{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-62m" } "basis-atom-coordinates" { "source-value" [ [ 0 0.599948 0.5 ] [ 0.400052 0.400052 0.5 ] [ 0.599948 0 0.5 ] [ 0.238751 0 0.755652 ] [ 0.761249 0.761249 0.244348 ] [ 0 0.238751 0.244348 ] [ 0 0.238751 0.755652 ] [ 0.761249 0.761249 0.755652 ] [ 0.238751 0 0.244348 ] [ 0.666667 0.333333 0.205753 ] [ 0.666667 0.333333 0.794247 ] [ 0.333333 0.666667 0.794247 ] [ 0.333333 0.666667 0.205753 ] [ 0 0.230853 0.5 ] [ 0.769147 0.769147 0.5 ] [ 0.230853 0 0.5 ] [ 0.511249 0.695355 0.283901 ] [ 0.304645 0.815894 0.283901 ] [ 0.184106 0.488751 0.283901 ] [ 0.488751 0.184106 0.716099 ] [ 0.184106 0.488751 0.716099 ] [ 0.511249 0.695355 0.716099 ] [ 0.304645 0.815894 0.716099 ] [ 0.695355 0.511249 0.283901 ] [ 0.815894 0.304645 0.283901 ] [ 0.815894 0.304645 0.716099 ] [ 0.333333 0.666667 0 ] [ 0.666667 0.333333 0 ] [ 0.278898 0 0 ] [ 0.721102 0.721102 0 ] [ 0 0.278898 0 ] [ 0.823958 0 0.234765 ] [ 0.176042 0.176042 0.765235 ] [ 0 0.823958 0.765235 ] [ 0 0.823958 0.234765 ] [ 0.176042 0.176042 0.234765 ] [ 0.823958 0 0.765235 ] [ 0.488751 0.184106 0.283901 ] [ 0.695355 0.511249 0.716099 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "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" "O" "O" ] } "a" { "source-value" 9.18141193885 "source-unit" "angstrom" } "c" { "source-value" 7.85085361 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 8.341940812307692 "source-unit" "eV" } }