{ "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 0.355435 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0 0 0.5 ] [ 0.666667 0.333333 0.855435 ] [ 0.666667 0.333333 0.644565 ] [ 0.333333 0.666667 0.144565 ] [ 0 0 0 ] [ 0.333333 0.666667 0.561132 ] [ 0.666667 0.333333 0.438868 ] [ 0.333333 0.666667 0.938868 ] [ 0.666667 0.333333 0.061132 ] [ 0 0 0.316659 ] [ 0 0 0.683341 ] [ 0 0 0.183341 ] [ 0 0 0.816659 ] [ 0.316705 0.158353 0.363395 ] [ 0.150577 0.301154 0.25 ] [ 0.841647 0.683295 0.136605 ] [ 0.683295 0.841647 0.636605 ] [ 0.841647 0.683295 0.363395 ] [ 0.5 0 0 ] [ 0.841647 0.158353 0.363395 ] [ 0.849423 0.698846 0.75 ] [ 0.301154 0.150577 0.75 ] [ 0.158353 0.316705 0.863395 ] [ 0.150577 0.849423 0.25 ] [ 0.158353 0.841647 0.863395 ] [ 0.5 0 0.5 ] [ 0.849423 0.150577 0.75 ] [ 0.158353 0.841647 0.636605 ] [ 0.683295 0.841647 0.863395 ] [ 0.158353 0.316705 0.636605 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.841647 0.158353 0.136605 ] [ 0.698846 0.849423 0.25 ] [ 0.5 0.5 0 ] [ 0.316705 0.158353 0.136605 ] [ 0 0.5 0 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Bi" "Bi" "Bi" "Bi" "Ru" "Ru" "Ru" "Ru" "O" "O" "O" "O" "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" 6.12949274954 "source-unit" "angstrom" } "c" { "source-value" 20.60001906 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.4500445310000005 "source-unit" "eV" } }