{ "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/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.332102 0 0.091984 ] [ 0.332102 0.332102 0.591984 ] [ 0 0.667898 0.591984 ] [ 0 0.332102 0.091984 ] [ 0.667898 0.667898 0.091984 ] [ 0.332102 0 0.408016 ] [ 0 0 0 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.667898 0.667898 0.408016 ] [ 0.667898 0 0.908016 ] [ 0 0.667898 0.908016 ] [ 0 0.332102 0.408016 ] [ 0.667898 0 0.591984 ] [ 0.332102 0.332102 0.908016 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0 ] [ 0.666667 0.333333 0.5 ] [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0.5 ] [ 0 0 0.25 ] [ 0.658075 0.658075 0.857452 ] [ 0.341925 0 0.857452 ] [ 0 0.341925 0.857452 ] [ 0 0.658075 0.357452 ] [ 0.341925 0 0.642548 ] [ 0.341925 0.341925 0.357452 ] [ 0.658075 0 0.357452 ] [ 0.341925 0.341925 0.142548 ] [ 0 0.658075 0.142548 ] [ 0 0.341925 0.642548 ] [ 0.658075 0.658075 0.642548 ] [ 0.658075 0 0.142548 ] [ 0.409394 0 0.75 ] [ 0.409394 0.409394 0.25 ] [ 0 0.590606 0.25 ] [ 0 0.409394 0.75 ] [ 0.590606 0.590606 0.75 ] [ 0.590606 0 0.25 ] [ 0.823204 0.823204 0.85141 ] [ 0.176796 0 0.85141 ] [ 0 0.176796 0.85141 ] [ 0 0.823204 0.35141 ] [ 0.176796 0 0.64859 ] [ 0.176796 0.176796 0.35141 ] [ 0.823204 0 0.35141 ] [ 0.176796 0.176796 0.14859 ] [ 0 0.823204 0.14859 ] [ 0 0.176796 0.64859 ] [ 0.823204 0.823204 0.64859 ] [ 0.823204 0 0.14859 ] [ 0.322002 0.843876 0.908958 ] [ 0.156124 0.478126 0.908958 ] [ 0.521874 0.677998 0.908958 ] [ 0.478126 0.322002 0.408958 ] [ 0.677998 0.521874 0.591042 ] [ 0.677998 0.156124 0.408958 ] [ 0.843876 0.521874 0.408958 ] [ 0.156124 0.677998 0.091042 ] [ 0.521874 0.843876 0.091042 ] [ 0.478126 0.156124 0.591042 ] [ 0.843876 0.322002 0.591042 ] [ 0.322002 0.478126 0.091042 ] [ 0.677998 0.156124 0.091042 ] [ 0.843876 0.521874 0.091042 ] [ 0.478126 0.322002 0.091042 ] [ 0.521874 0.677998 0.591042 ] [ 0.322002 0.478126 0.408958 ] [ 0.322002 0.843876 0.591042 ] [ 0.677998 0.521874 0.908958 ] [ 0.156124 0.677998 0.408958 ] [ 0.521874 0.843876 0.408958 ] [ 0.478126 0.156124 0.908958 ] [ 0.843876 0.322002 0.908958 ] [ 0.156124 0.478126 0.591042 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "K" "Er" "Er" "Er" "Er" "Er" "Er" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 9.90896638919 "source-unit" "angstrom" } "c" { "source-value" 14.43615267 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.827307218076923 "source-unit" "eV" } }