{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3m1" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.214145 ] [ 0.333333 0.666667 0.081044 ] [ 0.666667 0.333333 0.63436 ] [ 0.666667 0.333333 0.918956 ] [ 0.333333 0.666667 0.36564 ] [ 0.333333 0.666667 0.785855 ] [ 0 0 0.817278 ] [ 0 0 0.182722 ] [ 0 0 0 ] [ 0.666667 0.333333 0.422247 ] [ 0.333333 0.666667 0.577753 ] [ 0.303211 0.151606 0.087102 ] [ 0.696789 0.848394 0.912898 ] [ 0.160877 0.839123 0.243992 ] [ 0.678245 0.839123 0.243992 ] [ 0.839123 0.678245 0.756008 ] [ 0.321755 0.160877 0.756008 ] [ 0.160877 0.321755 0.243992 ] [ 0.848394 0.696789 0.087102 ] [ 0.151606 0.303211 0.912898 ] [ 0.839123 0.160877 0.756008 ] [ 0.848394 0.151606 0.087102 ] [ 0.151606 0.848394 0.912898 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ru" "Ru" "Pt" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.9074379276 "source-unit" "angstrom" } "c" { "source-value" 15.28070023 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.282160479130435 "source-unit" "eV" } }