# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2a0f17b9-66bf-44f7-ab91-eccd40bdeceb/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 ErBi2BrO4 / P4/mmm (123) / materials id 546621](https://mdr.nims.go.jp/datasets/5d06d7af-05a8-4ec9-98c3-64d815efdaf7)

## 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:  - [     3.848137120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.848137120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.071066520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.147963950000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.852036050000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.852036050000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.147963950000000 ]    mass: 15.999400  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.272320700000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.727679300000000 ]    mass: 208.980400  - symbol: Er # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000  - symbol: Br # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.259865999785372,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.259865999785372,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.110240620305803 ] # c*unit_cell:  lattice:  - [     3.848137120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.848137120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.071066520000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.147963950000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.852036050000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.852036050000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.147963950000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.272320700000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.727679300000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 8supercell:  lattice:  - [    11.544411360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.544411360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.142133040000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.073981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.073981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.073981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.073981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.073981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.073981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.073981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.073981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.073981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.573981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.573981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.573981975000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.573981975000000 ]    mass: 15.999400    reduced_to: 1  - 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symbol: Er # 126    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 167.259000    reduced_to: 109  - symbol: Br # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 130    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 131    coordinates: [  0.333333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 136    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 137    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 138    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 139    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 140    coordinates: [  0.333333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 141    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 142    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 143    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 79.904000    reduced_to: 127  - symbol: Br # 144    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 79.904000    reduced_to: 127born_effective_charge:- # 1 (O)  - [ -3.831443200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.148180030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.268681470000000 ]- # 2 (O)  - [ -3.831443200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.148180030000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.268681470000000 ]- # 3 (O)  - [ -2.148180030000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.831443200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.268681470000000 ]- # 4 (O)  - [ -2.148180030000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.831443200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.268681470000000 ]- # 5 (Bi)  - [  5.113389660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.113389660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.717779410000000 ]- # 6 (Bi)  - [  5.113389660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.113389660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.717779410000000 ]- # 7 (Er)  - [  3.702876800000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.702876800000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.448580740000000 ]- # 8 (Br)  - [ -1.970409670000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.970409670000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.809413690000000 ]dielectric_constant:  - 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