# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1278ab6c-84b9-4c7c-953a-d84f5412c9c6/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 CsBiO2 / C2/c (15) / materials id 29506](https://mdr.nims.go.jp/datasets/a7158a7d-4b35-4c82-b051-3b884879f3b6) ## 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/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.137014700000000, -4.600721490000000, -0.002686710000000 ] # a - [ 4.137014700000000, 4.600721490000000, -0.002686710000000 ] # b - [ -3.264737110000000, 0.000000000000000, 5.020165640000000 ] # c points: - symbol: O # 1 coordinates: [ 0.125117620000000, 0.234623700000000, 0.208269500000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.765376300000000, 0.874882380000000, 0.291730500000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.234623700000000, 0.125117620000000, 0.708269500000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.874882380000000, 0.765376300000000, 0.791730500000000 ] mass: 15.999400 - symbol: Cs # 5 coordinates: [ 0.358602550000000, 0.641397450000000, 0.750000000000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.641397450000000, 0.358602550000000, 0.250000000000000 ] mass: 132.905452 - symbol: Bi # 7 coordinates: [ 0.088808760000000, 0.911191240000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.911191240000000, 0.088808760000000, 0.750000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.120911163318156, -0.108678606407014, 0.078631501469353 ] # a* - [ 0.120911163318156, 0.108678606407014, 0.078631501469353 ] # b* - [ 0.000129419327924, 0.000000000000000, 0.199280779126369 ] # c*unit_cell: lattice: - [ 8.274029400000000, 0.000000000000000, -0.005373420000000 ] # a - [ 0.000000000000000, 9.201442979999999, 0.000000000000000 ] # b - [ -3.264737110000000, 0.000000000000000, 5.020165640000000 ] # c points: - symbol: O # 1 coordinates: [ 0.179870660000000, 0.054753040000000, 0.208269500000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.820129340000000, 0.054753040000000, 0.291730500000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.179870660000000, 0.945246960000000, 0.708269500000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.820129340000000, 0.945246960000000, 0.791730500000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.679870660000000, 0.554753040000000, 0.208269500000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.320129340000000, 0.554753040000000, 0.291730500000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.679870660000000, 0.445246960000000, 0.708269500000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.320129340000000, 0.445246960000000, 0.791730500000000 ] mass: 15.999400 reduced_to: 4 - symbol: Cs # 9 coordinates: [ 0.500000000000000, 0.141397450000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.500000000000000, 0.858602550000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.000000000000000, 0.641397450000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.000000000000000, 0.358602550000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 10 - symbol: Bi # 13 coordinates: [ 0.500000000000000, 0.411191240000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.500000000000000, 0.588808760000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 14 - 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symbol: Cs # 96 coordinates: [ 0.500000000000000, 0.679301275000000, 0.625000000000000 ] mass: 132.905452 reduced_to: 73 - symbol: Bi # 97 coordinates: [ 0.250000000000000, 0.205595620000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.750000000000000, 0.205595620000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.250000000000000, 0.705595620000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.750000000000000, 0.705595620000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.250000000000000, 0.205595620000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 102 coordinates: [ 0.750000000000000, 0.205595620000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 103 coordinates: [ 0.250000000000000, 0.705595620000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 104 coordinates: [ 0.750000000000000, 0.705595620000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 105 coordinates: [ 0.250000000000000, 0.294404380000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 106 coordinates: [ 0.750000000000000, 0.294404380000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 107 coordinates: [ 0.250000000000000, 0.794404380000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 108 coordinates: [ 0.750000000000000, 0.794404380000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 109 coordinates: [ 0.250000000000000, 0.294404380000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 110 coordinates: [ 0.750000000000000, 0.294404380000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 111 coordinates: [ 0.250000000000000, 0.794404380000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 112 coordinates: [ 0.750000000000000, 0.794404380000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 113 coordinates: [ 0.000000000000000, 0.455595620000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 114 coordinates: [ 0.500000000000000, 0.455595620000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 115 coordinates: [ 0.000000000000000, 0.955595620000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 116 coordinates: [ 0.500000000000000, 0.955595620000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 117 coordinates: [ 0.000000000000000, 0.455595620000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 118 coordinates: [ 0.500000000000000, 0.455595620000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 119 coordinates: [ 0.000000000000000, 0.955595620000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 120 coordinates: [ 0.500000000000000, 0.955595620000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 121 coordinates: [ 0.000000000000000, 0.044404380000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 122 coordinates: [ 0.500000000000000, 0.044404380000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 123 coordinates: [ 0.000000000000000, 0.544404380000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 124 coordinates: [ 0.500000000000000, 0.544404380000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 125 coordinates: [ 0.000000000000000, 0.044404380000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 126 coordinates: [ 0.500000000000000, 0.044404380000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 127 coordinates: [ 0.000000000000000, 0.544404380000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 128 coordinates: [ 0.500000000000000, 0.544404380000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.049452880000000, -0.834732330000000, 0.525002050000000 ] - [ -0.337223400000000, -1.491034520000000, 0.070701800000000 ] - 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