# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56c4d7ab-6992-466c-958f-b61bb0046be2/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 Cs2NaYBr6 / Fm-3m (225) / materials id 571467](https://mdr.nims.go.jp/datasets/802f7089-ec70-44a8-9406-c86d96ae1c61)

## 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,     5.610376410000000,     5.610376410000000 ] # a  - [     5.610376410000000,     0.000000000000000,     5.610376410000000 ] # b  - [     5.610376410000000,     5.610376410000000,     0.000000000000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Y  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850  - symbol: Br # 5    coordinates: [  0.245276750000000,  0.245276750000000,  0.754723250000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.754723250000000,  0.754723250000000,  0.245276750000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.754723250000000,  0.245276750000000,  0.245276750000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.754723250000000,  0.245276750000000,  0.754723250000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.245276750000000,  0.754723250000000,  0.245276750000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.245276750000000,  0.754723250000000,  0.754723250000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.089120580057480,     0.089120580057480,     0.089120580057480 ] # a*  - [     0.089120580057480,    -0.089120580057480,     0.089120580057480 ] # b*  - [     0.089120580057480,     0.089120580057480,    -0.089120580057480 ] # c*unit_cell:  lattice:  - [    11.220752820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.220752820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.220752820000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Y  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.745276750000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.254723250000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.245276750000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.500000000000000,  0.254723250000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.500000000000000,  0.745276750000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.754723250000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.245276750000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.754723250000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 25    coordinates: [  0.245276750000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 26    coordinates: [  0.500000000000000,  0.754723250000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 27    coordinates: [  0.500000000000000,  0.245276750000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 28    coordinates: [  0.754723250000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.245276750000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.754723250000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 31    coordinates: [  0.745276750000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 32    coordinates: [  0.000000000000000,  0.254723250000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 33    coordinates: [  0.000000000000000,  0.745276750000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 34    coordinates: [  0.254723250000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.745276750000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.254723250000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 37    coordinates: [  0.745276750000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 38    coordinates: [  0.000000000000000,  0.754723250000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 39    coordinates: [  0.000000000000000,  0.245276750000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 40    coordinates: [  0.254723250000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 22supercell:  lattice:  - [    11.220752820000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.220752820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.220752820000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Y  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.745276750000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.254723250000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.245276750000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.500000000000000,  0.254723250000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.500000000000000,  0.745276750000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.754723250000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.245276750000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.754723250000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 25    coordinates: [  0.245276750000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 26    coordinates: [  0.500000000000000,  0.754723250000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 27    coordinates: [  0.500000000000000,  0.245276750000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 28    coordinates: [  0.754723250000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.245276750000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.754723250000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 31    coordinates: [  0.745276750000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 32    coordinates: [  0.000000000000000,  0.254723250000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 33    coordinates: [  0.000000000000000,  0.745276750000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 34    coordinates: [  0.254723250000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.745276750000000 ]    mass: 79.904000    reduced_to: 17  - 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