{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R-3" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.00021 ] [ 0.666667 0.333333 0.99979 ] [ 0 0 0.333544 ] [ 0.333333 0.666667 0.333123 ] [ 0.666667 0.333333 0.666877 ] [ 0 0 0.666456 ] [ 0 0 0 ] [ 0.629814 0.998169 0.883525 ] [ 0.631645 0.629814 0.116475 ] [ 0.998169 0.368355 0.116475 ] [ 0.001831 0.631645 0.883525 ] [ 0.368355 0.370186 0.883525 ] [ 0.370186 0.001831 0.116475 ] [ 0.666667 0.333333 0.333333 ] [ 0.29648 0.331502 0.216858 ] [ 0.298312 0.963147 0.449808 ] [ 0.664835 0.701688 0.449808 ] [ 0.668498 0.964978 0.216858 ] [ 0.035022 0.70352 0.216858 ] [ 0.036853 0.335165 0.449808 ] [ 0.333333 0.666667 0.666667 ] [ 0.963147 0.664835 0.550192 ] [ 0.964978 0.29648 0.783142 ] [ 0.331502 0.035022 0.783142 ] [ 0.335165 0.298312 0.550192 ] [ 0.701688 0.036853 0.550192 ] [ 0.70352 0.668498 0.783142 ] [ 0.333333 0.666667 0.90061 ] [ 0.730039 0.993536 0.955049 ] [ 0.278073 0.290602 0.137301 ] [ 0.987471 0.278073 0.862699 ] [ 0.736503 0.730039 0.044951 ] [ 0.993536 0.263497 0.044951 ] [ 0.290602 0.012529 0.862699 ] [ 0.333333 0.666667 0.09823 ] [ 0.666667 0.333333 0.90177 ] [ 0.709398 0.987471 0.137301 ] [ 0.006464 0.736503 0.955049 ] [ 0.263497 0.269961 0.955049 ] [ 0.012529 0.721927 0.137301 ] [ 0.721927 0.709398 0.862699 ] [ 0.269961 0.006464 0.044951 ] [ 0.666667 0.333333 0.09939 ] [ 0 0 0.233943 ] [ 0.396705 0.326869 0.288382 ] [ 0.944739 0.623935 0.470635 ] [ 0.654138 0.611406 0.196032 ] [ 0.403169 0.063372 0.378284 ] [ 0.660203 0.596831 0.378284 ] [ 0.957269 0.345862 0.196032 ] [ 0 0 0.431563 ] [ 0.333333 0.666667 0.235104 ] [ 0.376065 0.320804 0.470635 ] [ 0.673131 0.069836 0.288382 ] [ 0.930164 0.603295 0.288382 ] [ 0.679196 0.055261 0.470635 ] [ 0.388594 0.042731 0.196032 ] [ 0.936628 0.339797 0.378284 ] [ 0.333333 0.666667 0.432723 ] [ 0.666667 0.333333 0.567277 ] [ 0.063372 0.660203 0.621716 ] [ 0.611406 0.957269 0.803968 ] [ 0.320804 0.944739 0.529365 ] [ 0.069836 0.396705 0.711618 ] [ 0.326869 0.930164 0.711618 ] [ 0.623935 0.679196 0.529365 ] [ 0.666667 0.333333 0.764896 ] [ 0 0 0.568437 ] [ 0.042731 0.654138 0.803968 ] [ 0.339797 0.403169 0.621716 ] [ 0.596831 0.936628 0.621716 ] [ 0.345862 0.388594 0.803968 ] [ 0.055261 0.376065 0.529365 ] [ 0.603295 0.673131 0.711618 ] [ 0 0 0.766057 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "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" "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" 6.56559336 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }