# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/10100846-8a73-482d-b359-b4d6241fd1b7/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 Rb4Br2O / I4/mmm (139) / materials id 30004](https://mdr.nims.go.jp/datasets/eff96581-32cb-4367-9791-2df02d99a3d8)

## 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: "I4/mmm"  number: 139  Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -2.728816880000000,     2.728816880000000,     8.600214615000001 ] # a  - [     2.728816880000000,    -2.728816880000000,     8.600214615000001 ] # b  - [     2.728816880000000,     2.728816880000000,    -8.600214615000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Br # 2    coordinates: [  0.359302190000000,  0.359302190000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.640697810000000,  0.640697810000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Rb # 4    coordinates: [  0.155761280000000,  0.155761280000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 5    coordinates: [  0.844238720000000,  0.844238720000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800  - symbol: Rb # 7    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.183229590693532,     0.058138084034313 ] # a*  - [     0.183229590693532,     0.000000000000000,     0.058138084034313 ] # b*  - [     0.183229590693532,     0.183229590693532,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.457633760000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.457633760000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.200429230000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.359302190000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.140697810000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.859302190000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.640697810000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.155761280000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.344238720000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 10  - symbol: Rb # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.655761280000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.844238720000000 ]    mass: 85.467800    reduced_to: 8  - symbol: Rb # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 9  - symbol: Rb # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 10supercell:  lattice:  - [    16.372901280000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    16.372901280000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.200429230000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Br # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.359302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.359302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.359302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.359302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.359302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.359302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.359302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.359302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.359302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 28    coordinates: [  0.166666666666667,  0.166666666666667,  0.140697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.500000000000000,  0.166666666666667,  0.140697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 30    coordinates: [  0.833333333333333,  0.166666666666667,  0.140697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 31    coordinates: [  0.166666666666667,  0.500000000000000,  0.140697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.140697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 33    coordinates: [  0.833333333333333,  0.500000000000000,  0.140697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 34    coordinates: [  0.166666666666667,  0.833333333333333,  0.140697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 35    coordinates: [  0.500000000000000,  0.833333333333333,  0.140697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 36    coordinates: [  0.833333333333333,  0.833333333333333,  0.140697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 37    coordinates: [  0.166666666666667,  0.166666666666667,  0.859302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 38    coordinates: [  0.500000000000000,  0.166666666666667,  0.859302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 39    coordinates: [  0.833333333333333,  0.166666666666667,  0.859302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 40    coordinates: [  0.166666666666667,  0.500000000000000,  0.859302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.859302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 42    coordinates: [  0.833333333333333,  0.500000000000000,  0.859302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 43    coordinates: [  0.166666666666667,  0.833333333333333,  0.859302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 44    coordinates: [  0.500000000000000,  0.833333333333333,  0.859302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 45    coordinates: [  0.833333333333333,  0.833333333333333,  0.859302190000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.640697810000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.640697810000000 ]    mass: 79.904000    reduced_to: 28  - 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symbol: Rb # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.344238720000000 ]    mass: 85.467800    reduced_to: 64  - symbol: Rb # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.344238720000000 ]    mass: 85.467800    reduced_to: 64  - symbol: Rb # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.344238720000000 ]    mass: 85.467800    reduced_to: 64  - symbol: Rb # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.344238720000000 ]    mass: 85.467800    reduced_to: 64  - symbol: Rb # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.344238720000000 ]    mass: 85.467800    reduced_to: 64  - symbol: Rb # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.344238720000000 ]    mass: 85.467800    reduced_to: 64  - symbol: Rb # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.344238720000000 ]    mass: 85.467800    reduced_to: 64  - symbol: Rb # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.344238720000000 ]    mass: 85.467800    reduced_to: 64  - 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