{ "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 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.90648 ] [ 0.666667 0.333333 0.40648 ] [ 0.666667 0.333333 0.09352 ] [ 0.333333 0.666667 0.59352 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.163979 ] [ 0.666667 0.333333 0.663979 ] [ 0.666667 0.333333 0.836021 ] [ 0.333333 0.666667 0.336021 ] [ 0.490417 0.980833 0.25 ] [ 0.509583 0.490417 0.75 ] [ 0.980833 0.490417 0.75 ] [ 0.019167 0.509583 0.25 ] [ 0.490417 0.509583 0.25 ] [ 0.509583 0.019167 0.75 ] [ 0.175425 0.350849 0.412646 ] [ 0.824575 0.175425 0.912646 ] [ 0.350849 0.175425 0.912646 ] [ 0.649151 0.824575 0.412646 ] [ 0.175425 0.824575 0.412646 ] [ 0.824575 0.649151 0.587354 ] [ 0.824575 0.175425 0.587354 ] [ 0.824575 0.649151 0.912646 ] [ 0.350849 0.175425 0.587354 ] [ 0.649151 0.824575 0.087354 ] [ 0.175425 0.350849 0.087354 ] [ 0.175425 0.824575 0.087354 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Er" "Er" "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" 5.94147088148 "source-unit" "angstrom" } "c" { "source-value" 14.53691444 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.124892612666667 "source-unit" "eV" } }