{ "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 0 0 ] [ 0 0 0.5 ] [ 0.521469 0.702491 0.166889 ] [ 0.702491 0.181022 0.666889 ] [ 0.478531 0.297509 0.666889 ] [ 0.478531 0.297509 0.833111 ] [ 0.818978 0.521469 0.666889 ] [ 0.181022 0.478531 0.166889 ] [ 0.297509 0.818978 0.333111 ] [ 0.297509 0.818978 0.166889 ] [ 0.818978 0.521469 0.833111 ] [ 0.181022 0.478531 0.333111 ] [ 0.702491 0.181022 0.833111 ] [ 0.521469 0.702491 0.333111 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.377093 0.477291 0.422283 ] [ 0.225919 0.249449 0.597692 ] [ 0.750551 0.97647 0.902308 ] [ 0.209135 0.280931 0.25 ] [ 0.377093 0.477291 0.077717 ] [ 0.578664 0.522357 0.25 ] [ 0.522357 0.943693 0.75 ] [ 0.622907 0.522709 0.577717 ] [ 0.774081 0.750551 0.402308 ] [ 0.899802 0.377093 0.922283 ] [ 0.421336 0.477643 0.75 ] [ 0.928204 0.209135 0.75 ] [ 0.100198 0.622907 0.422283 ] [ 0.522709 0.899802 0.077717 ] [ 0.056307 0.578664 0.75 ] [ 0.249449 0.02353 0.402308 ] [ 0.02353 0.774081 0.902308 ] [ 0.790865 0.719069 0.75 ] [ 0.249449 0.02353 0.097692 ] [ 0.071796 0.790865 0.25 ] [ 0.477643 0.056307 0.25 ] [ 0.899802 0.377093 0.577717 ] [ 0.477291 0.100198 0.577717 ] [ 0.02353 0.774081 0.597692 ] [ 0.719069 0.928204 0.25 ] [ 0.622907 0.522709 0.922283 ] [ 0.97647 0.225919 0.097692 ] [ 0.477291 0.100198 0.922283 ] [ 0.943693 0.421336 0.25 ] [ 0.750551 0.97647 0.597692 ] [ 0.225919 0.249449 0.902308 ] [ 0.97647 0.225919 0.402308 ] [ 0.774081 0.750551 0.097692 ] [ 0.280931 0.071796 0.75 ] [ 0.522709 0.899802 0.422283 ] [ 0.100198 0.622907 0.077717 ] ] } "species" { "source-value" [ "Li" "Li" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "W" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "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" 9.22187102766 "source-unit" "angstrom" } "c" { "source-value" 17.47511838 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.563290645192307 "source-unit" "eV" } }