{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/mcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0.666667 0.333333 0.75 ] [ 0.333333 0.666667 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.336106 0 0.646065 ] [ 0 0.336106 0.646065 ] [ 0.663894 0.663894 0.646065 ] [ 0.336106 0.336106 0.146065 ] [ 0.663894 0.663894 0.853935 ] [ 0.663894 0 0.146065 ] [ 0 0.663894 0.146065 ] [ 0 0.663894 0.353935 ] [ 0.336106 0.336106 0.353935 ] [ 0 0.336106 0.853935 ] [ 0.336106 0 0.853935 ] [ 0.663894 0 0.353935 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Pb" "Pb" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" "S" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.85957167992 "source-unit" "angstrom" } "c" { "source-value" 14.98818873 "source-unit" "angstrom" } }