{ "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 0 0 ] [ 0.333333 0.666667 0.5 ] [ 0.666667 0.333333 0.5 ] [ 0.353426 0.353426 0.732547 ] [ 0.646574 0.646574 0.267453 ] [ 0.646574 0 0.732547 ] [ 0.353426 0 0.267453 ] [ 0 0.353426 0.267453 ] [ 0 0.646574 0.732547 ] ] } "species" { "source-value" [ "Ba" "Ca" "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" 8.03780743 "source-unit" "angstrom" } "c" { "source-value" 7.64080939 "source-unit" "angstrom" } }