{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Fm-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.25 ] [ 0.75 0.25 0.75 ] [ 0.75 0.75 0.75 ] [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.75 ] [ 0.25 0.25 0.25 ] [ 0.25 0.75 0.25 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.24283 0 ] [ 0 0.75717 0.5 ] [ 0.75717 0 0.5 ] [ 0.5 0 0.75717 ] [ 0.74283 0 0 ] [ 0 0 0.74283 ] [ 0.5 0.74283 0.5 ] [ 0 0.25717 0 ] [ 0.75717 0.5 0 ] [ 0.5 0.5 0.25717 ] [ 0.74283 0.5 0.5 ] [ 0 0.5 0.24283 ] [ 0 0.24283 0.5 ] [ 0.5 0.75717 0 ] [ 0.25717 0 0 ] [ 0 0 0.25717 ] [ 0.24283 0 0.5 ] [ 0.5 0 0.24283 ] [ 0 0.74283 0 ] [ 0.5 0.25717 0.5 ] [ 0.25717 0.5 0.5 ] [ 0 0.5 0.75717 ] [ 0.24283 0.5 0 ] [ 0.5 0.5 0.74283 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sc" "Sc" "Sc" "Sc" "Ir" "Ir" "Ir" "Ir" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "fcc" ] } "a" { "source-value" 8.2355782524 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.2349350125 "source-unit" "eV" } }