{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.168272 0.912399 0.270387 ] [ 0 0 0 ] [ 0.630956 0.178093 0.953103 ] [ 0.831728 0.087601 0.729613 ] [ 0.444731 0.259378 0.684859 ] [ 0.642786 0.180539 0.451003 ] [ 0.262125 0.360692 0.406408 ] [ 0.466056 0.273159 0.186028 ] [ 0.082563 0.442628 0.137312 ] [ 0.274996 0.348923 0.908719 ] [ 0.917437 0.557372 0.862688 ] [ 0.093724 0.470581 0.641573 ] [ 0.737875 0.639308 0.593592 ] [ 0.906276 0.529419 0.358427 ] [ 0.555269 0.740622 0.315141 ] [ 0.725004 0.651077 0.091281 ] [ 0.369044 0.821907 0.046897 ] [ 0.533944 0.726841 0.813972 ] [ 0.357214 0.819461 0.548997 ] [ 0.577001 0.445693 0.378728 ] [ 0.404074 0.532072 0.120073 ] [ 0.595926 0.467928 0.879927 ] [ 0.24186 0.624332 0.852952 ] [ 0.422999 0.554307 0.621272 ] [ 0.038866 0.719353 0.560154 ] [ 0.235331 0.651668 0.337864 ] [ 0.872814 0.802946 0.301734 ] [ 0.052086 0.733399 0.078663 ] [ 0.673228 0.890399 0.003625 ] [ 0.840059 0.821252 0.794262 ] [ 0.528788 0.000016 0.754824 ] [ 0.682996 0.915719 0.533567 ] [ 0.317004 0.084281 0.466433 ] [ 0.471212 0.999984 0.245176 ] [ 0.159941 0.178748 0.205738 ] [ 0.326772 0.109601 0.996375 ] [ 0.947914 0.266601 0.921337 ] [ 0.127186 0.197054 0.698266 ] [ 0.764669 0.348332 0.662136 ] [ 0.961134 0.280647 0.439846 ] [ 0.75814 0.375668 0.147048 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 6.81031972 "source-unit" "angstrom" } "b" { "source-value" 6.89313153 "source-unit" "angstrom" } "c" { "source-value" 10.75721587 "source-unit" "angstrom" } "alpha" { "source-value" 96.90542435 "source-unit" "degree" } "beta" { "source-value" 103.99551703 "source-unit" "degree" } "gamma" { "source-value" 108.13812566 "source-unit" "degree" } }