{ "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 0.891854 ] [ 0.666667 0.333333 0.391854 ] [ 0.666667 0.333333 0.108146 ] [ 0.333333 0.666667 0.608146 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.161259 ] [ 0.666667 0.333333 0.661259 ] [ 0.666667 0.333333 0.838741 ] [ 0.333333 0.666667 0.338741 ] [ 0.454263 0.908527 0.25 ] [ 0.545737 0.454263 0.75 ] [ 0.908527 0.454263 0.75 ] [ 0.091473 0.545737 0.25 ] [ 0.454263 0.545737 0.25 ] [ 0.545737 0.091473 0.75 ] [ 0.865072 0.730144 0.396205 ] [ 0.134928 0.865072 0.896205 ] [ 0.730144 0.865072 0.896205 ] [ 0.269856 0.134928 0.396205 ] [ 0.865072 0.134928 0.396205 ] [ 0.134928 0.269856 0.603795 ] [ 0.134928 0.865072 0.603795 ] [ 0.134928 0.269856 0.896205 ] [ 0.730144 0.865072 0.603795 ] [ 0.269856 0.134928 0.103795 ] [ 0.865072 0.730144 0.103795 ] [ 0.865072 0.134928 0.103795 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Ir" "Ir" "Ir" "Ir" "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" 6.91018454437 "source-unit" "angstrom" } "c" { "source-value" 15.2051663 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.952575250333334 "source-unit" "eV" } }