# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eeeba97f-af81-4db9-a03d-62d691178d5b/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 K2SeBr6 / Fm-3m (225) / materials id 23036](https://mdr.nims.go.jp/datasets/3a74141d-5205-45ef-abef-5e97a0dd3fd3)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.185436575000000,     5.185436575000000 ] # a  - [     5.185436575000000,     0.000000000000000,     5.185436575000000 ] # b  - [     5.185436575000000,     5.185436575000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: Br # 4    coordinates: [  0.247380910000000,  0.752619090000000,  0.247380910000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.752619090000000,  0.247380910000000,  0.247380910000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.247380910000000,  0.752619090000000,  0.752619090000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.247380910000000,  0.247380910000000,  0.752619090000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.752619090000000,  0.752619090000000,  0.247380910000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.752619090000000,  0.247380910000000,  0.752619090000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.096423896574224,     0.096423896574224,     0.096423896574224 ] # a*  - [     0.096423896574224,    -0.096423896574224,     0.096423896574224 ] # b*  - [     0.096423896574224,     0.096423896574224,    -0.096423896574224 ] # c*unit_cell:  lattice:  - [    10.370873150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.370873150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.370873150000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Br # 13    coordinates: [  0.500000000000000,  0.747380910000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.247380910000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.752619090000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.747380910000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.252619090000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.500000000000000,  0.252619090000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.500000000000000,  0.247380910000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 20    coordinates: [  0.247380910000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 21    coordinates: [  0.752619090000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.247380910000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.752619090000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 24    coordinates: [  0.500000000000000,  0.752619090000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 25    coordinates: [  0.000000000000000,  0.747380910000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 26    coordinates: [  0.747380910000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 27    coordinates: [  0.252619090000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.247380910000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.752619090000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 30    coordinates: [  0.000000000000000,  0.252619090000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 31    coordinates: [  0.000000000000000,  0.247380910000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 32    coordinates: [  0.747380910000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 33    coordinates: [  0.252619090000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.747380910000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.252619090000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 36    coordinates: [  0.000000000000000,  0.752619090000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 18supercell:  lattice:  - [    10.370873150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.370873150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.370873150000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Br # 13    coordinates: [  0.500000000000000,  0.747380910000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.247380910000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.752619090000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.747380910000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.252619090000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.500000000000000,  0.252619090000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.500000000000000,  0.247380910000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 20    coordinates: [  0.247380910000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 21    coordinates: [  0.752619090000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.247380910000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.752619090000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 24    coordinates: [  0.500000000000000,  0.752619090000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 25    coordinates: [  0.000000000000000,  0.747380910000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 26    coordinates: [  0.747380910000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 27    coordinates: [  0.252619090000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.247380910000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.752619090000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 30    coordinates: [  0.000000000000000,  0.252619090000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 31    coordinates: [  0.000000000000000,  0.247380910000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 13  - 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