# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8fd2ff4-b88f-467a-9e5c-0052d4009f1d/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 Bi2Se3 / Pnma (62) / materials id 23164](https://mdr.nims.go.jp/datasets/1d9ee348-df43-43d3-8598-027f53e62f24) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.697273960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.107187680000000, 0.000000000000000 ] # b - 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symbol: Bi # 20 coordinates: [ 0.006220340000000, 0.250000000000000, 0.327709580000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.085490004202654, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.243475603725029, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.087803602181062 ] # c*unit_cell: lattice: - [ 11.697273960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.107187680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.389054379999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.719695000000000, 0.250000000000000, 0.300775000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.280305000000000, 0.750000000000000, 0.699225000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.780305000000000, 0.750000000000000, 0.800775000000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.219695000000000, 0.250000000000000, 0.199225000000000 ] mass: 78.960000 reduced_to: 4 - 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symbol: Se # 36 coordinates: [ 0.626725780000000, 0.916666666666667, 0.527188040000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.126725780000000, 0.250000000000000, 0.222811960000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.126725780000000, 0.583333333333333, 0.222811960000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.126725780000000, 0.916666666666667, 0.222811960000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.126725780000000, 0.250000000000000, 0.722811960000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.126725780000000, 0.583333333333333, 0.722811960000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.126725780000000, 0.916666666666667, 0.722811960000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.873274220000000, 0.083333333333333, 0.277188040000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.873274220000000, 0.416666666666667, 0.277188040000000 ] mass: 78.960000 reduced_to: 43 - 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symbol: Bi # 81 coordinates: [ 0.161160340000000, 0.916666666666667, 0.018125735000000 ] mass: 208.980400 reduced_to: 79 - symbol: Bi # 82 coordinates: [ 0.161160340000000, 0.250000000000000, 0.518125735000000 ] mass: 208.980400 reduced_to: 79 - symbol: Bi # 83 coordinates: [ 0.161160340000000, 0.583333333333333, 0.518125735000000 ] mass: 208.980400 reduced_to: 79 - symbol: Bi # 84 coordinates: [ 0.161160340000000, 0.916666666666667, 0.518125735000000 ] mass: 208.980400 reduced_to: 79 - symbol: Bi # 85 coordinates: [ 0.661160340000000, 0.250000000000000, 0.231874265000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 86 coordinates: [ 0.661160340000000, 0.583333333333333, 0.231874265000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 87 coordinates: [ 0.661160340000000, 0.916666666666667, 0.231874265000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 88 coordinates: [ 0.661160340000000, 0.250000000000000, 0.731874265000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 89 coordinates: [ 0.661160340000000, 0.583333333333333, 0.731874265000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 90 coordinates: [ 0.661160340000000, 0.916666666666667, 0.731874265000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 91 coordinates: [ 0.338839660000000, 0.083333333333333, 0.268125735000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 92 coordinates: [ 0.338839660000000, 0.416666666666667, 0.268125735000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 93 coordinates: [ 0.338839660000000, 0.750000000000000, 0.268125735000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 94 coordinates: [ 0.338839660000000, 0.083333333333333, 0.768125735000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 95 coordinates: [ 0.338839660000000, 0.416666666666667, 0.768125735000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 96 coordinates: [ 0.338839660000000, 0.750000000000000, 0.768125735000000 ] mass: 208.980400 reduced_to: 91 - symbol: Bi # 97 coordinates: [ 0.506220340000000, 0.083333333333333, 0.086145210000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.506220340000000, 0.416666666666667, 0.086145210000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.506220340000000, 0.750000000000000, 0.086145210000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.506220340000000, 0.083333333333333, 0.586145210000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.506220340000000, 0.416666666666667, 0.586145210000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 102 coordinates: [ 0.506220340000000, 0.750000000000000, 0.586145210000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 103 coordinates: [ 0.493779660000000, 0.250000000000000, 0.413854790000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 104 coordinates: [ 0.493779660000000, 0.583333333333333, 0.413854790000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 105 coordinates: [ 0.493779660000000, 0.916666666666667, 0.413854790000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 106 coordinates: [ 0.493779660000000, 0.250000000000000, 0.913854790000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 107 coordinates: [ 0.493779660000000, 0.583333333333333, 0.913854790000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 108 coordinates: [ 0.493779660000000, 0.916666666666667, 0.913854790000000 ] mass: 208.980400 reduced_to: 103 - symbol: Bi # 109 coordinates: [ 0.993779660000000, 0.250000000000000, 0.336145210000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 110 coordinates: [ 0.993779660000000, 0.583333333333333, 0.336145210000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 111 coordinates: [ 0.993779660000000, 0.916666666666667, 0.336145210000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 112 coordinates: [ 0.993779660000000, 0.250000000000000, 0.836145210000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 113 coordinates: [ 0.993779660000000, 0.583333333333333, 0.836145210000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 114 coordinates: [ 0.993779660000000, 0.916666666666667, 0.836145210000000 ] mass: 208.980400 reduced_to: 109 - symbol: Bi # 115 coordinates: [ 0.006220340000000, 0.083333333333333, 0.163854790000000 ] mass: 208.980400 reduced_to: 115 - 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