{ "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" [ [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0 0 0.648895 ] [ 0 0 0.148895 ] [ 0 0 0.851105 ] [ 0 0 0.351105 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.666667 0.333333 0.087132 ] [ 0.333333 0.666667 0.587132 ] [ 0.666667 0.333333 0.412868 ] [ 0.333333 0.666667 0.912868 ] [ 0.851861 0.703722 0.25 ] [ 0.148139 0.851861 0.75 ] [ 0.703722 0.851861 0.75 ] [ 0.296278 0.148139 0.25 ] [ 0.851861 0.148139 0.25 ] [ 0.148139 0.296278 0.75 ] [ 0.825623 0.651245 0.580185 ] [ 0.174377 0.825623 0.080185 ] [ 0.651245 0.825623 0.080185 ] [ 0.348755 0.174377 0.580185 ] [ 0.174377 0.348755 0.419815 ] [ 0.825623 0.174377 0.919815 ] [ 0.348755 0.174377 0.919815 ] [ 0.651245 0.825623 0.419815 ] [ 0.825623 0.174377 0.580185 ] [ 0.825623 0.651245 0.919815 ] [ 0.174377 0.348755 0.080185 ] [ 0.174377 0.825623 0.419815 ] ] } "species" { "source-value" [ "Ba" "Ba" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "V" "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" 5.93209727405 "source-unit" "angstrom" } "c" { "source-value" 13.57704326 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.780255545555556 "source-unit" "eV" } }