# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82ef449e-6b07-4177-84c4-a050a1e38b4a/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 ThSe2 / Pnma (62) / materials id 7951](https://mdr.nims.go.jp/datasets/509bd6b4-7f3f-4f94-928e-d7115bc89cb4) ## 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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.546661040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.350280490000000, 0.000000000000000 ] # b - 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symbol: Th # 10 coordinates: [ 0.747529620000000, 0.750000000000000, 0.874519160000000 ] mass: 232.038060 - symbol: Th # 11 coordinates: [ 0.752470380000000, 0.250000000000000, 0.374519160000000 ] mass: 232.038060 - symbol: Th # 12 coordinates: [ 0.247529620000000, 0.750000000000000, 0.625480840000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.132508932718674, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.229870235332803, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110636380115451 ] # c*unit_cell: lattice: - [ 7.546661040000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.350280490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.038618209999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.030480900000000, 0.250000000000000, 0.835305320000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.969519100000000, 0.750000000000000, 0.164694680000000 ] mass: 78.960000 reduced_to: 2 - 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symbol: Th # 97 coordinates: [ 0.126235190000000, 0.083333333333333, 0.062740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 98 coordinates: [ 0.626235190000000, 0.083333333333333, 0.062740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 99 coordinates: [ 0.126235190000000, 0.416666666666667, 0.062740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 100 coordinates: [ 0.626235190000000, 0.416666666666667, 0.062740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 101 coordinates: [ 0.126235190000000, 0.750000000000000, 0.062740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 102 coordinates: [ 0.626235190000000, 0.750000000000000, 0.062740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 103 coordinates: [ 0.126235190000000, 0.083333333333333, 0.562740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 104 coordinates: [ 0.626235190000000, 0.083333333333333, 0.562740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 105 coordinates: [ 0.126235190000000, 0.416666666666667, 0.562740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 106 coordinates: [ 0.626235190000000, 0.416666666666667, 0.562740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 107 coordinates: [ 0.126235190000000, 0.750000000000000, 0.562740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 108 coordinates: [ 0.626235190000000, 0.750000000000000, 0.562740420000000 ] mass: 232.038060 reduced_to: 97 - symbol: Th # 109 coordinates: [ 0.373764810000000, 0.250000000000000, 0.437259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 110 coordinates: [ 0.873764810000000, 0.250000000000000, 0.437259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 111 coordinates: [ 0.373764810000000, 0.583333333333333, 0.437259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 112 coordinates: [ 0.873764810000000, 0.583333333333333, 0.437259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 113 coordinates: [ 0.373764810000000, 0.916666666666667, 0.437259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 114 coordinates: [ 0.873764810000000, 0.916666666666667, 0.437259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 115 coordinates: [ 0.373764810000000, 0.250000000000000, 0.937259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 116 coordinates: [ 0.873764810000000, 0.250000000000000, 0.937259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 117 coordinates: [ 0.373764810000000, 0.583333333333333, 0.937259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 118 coordinates: [ 0.873764810000000, 0.583333333333333, 0.937259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 119 coordinates: [ 0.373764810000000, 0.916666666666667, 0.937259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 120 coordinates: [ 0.873764810000000, 0.916666666666667, 0.937259580000000 ] mass: 232.038060 reduced_to: 109 - symbol: Th # 121 coordinates: [ 0.376235190000000, 0.083333333333333, 0.187259580000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 122 coordinates: [ 0.876235190000000, 0.083333333333333, 0.187259580000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 123 coordinates: [ 0.376235190000000, 0.416666666666667, 0.187259580000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 124 coordinates: [ 0.876235190000000, 0.416666666666667, 0.187259580000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 125 coordinates: [ 0.376235190000000, 0.750000000000000, 0.187259580000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 126 coordinates: [ 0.876235190000000, 0.750000000000000, 0.187259580000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 127 coordinates: [ 0.376235190000000, 0.083333333333333, 0.687259580000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 128 coordinates: [ 0.876235190000000, 0.083333333333333, 0.687259580000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 129 coordinates: [ 0.376235190000000, 0.416666666666667, 0.687259580000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 130 coordinates: [ 0.876235190000000, 0.416666666666667, 0.687259580000000 ] mass: 232.038060 reduced_to: 121 - 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