{ "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 0.757258 0.821097 ] [ 0.242742 0 0.178903 ] [ 0 0.242742 0.178903 ] [ 0.242742 0.242742 0.821097 ] [ 0.757258 0.757258 0.178903 ] [ 0.757258 0 0.821097 ] [ 0.617617 0 0.690939 ] [ 0 0.382383 0.309061 ] [ 0.617617 0.617617 0.309061 ] [ 0 0.617617 0.690939 ] [ 0.382383 0 0.309061 ] [ 0.382383 0.382383 0.690939 ] ] } "species" { "source-value" [ "Mn" "Mn" "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" 6.03665881839 "source-unit" "angstrom" } "c" { "source-value" 6.42802622 "source-unit" "angstrom" } }