# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d901e4d-4077-4bb7-a567-35a3d0e8852b/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 Na2(ReS2)3 / C2/c (15) / materials id 541895](https://mdr.nims.go.jp/datasets/752b0bde-609d-46c3-97a6-35a55bb830a3) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.890153670000000, -4.787177240000000, -0.010165105000000 ] # a - [ 7.890153670000000, 4.787177240000000, -0.010165105000000 ] # b - [ -0.555404060000000, 0.000000000000000, 11.431293050000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.583599050000000, 0.416400950000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.416400950000000, 0.583599050000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.214871070000000, 0.785128930000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.785128930000000, 0.214871070000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.105100380000000, 0.646319480000000, 0.992329100000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.353680520000000, 0.894899620000000, 0.507670900000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.894899620000000, 0.353680520000000, 0.007670900000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.646319480000000, 0.105100380000000, 0.492329100000000 ] mass: 22.989769 - symbol: Re # 9 coordinates: [ 0.195172400000000, 0.401387480000000, 0.586448090000000 ] mass: 186.207000 - symbol: Re # 10 coordinates: [ 0.598612520000000, 0.804827600000000, 0.913551910000000 ] mass: 186.207000 - symbol: Re # 11 coordinates: [ 0.804827600000000, 0.598612520000000, 0.413551910000000 ] mass: 186.207000 - symbol: Re # 12 coordinates: [ 0.401387480000000, 0.195172400000000, 0.086448090000000 ] mass: 186.207000 - symbol: Re # 13 coordinates: [ 0.116075710000000, 0.480760890000000, 0.366603130000000 ] mass: 186.207000 - symbol: Re # 14 coordinates: [ 0.519239110000000, 0.883924290000000, 0.133396870000000 ] mass: 186.207000 - symbol: Re # 15 coordinates: [ 0.883924290000000, 0.519239110000000, 0.633396870000000 ] mass: 186.207000 - symbol: Re # 16 coordinates: [ 0.480760890000000, 0.116075710000000, 0.866603130000000 ] mass: 186.207000 - symbol: Re # 17 coordinates: [ 0.012279880000000, 0.298495400000000, 0.466344880000000 ] mass: 186.207000 - symbol: Re # 18 coordinates: [ 0.701504600000000, 0.987720120000000, 0.033655120000000 ] mass: 186.207000 - 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[ 0.000000000000000, 9.574354480000000, 0.000000000000000 ] # b - [ -0.555404060000000, 0.000000000000000, 11.431293050000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.916400950000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.083599050000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.285128930000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.714871070000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.375709930000000, 0.270609550000000, 0.992329100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.624290070000000, 0.270609550000000, 0.507670900000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.624290070000000, 0.729390450000000, 0.007670900000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.375709930000000, 0.729390450000000, 0.492329100000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.416400950000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.000000000000000, 0.583599050000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.785128930000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.214871070000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.875709930000000, 0.770609550000000, 0.992329100000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.124290070000000, 0.770609550000000, 0.507670900000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 15 coordinates: [ 0.124290070000000, 0.229390450000000, 0.007670900000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 16 coordinates: [ 0.875709930000000, 0.229390450000000, 0.492329100000000 ] mass: 22.989769 reduced_to: 8 - symbol: Re # 17 coordinates: [ 0.298279940000000, 0.103107540000000, 0.586448090000000 ] mass: 186.207000 reduced_to: 17 - 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