{ "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 0.589016 ] [ 0.666667 0.333333 0.089016 ] [ 0.666667 0.333333 0.410984 ] [ 0.333333 0.666667 0.910984 ] [ 0 0 0.75 ] [ 0 0 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.333333 0.666667 0.336532 ] [ 0.666667 0.333333 0.836532 ] [ 0.666667 0.333333 0.663468 ] [ 0.333333 0.666667 0.163468 ] [ 0.173267 0.826733 0.085903 ] [ 0.173267 0.346534 0.085903 ] [ 0.653466 0.826733 0.085903 ] [ 0.346534 0.173267 0.585903 ] [ 0.826733 0.653466 0.914097 ] [ 0.826733 0.173267 0.585903 ] [ 0.826733 0.653466 0.585903 ] [ 0.173267 0.826733 0.414097 ] [ 0.653466 0.826733 0.414097 ] [ 0.346534 0.173267 0.914097 ] [ 0.826733 0.173267 0.914097 ] [ 0.173267 0.346534 0.414097 ] [ 0.489307 0.978614 0.25 ] [ 0.510693 0.489307 0.75 ] [ 0.978614 0.489307 0.75 ] [ 0.021386 0.510693 0.25 ] [ 0.489307 0.510693 0.25 ] [ 0.510693 0.021386 0.75 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "In" "In" "Ru" "Ru" "Ru" "Ru" "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" 5.91301460149 "source-unit" "angstrom" } "c" { "source-value" 14.4505523 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 6.620204505999999 "source-unit" "eV" } }