# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0ea2db3-e4ee-49a2-b9e5-9615507a6b5c/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 Cs3Bi7Se12 / Cm (8) / materials id 650619](https://mdr.nims.go.jp/datasets/8d43211d-2e59-46aa-9adb-d5708ec66976) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 15.864214745000000, -2.093739830000000, -0.001404810000000 ] # a - [ 15.864214745000000, 2.093739830000000, -0.001404810000000 ] # b - [ -7.542395680000000, 0.000000000000000, 10.762178810000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.639466840000000, 0.639466840000000, 0.397833130000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.367968600000000, 0.367968600000000, 0.600155820000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.024918950000000, 0.024918950000000, 0.481540830000000 ] mass: 132.905452 - symbol: Bi # 4 coordinates: [ 0.317728270000000, 0.317728270000000, 0.156657360000000 ] mass: 208.980400 - symbol: Bi # 5 coordinates: [ 0.722577870000000, 0.722577870000000, 0.227869370000000 ] mass: 208.980400 - symbol: Bi # 6 coordinates: [ 0.085350850000000, 0.085350850000000, 0.912788610000000 ] mass: 208.980400 - symbol: Bi # 7 coordinates: [ 0.278772420000000, 0.278772420000000, 0.767825670000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.912271840000000, 0.912271840000000, 0.085110150000000 ] mass: 208.980400 - symbol: Bi # 9 coordinates: [ 0.679343680000000, 0.679343680000000, 0.834943390000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.500896080000000, 0.500896080000000, 0.006479210000000 ] mass: 208.980400 - symbol: Se # 11 coordinates: [ 0.573870460000000, 0.573870460000000, 0.739899690000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.797372240000000, 0.797372240000000, 0.970086840000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.231994090000000, 0.231994090000000, 0.379952130000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.772934600000000, 0.772934600000000, 0.619952070000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.829490880000000, 0.829490880000000, 0.324047000000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.168413610000000, 0.168413610000000, 0.665825140000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.607260390000000, 0.607260390000000, 0.091206550000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.980557200000000, 0.980557200000000, 0.826736730000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.392403240000000, 0.392403240000000, 0.907402570000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.019823210000000, 0.019823210000000, 0.189397620000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.423152540000000, 0.423152540000000, 0.257669530000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.200081710000000, 0.200081710000000, 0.020420640000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.031519431607696, -0.238807130110335, 0.022089581393412 ] # a* - [ 0.031519431607696, 0.238807130110335, 0.022089581393412 ] # b* - [ 0.000008228596365, 0.000000000000000, 0.092923754658345 ] # c*unit_cell: lattice: - [ 31.728429490000000, 0.000000000000000, -0.002809620000000 ] # a - [ 0.000000000000000, 4.187479660000000, 0.000000000000000 ] # b - [ -7.542395680000000, 0.000000000000000, 10.762178810000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.139466840000000, 0.500000000000000, 0.397833130000000 ] mass: 132.905452 reduced_to: 1 - 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symbol: Se # 38 coordinates: [ 0.668413610000000, 0.500000000000000, 0.665825140000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 39 coordinates: [ 0.607260390000000, 0.000000000000000, 0.091206550000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 40 coordinates: [ 0.980557200000000, 0.000000000000000, 0.826736730000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 41 coordinates: [ 0.892403240000000, 0.500000000000000, 0.907402570000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 42 coordinates: [ 0.519823210000000, 0.500000000000000, 0.189397620000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 43 coordinates: [ 0.923152540000000, 0.500000000000000, 0.257669530000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 44 coordinates: [ 0.700081710000000, 0.500000000000000, 0.020420640000000 ] mass: 78.960000 reduced_to: 32supercell: lattice: - [ 31.728429490000000, 0.000000000000000, -0.002809620000000 ] # a - [ 0.000000000000000, 12.562438980000000, 0.000000000000000 ] # b - 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symbol: Cs # 9 coordinates: [ 0.024918950000000, 0.666666666666667, 0.481540830000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.639466840000000, 0.000000000000000, 0.397833130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.639466840000000, 0.333333333333333, 0.397833130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.639466840000000, 0.666666666666667, 0.397833130000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.867968600000000, 0.166666666666667, 0.600155820000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 14 coordinates: [ 0.867968600000000, 0.500000000000000, 0.600155820000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 15 coordinates: [ 0.867968600000000, 0.833333333333333, 0.600155820000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 16 coordinates: [ 0.524918950000000, 0.166666666666667, 0.481540830000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 17 coordinates: [ 0.524918950000000, 0.500000000000000, 0.481540830000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 18 coordinates: [ 0.524918950000000, 0.833333333333333, 0.481540830000000 ] mass: 132.905452 reduced_to: 7 - symbol: Bi # 19 coordinates: [ 0.317728270000000, 0.000000000000000, 0.156657360000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 20 coordinates: [ 0.317728270000000, 0.333333333333333, 0.156657360000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 21 coordinates: [ 0.317728270000000, 0.666666666666667, 0.156657360000000 ] mass: 208.980400 reduced_to: 19 - symbol: Bi # 22 coordinates: [ 0.222577870000000, 0.166666666666667, 0.227869370000000 ] mass: 208.980400 reduced_to: 22 - symbol: Bi # 23 coordinates: [ 0.222577870000000, 0.500000000000000, 0.227869370000000 ] mass: 208.980400 reduced_to: 22 - symbol: Bi # 24 coordinates: [ 0.222577870000000, 0.833333333333333, 0.227869370000000 ] mass: 208.980400 reduced_to: 22 - symbol: Bi # 25 coordinates: [ 0.085350850000000, 0.000000000000000, 0.912788610000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.085350850000000, 0.333333333333333, 0.912788610000000 ] mass: 208.980400 reduced_to: 25 - 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