{ "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 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.882381 ] [ 0.666667 0.333333 0.382381 ] [ 0.666667 0.333333 0.117619 ] [ 0.333333 0.666667 0.617619 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.333333 0.666667 0.16159 ] [ 0.666667 0.333333 0.66159 ] [ 0.666667 0.333333 0.83841 ] [ 0.333333 0.666667 0.33841 ] [ 0.452964 0.905928 0.25 ] [ 0.547036 0.452964 0.75 ] [ 0.905928 0.452964 0.75 ] [ 0.094072 0.547036 0.25 ] [ 0.452964 0.547036 0.25 ] [ 0.547036 0.094072 0.75 ] [ 0.863212 0.726424 0.393911 ] [ 0.136788 0.863212 0.893911 ] [ 0.726424 0.863212 0.893911 ] [ 0.273576 0.136788 0.393911 ] [ 0.863212 0.136788 0.393911 ] [ 0.136788 0.273576 0.606089 ] [ 0.136788 0.863212 0.606089 ] [ 0.136788 0.273576 0.893911 ] [ 0.726424 0.863212 0.606089 ] [ 0.273576 0.136788 0.106089 ] [ 0.863212 0.726424 0.106089 ] [ 0.863212 0.136788 0.106089 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Sm" "Sm" "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" 6.96312904918 "source-unit" "angstrom" } "c" { "source-value" 15.30163432 "source-unit" "angstrom" } "cohesive-potential-energy" { "source-value" 5.809734374333333 "source-unit" "eV" } }