{ "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" [ [ 0.16718 0.334359 0.75 ] [ 0.83282 0.665641 0.25 ] [ 0.665641 0.83282 0.75 ] [ 0.83282 0.16718 0.25 ] [ 0.16718 0.83282 0.75 ] [ 0.334359 0.16718 0.25 ] [ 0.333333 0.666667 0.435792 ] [ 0.666667 0.333333 0.564208 ] [ 0.666667 0.333333 0.935792 ] [ 0.333333 0.666667 0.064208 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.182686 0.365373 0.25 ] [ 0.900152 0.450076 0.154309 ] [ 0.450076 0.549924 0.654309 ] [ 0.887883 0.112117 0.079852 ] [ 0.887883 0.112117 0.420148 ] [ 0.634627 0.817314 0.25 ] [ 0.099848 0.549924 0.654309 ] [ 0.549924 0.099848 0.345691 ] [ 0.775766 0.887883 0.579852 ] [ 0.112117 0.887883 0.579852 ] [ 0.817314 0.634627 0.75 ] [ 0.887883 0.775766 0.420148 ] [ 0.900152 0.450076 0.345691 ] [ 0.549924 0.450076 0.345691 ] [ 0.112117 0.224234 0.579852 ] [ 0.112117 0.224234 0.920148 ] [ 0.182686 0.817314 0.25 ] [ 0.549924 0.450076 0.154309 ] [ 0.112117 0.887883 0.920148 ] [ 0.775766 0.887883 0.920148 ] [ 0.450076 0.900152 0.845691 ] [ 0.224234 0.112117 0.079852 ] [ 0.450076 0.549924 0.845691 ] [ 0.099848 0.549924 0.845691 ] [ 0.450076 0.900152 0.654309 ] [ 0.817314 0.182686 0.75 ] [ 0.887883 0.775766 0.079852 ] [ 0.549924 0.099848 0.154309 ] [ 0.365373 0.182686 0.75 ] [ 0 0 0.75 ] [ 0.224234 0.112117 0.420148 ] [ 0 0 0.25 ] ] } "species" { "source-value" [ "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Rb" "Rb" "Rb" "Rb" "Al" "Al" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 7.81081339 "source-unit" "angstrom" } "c" { "source-value" 12.76574649 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.672822177272727 "source-unit" "eV" } }