{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3mc" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.250813 ] [ 0.333333 0.666667 0.750813 ] [ 0.337892 0.168946 0.108084 ] [ 0.334635 0.167317 0.391076 ] [ 0.666667 0.333333 0.68946 ] [ 0.832683 0.665365 0.391076 ] [ 0.666667 0.333333 0.527118 ] [ 0.831054 0.662108 0.108084 ] [ 0 0 0.999665 ] [ 0 0 0.499665 ] [ 0.666667 0.333333 0.972432 ] [ 0 0 0.74105 ] [ 0.666667 0.333333 0.811204 ] [ 0 0 0.24105 ] [ 0.832683 0.167317 0.391076 ] [ 0.831054 0.168946 0.108084 ] [ 0.167317 0.832683 0.891076 ] [ 0.168946 0.831054 0.608084 ] [ 0.333333 0.666667 0.18946 ] [ 0.333333 0.666667 0.027118 ] [ 0.333333 0.666667 0.311204 ] [ 0.333333 0.666667 0.472432 ] [ 0.167317 0.334635 0.891076 ] [ 0.168946 0.337892 0.608084 ] [ 0.665365 0.832683 0.891076 ] [ 0.662108 0.831054 0.608084 ] [ 0.31096 0.15548 0.948275 ] [ 0.309441 0.154721 0.55246 ] [ 0.503095 0.496905 0.351392 ] [ 0.503441 0.496559 0.148394 ] [ 0.363977 0.181989 0.749219 ] [ 0.666667 0.333333 0.445173 ] [ 0 0 0.149679 ] [ 0.84452 0.68904 0.948275 ] [ 0 0 0.85236 ] [ 0 0 0.649679 ] [ 0.845279 0.690559 0.55246 ] [ 0 0 0.35236 ] [ 0.666667 0.333333 0.054778 ] [ 0.818011 0.636023 0.749219 ] [ 0.503095 0.00619 0.351392 ] [ 0.503441 0.006882 0.148394 ] [ 0.818011 0.181989 0.749219 ] [ 0.15548 0.84452 0.448275 ] [ 0.154721 0.845279 0.05246 ] [ 0.99381 0.496905 0.351392 ] [ 0.993118 0.496559 0.148394 ] [ 0.00619 0.503095 0.851392 ] [ 0.006882 0.503441 0.648394 ] [ 0.84452 0.15548 0.948275 ] [ 0.845279 0.154721 0.55246 ] [ 0.181989 0.818011 0.249219 ] [ 0.496905 0.99381 0.851392 ] [ 0.333333 0.666667 0.554778 ] [ 0.15548 0.31096 0.448275 ] [ 0.333333 0.666667 0.945173 ] [ 0.154721 0.309441 0.05246 ] [ 0.181989 0.363977 0.249219 ] [ 0.496559 0.993118 0.648394 ] [ 0.636023 0.818011 0.249219 ] [ 0.496905 0.503095 0.851392 ] [ 0.496559 0.503441 0.648394 ] [ 0.68904 0.84452 0.448275 ] [ 0.690559 0.845279 0.05246 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "Ga" "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" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 5.88938227 "source-unit" "angstrom" } "c" { "source-value" 23.29760471 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.05949201828125 "source-unit" "eV" } }