# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ed5354e0-7779-4229-b917-7a95806e795e/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 Li6FeCl8 / Fm-3m (225) / materials id 28828](https://mdr.nims.go.jp/datasets/5302738e-461e-46a9-a876-594bab13e1f3)

## 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,     5.014344230000000,     5.014344230000000 ] # a  - [     5.014344230000000,     0.000000000000000,     5.014344230000000 ] # b  - [     5.014344230000000,     5.014344230000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Cl # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.229460100000000,  0.229460100000000,  0.770539900000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.770539900000000,  0.229460100000000,  0.229460100000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.770539900000000,  0.770539900000000,  0.229460100000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.229460100000000,  0.770539900000000,  0.229460100000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.770539900000000,  0.229460100000000,  0.770539900000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.229460100000000,  0.770539900000000,  0.770539900000000 ]    mass: 35.453000  - symbol: Fe # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  reciprocal_lattice: # without 2pi  - [    -0.099713936073352,     0.099713936073352,     0.099713936073352 ] # a*  - [     0.099713936073352,    -0.099713936073352,     0.099713936073352 ] # b*  - [     0.099713936073352,     0.099713936073352,    -0.099713936073352 ] # c*unit_cell:  lattice:  - [    10.028688460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.028688460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.028688460000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 21    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 23    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Cl # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.729460100000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.229460100000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.270539900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.229460100000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.500000000000000,  0.270539900000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.770539900000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.229460100000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 36    coordinates: [  0.229460100000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.770539900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.729460100000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 39    coordinates: [  0.500000000000000,  0.770539900000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 40    coordinates: [  0.770539900000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 41    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.229460100000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 43    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 44    coordinates: [  0.729460100000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.770539900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 46    coordinates: [  0.000000000000000,  0.229460100000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 47    coordinates: [  0.000000000000000,  0.270539900000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 48    coordinates: [  0.270539900000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 50    coordinates: [  0.000000000000000,  0.500000000000000,  0.729460100000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 52    coordinates: [  0.729460100000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.270539900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 54    coordinates: [  0.000000000000000,  0.729460100000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 55    coordinates: [  0.000000000000000,  0.770539900000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 56    coordinates: [  0.270539900000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Fe # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 57  - symbol: Fe # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 57  - symbol: Fe # 59    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 57  - symbol: Fe # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 57supercell:  lattice:  - [    10.028688460000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.028688460000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.028688460000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 21    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 23    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Cl # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.729460100000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.229460100000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.270539900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.229460100000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.500000000000000,  0.270539900000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.770539900000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.229460100000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 36    coordinates: [  0.229460100000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 37    coordinates: [  0.500000000000000,  0.500000000000000,  0.770539900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.729460100000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 39    coordinates: [  0.500000000000000,  0.770539900000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 40    coordinates: [  0.770539900000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 41    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.229460100000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 43    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 44    coordinates: [  0.729460100000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.770539900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 46    coordinates: [  0.000000000000000,  0.229460100000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 47    coordinates: [  0.000000000000000,  0.270539900000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 48    coordinates: [  0.270539900000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 50    coordinates: [  0.000000000000000,  0.500000000000000,  0.729460100000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 52    coordinates: [  0.729460100000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 53    coordinates: [  0.000000000000000,  0.500000000000000,  0.270539900000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 54    coordinates: [  0.000000000000000,  0.729460100000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 55    coordinates: [  0.000000000000000,  0.770539900000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 56    coordinates: [  0.270539900000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Fe # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 57  - symbol: Fe # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 57  - symbol: Fe # 59    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 57  - symbol: Fe # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 57displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000000000000000, -0.0169367400000000, -0.0021347200000000 ]  - [  -0.0001137400000000, -0.0005753100000000, -0.0000387600000000 ]  - [   0.0001078100000000, -0.0005755900000000, -0.0000454400000000 ]  - [   0.0000000000000000,  0.0001713400000000, -0.0000000200000000 ]  - [  -0.0021778200000000,  0.0003693100000000, -0.0001106400000000 ]  - [  -0.0001372300000000, -0.0000041900000000,  0.0001450100000000 ]  - [   0.0000000000000000,  0.0004186300000000,  0.0003521800000000 ]  - [   0.0001459400000000,  0.0004375300000000, -0.0000050100000000 ]  - [  -0.0001447700000000,  0.0004373600000000, -0.0000065400000000 ]  - 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