{ "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/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.122978 ] [ 0.666667 0.333333 0.622978 ] [ 0.666667 0.333333 0.877022 ] [ 0.333333 0.666667 0.377022 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.846031 ] [ 0.666667 0.333333 0.346031 ] [ 0.666667 0.333333 0.153969 ] [ 0.333333 0.666667 0.653969 ] [ 0.567019 0.040914 0.25 ] [ 0.526104 0.567019 0.75 ] [ 0.040914 0.473896 0.75 ] [ 0.959086 0.526104 0.25 ] [ 0.473896 0.432981 0.25 ] [ 0.432981 0.959086 0.75 ] [ 0.760968 0.6466 0.098878 ] [ 0.114368 0.760968 0.598878 ] [ 0.6466 0.885632 0.598878 ] [ 0.3534 0.114368 0.098878 ] [ 0.885632 0.239032 0.098878 ] [ 0.239032 0.3534 0.598878 ] [ 0.239032 0.3534 0.901122 ] [ 0.885632 0.239032 0.401122 ] [ 0.3534 0.114368 0.401122 ] [ 0.6466 0.885632 0.901122 ] [ 0.114368 0.760968 0.901122 ] [ 0.760968 0.6466 0.401122 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "Nb" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 6.15082160519 "source-unit" "angstrom" } "c" { "source-value" 15.71980613 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.664379084 "source-unit" "eV" } }