{ "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" [ [ 0.331731 0.331731 0 ] [ 0 0.668269 0 ] [ 0.668269 0 0 ] [ 0 0 0 ] [ 0.666667 0.333333 0.097212 ] [ 0.333333 0.666667 0.902788 ] [ 0.820822 0.820822 0.5 ] [ 0 0.179178 0.5 ] [ 0.179178 0 0.5 ] [ 0.487509 0.150061 0.588565 ] [ 0.849939 0.337447 0.588565 ] [ 0.662553 0.512491 0.588565 ] [ 0.337447 0.849939 0.411435 ] [ 0.512491 0.662553 0.411435 ] [ 0.150061 0.487509 0.411435 ] [ 0.517388 0.517388 0.5 ] [ 0 0.482612 0.5 ] [ 0.482612 0 0.5 ] [ 0.593874 0.181549 0.871282 ] [ 0.818451 0.412325 0.871282 ] [ 0.587675 0.406126 0.871282 ] [ 0.412325 0.818451 0.128718 ] [ 0.406126 0.587675 0.128718 ] [ 0.181549 0.593874 0.128718 ] [ 0.5132 0.26296 0.321637 ] [ 0.73704 0.25024 0.321637 ] [ 0.74976 0.4868 0.321637 ] [ 0.25024 0.73704 0.678363 ] [ 0.4868 0.74976 0.678363 ] [ 0.26296 0.5132 0.678363 ] [ 0.088519 0.152509 0.764851 ] [ 0.847491 0.93601 0.764851 ] [ 0.06399 0.911481 0.764851 ] [ 0.93601 0.847491 0.235149 ] [ 0.911481 0.06399 0.235149 ] [ 0.152509 0.088519 0.235149 ] [ 0.112861 0.325219 0.31068 ] [ 0.674781 0.787642 0.31068 ] [ 0.212358 0.887139 0.31068 ] [ 0.787642 0.674781 0.68932 ] [ 0.887139 0.212358 0.68932 ] [ 0.325219 0.112861 0.68932 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "Ge" "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" 11.793279268 "source-unit" "angstrom" } "c" { "source-value" 4.82575922 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.550036799761905 "source-unit" "eV" } }