{ "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 0 0 ] [ 0.666667 0.333333 0.5 ] [ 0.666667 0.333333 0 ] [ 0.333333 0.666667 0.5 ] [ 0.333333 0.666667 0 ] [ 0 0.449463 0.75 ] [ 0.550537 0.550537 0.75 ] [ 0.449463 0 0.75 ] [ 0.449463 0.449463 0.25 ] [ 0.550537 0 0.25 ] [ 0 0.550537 0.25 ] [ 0 0.888866 0.75 ] [ 0.111134 0.111134 0.75 ] [ 0.888866 0 0.75 ] [ 0.888866 0.888866 0.25 ] [ 0.111134 0 0.25 ] [ 0 0.111134 0.25 ] [ 0.354481 0 0.59572 ] [ 0 0.645519 0.40428 ] [ 0 0.354481 0.59572 ] [ 0.645519 0.645519 0.59572 ] [ 0 0.354481 0.90428 ] [ 0.645519 0.645519 0.90428 ] [ 0 0.645519 0.09572 ] [ 0.645519 0 0.40428 ] [ 0.354481 0.354481 0.40428 ] [ 0.354481 0.354481 0.09572 ] [ 0.645519 0 0.09572 ] [ 0.354481 0 0.90428 ] ] } "species" { "source-value" [ "La" "La" "La" "La" "La" "La" "Si" "Si" "Si" "Si" "Si" "Si" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "a" { "source-value" 7.43141941331 "source-unit" "angstrom" } "c" { "source-value" 9.74993663 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.270573446 "source-unit" "eV" } }