{ "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/m" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.292486 0.383154 0.25 ] [ 0.616846 0.909333 0.25 ] [ 0.090667 0.707514 0.25 ] [ 0.909333 0.292486 0.75 ] [ 0.383154 0.090667 0.75 ] [ 0.707514 0.616846 0.75 ] [ 0.18711 0.207064 0.25 ] [ 0.528783 0.564671 0.75 ] [ 0.258503 0.45668 0.041914 ] [ 0.258503 0.45668 0.458086 ] [ 0.035888 0.471217 0.75 ] [ 0.54332 0.801824 0.458086 ] [ 0.54332 0.801824 0.041914 ] [ 0.792936 0.980046 0.25 ] [ 0.198176 0.741497 0.041914 ] [ 0.198176 0.741497 0.458086 ] [ 0.980046 0.18711 0.75 ] [ 0.564671 0.035888 0.25 ] [ 0.435329 0.964112 0.75 ] [ 0.019954 0.81289 0.25 ] [ 0.801824 0.258503 0.541914 ] [ 0.801824 0.258503 0.958086 ] [ 0.207064 0.019954 0.75 ] [ 0.45668 0.198176 0.958086 ] [ 0.45668 0.198176 0.541914 ] [ 0.964112 0.528783 0.25 ] [ 0.741497 0.54332 0.958086 ] [ 0.741497 0.54332 0.541914 ] [ 0.471217 0.435329 0.25 ] [ 0.81289 0.792936 0.75 ] ] } "species" { "source-value" [ "Tm" "Tm" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 9.22391792 "source-unit" "angstrom" } "c" { "source-value" 5.67582948 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 4.7769533925 "source-unit" "eV" } }