# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8787ee2d-f70c-4d82-8ac7-c3c835bcc921/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 K2BrCl6F / Fm-3m (225) / materials id 989591](https://mdr.nims.go.jp/datasets/b299f698-4b08-4866-8f0c-d9bc546d4f56)

## 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,     4.970497845000000,     4.970497845000000 ] # a  - [     4.970497845000000,     0.000000000000000,     4.970497845000000 ] # b  - [     4.970497845000000,     4.970497845000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Cl # 4    coordinates: [  0.243193620000000,  0.756806380000000,  0.756806380000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.243193620000000,  0.243193620000000,  0.756806380000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.756806380000000,  0.756806380000000,  0.243193620000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.243193620000000,  0.756806380000000,  0.243193620000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.756806380000000,  0.243193620000000,  0.756806380000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.756806380000000,  0.243193620000000,  0.243193620000000 ]    mass: 35.453000  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.100593545272928,     0.100593545272928,     0.100593545272928 ] # a*  - [     0.100593545272928,    -0.100593545272928,     0.100593545272928 ] # b*  - [     0.100593545272928,     0.100593545272928,    -0.100593545272928 ] # c*unit_cell:  lattice:  - [     9.940995689999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.940995689999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.940995689999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Br # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Cl # 13    coordinates: [  0.256806380000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.743193620000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.256806380000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.000000000000000,  0.243193620000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.500000000000000,  0.256806380000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.743193620000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.256806380000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.243193620000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.756806380000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.743193620000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 23    coordinates: [  0.500000000000000,  0.756806380000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 24    coordinates: [  0.743193620000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 25    coordinates: [  0.756806380000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.243193620000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.756806380000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 28    coordinates: [  0.500000000000000,  0.243193620000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.256806380000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 30    coordinates: [  0.243193620000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 31    coordinates: [  0.756806380000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.743193620000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.256806380000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 34    coordinates: [  0.500000000000000,  0.743193620000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 35    coordinates: [  0.000000000000000,  0.756806380000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.243193620000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37supercell:  lattice:  - [     9.940995689999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.940995689999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.940995689999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Br # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - 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