{ "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 0 0.348396 ] [ 0.666667 0.333333 0.681729 ] [ 0.333333 0.666667 0.015062 ] [ 0 0 0.651604 ] [ 0.666667 0.333333 0.984938 ] [ 0.333333 0.666667 0.318271 ] [ 0 0 0.144641 ] [ 0.666667 0.333333 0.477974 ] [ 0.333333 0.666667 0.811308 ] [ 0 0 0.855359 ] [ 0.666667 0.333333 0.188692 ] [ 0.333333 0.666667 0.522026 ] [ 0.664649 0.622191 0.583802 ] [ 0.331316 0.955524 0.917135 ] [ 0.997983 0.288857 0.250468 ] [ 0.377809 0.042459 0.583802 ] [ 0.044476 0.375792 0.917135 ] [ 0.711143 0.709125 0.250468 ] [ 0.957541 0.335351 0.583802 ] [ 0.624208 0.668684 0.917135 ] [ 0.290875 0.002017 0.250468 ] [ 0.335351 0.377809 0.416198 ] [ 0.002017 0.711143 0.749532 ] [ 0.668684 0.044476 0.082865 ] [ 0.622191 0.957541 0.416198 ] [ 0.288857 0.290875 0.749532 ] [ 0.955524 0.624208 0.082865 ] [ 0.042459 0.664649 0.416198 ] [ 0.709125 0.997983 0.749532 ] [ 0.375792 0.331316 0.082865 ] [ 0.082476 0.854809 0.400749 ] [ 0.749143 0.188142 0.734083 ] [ 0.41581 0.521475 0.067416 ] [ 0.145191 0.227668 0.400749 ] [ 0.811858 0.561001 0.734083 ] [ 0.478525 0.894334 0.067416 ] [ 0.772332 0.917524 0.400749 ] [ 0.438999 0.250857 0.734083 ] [ 0.105666 0.58419 0.067416 ] [ 0.917524 0.145191 0.599251 ] [ 0.58419 0.478525 0.932584 ] [ 0.250857 0.811858 0.265917 ] [ 0.854809 0.772332 0.599251 ] [ 0.521475 0.105666 0.932584 ] [ 0.188142 0.438999 0.265917 ] [ 0.227668 0.082476 0.599251 ] [ 0.894334 0.41581 0.932584 ] [ 0.561001 0.749143 0.265917 ] [ 0.83906 0.539141 0.422628 ] [ 0.505726 0.872474 0.755961 ] [ 0.172393 0.205807 0.089295 ] [ 0.460859 0.299919 0.422628 ] [ 0.127526 0.633252 0.755961 ] [ 0.794193 0.966586 0.089295 ] [ 0.700081 0.16094 0.422628 ] [ 0.366748 0.494274 0.755961 ] [ 0.033414 0.827607 0.089295 ] [ 0.16094 0.460859 0.577372 ] [ 0.827607 0.794193 0.910705 ] [ 0.494274 0.127526 0.244039 ] [ 0.458893 0.135945 0.526343 ] [ 0.125559 0.469278 0.859677 ] [ 0.792226 0.802612 0.19301 ] [ 0.677052 0.541107 0.526343 ] [ 0.343719 0.874441 0.859677 ] [ 0.010386 0.207774 0.19301 ] [ 0.864055 0.322948 0.526343 ] [ 0.530722 0.656281 0.859677 ] [ 0.197388 0.989614 0.19301 ] [ 0.541107 0.864055 0.473657 ] [ 0.207774 0.197388 0.80699 ] [ 0.874441 0.530722 0.140323 ] [ 0.322948 0.458893 0.473657 ] [ 0.989614 0.792226 0.80699 ] [ 0.656281 0.125559 0.140323 ] [ 0.135945 0.677052 0.473657 ] [ 0.802612 0.010386 0.80699 ] [ 0.469278 0.343719 0.140323 ] [ 0.856172 0.773346 0.298098 ] [ 0.522838 0.106679 0.631431 ] [ 0.189505 0.440013 0.964765 ] [ 0.917174 0.143828 0.298098 ] [ 0.583841 0.477162 0.631431 ] [ 0.250508 0.810495 0.964765 ] [ 0.226654 0.082826 0.298098 ] [ 0.893321 0.416159 0.631431 ] [ 0.559987 0.749492 0.964765 ] [ 0.143828 0.226654 0.701902 ] [ 0.810495 0.559987 0.035235 ] [ 0.477162 0.893321 0.368569 ] [ 0.082826 0.856172 0.701902 ] [ 0.749492 0.189505 0.035235 ] [ 0.416159 0.522838 0.368569 ] [ 0.773346 0.917174 0.701902 ] [ 0.440013 0.250508 0.035235 ] [ 0.106679 0.583841 0.368569 ] [ 0.299919 0.83906 0.577372 ] [ 0.966586 0.172393 0.910705 ] [ 0.633252 0.505726 0.244039 ] [ 0.539141 0.700081 0.577372 ] [ 0.205807 0.033414 0.910705 ] [ 0.872474 0.366748 0.244039 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "Cr" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "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" "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" 8.28457732968 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }