{ "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" [ [ 0.333333 0.666667 0.589909 ] [ 0.666667 0.333333 0.089909 ] [ 0.666667 0.333333 0.410091 ] [ 0.333333 0.666667 0.910091 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.347738 ] [ 0.666667 0.333333 0.847738 ] [ 0.666667 0.333333 0.652262 ] [ 0.333333 0.666667 0.152262 ] [ 0.483392 0.966785 0.25 ] [ 0.516608 0.483392 0.75 ] [ 0.966785 0.483392 0.75 ] [ 0.033215 0.516608 0.25 ] [ 0.483392 0.516608 0.25 ] [ 0.516608 0.033215 0.75 ] [ 0.173957 0.347914 0.414422 ] [ 0.826043 0.173957 0.914422 ] [ 0.347914 0.173957 0.914422 ] [ 0.652086 0.826043 0.414422 ] [ 0.173957 0.826043 0.414422 ] [ 0.826043 0.652086 0.585578 ] [ 0.826043 0.173957 0.585578 ] [ 0.826043 0.652086 0.914422 ] [ 0.347914 0.173957 0.585578 ] [ 0.652086 0.826043 0.085578 ] [ 0.173957 0.347914 0.085578 ] [ 0.173957 0.826043 0.085578 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Li" "Li" "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" 5.86772399437 "source-unit" "angstrom" } "c" { "source-value" 14.39386459 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.599927985333333 "source-unit" "eV" } }