{ "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 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.915991 ] [ 0.666667 0.333333 0.415991 ] [ 0.666667 0.333333 0.084009 ] [ 0.333333 0.666667 0.584009 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.160143 ] [ 0.666667 0.333333 0.660143 ] [ 0.666667 0.333333 0.839857 ] [ 0.333333 0.666667 0.339857 ] [ 0.489294 0.978588 0.25 ] [ 0.510706 0.489294 0.75 ] [ 0.978588 0.489294 0.75 ] [ 0.021412 0.510706 0.25 ] [ 0.489294 0.510706 0.25 ] [ 0.510706 0.021412 0.75 ] [ 0.172733 0.345465 0.416669 ] [ 0.827267 0.172733 0.916669 ] [ 0.345465 0.172733 0.916669 ] [ 0.654535 0.827267 0.416669 ] [ 0.172733 0.827267 0.416669 ] [ 0.827267 0.654535 0.583331 ] [ 0.827267 0.172733 0.583331 ] [ 0.827267 0.654535 0.916669 ] [ 0.345465 0.172733 0.583331 ] [ 0.654535 0.827267 0.083331 ] [ 0.172733 0.345465 0.083331 ] [ 0.172733 0.827267 0.083331 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Zn" "Zn" "Ir" "Ir" "Ir" "Ir" "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" 5.84800470746 "source-unit" "angstrom" } "c" { "source-value" 14.39792115 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.316701667666666 "source-unit" "eV" } }