{ "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 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.5 0 0 ] [ 0.821096 0.178904 0.25 ] [ 0.821096 0.642192 0.25 ] [ 0.357808 0.178904 0.25 ] [ 0.178904 0.821096 0.75 ] [ 0.178904 0.357808 0.75 ] [ 0.642192 0.821096 0.75 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.578305 0.421695 0.75 ] [ 0.578305 0.156609 0.75 ] [ 0.843391 0.421695 0.75 ] [ 0.421695 0.578305 0.25 ] [ 0.421695 0.843391 0.25 ] [ 0.156609 0.578305 0.25 ] [ 0.279783 0.139892 0.892645 ] [ 0.860108 0.139892 0.892645 ] [ 0.860108 0.720217 0.892645 ] [ 0.720217 0.860108 0.107355 ] [ 0.139892 0.860108 0.107355 ] [ 0.139892 0.279783 0.107355 ] [ 0.720217 0.860108 0.392645 ] [ 0.139892 0.860108 0.392645 ] [ 0.139892 0.279783 0.392645 ] [ 0.279783 0.139892 0.607355 ] [ 0.860108 0.139892 0.607355 ] [ 0.860108 0.720217 0.607355 ] [ 0.666667 0.333333 0.10651 ] [ 0.333333 0.666667 0.89349 ] [ 0.333333 0.666667 0.60651 ] [ 0.666667 0.333333 0.39349 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.515608 0.484392 0.75 ] [ 0.515608 0.031215 0.75 ] [ 0.968785 0.484392 0.75 ] [ 0.484392 0.515608 0.25 ] [ 0.484392 0.968785 0.25 ] [ 0.031215 0.515608 0.25 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Bi" "Bi" "H" "H" "H" "H" "H" "H" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 9.25251549 "source-unit" "angstrom" } "c" { "source-value" 14.6679762 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 3.771303582954545 "source-unit" "eV" } }