{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.09225 ] [ 0.333333 0.666667 0.59225 ] [ 0.333333 0.666667 0.90775 ] [ 0.666667 0.333333 0.40775 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.155116 ] [ 0.666667 0.333333 0.655116 ] [ 0.666667 0.333333 0.844884 ] [ 0.333333 0.666667 0.344884 ] [ 0.177224 0.354449 0.090068 ] [ 0.822776 0.177224 0.590068 ] [ 0.354449 0.177224 0.590068 ] [ 0.645551 0.822776 0.090068 ] [ 0.177224 0.822776 0.090068 ] [ 0.822776 0.645551 0.909932 ] [ 0.822776 0.177224 0.909932 ] [ 0.822776 0.645551 0.590068 ] [ 0.354449 0.177224 0.909932 ] [ 0.645551 0.822776 0.409932 ] [ 0.177224 0.354449 0.409932 ] [ 0.177224 0.822776 0.409932 ] [ 0.034315 0.517158 0.25 ] [ 0.517158 0.034315 0.75 ] [ 0.517158 0.482842 0.75 ] [ 0.482842 0.517158 0.25 ] [ 0.482842 0.965685 0.25 ] [ 0.965685 0.482842 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Ru" "Ru" "Ru" "Ru" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.94960309637 "source-unit" "angstrom" } "c" { "source-value" 14.72319856 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.518247872666667 "source-unit" "eV" } }