{ "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 0.916128 ] [ 0 0 0.75 ] [ 0.666667 0.333333 0.416128 ] [ 0.666667 0.333333 0.083872 ] [ 0 0 0.25 ] [ 0.333333 0.666667 0.583872 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.337504 ] [ 0.333333 0.666667 0.162496 ] [ 0.666667 0.333333 0.662496 ] [ 0.666667 0.333333 0.837504 ] [ 0.179773 0.820227 0.089237 ] [ 0.179773 0.359546 0.089237 ] [ 0.640454 0.820227 0.089237 ] [ 0.359546 0.179773 0.589237 ] [ 0.820227 0.640454 0.910763 ] [ 0.820227 0.179773 0.589237 ] [ 0.820227 0.640454 0.589237 ] [ 0.179773 0.820227 0.410763 ] [ 0.640454 0.820227 0.410763 ] [ 0.359546 0.179773 0.910763 ] [ 0.820227 0.179773 0.910763 ] [ 0.179773 0.359546 0.410763 ] [ 0.489728 0.979457 0.25 ] [ 0.510272 0.489728 0.75 ] [ 0.979457 0.489728 0.75 ] [ 0.020543 0.510272 0.25 ] [ 0.489728 0.510272 0.25 ] [ 0.510272 0.020543 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Na" "Na" "Ir" "Ir" "Ir" "Ir" "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" 5.96240998913 "source-unit" "angstrom" } "c" { "source-value" 14.60820315 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.355726155 "source-unit" "eV" } }