{ "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 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.83388 0.16612 0.481184 ] [ 0.33224 0.16612 0.018816 ] [ 0.16612 0.33224 0.518816 ] [ 0.671142 0.625536 0.75 ] [ 0.666667 0.333333 0.895716 ] [ 0.333333 0.666667 0.395716 ] [ 0.66776 0.83388 0.981184 ] [ 0.374464 0.328858 0.75 ] [ 0.045605 0.374464 0.25 ] [ 0.83388 0.16612 0.018816 ] [ 0.625536 0.954395 0.25 ] [ 0.954395 0.625536 0.75 ] [ 0.33224 0.16612 0.481184 ] [ 0.83388 0.66776 0.481184 ] [ 0.16612 0.33224 0.981184 ] [ 0.83388 0.66776 0.018816 ] [ 0.666667 0.333333 0.604284 ] [ 0.66776 0.83388 0.518816 ] [ 0 0.5 0 ] [ 0.328858 0.954395 0.25 ] [ 0.328858 0.374464 0.25 ] [ 0.333333 0.666667 0.104284 ] [ 0.16612 0.83388 0.518816 ] [ 0.045605 0.671142 0.25 ] [ 0.671142 0.045605 0.75 ] [ 0.16612 0.83388 0.981184 ] [ 0.625536 0.671142 0.25 ] [ 0.5 0.5 0 ] [ 0.954395 0.328858 0.75 ] [ 0.374464 0.045605 0.75 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] ] } "species" { "source-value" [ "Nd" "Nd" "Nd" "Nd" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 8.32334058888 "source-unit" "angstrom" } "c" { "source-value" 8.06667236 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.816502359999999 "source-unit" "eV" } }