# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2c4c31f2-ae95-47d3-bc58-14f55c8cd827/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 Li6MgBr8 / Fm-3m (225) / materials id 29008](https://mdr.nims.go.jp/datasets/fd867b4e-0e46-4257-bd38-e28903999bf4)

## 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,     5.417547595000000,     5.417547595000000 ] # a  - [     5.417547595000000,     0.000000000000000,     5.417547595000000 ] # b  - [     5.417547595000000,     5.417547595000000,     0.000000000000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Li # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 6.941000  - symbol: Li # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Mg # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Br # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.245250630000000,  0.754749370000000,  0.245250630000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.754749370000000,  0.245250630000000,  0.245250630000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.245250630000000,  0.754749370000000,  0.754749370000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.245250630000000,  0.245250630000000,  0.754749370000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.754749370000000,  0.754749370000000,  0.245250630000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.754749370000000,  0.245250630000000,  0.754749370000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [    -0.092292682478962,     0.092292682478962,     0.092292682478962 ] # a*  - [     0.092292682478962,    -0.092292682478962,     0.092292682478962 ] # b*  - [     0.092292682478962,     0.092292682478962,    -0.092292682478962 ] # c*unit_cell:  lattice:  - [    10.835095190000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.835095190000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.835095190000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 22    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 24    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.500000000000000,  0.745250630000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.245250630000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.754749370000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.745250630000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.254749370000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.500000000000000,  0.254749370000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 39    coordinates: [  0.500000000000000,  0.245250630000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 40    coordinates: [  0.245250630000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 41    coordinates: [  0.754749370000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.245250630000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.754749370000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 44    coordinates: [  0.500000000000000,  0.754749370000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 45    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 47    coordinates: [  0.000000000000000,  0.745250630000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 48    coordinates: [  0.745250630000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 49    coordinates: [  0.254749370000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.245250630000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.754749370000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 52    coordinates: [  0.000000000000000,  0.254749370000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 53    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 55    coordinates: [  0.000000000000000,  0.245250630000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 56    coordinates: [  0.745250630000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 57    coordinates: [  0.254749370000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.745250630000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.254749370000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 60    coordinates: [  0.000000000000000,  0.754749370000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 36supercell:  lattice:  - [    10.835095190000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.835095190000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.835095190000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 3    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 4    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 9    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 10    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 12    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 13    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 16    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 17    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 18    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Li # 19    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 2  - symbol: Li # 21    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 3  - symbol: Li # 22    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 4  - symbol: Li # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 5  - symbol: Li # 24    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 6.941000    reduced_to: 6  - symbol: Mg # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.500000000000000,  0.745250630000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.245250630000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.754749370000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.745250630000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.254749370000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.500000000000000,  0.254749370000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 39    coordinates: [  0.500000000000000,  0.245250630000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 40    coordinates: [  0.245250630000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 41    coordinates: [  0.754749370000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.245250630000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.754749370000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 44    coordinates: [  0.500000000000000,  0.754749370000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 45    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 46    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 47    coordinates: [  0.000000000000000,  0.745250630000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 48    coordinates: [  0.745250630000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 49    coordinates: [  0.254749370000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.245250630000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.754749370000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 52    coordinates: [  0.000000000000000,  0.254749370000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 53    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 55    coordinates: [  0.000000000000000,  0.245250630000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 56    coordinates: [  0.745250630000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 57    coordinates: [  0.254749370000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.745250630000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.254749370000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 60    coordinates: [  0.000000000000000,  0.754749370000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0127817600000000,  0.0000000000000000, -0.0012306100000000 ]  - [  -0.0000061000000000,  0.0000835400000000,  0.0000787500000000 ]  - [   0.0001638400000000, -0.0018355400000000, -0.0000620300000000 ]  - [   0.0039870500000000,  0.0000000000000000, -0.0002542600000000 ]  - [  -0.0003461600000000,  0.0000599800000000, -0.0000188400000000 ]  - [   0.0002897200000000,  0.0000778800000000, -0.0000062100000000 ]  - [  -0.0001338300000000,  0.0000000000000000,  0.0000021000000000 ]  - [   0.0001638400000000,  0.0018355400000000, -0.0000620300000000 ]  - [  -0.0000061000000000, -0.0000835400000000,  0.0000787500000000 ]  - 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