{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Pm-3n" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.5 0 ] [ 0.75 0.5 0 ] [ 0.5 0 0.25 ] [ 0.5 0 0.75 ] [ 0 0.75 0.5 ] [ 0 0.25 0.5 ] [ 0.25 0 0.5 ] [ 0.75 0 0.5 ] [ 0 0.5 0.25 ] [ 0 0.5 0.75 ] [ 0.5 0.75 0 ] [ 0.5 0.25 0 ] [ 0.18425 0.18425 0.18425 ] [ 0.68425 0.31575 0.68425 ] [ 0.68425 0.68425 0.31575 ] [ 0.31575 0.68425 0.68425 ] [ 0.81575 0.81575 0.18425 ] [ 0.18425 0.81575 0.81575 ] [ 0.81575 0.18425 0.81575 ] [ 0.31575 0.31575 0.31575 ] [ 0.81575 0.81575 0.81575 ] [ 0.31575 0.68425 0.31575 ] [ 0.31575 0.31575 0.68425 ] [ 0.68425 0.31575 0.31575 ] [ 0.18425 0.18425 0.81575 ] [ 0.81575 0.18425 0.18425 ] [ 0.18425 0.81575 0.18425 ] [ 0.68425 0.68425 0.68425 ] [ 0 0.30443 0.120552 ] [ 0.5 0.379448 0.80443 ] [ 0.5 0.620552 0.19557 ] [ 0.620552 0.80443 0.5 ] [ 0.379448 0.80443 0.5 ] [ 0.19557 0.5 0.620552 ] [ 0.80443 0.5 0.620552 ] [ 0.120552 0 0.30443 ] [ 0.30443 0.120552 0 ] [ 0.69557 0.879448 0 ] [ 0.120552 0 0.69557 ] [ 0.69557 0.120552 0 ] [ 0.879448 0 0.30443 ] [ 0.879448 0 0.69557 ] [ 0.30443 0.879448 0 ] [ 0 0.69557 0.879448 ] [ 0 0.30443 0.879448 ] [ 0 0.69557 0.120552 ] [ 0.80443 0.5 0.379448 ] [ 0.19557 0.5 0.379448 ] [ 0.620552 0.19557 0.5 ] [ 0.379448 0.19557 0.5 ] [ 0.5 0.620552 0.80443 ] [ 0.5 0.379448 0.19557 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" ] } "a" { "source-value" 10.31063945 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.108510364615385 "source-unit" "eV" } }