{ "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" [ [ 0.666667 0.333333 0.828943 ] [ 0.333333 0.666667 0.171057 ] [ 0.333333 0.666667 0.581779 ] [ 0.333333 0.666667 0.328943 ] [ 0.333333 0.666667 0.918221 ] [ 0.666667 0.333333 0.081779 ] [ 0.666667 0.333333 0.418221 ] [ 0.666667 0.333333 0.671057 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0 0 0.806657 ] [ 0 0 0.306657 ] [ 0 0 0.193343 ] [ 0 0 0.693343 ] [ 0.666667 0.333333 0.546002 ] [ 0.333333 0.666667 0.453998 ] [ 0.333333 0.666667 0.046002 ] [ 0.666667 0.333333 0.953998 ] [ 0.150972 0.301943 0.25 ] [ 0.160018 0.839982 0.844738 ] [ 0.839982 0.160018 0.155262 ] [ 0.839982 0.679963 0.155262 ] [ 0.160018 0.320037 0.844738 ] [ 0.839982 0.679963 0.344738 ] [ 0.698057 0.849028 0.25 ] [ 0.849028 0.150972 0.75 ] [ 0.679963 0.839982 0.655262 ] [ 0.320037 0.160018 0.344738 ] [ 0.849028 0.698057 0.75 ] [ 0.839982 0.160018 0.344738 ] [ 0.679963 0.839982 0.844738 ] [ 0.160018 0.320037 0.655262 ] [ 0.160018 0.839982 0.655262 ] [ 0.301943 0.150972 0.75 ] [ 0.150972 0.849028 0.25 ] [ 0.320037 0.160018 0.155262 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ru" "Ru" "Ru" "Ru" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "short-name" { "source-value" [ "hcp" ] } "a" { "source-value" 5.92206743634 "source-unit" "angstrom" } "c" { "source-value" 25.21492512 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.3377684258333336 "source-unit" "eV" } }