{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.353117 ] [ 0.666667 0.333333 0.853117 ] [ 0.666667 0.333333 0.646883 ] [ 0.333333 0.666667 0.146883 ] [ 0 0 0.677397 ] [ 0 0 0.177397 ] [ 0 0 0.322603 ] [ 0 0 0.822603 ] [ 0.666667 0.333333 0.432987 ] [ 0.333333 0.666667 0.932987 ] [ 0.333333 0.666667 0.567013 ] [ 0.666667 0.333333 0.067013 ] [ 0.145182 0.290364 0.676117 ] [ 0.854818 0.145182 0.176117 ] [ 0.290364 0.145182 0.176117 ] [ 0.709636 0.854818 0.676117 ] [ 0.145182 0.854818 0.676117 ] [ 0.854818 0.709636 0.323883 ] [ 0.854818 0.145182 0.323883 ] [ 0.854818 0.709636 0.176117 ] [ 0.290364 0.145182 0.323883 ] [ 0.709636 0.854818 0.823883 ] [ 0.145182 0.290364 0.823883 ] [ 0.145182 0.854818 0.823883 ] [ 0.521109 0.042218 0.434332 ] [ 0.478891 0.521109 0.934332 ] [ 0.042218 0.521109 0.934332 ] [ 0.957782 0.478891 0.434332 ] [ 0.521109 0.478891 0.434332 ] [ 0.478891 0.957782 0.565668 ] [ 0.478891 0.521109 0.565668 ] [ 0.478891 0.957782 0.934332 ] [ 0.042218 0.521109 0.565668 ] [ 0.957782 0.478891 0.065668 ] [ 0.521109 0.042218 0.065668 ] [ 0.521109 0.478891 0.065668 ] [ 0.333333 0.666667 0.25 ] [ 0.666667 0.333333 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Na" "Na" "Ce" "Ce" "Ce" "Ce" "C" "C" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.14827891636 "source-unit" "angstrom" } "c" { "source-value" 23.18747046 "source-unit" "angstrom" } }