# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2848cb64-c32d-479c-ab14-efd2c2e1d7ab/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 YBi2BrO4 / P4/mmm (123) / materials id 553243](https://mdr.nims.go.jp/datasets/7625e70a-5590-4993-8a4a-f3ca9fda759a)

## 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: "P4/mmm"  number: 123  Hall_symbol: "-P 4 2"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.865618340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.865618340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.086069170000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.150121710000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.849878290000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.849878290000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.150121710000000 ]    mass: 15.999400  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.273388200000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.726611800000000 ]    mass: 208.980400  - symbol: Br # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Y  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  reciprocal_lattice: # without 2pi  - [     0.258690825644210,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.258690825644210,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110058594238063 ] # c*unit_cell:  lattice:  - [     3.865618340000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.865618340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.086069170000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.150121710000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.849878290000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.849878290000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.150121710000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.273388200000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.726611800000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 8supercell:  lattice:  - [    11.596855020000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.596855020000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.172138340000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.075060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.075060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.075060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.075060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.075060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.075060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.075060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.075060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.075060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.575060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.575060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.575060855000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.575060855000000 ]    mass: 15.999400    reduced_to: 1  - 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symbol: Br # 126    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 79.904000    reduced_to: 109  - symbol: Y  # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 130    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 131    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 136    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 137    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 138    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 139    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 140    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 141    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 142    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 143    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 88.905850    reduced_to: 127  - symbol: Y  # 144    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 88.905850    reduced_to: 127born_effective_charge:- # 1 (O)  - [ -3.864691240000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.134786150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.261602090000000 ]- # 2 (O)  - [ -2.134786150000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.864691240000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.261602090000000 ]- # 3 (O)  - [ -3.864691240000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.134786150000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.261602090000000 ]- # 4 (O)  - 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