# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47bc6784-c79b-41fb-ac12-921888d31da0/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 K4Br2O / I4/mmm (139) / materials id 28627](https://mdr.nims.go.jp/datasets/761d85ac-805e-45e8-b180-9b7525197f4f)

## 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:  - [    -2.589283255000000,     2.589283255000000,     8.256665045000000 ] # a  - [     2.589283255000000,    -2.589283255000000,     8.256665045000000 ] # b  - [     2.589283255000000,     2.589283255000000,    -8.256665045000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: K  # 2    coordinates: [  0.155346130000000,  0.155346130000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  1.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.844653870000000,  0.844653870000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Br # 6    coordinates: [  0.356285700000000,  0.356285700000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.643714300000000,  0.643714300000000,  0.000000000000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.193103631684360,     0.060557137448949 ] # a*  - [     0.193103631684360,     0.000000000000000,     0.060557137448949 ] # b*  - [     0.193103631684360,     0.193103631684360,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.178566510000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.178566510000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.513330090000000 ] # 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: K  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.155346130000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.344653870000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: K  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.655346130000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.844653870000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 6  - symbol: Br # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.356285700000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.143714300000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.856285700000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.643714300000000 ]    mass: 79.904000    reduced_to: 12supercell:  lattice:  - [    15.535699529999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.535699529999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.513330090000000 ] # 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: K  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.155346130000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.155346130000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.155346130000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.155346130000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.155346130000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.155346130000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.155346130000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.155346130000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.155346130000000 ]    mass: 39.098300    reduced_to: 19  - symbol: K  # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 28  - 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symbol: K  # 40    coordinates: [  0.166666666666667,  0.500000000000000,  0.344653870000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 41    coordinates: [  0.500000000000000,  0.500000000000000,  0.344653870000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 42    coordinates: [  0.833333333333333,  0.500000000000000,  0.344653870000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 43    coordinates: [  0.166666666666667,  0.833333333333333,  0.344653870000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 44    coordinates: [  0.500000000000000,  0.833333333333333,  0.344653870000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 45    coordinates: [  0.833333333333333,  0.833333333333333,  0.344653870000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 46    coordinates: [  0.166666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 46  - 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symbol: K  # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - symbol: K  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 28  - 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