{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-31m" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0.5 ] [ 0 0 0 ] [ 0.319369 0.319369 0.76601 ] [ 0.680631 0.680631 0.23399 ] [ 0.680631 0 0.76601 ] [ 0.319369 0 0.23399 ] [ 0 0.319369 0.23399 ] [ 0 0.680631 0.76601 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.50879023 "source-unit" "angstrom" } "c" { "source-value" 7.19669457 "source-unit" "angstrom" } }