{ "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" [ [ 0.666667 0.333333 0.08836 ] [ 0.333333 0.666667 0.58836 ] [ 0.333333 0.666667 0.91164 ] [ 0.666667 0.333333 0.41164 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.162284 ] [ 0.666667 0.333333 0.662284 ] [ 0.666667 0.333333 0.837716 ] [ 0.333333 0.666667 0.337716 ] [ 0.180192 0.360384 0.091146 ] [ 0.819808 0.180192 0.591146 ] [ 0.360384 0.180192 0.591146 ] [ 0.639616 0.819808 0.091146 ] [ 0.180192 0.819808 0.091146 ] [ 0.819808 0.639616 0.908854 ] [ 0.819808 0.180192 0.908854 ] [ 0.819808 0.639616 0.591146 ] [ 0.360384 0.180192 0.908854 ] [ 0.639616 0.819808 0.408854 ] [ 0.180192 0.360384 0.408854 ] [ 0.180192 0.819808 0.408854 ] [ 0.017198 0.508599 0.25 ] [ 0.508599 0.017198 0.75 ] [ 0.508599 0.491401 0.75 ] [ 0.491401 0.508599 0.25 ] [ 0.491401 0.982802 0.25 ] [ 0.982802 0.491401 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Os" "Os" "Os" "Os" "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" } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.98391153326 "source-unit" "angstrom" } "c" { "source-value" 14.48351881 "source-unit" "angstrom" } }