# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a33c9de-84fc-43d7-bc71-52e526fb5777/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 Na6Sn2Se7 / C2/c (15) / materials id 16889](https://mdr.nims.go.jp/datasets/4e917824-5168-462b-a06c-3783757553ca) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.777573070000000, -5.587767050000000, -0.002053520000000 ] # a - [ 4.777573070000000, 5.587767050000000, -0.002053520000000 ] # b - [ -3.958173970000000, 0.000000000000000, 15.460886520000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.575377770000000, 0.424622230000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.745682950000000, 0.033455430000000, 0.425934520000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.966544570000000, 0.254317050000000, 0.074065480000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.495072100000000, 0.952506140000000, 0.860951540000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.047493860000000, 0.504927900000000, 0.639048460000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.504927900000000, 0.047493860000000, 0.139048460000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.952506140000000, 0.495072100000000, 0.360951540000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.254317050000000, 0.966544570000000, 0.574065480000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.424622230000000, 0.575377770000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.033455430000000, 0.745682950000000, 0.925934520000000 ] mass: 22.989769 - symbol: Se # 13 coordinates: [ 0.683610650000000, 0.231923950000000, 0.600597350000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.049497910000000, 0.950502090000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.768076050000000, 0.316389350000000, 0.899402650000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.747067750000000, 0.476087070000000, 0.180733910000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.231923950000000, 0.683610650000000, 0.100597350000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.868419750000000, 0.730848690000000, 0.517223220000000 ] mass: 78.960000 - 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symbol: Sn # 29 coordinates: [ 0.926695690000000, 0.752362870000000, 0.135834960000000 ] mass: 118.710000 - symbol: Sn # 30 coordinates: [ 0.247637130000000, 0.073304310000000, 0.364165040000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.104667164461712, -0.089481181932951, 0.026796060196816 ] # a* - [ 0.104667164461712, 0.089481181932951, 0.026796060196816 ] # b* - [ 0.000027803853975, 0.000000000000000, 0.064686462267047 ] # c*unit_cell: lattice: - [ 9.555146140000000, 0.000000000000000, -0.004107040000000 ] # a - [ 0.000000000000000, 11.175534100000000, 0.000000000000000 ] # b - [ -3.958173970000000, 0.000000000000000, 15.460886520000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.924622230000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.389569190000000, 0.643886240000000, 0.425934520000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.610430810000000, 0.643886240000000, 0.074065480000000 ] mass: 22.989769 reduced_to: 3 - 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symbol: Sn # 58 coordinates: [ 0.660470720000000, 0.587166410000000, 0.864165040000000 ] mass: 118.710000 reduced_to: 54 - symbol: Sn # 59 coordinates: [ 0.339529280000000, 0.412833590000000, 0.135834960000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 60 coordinates: [ 0.660470720000000, 0.412833590000000, 0.364165040000000 ] mass: 118.710000 reduced_to: 56supercell: lattice: - [ 19.110292279999999, 0.000000000000000, -0.008214080000000 ] # a - [ 0.000000000000000, 11.175534100000000, 0.000000000000000 ] # b - [ -3.958173970000000, 0.000000000000000, 15.460886520000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.924622230000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.924622230000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.194784595000000, 0.643886240000000, 0.425934520000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.694784595000000, 0.643886240000000, 0.425934520000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.305215405000000, 0.643886240000000, 0.074065480000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.805215405000000, 0.643886240000000, 0.074065480000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.361894560000000, 0.228717020000000, 0.860951540000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.861894560000000, 0.228717020000000, 0.860951540000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.138105440000000, 0.228717020000000, 0.639048460000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.638105440000000, 0.228717020000000, 0.639048460000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.138105440000000, 0.771282980000000, 0.139048460000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.638105440000000, 0.771282980000000, 0.139048460000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.361894560000000, 0.771282980000000, 0.360951540000000 ] mass: 22.989769 reduced_to: 13 - 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symbol: Na # 23 coordinates: [ 0.194784595000000, 0.356113760000000, 0.925934520000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.694784595000000, 0.356113760000000, 0.925934520000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 25 coordinates: [ 0.000000000000000, 0.424622230000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.424622230000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 27 coordinates: [ 0.444784595000000, 0.143886240000000, 0.425934520000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 28 coordinates: [ 0.944784595000000, 0.143886240000000, 0.425934520000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 29 coordinates: [ 0.055215405000000, 0.143886240000000, 0.074065480000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 30 coordinates: [ 0.555215405000000, 0.143886240000000, 0.074065480000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 31 coordinates: [ 0.111894560000000, 0.728717020000000, 0.860951540000000 ] mass: 22.989769 reduced_to: 7 - 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symbol: Na # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.055215405000000, 0.856113760000000, 0.574065480000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 44 coordinates: [ 0.555215405000000, 0.856113760000000, 0.574065480000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 45 coordinates: [ 0.000000000000000, 0.575377770000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.500000000000000, 0.575377770000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 47 coordinates: [ 0.444784595000000, 0.856113760000000, 0.925934520000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 48 coordinates: [ 0.944784595000000, 0.856113760000000, 0.925934520000000 ] mass: 22.989769 reduced_to: 23 - symbol: Se # 49 coordinates: [ 0.228883650000000, 0.774156650000000, 0.600597350000000 ] mass: 78.960000 reduced_to: 49 - 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