{ "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 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 0 0.334363 ] [ 0.666667 0.333333 0.667697 ] [ 0.333333 0.666667 0.00103 ] [ 0 0 0.665637 ] [ 0.666667 0.333333 0.99897 ] [ 0.333333 0.666667 0.332303 ] [ 0.169374 0.830626 0.414395 ] [ 0.836041 0.163959 0.747728 ] [ 0.502707 0.497293 0.081062 ] [ 0.169374 0.338748 0.414395 ] [ 0.836041 0.672081 0.747728 ] [ 0.502707 0.005415 0.081062 ] [ 0.661252 0.830626 0.414395 ] [ 0.327919 0.163959 0.747728 ] [ 0.994585 0.497293 0.081062 ] [ 0.338748 0.169374 0.585605 ] [ 0.005415 0.502707 0.918938 ] [ 0.672081 0.836041 0.252272 ] [ 0.830626 0.169374 0.585605 ] [ 0.497293 0.502707 0.918938 ] [ 0.163959 0.836041 0.252272 ] [ 0.830626 0.661252 0.585605 ] [ 0.497293 0.994585 0.918938 ] [ 0.163959 0.327919 0.252272 ] [ 0 0 0 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.140278 ] [ 0.666667 0.333333 0.473611 ] [ 0.333333 0.666667 0.806944 ] [ 0 0 0.859722 ] [ 0.666667 0.333333 0.193056 ] [ 0.333333 0.666667 0.526389 ] ] } "species" { "source-value" [ "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Be" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.56632916263 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }