{ "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 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.595372 ] [ 0 0 0.25 ] [ 0.666667 0.333333 0.404628 ] [ 0.666667 0.333333 0.095372 ] [ 0.333333 0.666667 0.904628 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.335433 ] [ 0.666667 0.333333 0.835433 ] [ 0.666667 0.333333 0.664567 ] [ 0.333333 0.666667 0.164567 ] [ 0.17645 0.82355 0.088664 ] [ 0.17645 0.352901 0.088664 ] [ 0.647099 0.82355 0.088664 ] [ 0.352901 0.17645 0.588664 ] [ 0.82355 0.647099 0.911336 ] [ 0.82355 0.17645 0.588664 ] [ 0.82355 0.647099 0.588664 ] [ 0.17645 0.82355 0.411336 ] [ 0.647099 0.82355 0.411336 ] [ 0.352901 0.17645 0.911336 ] [ 0.82355 0.17645 0.911336 ] [ 0.17645 0.352901 0.411336 ] [ 0.49024 0.980479 0.25 ] [ 0.50976 0.49024 0.75 ] [ 0.980479 0.49024 0.75 ] [ 0.019521 0.50976 0.25 ] [ 0.49024 0.50976 0.25 ] [ 0.50976 0.019521 0.75 ] ] } "species" { "source-value" [ "Tb" "Tb" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ru" "Ru" "Ru" "Ru" "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" 5.96671603162 "source-unit" "angstrom" } "c" { "source-value" 14.64001367 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.110397740333334 "source-unit" "eV" } }