{ "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 0.440244 ] [ 0.666667 0.333333 0.940244 ] [ 0.666667 0.333333 0.559756 ] [ 0.333333 0.666667 0.059756 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0 0 0.349848 ] [ 0 0 0.849848 ] [ 0 0 0.650152 ] [ 0 0 0.150152 ] [ 0.836292 0.163708 0.408117 ] [ 0.836292 0.672584 0.408117 ] [ 0.327416 0.163708 0.408117 ] [ 0.672584 0.836292 0.908117 ] [ 0.163708 0.327416 0.591883 ] [ 0.163708 0.836292 0.908117 ] [ 0.163708 0.327416 0.908117 ] [ 0.836292 0.163708 0.091883 ] [ 0.327416 0.163708 0.091883 ] [ 0.672584 0.836292 0.591883 ] [ 0.143031 0.286062 0.25 ] [ 0.856969 0.143031 0.75 ] [ 0.286062 0.143031 0.75 ] [ 0.713938 0.856969 0.25 ] [ 0.143031 0.856969 0.25 ] [ 0.856969 0.713938 0.75 ] [ 0.836292 0.672584 0.091883 ] [ 0.163708 0.836292 0.591883 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Te" "Te" "Te" "Te" "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" 5.95466408998 "source-unit" "angstrom" } "c" { "source-value" 14.62747189 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.985559478928572 "source-unit" "eV" } }