{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-3" } "basis-atom-coordinates" { "source-value" [ [ 0.666667 0.333333 0.442853 ] [ 0.333333 0.666667 0.557147 ] [ 0.831515 0.813106 0.873284 ] [ 0.813106 0.98159 0.126716 ] [ 0.01841 0.831515 0.126716 ] [ 0.98159 0.168485 0.873284 ] [ 0.168485 0.186894 0.126716 ] [ 0.186894 0.01841 0.873284 ] [ 0.036913 0.63332 0.300638 ] [ 0.758923 0.171896 0.997925 ] [ 0.828104 0.587027 0.997925 ] [ 0.189256 0.209932 0.689273 ] [ 0.209932 0.020677 0.310727 ] [ 0.979323 0.189256 0.310727 ] [ 0.963087 0.36668 0.699362 ] [ 0.020677 0.810744 0.689273 ] [ 0.810744 0.790068 0.310727 ] [ 0.587027 0.758923 0.002075 ] [ 0.63332 0.596407 0.699362 ] [ 0.412973 0.241077 0.997925 ] [ 0.790068 0.979323 0.689273 ] [ 0.171896 0.412973 0.002075 ] [ 0.596407 0.963087 0.300638 ] [ 0.403593 0.036913 0.699362 ] [ 0.36668 0.403593 0.300638 ] [ 0.241077 0.828104 0.002075 ] ] } "species" { "source-value" [ "Rb" "Rb" "W" "W" "W" "W" "W" "W" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "a" { "source-value" 9.61724824464 "source-unit" "angstrom" } "c" { "source-value" 8.63294326 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.298863707307692 "source-unit" "eV" } }