{ "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 0.587909 ] [ 0.666667 0.333333 0.087909 ] [ 0.666667 0.333333 0.412091 ] [ 0.333333 0.666667 0.912091 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.651497 ] [ 0.333333 0.666667 0.151497 ] [ 0.666667 0.333333 0.848503 ] [ 0.333333 0.666667 0.348503 ] [ 0.169091 0.830909 0.083694 ] [ 0.169091 0.338181 0.083694 ] [ 0.661819 0.830909 0.083694 ] [ 0.338181 0.169091 0.583694 ] [ 0.830909 0.661819 0.916306 ] [ 0.830909 0.169091 0.583694 ] [ 0.830909 0.661819 0.583694 ] [ 0.169091 0.830909 0.416306 ] [ 0.661819 0.830909 0.416306 ] [ 0.338181 0.169091 0.916306 ] [ 0.830909 0.169091 0.916306 ] [ 0.169091 0.338181 0.416306 ] [ 0.481675 0.963349 0.25 ] [ 0.518325 0.481675 0.75 ] [ 0.963349 0.481675 0.75 ] [ 0.036651 0.518325 0.25 ] [ 0.481675 0.518325 0.25 ] [ 0.518325 0.036651 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Sb" "Sb" "Sb" "Sb" "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" 5.93388618715 "source-unit" "angstrom" } "c" { "source-value" 14.65841752 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.296221177666666 "source-unit" "eV" } }