{ "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" [ [ 0.666667 0.333333 0.561688 ] [ 0.333333 0.666667 0.438312 ] [ 0.333333 0.666667 0.061688 ] [ 0.666667 0.333333 0.938312 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0.685274 0.04957 0.25 ] [ 0.04957 0.364296 0.75 ] [ 0.314726 0.95043 0.75 ] [ 0.635704 0.685274 0.75 ] [ 0.95043 0.635704 0.25 ] [ 0.364296 0.314726 0.25 ] [ 0.863303 0.811096 0.75 ] [ 0.947793 0.136697 0.75 ] [ 0.272458 0.836406 0.924974 ] [ 0.163594 0.436052 0.924974 ] [ 0.811096 0.947793 0.25 ] [ 0.436052 0.272458 0.424974 ] [ 0.163594 0.436052 0.575026 ] [ 0.396366 0.522436 0.25 ] [ 0.436052 0.272458 0.075026 ] [ 0.563948 0.727542 0.575026 ] [ 0.477564 0.87393 0.25 ] [ 0.87393 0.396366 0.75 ] [ 0.522436 0.12607 0.75 ] [ 0.272458 0.836406 0.575026 ] [ 0.836406 0.563948 0.424974 ] [ 0.836406 0.563948 0.075026 ] [ 0.052207 0.863303 0.25 ] [ 0.188904 0.052207 0.75 ] [ 0.563948 0.727542 0.924974 ] [ 0.727542 0.163594 0.424974 ] [ 0.603634 0.477564 0.75 ] [ 0.12607 0.603634 0.25 ] [ 0.136697 0.188904 0.25 ] [ 0.727542 0.163594 0.075026 ] ] } "species" { "source-value" [ "Cr" "Cr" "Cr" "Cr" "B" "B" "P" "P" "P" "P" "P" "P" "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" 8.0860060494 "source-unit" "angstrom" } "c" { "source-value" 7.52777836 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.605542117222222 "source-unit" "eV" } }