{ "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" [ [ 0.333333 0.666667 0.25 ] [ 0 0 0.25 ] [ 0 0 0.75 ] [ 0.333333 0.666667 0.75 ] [ 0.666667 0.333333 0.75 ] [ 0.666667 0.333333 0.25 ] [ 0 0 0 ] [ 0 0 0.5 ] [ 0.334334 0.334334 0.635135 ] [ 0.334334 0.334334 0.864865 ] [ 0.665666 0.665666 0.135135 ] [ 0.665666 0.665666 0.364865 ] [ 0.665666 0 0.635135 ] [ 0.665666 0 0.864865 ] [ 0.334334 0 0.135135 ] [ 0.334334 0 0.364865 ] [ 0 0.334334 0.135135 ] [ 0 0.334334 0.364865 ] [ 0 0.665666 0.635135 ] [ 0 0.665666 0.864865 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Ge" "Ge" "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" 5.82394279 "source-unit" "angstrom" } "c" { "source-value" 13.65964682 "source-unit" "angstrom" } }