{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-potential-energy-hexagonal-crystal" "instance-id" 1 "space-group" { "source-value" "P-6" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0 ] [ 0 0 0.889376 ] [ 0 0 0.110624 ] [ 0.333333 0.666667 0.253045 ] [ 0.333333 0.666667 0.5 ] [ 0.333333 0.666667 0.746955 ] [ 0.666667 0.333333 0.376751 ] [ 0.666667 0.333333 0.623249 ] [ 0.666667 0.333333 0.874484 ] [ 0.666667 0.333333 0.125516 ] [ 0.088062 0.394153 0.376554 ] [ 0.088062 0.394153 0.623446 ] [ 0.080735 0.394348 0.867847 ] [ 0.080735 0.394348 0.132153 ] [ 0.605847 0.693909 0.376554 ] [ 0.605847 0.693909 0.623446 ] [ 0.605652 0.686387 0.867847 ] [ 0.605652 0.686387 0.132153 ] [ 0.695918 0.089404 0.253617 ] [ 0.694892 0.087159 0.5 ] [ 0.695918 0.089404 0.746383 ] [ 0.723185 0.105526 0 ] [ 0.306091 0.911938 0.376554 ] [ 0.306091 0.911938 0.623446 ] [ 0.313613 0.919265 0.867847 ] [ 0.313613 0.919265 0.132153 ] [ 0.393487 0.304082 0.253617 ] [ 0.392268 0.305108 0.5 ] [ 0.393487 0.304082 0.746383 ] [ 0.382341 0.276815 0 ] [ 0.910596 0.606513 0.253617 ] [ 0.912841 0.607732 0.5 ] [ 0.910596 0.606513 0.746383 ] [ 0.894474 0.617659 0 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Sm" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "a" { "source-value" 7.54720036 "source-unit" "angstrom" } "c" { "source-value" 16.79658994 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 4.5658662297058825 "source-unit" "eV" } }