{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.937511 ] [ 0.333333 0.666667 0.851266 ] [ 0 0 0.115003 ] [ 0 0 0.884997 ] [ 0.666667 0.333333 0.062489 ] [ 0.666667 0.333333 0.982656 ] [ 0.333333 0.666667 0.017344 ] [ 0.666667 0.333333 0.148734 ] [ 0 0 0.270844 ] [ 0 0 0.184599 ] [ 0.666667 0.333333 0.448336 ] [ 0.666667 0.333333 0.21833 ] [ 0.333333 0.666667 0.395822 ] [ 0.333333 0.666667 0.315989 ] [ 0 0 0.350678 ] [ 0.333333 0.666667 0.482067 ] [ 0.666667 0.333333 0.604178 ] [ 0.666667 0.333333 0.517933 ] [ 0.333333 0.666667 0.78167 ] [ 0.333333 0.666667 0.551664 ] [ 0 0 0.729156 ] [ 0 0 0.649322 ] [ 0.666667 0.333333 0.684011 ] [ 0 0 0.815401 ] [ 0 0 0.03907 ] [ 0 0 0.96093 ] [ 0.666667 0.333333 0.372404 ] [ 0.666667 0.333333 0.294263 ] [ 0.333333 0.666667 0.705737 ] [ 0.333333 0.666667 0.627596 ] [ 0.666667 0.333333 0.916798 ] [ 0.333333 0.666667 0.083202 ] [ 0.333333 0.666667 0.166667 ] [ 0.333333 0.666667 0.250131 ] [ 0 0 0.416536 ] [ 1 1 0.5 ] [ 0 0 0.583464 ] [ 0.666667 0.333333 0.749869 ] [ 0.666667 0.333333 0.833333 ] [ 0.691292 0.845646 0.977768 ] [ 0.173159 0.826841 0.147806 ] [ 0.835599 0.164401 0.941303 ] [ 0.346318 0.173159 0.852194 ] [ 0.985166 0.492583 0.902304 ] [ 0.671199 0.835599 0.058697 ] [ 0.653682 0.826841 0.147806 ] [ 0.507417 0.492583 0.902304 ] [ 0.492583 0.507417 0.097696 ] [ 0.826841 0.653682 0.852194 ] [ 0.492583 0.985166 0.097696 ] [ 0.507417 0.014834 0.902304 ] [ 0.826841 0.173159 0.852194 ] [ 0.835599 0.671199 0.941303 ] [ 0.308708 0.154354 0.022232 ] [ 0.173159 0.346318 0.147806 ] [ 0.154354 0.308708 0.977768 ] [ 0.164401 0.835599 0.058697 ] [ 0.014834 0.507417 0.097696 ] [ 0.328801 0.164401 0.941303 ] [ 0.154354 0.845646 0.977768 ] [ 0.845646 0.691292 0.022232 ] [ 0.845646 0.154354 0.022232 ] [ 0.164401 0.328801 0.058697 ] [ 0.357959 0.178979 0.311101 ] [ 0.839826 0.160174 0.481139 ] [ 0.502266 0.497734 0.274636 ] [ 0.012985 0.506492 0.185527 ] [ 0.651833 0.825916 0.235637 ] [ 0.337865 0.168933 0.392031 ] [ 0.320349 0.160174 0.481139 ] [ 0.174084 0.825916 0.235637 ] [ 0.15925 0.84075 0.431029 ] [ 0.493508 0.987015 0.185527 ] [ 0.15925 0.318499 0.431029 ] [ 0.174084 0.348167 0.235637 ] [ 0.493508 0.506492 0.185527 ] [ 0.502266 0.004532 0.274636 ] [ 0.975375 0.487687 0.355565 ] [ 0.839826 0.679651 0.481139 ] [ 0.821021 0.642041 0.311101 ] [ 0.831067 0.168933 0.392031 ] [ 0.681501 0.84075 0.431029 ] [ 0.995468 0.497734 0.274636 ] [ 0.821021 0.178979 0.311101 ] [ 0.512313 0.024625 0.355565 ] [ 0.512313 0.487687 0.355565 ] [ 0.831067 0.662135 0.392031 ] [ 0.024625 0.512313 0.644435 ] [ 0.506492 0.493508 0.814473 ] [ 0.168933 0.831067 0.607969 ] [ 0.679651 0.839826 0.518861 ] [ 0.318499 0.15925 0.568971 ] [ 0.004532 0.502266 0.725364 ] [ 0.987015 0.493508 0.814473 ] [ 0.84075 0.15925 0.568971 ] [ 0.825916 0.174084 0.764363 ] [ 0.160174 0.320349 0.518861 ] [ 0.825916 0.651833 0.764363 ] [ 0.84075 0.681501 0.568971 ] [ 0.160174 0.839826 0.518861 ] [ 0.168933 0.337865 0.607969 ] [ 0.642041 0.821021 0.688899 ] [ 0.506492 0.012985 0.814473 ] [ 0.487687 0.975375 0.644435 ] [ 0.497734 0.502266 0.725364 ] [ 0.348167 0.174084 0.764363 ] [ 0.662135 0.831067 0.607969 ] [ 0.487687 0.512313 0.644435 ] [ 0.178979 0.357959 0.688899 ] [ 0.178979 0.821021 0.688899 ] [ 0.497734 0.995468 0.725364 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Re" "Re" "Re" "Re" "Re" "Re" "W" "W" "W" "W" "W" "W" "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" 5.82726238 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }