{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "F-43m" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.75 0.25 ] [ 0.25 0.25 0.75 ] [ 0.75 0.75 0.75 ] [ 0.75 0.25 0.25 ] [ 0.25 0.75 0.75 ] [ 0.25 0.25 0.25 ] [ 0.75 0.75 0.25 ] [ 0.75 0.25 0.75 ] [ 0 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0 0.5 0 ] [ 0.746602 0 0 ] [ 0 0 0.746602 ] [ 0.5 0.246602 0 ] [ 0.5 0.753398 0 ] [ 0 0 0.253398 ] [ 0.253398 0 0 ] [ 0.746602 0.5 0.5 ] [ 0 0.5 0.246602 ] [ 0.5 0.746602 0.5 ] [ 0.5 0.253398 0.5 ] [ 0 0.5 0.753398 ] [ 0.253398 0.5 0.5 ] [ 0.246602 0 0.5 ] [ 0.5 0 0.246602 ] [ 0 0.246602 0.5 ] [ 0 0.753398 0.5 ] [ 0.5 0 0.753398 ] [ 0.753398 0 0.5 ] [ 0.246602 0.5 0 ] [ 0.5 0.5 0.746602 ] [ 0 0.746602 0 ] [ 0 0.253398 0 ] [ 0.5 0.5 0.253398 ] [ 0.753398 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "La" "La" "La" "La" "Mg" "Mg" "Mg" "Mg" "Nb" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 8.13890531329 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.7293531060000005 "source-unit" "eV" } }