{ "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 0 0.362749 ] [ 0.666667 0.333333 0.95858 ] [ 0 0 0.637251 ] [ 0 0 0.862749 ] [ 0.666667 0.333333 0.54142 ] [ 0.333333 0.666667 0.45858 ] [ 0 0 0.137251 ] [ 0.333333 0.666667 0.04142 ] [ 0.666667 0.333333 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.103923 ] [ 0.333333 0.666667 0.896077 ] [ 0.333333 0.666667 0.603923 ] [ 0.666667 0.333333 0.396077 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.666667 0.333333 0.819078 ] [ 0.333333 0.666667 0.180922 ] [ 0.666667 0.333333 0.680922 ] [ 0.333333 0.666667 0.319078 ] [ 0.836816 0.673631 0.050376 ] [ 0.836816 0.673631 0.449624 ] [ 0.163184 0.836816 0.949624 ] [ 0.163184 0.326369 0.550376 ] [ 0.505175 0.494825 0.841941 ] [ 0.836816 0.163184 0.050376 ] [ 0.494825 0.989649 0.158059 ] [ 0.010351 0.505175 0.158059 ] [ 0.836816 0.163184 0.449624 ] [ 0.326369 0.163184 0.050376 ] [ 0.989649 0.494825 0.658059 ] [ 0.505175 0.010351 0.658059 ] [ 0.010351 0.505175 0.341941 ] [ 0.673631 0.836816 0.550376 ] [ 0.666667 0.333333 0.75 ] [ 0.494825 0.505175 0.341941 ] [ 0.673631 0.836816 0.949624 ] [ 0.505175 0.010351 0.841941 ] [ 0.989649 0.494825 0.841941 ] [ 0.505175 0.494825 0.658059 ] [ 0.163184 0.836816 0.550376 ] [ 0.163184 0.326369 0.949624 ] [ 0.494825 0.505175 0.158059 ] [ 0.326369 0.163184 0.449624 ] [ 0.333333 0.666667 0.25 ] [ 0.494825 0.989649 0.341941 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Er" "Er" "Er" "Er" "Zr" "Zr" "Al" "Al" "Al" "Al" "O" "O" "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" 6.01733628405 "source-unit" "angstrom" } "c" { "source-value" 25.17070864 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 7.414162019130435 "source-unit" "eV" } }