{ "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 0.605532 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.394468 ] [ 0.666667 0.333333 0.105532 ] [ 0.333333 0.666667 0.894468 ] [ 0 0 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.333093 ] [ 0.666667 0.333333 0.833093 ] [ 0.666667 0.333333 0.666907 ] [ 0.333333 0.666667 0.166907 ] [ 0.178303 0.821697 0.093968 ] [ 0.178303 0.356606 0.093968 ] [ 0.643394 0.821697 0.093968 ] [ 0.356606 0.178303 0.593968 ] [ 0.821697 0.643394 0.906032 ] [ 0.821697 0.178303 0.593968 ] [ 0.821697 0.643394 0.593968 ] [ 0.178303 0.821697 0.406032 ] [ 0.643394 0.821697 0.406032 ] [ 0.356606 0.178303 0.906032 ] [ 0.821697 0.178303 0.906032 ] [ 0.178303 0.356606 0.406032 ] [ 0.491225 0.98245 0.25 ] [ 0.508775 0.491225 0.75 ] [ 0.98245 0.491225 0.75 ] [ 0.01755 0.508775 0.25 ] [ 0.491225 0.508775 0.25 ] [ 0.508775 0.01755 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Pr" "Pr" "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" 6.01601392249 "source-unit" "angstrom" } "c" { "source-value" 15.02181368 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.054171431333333 "source-unit" "eV" } }