{ "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 ] [ 0.766716 0.766716 0.176578 ] [ 0 0.233284 0.176578 ] [ 0.233284 0.233284 0.823422 ] [ 0.233284 0 0.176578 ] [ 0 0.766716 0.823422 ] [ 0.766716 0 0.823422 ] [ 0.626612 0.626612 0.298657 ] [ 0 0.373388 0.298657 ] [ 0.373388 0 0.298657 ] [ 0.626612 0 0.701343 ] [ 0 0.626612 0.701343 ] [ 0.373388 0.373388 0.701343 ] ] } "species" { "source-value" [ "Cd" "Cd" "Fe" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.3819964467 "source-unit" "angstrom" } "c" { "source-value" 6.37754858 "source-unit" "angstrom" } }