{ "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 0 0.281487 ] [ 0.666667 0.333333 0.614821 ] [ 0.333333 0.666667 0.948154 ] [ 0 0 0.130834 ] [ 0.666667 0.333333 0.464167 ] [ 0.333333 0.666667 0.797501 ] [ 0 0 0.718513 ] [ 0.666667 0.333333 0.051846 ] [ 0.333333 0.666667 0.385179 ] [ 0 0 0.869166 ] [ 0.666667 0.333333 0.202499 ] [ 0.333333 0.666667 0.535833 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.41254 ] [ 0.666667 0.333333 0.745873 ] [ 0.333333 0.666667 0.079206 ] [ 0 0 0.58746 ] [ 0.666667 0.333333 0.920794 ] [ 0.333333 0.666667 0.254127 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0.157262 0.314523 0.622222 ] [ 0.823928 0.647857 0.955555 ] [ 0.490595 0.98119 0.288888 ] [ 0.842738 0.685477 0.377778 ] [ 0.509405 0.01881 0.711112 ] [ 0.176072 0.352143 0.044445 ] [ 0.685477 0.842738 0.622222 ] [ 0.352143 0.176072 0.955555 ] [ 0.01881 0.509405 0.288888 ] [ 0.853495 0.146505 0.542138 ] [ 0.520162 0.479838 0.875471 ] [ 0.186828 0.813172 0.208804 ] [ 0.314523 0.157262 0.377778 ] [ 0.98119 0.490595 0.711112 ] [ 0.647857 0.823928 0.044445 ] [ 0.29301 0.146505 0.542138 ] [ 0.959676 0.479838 0.875471 ] [ 0.626343 0.813172 0.208804 ] [ 0.853495 0.70699 0.542138 ] [ 0.520162 0.040324 0.875471 ] [ 0.186828 0.373657 0.208804 ] [ 0.70699 0.853495 0.457862 ] [ 0.373657 0.186828 0.791196 ] [ 0.040324 0.520162 0.124529 ] [ 0.146505 0.29301 0.457862 ] [ 0.813172 0.626343 0.791196 ] [ 0.479838 0.959676 0.124529 ] [ 0.157262 0.842738 0.622222 ] [ 0.823928 0.176072 0.955555 ] [ 0.490595 0.509405 0.288888 ] [ 0.146505 0.853495 0.457862 ] [ 0.813172 0.186828 0.791196 ] [ 0.479838 0.520162 0.124529 ] [ 0.842738 0.157262 0.377778 ] [ 0.509405 0.490595 0.711112 ] [ 0.176072 0.823928 0.044445 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ce" "Ce" "Ce" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 5.88907978586 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }