# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b421aac4-3484-4caa-9519-a19d985670bd/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 Na4SnSe4 / P-42_1c (114) / materials id 28768](https://mdr.nims.go.jp/datasets/969a1596-7a14-4d32-964e-97abb465d542) ## 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: "P-42_1c" number: 114 Hall_symbol: "P -4 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.120717910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.120717910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.253070250000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.407342750000000, 0.196246150000000, 0.028671440000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.196246150000000, 0.592657250000000, 0.971328560000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.803753850000000, 0.407342750000000, 0.971328560000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.592657250000000, 0.803753850000000, 0.028671440000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.092657250000000, 0.696246150000000, 0.471328560000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.907342750000000, 0.303753850000000, 0.471328560000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.696246150000000, 0.907342750000000, 0.528671440000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.303753850000000, 0.092657250000000, 0.528671440000000 ] mass: 22.989769 - symbol: Se # 9 coordinates: [ 0.597763530000000, 0.255977210000000, 0.691171810000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.402236470000000, 0.744022790000000, 0.691171810000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.755977210000000, 0.097763530000000, 0.191171810000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.097763530000000, 0.244022790000000, 0.808828190000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.902236470000000, 0.755977210000000, 0.808828190000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.244022790000000, 0.902236470000000, 0.191171810000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.744022790000000, 0.597763530000000, 0.308828190000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.255977210000000, 0.402236470000000, 0.308828190000000 ] mass: 78.960000 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reciprocal_lattice: # without 2pi - [ 0.123141822075679, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123141822075679, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137872647793533 ] # c*unit_cell: lattice: - [ 8.120717910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.120717910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.253070250000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.407342750000000, 0.196246150000000, 0.028671440000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.196246150000000, 0.592657250000000, 0.971328560000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.803753850000000, 0.407342750000000, 0.971328560000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.592657250000000, 0.803753850000000, 0.028671440000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.092657250000000, 0.696246150000000, 0.471328560000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.907342750000000, 0.303753850000000, 0.471328560000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.696246150000000, 0.907342750000000, 0.528671440000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.303753850000000, 0.092657250000000, 0.528671440000000 ] mass: 22.989769 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.597763530000000, 0.255977210000000, 0.691171810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.402236470000000, 0.744022790000000, 0.691171810000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.755977210000000, 0.097763530000000, 0.191171810000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.097763530000000, 0.244022790000000, 0.808828190000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.902236470000000, 0.755977210000000, 0.808828190000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.244022790000000, 0.902236470000000, 0.191171810000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.744022790000000, 0.597763530000000, 0.308828190000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.255977210000000, 0.402236470000000, 0.308828190000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 18supercell: lattice: - [ 16.241435820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.241435820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.506140500000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.203671375000000, 0.098123075000000, 0.014335720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.703671375000000, 0.098123075000000, 0.014335720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.203671375000000, 0.598123075000000, 0.014335720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.703671375000000, 0.598123075000000, 0.014335720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.203671375000000, 0.098123075000000, 0.514335720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.703671375000000, 0.098123075000000, 0.514335720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.203671375000000, 0.598123075000000, 0.514335720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.703671375000000, 0.598123075000000, 0.514335720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.098123075000000, 0.296328625000000, 0.485664280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.598123075000000, 0.296328625000000, 0.485664280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.098123075000000, 0.796328625000000, 0.485664280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.598123075000000, 0.796328625000000, 0.485664280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.098123075000000, 0.296328625000000, 0.985664280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.598123075000000, 0.296328625000000, 0.985664280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.098123075000000, 0.796328625000000, 0.985664280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.598123075000000, 0.796328625000000, 0.985664280000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.401876925000000, 0.203671375000000, 0.485664280000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.901876925000000, 0.203671375000000, 0.485664280000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.401876925000000, 0.703671375000000, 0.485664280000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.901876925000000, 0.703671375000000, 0.485664280000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.401876925000000, 0.203671375000000, 0.985664280000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.901876925000000, 0.203671375000000, 0.985664280000000 ] mass: 22.989769 reduced_to: 17 - 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symbol: Na # 32 coordinates: [ 0.796328625000000, 0.901876925000000, 0.514335720000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.046328625000000, 0.348123075000000, 0.235664280000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.546328625000000, 0.348123075000000, 0.235664280000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.046328625000000, 0.848123075000000, 0.235664280000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.546328625000000, 0.848123075000000, 0.235664280000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.046328625000000, 0.348123075000000, 0.735664280000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 38 coordinates: [ 0.546328625000000, 0.348123075000000, 0.735664280000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 39 coordinates: [ 0.046328625000000, 0.848123075000000, 0.735664280000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 40 coordinates: [ 0.546328625000000, 0.848123075000000, 0.735664280000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 41 coordinates: [ 0.453671375000000, 0.151876925000000, 0.235664280000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.953671375000000, 0.151876925000000, 0.235664280000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.453671375000000, 0.651876925000000, 0.235664280000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 44 coordinates: [ 0.953671375000000, 0.651876925000000, 0.235664280000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 45 coordinates: [ 0.453671375000000, 0.151876925000000, 0.735664280000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 46 coordinates: [ 0.953671375000000, 0.151876925000000, 0.735664280000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 47 coordinates: [ 0.453671375000000, 0.651876925000000, 0.735664280000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 48 coordinates: [ 0.953671375000000, 0.651876925000000, 0.735664280000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 49 coordinates: [ 0.348123075000000, 0.453671375000000, 0.264335720000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.848123075000000, 0.453671375000000, 0.264335720000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.348123075000000, 0.953671375000000, 0.264335720000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.848123075000000, 0.953671375000000, 0.264335720000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.348123075000000, 0.453671375000000, 0.764335720000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 54 coordinates: [ 0.848123075000000, 0.453671375000000, 0.764335720000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 55 coordinates: [ 0.348123075000000, 0.953671375000000, 0.764335720000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 56 coordinates: [ 0.848123075000000, 0.953671375000000, 0.764335720000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 57 coordinates: [ 0.151876925000000, 0.046328625000000, 0.264335720000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.651876925000000, 0.046328625000000, 0.264335720000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.151876925000000, 0.546328625000000, 0.264335720000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.651876925000000, 0.546328625000000, 0.264335720000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.151876925000000, 0.046328625000000, 0.764335720000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 62 coordinates: [ 0.651876925000000, 0.046328625000000, 0.764335720000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 63 coordinates: [ 0.151876925000000, 0.546328625000000, 0.764335720000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 64 coordinates: [ 0.651876925000000, 0.546328625000000, 0.764335720000000 ] mass: 22.989769 reduced_to: 57 - symbol: Se # 65 coordinates: [ 0.298881765000000, 0.127988605000000, 0.345585905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.798881765000000, 0.127988605000000, 0.345585905000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.298881765000000, 0.627988605000000, 0.345585905000000 ] mass: 78.960000 reduced_to: 65 - 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symbol: Se # 113 coordinates: [ 0.372011395000000, 0.298881765000000, 0.154414095000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.872011395000000, 0.298881765000000, 0.154414095000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.372011395000000, 0.798881765000000, 0.154414095000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.872011395000000, 0.798881765000000, 0.154414095000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.372011395000000, 0.298881765000000, 0.654414095000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 118 coordinates: [ 0.872011395000000, 0.298881765000000, 0.654414095000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 119 coordinates: [ 0.372011395000000, 0.798881765000000, 0.654414095000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 120 coordinates: [ 0.872011395000000, 0.798881765000000, 0.654414095000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 121 coordinates: [ 0.127988605000000, 0.201118235000000, 0.154414095000000 ] mass: 78.960000 reduced_to: 121 - 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