# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e28f33d-7ade-490f-b66f-db5a8e6be620/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 Cs3H(SeO4)2 / C2/m (12) / materials id 23980](https://mdr.nims.go.jp/datasets/fe9153ea-3595-4826-a837-ac686dbc77e8) ## 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: "C2/m" number: 12 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.736443030000000, 0.300752510000000, 0.312357190000000 ] mass: 15.999400 - symbol: Se # 10 coordinates: [ 0.430456330000000, 0.430456330000000, 0.235509150000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.569543670000000, 0.569543670000000, 0.764490850000000 ] mass: 78.960000 - symbol: Cs # 12 coordinates: [ 0.197106750000000, 0.197106750000000, 0.612002130000000 ] mass: 132.905452 - symbol: Cs # 13 coordinates: [ 0.802893250000000, 0.802893250000000, 0.387997870000000 ] mass: 132.905452 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.091744086152983, -0.158646788583657, 0.038026136878771 ] # a* - [ 0.091744086152983, 0.158646788583657, 0.038026136878771 ] # b* - [ 0.001153686683338, 0.000000000000000, 0.127805976927549 ] # c*unit_cell: lattice: - [ 10.940819740000000, 0.000000000000000, -0.098761250000000 ] # a - [ 0.000000000000000, 6.303310700000000, 0.000000000000000 ] # b - 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symbol: Cs # 27 coordinates: [ 0.302893250000000, 0.500000000000000, 0.387997870000000 ] mass: 132.905452 reduced_to: 24 - symbol: Cs # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 25supercell: lattice: - [ 10.940819740000000, 0.000000000000000, -0.098761250000000 ] # a - [ 0.000000000000000, 12.606621400000000, 0.000000000000000 ] # b - [ -6.510448400000000, 0.000000000000000, 15.707489320000001 ] # c points: - symbol: H # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 1 - 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symbol: O # 69 coordinates: [ 0.018597770000000, 0.141077370000000, 0.156178595000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 70 coordinates: [ 0.018597770000000, 0.641077370000000, 0.156178595000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 71 coordinates: [ 0.018597770000000, 0.141077370000000, 0.656178595000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 72 coordinates: [ 0.018597770000000, 0.641077370000000, 0.656178595000000 ] mass: 15.999400 reduced_to: 37 - symbol: Se # 73 coordinates: [ 0.430456330000000, 0.000000000000000, 0.117754575000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.430456330000000, 0.500000000000000, 0.117754575000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.430456330000000, 0.000000000000000, 0.617754575000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.430456330000000, 0.500000000000000, 0.617754575000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.569543670000000, 0.000000000000000, 0.382245425000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.569543670000000, 0.500000000000000, 0.382245425000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.569543670000000, 0.000000000000000, 0.882245425000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.569543670000000, 0.500000000000000, 0.882245425000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.930456330000000, 0.250000000000000, 0.117754575000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 82 coordinates: [ 0.930456330000000, 0.750000000000000, 0.117754575000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 83 coordinates: [ 0.930456330000000, 0.250000000000000, 0.617754575000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 84 coordinates: [ 0.930456330000000, 0.750000000000000, 0.617754575000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 85 coordinates: [ 0.069543670000000, 0.250000000000000, 0.382245425000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 86 coordinates: [ 0.069543670000000, 0.750000000000000, 0.382245425000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 87 coordinates: [ 0.069543670000000, 0.250000000000000, 0.882245425000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 88 coordinates: [ 0.069543670000000, 0.750000000000000, 0.882245425000000 ] mass: 78.960000 reduced_to: 77 - symbol: Cs # 89 coordinates: [ 0.197106750000000, 0.000000000000000, 0.306001065000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.197106750000000, 0.500000000000000, 0.306001065000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.197106750000000, 0.000000000000000, 0.806001065000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.197106750000000, 0.500000000000000, 0.806001065000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.802893250000000, 0.000000000000000, 0.193998935000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.802893250000000, 0.500000000000000, 0.193998935000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.802893250000000, 0.000000000000000, 0.693998935000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.802893250000000, 0.500000000000000, 0.693998935000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 98 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 99 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 100 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 101 coordinates: [ 0.697106750000000, 0.250000000000000, 0.306001065000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 102 coordinates: [ 0.697106750000000, 0.750000000000000, 0.306001065000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 103 coordinates: [ 0.697106750000000, 0.250000000000000, 0.806001065000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 104 coordinates: [ 0.697106750000000, 0.750000000000000, 0.806001065000000 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 105 coordinates: [ 0.302893250000000, 0.250000000000000, 0.193998935000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 106 coordinates: [ 0.302893250000000, 0.750000000000000, 0.193998935000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 107 coordinates: [ 0.302893250000000, 0.250000000000000, 0.693998935000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 108 coordinates: [ 0.302893250000000, 0.750000000000000, 0.693998935000000 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 109 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 111 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 97 - symbol: Cs # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 97born_effective_charge:- # 1 (H) - 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