{ "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 ] [ 0.666667 0.333333 0.333333 ] [ 0.333333 0.666667 0.666667 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.833333 ] [ 0.333333 0.666667 0.166667 ] [ 0 0 0.861943 ] [ 0.666667 0.333333 0.195276 ] [ 0.333333 0.666667 0.52861 ] [ 0 0 0.138057 ] [ 0.666667 0.333333 0.47139 ] [ 0.333333 0.666667 0.804724 ] [ 0.364479 0.18224 0.606432 ] [ 0.031146 0.515573 0.939765 ] [ 0.697813 0.848906 0.273098 ] [ 0.81776 0.18224 0.606432 ] [ 0.484427 0.515573 0.939765 ] [ 0.151094 0.848906 0.273098 ] [ 0.81776 0.635521 0.606432 ] [ 0.484427 0.968854 0.939765 ] [ 0.151094 0.302187 0.273098 ] [ 0.18224 0.364479 0.393568 ] [ 0.848906 0.697813 0.726902 ] [ 0.515573 0.031146 0.060235 ] [ 0.18224 0.81776 0.393568 ] [ 0.848906 0.151094 0.726902 ] [ 0.515573 0.484427 0.060235 ] [ 0.635521 0.81776 0.393568 ] [ 0.302187 0.151094 0.726902 ] [ 0.968854 0.484427 0.060235 ] [ 0 0 0.713373 ] [ 0.666667 0.333333 0.046706 ] [ 0.333333 0.666667 0.380039 ] [ 0 0 0.286627 ] [ 0.666667 0.333333 0.619961 ] [ 0.333333 0.666667 0.953294 ] [ 0.888 0.112 0.405154 ] [ 0.554667 0.445333 0.738487 ] [ 0.221334 0.778666 0.071821 ] [ 0.888 0.776001 0.405154 ] [ 0.554667 0.109334 0.738487 ] [ 0.221334 0.442667 0.071821 ] [ 0.223999 0.112 0.405154 ] [ 0.890666 0.445333 0.738487 ] [ 0.557333 0.778666 0.071821 ] [ 0.112 0.888 0.594846 ] [ 0.778666 0.221334 0.928179 ] [ 0.445333 0.554667 0.261513 ] [ 0.112 0.223999 0.594846 ] [ 0.778666 0.557333 0.928179 ] [ 0.445333 0.890666 0.261513 ] [ 0.776001 0.888 0.594846 ] [ 0.442667 0.221334 0.928179 ] [ 0.109334 0.554667 0.261513 ] [ 0.169378 0.338757 0.741027 ] [ 0.836045 0.67209 0.074361 ] [ 0.502712 0.005423 0.407694 ] [ 0.661243 0.830622 0.741027 ] [ 0.32791 0.163955 0.074361 ] [ 0.994577 0.497288 0.407694 ] [ 0.018813 0.68548 0.333333 ] [ 0.68548 0.018813 0.666667 ] [ 0.352146 0.352146 0 ] [ 0.666667 0.981187 0.333333 ] [ 0.333333 0.31452 0.666667 ] [ 0 0.647854 0 ] [ 0.31452 0.333333 0.333333 ] [ 0.981187 0.666667 0.666667 ] [ 0.647854 0 0 ] [ 0.31452 0.981187 0.333333 ] [ 0.981187 0.31452 0.666667 ] [ 0.647854 0.647854 0 ] [ 0.666667 0.68548 0.333333 ] [ 0.333333 0.018813 0.666667 ] [ 0 0.352146 0 ] [ 0.018813 0.333333 0.333333 ] [ 0.68548 0.666667 0.666667 ] [ 0.352146 0 0 ] [ 0.811834 0.188166 0.540048 ] [ 0.4785 0.5215 0.873381 ] [ 0.145167 0.854833 0.206715 ] [ 0.376333 0.188166 0.540048 ] [ 0.043 0.5215 0.873381 ] [ 0.709666 0.854833 0.206715 ] [ 0.811834 0.623667 0.540048 ] [ 0.4785 0.957 0.873381 ] [ 0.145167 0.290334 0.206715 ] [ 0.188166 0.376333 0.459952 ] [ 0.854833 0.709666 0.793285 ] [ 0.5215 0.043 0.126619 ] [ 0.188166 0.811834 0.459952 ] [ 0.854833 0.145167 0.793285 ] [ 0.5215 0.4785 0.126619 ] [ 0.623667 0.811834 0.459952 ] [ 0.290334 0.145167 0.793285 ] [ 0.957 0.4785 0.126619 ] [ 0.830622 0.661243 0.258973 ] [ 0.497288 0.994577 0.592306 ] [ 0.163955 0.32791 0.925639 ] [ 0.830622 0.169378 0.258973 ] [ 0.497288 0.502712 0.592306 ] [ 0.163955 0.836045 0.925639 ] [ 0.338757 0.169378 0.258973 ] [ 0.005423 0.502712 0.592306 ] [ 0.67209 0.836045 0.925639 ] [ 0.169378 0.830622 0.741027 ] [ 0.836045 0.163955 0.074361 ] [ 0.502712 0.497288 0.407694 ] ] } "species" { "source-value" [ "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Rb" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.86191402223 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }