{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3mc" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0.49987 ] [ 0.666667 0.333333 0.99987 ] [ 0.333333 0.666667 0.806152 ] [ 0.666667 0.333333 0.306152 ] [ 0 0 0.92282 ] [ 0 0 0.42282 ] [ 0.141103 0.858897 0.92439 ] [ 0.141103 0.282205 0.92439 ] [ 0.717795 0.858897 0.92439 ] [ 0.858897 0.141103 0.42439 ] [ 0.858897 0.717795 0.42439 ] [ 0.282205 0.141103 0.42439 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Ca" "C" "C" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.30552499 "source-unit" "angstrom" } "c" { "source-value" 13.13828235 "source-unit" "angstrom" } }