{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P6_3/mmc" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.916479 ] [ 0.666667 0.333333 0.416479 ] [ 0.666667 0.333333 0.083521 ] [ 0.333333 0.666667 0.583521 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.159667 ] [ 0.666667 0.333333 0.659667 ] [ 0.666667 0.333333 0.840333 ] [ 0.333333 0.666667 0.340333 ] [ 0.489394 0.978787 0.25 ] [ 0.510606 0.489394 0.75 ] [ 0.978787 0.489394 0.75 ] [ 0.021213 0.510606 0.25 ] [ 0.489394 0.510606 0.25 ] [ 0.510606 0.021213 0.75 ] [ 0.171951 0.343901 0.417234 ] [ 0.828049 0.171951 0.917234 ] [ 0.343901 0.171951 0.917234 ] [ 0.656099 0.828049 0.417234 ] [ 0.171951 0.828049 0.417234 ] [ 0.828049 0.656099 0.582766 ] [ 0.828049 0.171951 0.582766 ] [ 0.828049 0.656099 0.917234 ] [ 0.343901 0.171951 0.582766 ] [ 0.656099 0.828049 0.082766 ] [ 0.171951 0.343901 0.082766 ] [ 0.171951 0.828049 0.082766 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ni" "Ni" "Ir" "Ir" "Ir" "Ir" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.82415886925 "source-unit" "angstrom" } "c" { "source-value" 14.35170975 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.364535675666667 "source-unit" "eV" } }