{ "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 0.999925 ] [ 0 0 0.499976 ] [ 0 0 0.858318 ] [ 0 0 0.644782 ] [ 0 0 0.356817 ] [ 0.666667 0.333333 0.333258 ] [ 0.666667 0.333333 0.833309 ] [ 0.666667 0.333333 0.191651 ] [ 0.666667 0.333333 0.978115 ] [ 0.666667 0.333333 0.69015 ] [ 0.333333 0.666667 0.666591 ] [ 0.333333 0.666667 0.166642 ] [ 0.333333 0.666667 0.524984 ] [ 0.333333 0.666667 0.311449 ] [ 0.333333 0.666667 0.023483 ] [ 0 0 0.147106 ] [ 0.666667 0.333333 0.480439 ] [ 0.333333 0.666667 0.813772 ] [ 0.035205 0.66604 0.916502 ] [ 0.630835 0.964795 0.916502 ] [ 0.666399 0.626989 0.082825 ] [ 0.373011 0.03941 0.082825 ] [ 0.96059 0.333601 0.082825 ] [ 0.33396 0.369165 0.916502 ] [ 0.701872 0.999374 0.249835 ] [ 0.297502 0.298128 0.249835 ] [ 0.333066 0.960322 0.416158 ] [ 0.039678 0.372744 0.416158 ] [ 0.627256 0.666934 0.416158 ] [ 0.000626 0.702498 0.249835 ] [ 0.368539 0.332707 0.583169 ] [ 0.964168 0.631461 0.583169 ] [ 0.999733 0.293656 0.749491 ] [ 0.706344 0.706077 0.749491 ] [ 0.293923 0.000267 0.749491 ] [ 0.667293 0.035832 0.583169 ] [ 0.200147 0.023314 0.689878 ] [ 0.976686 0.176833 0.689878 ] [ 0.010631 0.831109 0.928603 ] [ 0.823167 0.799853 0.689878 ] [ 0.791706 0.007269 0.186729 ] [ 0.842263 0.502638 0.910548 ] [ 0.820478 0.989369 0.928603 ] [ 0.660375 0.157737 0.910548 ] [ 0.01046 0.199274 0.811257 ] [ 0.497362 0.339625 0.910548 ] [ 0.827662 0.810288 0.067938 ] [ 0.800726 0.811186 0.811257 ] [ 0.215563 0.208294 0.186729 ] [ 0.168891 0.179522 0.928603 ] [ 0.49991 0.649312 0.092951 ] [ 0.992731 0.784437 0.186729 ] [ 0.350688 0.850598 0.092951 ] [ 0.189712 0.017374 0.067938 ] [ 0.149402 0.50009 0.092951 ] [ 0.188814 0.98954 0.811257 ] [ 0.188604 0.196442 0.310461 ] [ 0.982626 0.172338 0.067938 ] [ 0.007838 0.811396 0.310461 ] [ 0.803558 0.992162 0.310461 ] [ 0.866813 0.356647 0.023211 ] [ 0.643353 0.510166 0.023211 ] [ 0.677298 0.164442 0.261936 ] [ 0.489834 0.133187 0.023211 ] [ 0.458373 0.340602 0.520062 ] [ 0.50893 0.835971 0.243882 ] [ 0.487144 0.322702 0.261936 ] [ 0.327041 0.49107 0.243882 ] [ 0.677127 0.532607 0.14459 ] [ 0.164029 0.672959 0.243882 ] [ 0.494329 0.143621 0.401272 ] [ 0.467393 0.144519 0.14459 ] [ 0.88223 0.541627 0.520062 ] [ 0.835558 0.512856 0.261936 ] [ 0.166576 0.982645 0.426285 ] [ 0.659398 0.11777 0.520062 ] [ 0.017355 0.183931 0.426285 ] [ 0.856379 0.350708 0.401272 ] [ 0.816069 0.833424 0.426285 ] [ 0.855481 0.322873 0.14459 ] [ 0.855271 0.529775 0.643794 ] [ 0.649292 0.505671 0.401272 ] [ 0.674505 0.144729 0.643794 ] [ 0.470225 0.325495 0.643794 ] [ 0.53348 0.68998 0.356544 ] [ 0.31002 0.8435 0.356544 ] [ 0.343965 0.497776 0.59527 ] [ 0.1565 0.46652 0.356544 ] [ 0.125039 0.673936 0.853396 ] [ 0.175597 0.169305 0.577215 ] [ 0.153811 0.656035 0.59527 ] [ 0.993708 0.824403 0.577215 ] [ 0.343794 0.865941 0.477924 ] [ 0.830695 0.006292 0.577215 ] [ 0.160995 0.476954 0.734605 ] [ 0.134059 0.477853 0.477924 ] [ 0.548896 0.874961 0.853396 ] [ 0.502224 0.846189 0.59527 ] [ 0.833243 0.315979 0.759618 ] [ 0.326064 0.451104 0.853396 ] [ 0.684021 0.517264 0.759618 ] [ 0.523046 0.684041 0.734605 ] [ 0.482736 0.166757 0.759618 ] [ 0.522147 0.656206 0.477924 ] [ 0.521937 0.863109 0.977127 ] [ 0.315959 0.839005 0.734605 ] [ 0.341171 0.478063 0.977127 ] [ 0.136891 0.658829 0.977127 ] ] } "species" { "source-value" [ "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Mn" "Mn" "Mn" "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" 8.7462289 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }