{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-cubic-crystal" "instance-id" 1 "space-group" { "source-value" "Im-3m" } "basis-atom-coordinates" { "source-value" [ [ 0.242521 0 0 ] [ 0 0.242521 0 ] [ 0.757479 0 0 ] [ 0 0.757479 0 ] [ 0 0 0.757479 ] [ 0 0 0.242521 ] [ 0.742521 0.5 0.5 ] [ 0.5 0.742521 0.5 ] [ 0.257479 0.5 0.5 ] [ 0.5 0.257479 0.5 ] [ 0.5 0.5 0.257479 ] [ 0.5 0.5 0.742521 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.248026 0 0.248026 ] [ 0 0.751974 0.751974 ] [ 0.751974 0 0.248026 ] [ 0 0.248026 0.751974 ] [ 0 0.751974 0.248026 ] [ 0 0.248026 0.248026 ] [ 0.751974 0.248026 0 ] [ 0.248026 0.751974 0 ] [ 0.248026 0 0.751974 ] [ 0 0 0.5 ] [ 0.248026 0.248026 0 ] [ 0.5 0 0 ] [ 0.751974 0.751974 0 ] [ 0.751974 0 0.751974 ] [ 0 0.5 0 ] [ 0.748026 0.5 0.748026 ] [ 0.5 0.251974 0.251974 ] [ 0.251974 0.5 0.748026 ] [ 0.5 0.748026 0.251974 ] [ 0.5 0.251974 0.748026 ] [ 0.5 0.748026 0.748026 ] [ 0.251974 0.748026 0.5 ] [ 0.748026 0.251974 0.5 ] [ 0.748026 0.5 0.251974 ] [ 0.5 0.5 0 ] [ 0.748026 0.748026 0.5 ] [ 0 0.5 0.5 ] [ 0.251974 0.251974 0.5 ] [ 0.251974 0.5 0.251974 ] [ 0.5 0 0.5 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Zr" "Ni" "Ni" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "short-name" { "source-value" [ "bcc" ] } "a" { "source-value" 10.34075616 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.4905190363636365 "source-unit" "eV" } }