{ "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 0.597728 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.402272 ] [ 0.666667 0.333333 0.097728 ] [ 0.333333 0.666667 0.902272 ] [ 0 0 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.334546 ] [ 0.666667 0.333333 0.834546 ] [ 0.666667 0.333333 0.665454 ] [ 0.333333 0.666667 0.165454 ] [ 0.175307 0.824693 0.087663 ] [ 0.175307 0.350613 0.087663 ] [ 0.649387 0.824693 0.087663 ] [ 0.350613 0.175307 0.587663 ] [ 0.824693 0.649387 0.912337 ] [ 0.824693 0.175307 0.587663 ] [ 0.824693 0.649387 0.587663 ] [ 0.175307 0.824693 0.412337 ] [ 0.649387 0.824693 0.412337 ] [ 0.350613 0.175307 0.912337 ] [ 0.824693 0.175307 0.912337 ] [ 0.175307 0.350613 0.412337 ] [ 0.4894 0.978801 0.25 ] [ 0.5106 0.4894 0.75 ] [ 0.978801 0.4894 0.75 ] [ 0.021199 0.5106 0.25 ] [ 0.4894 0.5106 0.25 ] [ 0.5106 0.021199 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ce" "Ce" "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" 5.96724434042 "source-unit" "angstrom" } "c" { "source-value" 14.81953613 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.239307723 "source-unit" "eV" } }