{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P321" } "basis-atom-coordinates" { "source-value" [ [ 0.571371 0.571371 0 ] [ 0.428629 0 0 ] [ 0 0.428629 0 ] [ 0 0 0 ] [ 0 0.744486 0.5 ] [ 0.255514 0.255514 0.5 ] [ 0.744486 0 0.5 ] [ 0.666667 0.333333 0.476524 ] [ 0.333333 0.666667 0.523476 ] [ 0.175959 0.698804 0.6482 ] [ 0.522844 0.824041 0.6482 ] [ 0.477156 0.301196 0.3518 ] [ 0.888137 0.783373 0.776392 ] [ 0.333333 0.666667 0.220263 ] [ 0.111863 0.895236 0.223608 ] [ 0.301196 0.477156 0.6482 ] [ 0.216627 0.104764 0.776392 ] [ 0.104764 0.216627 0.223608 ] [ 0.666667 0.333333 0.779737 ] [ 0.824041 0.522844 0.3518 ] [ 0.698804 0.175959 0.3518 ] [ 0.783373 0.888137 0.223608 ] [ 0.895236 0.111863 0.776392 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Nb" "Fe" "Fe" "Fe" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 8.70421745982 "source-unit" "angstrom" } "c" { "source-value" 5.31931254 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.373512549565217 "source-unit" "eV" } }