{ "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 ] [ 0.460213 0 0.291615 ] [ 0.460213 0.460213 0.791615 ] [ 0 0.539787 0.791615 ] [ 0 0.460213 0.291615 ] [ 0.539787 0.539787 0.291615 ] [ 0.460213 0 0.208385 ] [ 0.539787 0.539787 0.208385 ] [ 0.539787 0 0.791615 ] [ 0 0.460213 0.208385 ] [ 0 0.539787 0.708385 ] [ 0.539787 0 0.708385 ] [ 0.460213 0.460213 0.708385 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.35946 0.35946 0.093112 ] [ 0 0.35946 0.593112 ] [ 0.35946 0 0.593112 ] [ 0.64054 0 0.093112 ] [ 0 0.64054 0.093112 ] [ 0 0.64054 0.406888 ] [ 0.64054 0 0.406888 ] [ 0.64054 0.64054 0.593112 ] [ 0.35946 0.35946 0.406888 ] [ 0.64054 0.64054 0.906888 ] [ 0 0.35946 0.906888 ] [ 0.35946 0 0.906888 ] [ 0.275515 0.275515 0.147675 ] [ 0 0.275515 0.647675 ] [ 0.275515 0 0.647675 ] [ 0.724485 0 0.147675 ] [ 0 0.724485 0.147675 ] [ 0 0.724485 0.352325 ] [ 0.724485 0 0.352325 ] [ 0.724485 0.724485 0.647675 ] [ 0.275515 0.275515 0.352325 ] [ 0.724485 0.724485 0.852325 ] [ 0 0.275515 0.852325 ] [ 0.275515 0 0.852325 ] [ 0.373511 0 0.25 ] [ 0.373511 0.373511 0.75 ] [ 0 0.626489 0.75 ] [ 0 0.373511 0.25 ] [ 0.626489 0.626489 0.25 ] [ 0.626489 0 0.75 ] ] } "species" { "source-value" [ "La" "La" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Au" "Au" "Au" "Au" "Au" "Au" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 6.80452490779 "source-unit" "angstrom" } "c" { "source-value" 18.79716464 "source-unit" "angstrom" } }