# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f068c4ff-b546-45a9-86fe-62e779ce5a87/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 Cs2NaGaF6 / R-3m (166) / materials id 6163](https://mdr.nims.go.jp/datasets/de1941d5-33ca-437d-96ee-1bc2dedab8c1)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.101299086666669,     1.790535859999998,    10.083232663333323 ] # a  - [    -3.101299083333330,     1.790535859999998,    10.083232663333323 ] # b  - [    -0.000000003333330,    -3.581071720000002,    10.083232663333323 ] # c  points:  - symbol: F  # 1    coordinates: [  0.182916750000000,  0.182916750000000,  0.742734370000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.182916750000000,  0.742734370000000,  0.182916750000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.742734370000000,  0.182916750000000,  0.182916750000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.257265630000000,  0.817083250000001,  0.817083240000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.817083240000000,  0.817083250000001,  0.257265630000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.817083240000000,  0.257265640000001,  0.817083240000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.394883900000000,  0.394883880000001,  0.823909880000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.394883900000000,  0.823909860000001,  0.394883900000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.605116100000000,  0.176090130000000,  0.605116100000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.605116100000000,  0.605116110000000,  0.176090120000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.176090120000000,  0.605116110000000,  0.605116100000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.823909880000000,  0.394883880000000,  0.394883900000000 ]    mass: 18.998403  - symbol: Na # 13    coordinates: [  0.403245700000000,  0.403245710000000,  0.403245700000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.596754290000000,  0.596754300000001,  0.596754290000000 ]    mass: 22.989769  - symbol: Ga # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Ga # 16    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 69.723000  - symbol: Cs # 17    coordinates: [  0.718048920000000,  0.718048910000000,  0.718048920000000 ]    mass: 132.905452  - symbol: Cs # 18    coordinates: [  0.281951080000000,  0.281951080000001,  0.281951080000000 ]    mass: 132.905452  - symbol: Cs # 19    coordinates: [  0.872129960000000,  0.872129950000000,  0.872129960000000 ]    mass: 132.905452  - symbol: Cs # 20    coordinates: [  0.127870040000000,  0.127870040000000,  0.127870040000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.161222760622586,     0.093082004176092,     0.033058181285994 ] # a*  - [    -0.161222760622586,     0.093082004476230,     0.033058181285994 ] # b*  - [     0.000000000000000,    -0.186164008652322,     0.033058181285994 ] # c*unit_cell:  lattice:  - [     6.202598170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.101299080000000,     5.371607580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    30.249697990000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.146727460000000,  0.293454920000000,  0.036189290000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.146727460000000,  0.853272540000000,  0.036189290000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.706545080000000,  0.853272540000000,  0.036189290000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.960121590000000,  0.480060800000000,  0.297144040000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.519939200000000,  0.039878410000000,  0.297144040000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.519939200000000,  0.480060800000000,  0.297144040000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.190324680000000,  0.380649340000000,  0.204559220000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.190324680000000,  0.809675320000000,  0.204559220000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.476341990000000,  0.523658010000000,  0.128774110000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.476341990000000,  0.952683990000000,  0.128774110000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.047316010000000,  0.523658010000000,  0.128774110000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.619350660000000,  0.809675320000000,  0.204559220000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.813394130000000,  0.626788250000000,  0.369522630000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.813394130000000,  0.186605870000000,  0.369522630000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.373211750000000,  0.186605870000000,  0.369522630000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.626788250000000,  0.813394130000000,  0.630477370000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.186605870000000,  0.373211750000000,  0.630477370000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.186605870000000,  0.813394130000000,  0.630477370000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.856991340000000,  0.713982680000000,  0.537892560000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.856991340000000,  0.143008660000000,  0.537892560000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.143008660000000,  0.856991340000000,  0.462107440000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.143008660000000,  0.286017320000000,  0.462107440000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.713982680000000,  0.856991340000000,  0.462107440000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.286017320000000,  0.143008660000000,  0.537892560000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.480060800000000,  0.960121590000000,  0.702855960000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.480060800000000,  0.519939200000000,  0.702855960000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 27    coordinates: [  0.039878410000000,  0.519939200000000,  0.702855960000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.293454920000000,  0.146727460000000,  0.963810710000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 29    coordinates: [  0.853272540000000,  0.706545080000000,  0.963810710000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.853272540000000,  0.146727460000000,  0.963810710000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 31    coordinates: [  0.523658010000000,  0.047316010000000,  0.871225890000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.523658010000000,  0.476341990000000,  0.871225890000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.809675320000000,  0.190324680000000,  0.795440780000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.809675320000000,  0.619350660000000,  0.795440780000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.380649340000000,  0.190324680000000,  0.795440780000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.952683990000000,  0.476341990000000,  