{ "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" [ [ 0.333333 0.666667 0.404819 ] [ 0.666667 0.333333 0.904819 ] [ 0.666667 0.333333 0.595181 ] [ 0.333333 0.666667 0.095181 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.333333 0.666667 0.656236 ] [ 0.666667 0.333333 0.156236 ] [ 0.666667 0.333333 0.343764 ] [ 0.333333 0.666667 0.843764 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.833408 0.166592 0.419941 ] [ 0.833408 0.666817 0.419941 ] [ 0.333183 0.166592 0.419941 ] [ 0.666817 0.833408 0.919941 ] [ 0.166592 0.333183 0.580059 ] [ 0.166592 0.833408 0.919941 ] [ 0.166592 0.333183 0.919941 ] [ 0.833408 0.166592 0.080059 ] [ 0.333183 0.166592 0.080059 ] [ 0.666817 0.833408 0.580059 ] [ 0.166592 0.833408 0.580059 ] [ 0.833408 0.666817 0.080059 ] [ 0.524818 0.049636 0.25 ] [ 0.475182 0.524818 0.75 ] [ 0.049636 0.524818 0.75 ] [ 0.950364 0.475182 0.25 ] [ 0.524818 0.475182 0.25 ] [ 0.475182 0.950364 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "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" 5.51827349739 "source-unit" "angstrom" } "c" { "source-value" 13.28025082 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.019628702333334 "source-unit" "eV" } }