# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/679cd70a-e4a2-48db-b3d7-fc1d782a455d/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 LiTl2InCl6 / Fm-3m (225) / materials id 989512](https://mdr.nims.go.jp/datasets/d7b1b1bf-f932-4e97-bcf2-e261be789d37)

## 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,     4.985551720000000,     4.985551720000000 ] # a  - [     4.985551720000000,     0.000000000000000,     4.985551720000000 ] # b  - [     4.985551720000000,     4.985551720000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Tl # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300  - symbol: In # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: Cl # 5    coordinates: [  0.250530110000000,  0.749469890000000,  0.749469890000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.250530110000000,  0.250530110000000,  0.749469890000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.749469890000000,  0.749469890000000,  0.250530110000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.250530110000000,  0.749469890000000,  0.250530110000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.749469890000000,  0.250530110000000,  0.749469890000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.749469890000000,  0.250530110000000,  0.250530110000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.100289803031068,     0.100289803031068,     0.100289803031068 ] # a*  - [     0.100289803031068,    -0.100289803031068,     0.100289803031068 ] # b*  - [     0.100289803031068,     0.100289803031068,    -0.100289803031068 ] # c*unit_cell:  lattice:  - [     9.971103440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.971103440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.971103440000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: In # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.249469890000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.750530110000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.249469890000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.250530110000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.500000000000000,  0.249469890000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.750530110000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.249469890000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.250530110000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.749469890000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 26    coordinates: [  0.000000000000000,  0.750530110000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.749469890000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 28    coordinates: [  0.750530110000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 29    coordinates: [  0.749469890000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.250530110000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.749469890000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.250530110000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.249469890000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 34    coordinates: [  0.250530110000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 35    coordinates: [  0.749469890000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.750530110000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.249469890000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.750530110000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 39    coordinates: [  0.000000000000000,  0.749469890000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 40    coordinates: [  0.250530110000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 22supercell:  lattice:  - [     9.971103440000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.971103440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.971103440000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 9    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 5  - 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