0.871225890000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.069912370000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.263420960000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.403245710000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.596754290000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.736579040000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.930087630000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Ga # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 47    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 48    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Cs # 49    coordinates: [  0.666666670000000,  0.333333330000000,  0.051382250000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.281951080000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 51    coordinates: [  0.666666670000000,  0.333333330000000,  0.205463290000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.127870040000000 ]    mass: 132.905452    reduced_to: 52  - symbol: Cs # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.384715590000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.615284410000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 55    coordinates: [  0.333333330000000,  0.666666670000000,  0.538796620000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 56    coordinates: [  0.666666670000000,  0.333333330000000,  0.461203380000000 ]    mass: 132.905452    reduced_to: 52  - symbol: Cs # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.718048920000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 58    coordinates: [  0.333333330000000,  0.666666670000000,  0.948617750000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.872129960000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 60    coordinates: [  0.333333330000000,  0.666666670000000,  0.794536710000000 ]    mass: 132.905452    reduced_to: 52supercell:  lattice:  - [     6.202598170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.101299080000000,     5.371607580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    30.249697990000001 ] # c  points:  - symbol: F  # 1    coordinates: [  0.146727460000000,  0.293454920000000,  0.036189290000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.146727460000000,  0.853272540000000,  0.036189290000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.706545080000000,  0.853272540000000,  0.036189290000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.960121590000000,  0.480060800000000,  0.297144040000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.519939200000000,  0.039878410000000,  0.297144040000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.519939200000000,  0.480060800000000,  0.297144040000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.190324680000000,  0.380649340000000,  0.204559220000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 8    coordinates: [  0.190324680000000,  0.809675320000000,  0.204559220000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.476341990000000,  0.523658010000000,  0.128774110000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.476341990000000,  0.952683990000000,  0.128774110000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.047316010000000,  0.523658010000000,  0.128774110000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.619350660000000,  0.809675320000000,  0.204559220000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.813394130000000,  0.626788250000000,  0.369522630000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.813394130000000,  0.186605870000000,  0.369522630000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.373211750000000,  0.186605870000000,  0.369522630000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.626788250000000,  0.813394130000000,  0.630477370000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.186605870000000,  0.373211750000000,  0.630477370000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.186605870000000,  0.813394130000000,  0.630477370000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.856991340000000,  0.713982680000000,  0.537892560000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 20    coordinates: [  0.856991340000000,  0.143008660000000,  0.537892560000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 21    coordinates: [  0.143008660000000,  0.856991340000000,  0.462107440000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 22    coordinates: [  0.143008660000000,  0.286017320000000,  0.462107440000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 23    coordinates: [  0.713982680000000,  0.856991340000000,  0.462107440000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 24    coordinates: [  0.286017320000000,  0.143008660000000,  0.537892560000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 25    coordinates: [  0.480060800000000,  0.960121590000000,  0.702855960000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 26    coordinates: [  0.480060800000000,  0.519939200000000,  0.702855960000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 27    coordinates: [  0.039878410000000,  0.519939200000000,  0.702855960000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 28    coordinates: [  0.293454920000000,  0.146727460000000,  0.963810710000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 29    coordinates: [  0.853272540000000,  0.706545080000000,  0.963810710000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 30    coordinates: [  0.853272540000000,  0.146727460000000,  0.963810710000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 31    coordinates: [  0.523658010000000,  0.047316010000000,  0.871225890000000 ]    mass: 18.998403    reduced_to: 7  - symbol: F  # 32    coordinates: [  0.523658010000000,  0.476341990000000,  0.871225890000000 ]    mass: 18.998403    reduced_to: 8  - symbol: F  # 33    coordinates: [  0.809675320000000,  0.190324680000000,  0.795440780000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 34    coordinates: [  0.809675320000000,  0.619350660000000,  0.795440780000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 35    coordinates: [  0.380649340000000,  0.190324680000000,  0.795440780000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 36    coordinates: [  0.952683990000000,  0.476341990000000,  0.871225890000000 ]    mass: 18.998403    reduced_to: 12  - symbol: Na # 37    coordinates: [  0.333333330000000,  0.666666670000000,  0.069912370000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.263420960000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.403245710000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.596754290000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Na # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.736579040000000 ]    mass: 22.989769    reduced_to: 37  - symbol: Na # 42    coordinates: [  0.666666670000000,  0.333333330000000,  0.930087630000000 ]    mass: 22.989769    reduced_to: 38  - symbol: Ga # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 69.723000    reduced_to: 44  - symbol: Ga # 45    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 69.723000    reduced_to: 43  - symbol: Ga # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 44  - 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