{ "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" [ [ 0.37018 0 0 ] [ 0 0.37018 0 ] [ 0.62982 0.62982 0 ] [ 0.700803 0 0.5 ] [ 0.299197 0.299197 0.5 ] [ 0 0.700803 0.5 ] [ 0.333333 0.666667 0.496178 ] [ 0.666667 0.333333 0.503822 ] [ 0 0 0 ] [ 0.774784 0.2337 0.295224 ] [ 0.7663 0.541084 0.295224 ] [ 0.458916 0.225216 0.295224 ] [ 0.541084 0.7663 0.704776 ] [ 0.225216 0.458916 0.704776 ] [ 0.2337 0.774784 0.704776 ] [ 0.408172 0.538247 0.286019 ] [ 0.461753 0.869926 0.286019 ] [ 0.130074 0.591828 0.286019 ] [ 0.900124 0.101103 0.778747 ] [ 0.898897 0.799021 0.778747 ] [ 0.200979 0.099876 0.778747 ] [ 0.799021 0.898897 0.221253 ] [ 0.099876 0.200979 0.221253 ] [ 0.101103 0.900124 0.221253 ] [ 0.538247 0.408172 0.713981 ] [ 0.591828 0.130074 0.713981 ] [ 0.869926 0.461753 0.713981 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Mn" "Mn" "Mn" "Cr" "Cr" "Cr" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "a" { "source-value" 9.16243493977 "source-unit" "angstrom" } "c" { "source-value" 5.09068622 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.8355636814814815 "source-unit" "eV" } }