{ "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 0.997322 ] [ 0.666667 0.333333 0.330656 ] [ 0.333333 0.666667 0.663989 ] [ 0 0 0.161337 ] [ 0.666667 0.333333 0.49467 ] [ 0.333333 0.666667 0.828003 ] [ 0 0 0.581481 ] [ 0.666667 0.333333 0.914814 ] [ 0.333333 0.666667 0.248148 ] [ 0 0 0.422157 ] [ 0.666667 0.333333 0.75549 ] [ 0.333333 0.666667 0.088824 ] [ 0 0 0.860695 ] [ 0.666667 0.333333 0.194029 ] [ 0.333333 0.666667 0.527362 ] [ 0 0 0.736519 ] [ 0.666667 0.333333 0.069852 ] [ 0.333333 0.666667 0.403185 ] [ 0 0 0.297845 ] [ 0.666667 0.333333 0.631178 ] [ 0.333333 0.666667 0.964511 ] [ 0.828488 0.666959 0.24586 ] [ 0.495155 0.000292 0.579193 ] [ 0.161821 0.333626 0.912527 ] [ 0.333041 0.161529 0.24586 ] [ 0.999708 0.494862 0.579193 ] [ 0.666374 0.828196 0.912527 ] [ 0.838471 0.171512 0.24586 ] [ 0.505138 0.504845 0.579193 ] [ 0.171804 0.838179 0.912527 ] [ 0.654263 0.804327 0.46853 ] [ 0.32093 0.137661 0.801863 ] [ 0.987597 0.470994 0.135197 ] [ 0.195673 0.849936 0.46853 ] [ 0.862339 0.18327 0.801863 ] [ 0.529006 0.516603 0.135197 ] [ 0.150064 0.345737 0.46853 ] [ 0.81673 0.67907 0.801863 ] [ 0.483397 0.012403 0.135197 ] [ 0.677961 0.804521 0.356058 ] [ 0.344627 0.137854 0.689392 ] [ 0.011294 0.471188 0.022725 ] [ 0.195479 0.87344 0.356058 ] [ 0.862146 0.206773 0.689392 ] [ 0.528812 0.540106 0.022725 ] [ 0.12656 0.322039 0.356058 ] [ 0.793227 0.655373 0.689392 ] [ 0.459894 0.988706 0.022725 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "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" 6.02772506244 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }