{ "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 0.119169 ] [ 0.666667 0.333333 0.619169 ] [ 0.666667 0.333333 0.880831 ] [ 0.333333 0.666667 0.380831 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.845521 ] [ 0.666667 0.333333 0.345521 ] [ 0.666667 0.333333 0.154479 ] [ 0.333333 0.666667 0.654479 ] [ 0.570466 0.045597 0.25 ] [ 0.524869 0.570466 0.75 ] [ 0.045597 0.475131 0.75 ] [ 0.954403 0.524869 0.25 ] [ 0.475131 0.429534 0.25 ] [ 0.429534 0.954403 0.75 ] [ 0.758758 0.644006 0.098125 ] [ 0.114751 0.758758 0.598125 ] [ 0.644006 0.885249 0.598125 ] [ 0.355994 0.114751 0.098125 ] [ 0.885249 0.241242 0.098125 ] [ 0.241242 0.355994 0.598125 ] [ 0.241242 0.355994 0.901875 ] [ 0.885249 0.241242 0.401875 ] [ 0.355994 0.114751 0.401875 ] [ 0.644006 0.885249 0.901875 ] [ 0.114751 0.758758 0.901875 ] [ 0.758758 0.644006 0.401875 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sr" "Sr" "Ta" "Ta" "Ta" "Ta" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 6.15079966068 "source-unit" "angstrom" } "c" { "source-value" 15.61389024 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 8.040633649333333 "source-unit" "eV" } }