{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3" } "basis-atom-coordinates" { "source-value" [ [ 0.665732 0.667671 0.177889 ] [ 0.332329 0.998062 0.177889 ] [ 0.998062 0.665732 0.822111 ] [ 0.667671 0.001938 0.822111 ] [ 0.666667 0.333333 0.496251 ] [ 0.334268 0.332329 0.822111 ] [ 0.001938 0.334268 0.177889 ] [ 0.333333 0.666667 0.503749 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.988943 ] [ 0 0 0 ] [ 0.333333 0.666667 0.011057 ] [ 0.00707 0.336503 0.74115 ] [ 0.329433 0.99293 0.74115 ] [ 0.663497 0.670567 0.74115 ] [ 0.99293 0.663497 0.25885 ] [ 0.336503 0.329433 0.25885 ] [ 0.670567 0.00707 0.25885 ] [ 0.157164 0.489975 0.843316 ] [ 0.823801 0.998352 0.175941 ] [ 0.82545 0.823801 0.824059 ] [ 0.649111 0.687212 0.524414 ] [ 0.489975 0.332811 0.156684 ] [ 0.667189 0.157164 0.156684 ] [ 0.332811 0.842836 0.843316 ] [ 0.961899 0.649111 0.475586 ] [ 0.998352 0.17455 0.824059 ] [ 0.176199 0.001648 0.824059 ] [ 0.687212 0.038101 0.475586 ] [ 0.665414 0.509206 0.805367 ] [ 0.350889 0.312788 0.475586 ] [ 0.17455 0.176199 0.175941 ] [ 0.334586 0.490794 0.194633 ] [ 0.842836 0.510025 0.156684 ] [ 0.843793 0.334586 0.805367 ] [ 0.312788 0.961899 0.524414 ] [ 0.509206 0.843793 0.194633 ] [ 0.510025 0.667189 0.843316 ] [ 0.490794 0.156207 0.805367 ] [ 0.038101 0.350889 0.524414 ] [ 0.156207 0.665414 0.194633 ] [ 0.001648 0.82545 0.175941 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Mg" "Si" "Si" "Si" "Si" "Si" "Si" "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" 9.847937405 "source-unit" "angstrom" } "c" { "source-value" 7.37552183 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.0583669790476185 "source-unit" "eV" } }