# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/25763f77-3bd0-4ede-b367-b6a9b0a24a21/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for ZrPbF6 / Cmme (67) / materials id 7310](https://mdr.nims.go.jp/datasets/e146cd41-7bf1-4f4f-a6d0-c0ccc39984a2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmme" number: 67 Hall_symbol: "-C 2b 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Zr # 108 coordinates: [ 0.875000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 97 - symbol: Zr # 109 coordinates: [ 0.375000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 101 - symbol: Zr # 110 coordinates: [ 0.875000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 101 - symbol: Zr # 111 coordinates: [ 0.375000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 101 - symbol: Zr # 112 coordinates: [ 0.875000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 101 - symbol: Pb # 113 coordinates: [ 0.250000000000000, 0.750000000000000, 0.234199145000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 114 coordinates: [ 0.750000000000000, 0.750000000000000, 0.234199145000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.734199145000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.734199145000000 ] mass: 207.200000 reduced_to: 113 - 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