{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-rhombohedral-crystal-npt" "instance-id" 1 "space-group" { "source-value" "R3m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.984107 ] [ 0.666667 0.333333 0.317441 ] [ 0.333333 0.666667 0.650774 ] [ 0.793306 0.586612 0.741047 ] [ 0.793306 0.206694 0.741047 ] [ 0.413388 0.206694 0.741047 ] [ 0.459973 0.919945 0.07438 ] [ 0.459973 0.540027 0.07438 ] [ 0.080055 0.540027 0.07438 ] [ 0.126639 0.253278 0.407714 ] [ 0.126639 0.873361 0.407714 ] [ 0.746722 0.873361 0.407714 ] [ 0.588636 0.794318 0.177804 ] [ 0.205682 0.794318 0.177804 ] [ 0.205682 0.411364 0.177804 ] [ 0.255303 0.127651 0.511138 ] [ 0.872349 0.127651 0.511138 ] [ 0.872349 0.744697 0.511138 ] [ 0.92197 0.460985 0.844471 ] [ 0.539015 0.460985 0.844471 ] [ 0.539015 0.07803 0.844471 ] [ 0.878575 0.757151 0.940265 ] [ 0 0 0.251479 ] [ 0.878575 0.121425 0.940265 ] [ 0.242849 0.121425 0.940265 ] [ 0.545242 0.090484 0.273598 ] [ 0.666667 0.333333 0.584813 ] [ 0.545242 0.454758 0.273598 ] [ 0.909516 0.454758 0.273598 ] [ 0.211909 0.423818 0.606932 ] [ 0.333333 0.666667 0.918146 ] [ 0.211909 0.788091 0.606932 ] [ 0.576182 0.788091 0.606932 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 8.40661111 "source-unit" "angstrom" } "alpha" { "source-value" 90 "source-unit" "degree" } }