{ "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" [ [ 0.333333 0.666667 0.484357 ] [ 0.666667 0.333333 0.984357 ] [ 0.666667 0.333333 0.515643 ] [ 0.333333 0.666667 0.015643 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0 0 0.363364 ] [ 0 0 0.863364 ] [ 0 0 0.636636 ] [ 0 0 0.136636 ] [ 0.333333 0.666667 0.827304 ] [ 0.666667 0.333333 0.327304 ] [ 0.666667 0.333333 0.172696 ] [ 0.333333 0.666667 0.672696 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.488034 0.511966 0.883907 ] [ 0.488034 0.976068 0.883907 ] [ 0.023932 0.511966 0.883907 ] [ 0.976068 0.488034 0.383907 ] [ 0.511966 0.023932 0.116093 ] [ 0.511966 0.488034 0.383907 ] [ 0.511966 0.023932 0.383907 ] [ 0.488034 0.511966 0.616093 ] [ 0.023932 0.511966 0.616093 ] [ 0.976068 0.488034 0.116093 ] [ 0.511966 0.488034 0.116093 ] [ 0.488034 0.976068 0.616093 ] [ 0.186881 0.373761 0.75 ] [ 0.813119 0.186881 0.25 ] [ 0.373761 0.186881 0.25 ] [ 0.626239 0.813119 0.75 ] [ 0.186881 0.813119 0.75 ] [ 0.813119 0.626239 0.25 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ru" "Ru" "Ru" "Ru" "O" "O" "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" 6.07569326054 "source-unit" "angstrom" } "c" { "source-value" 18.05620213 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.600854545588235 "source-unit" "eV" } }