# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/adf1f12a-a8c2-41e6-a24e-9d4567ba0f68/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 Rb4CdBr6 / R-3c (167) / materials id 28315](https://mdr.nims.go.jp/datasets/783bcfa7-d6a5-4cc3-ad6c-83fd046d2401)

## 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-3c"  number: 167  Hall_symbol: "-R 3 2\"c"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:  - [     6.480123156666673,     3.741300849999996,     5.416498006666661 ] # a  - [    -6.480123163333326,     3.741300849999996,     5.416498006666661 ] # b  - [     0.000000006666673,    -7.482601700000004,     5.416498006666661 ] # c  points:  - symbol: Br # 1    coordinates: [  0.431063630000000,  0.211369580000000,  0.560229600000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.211369580000000,  0.560229600000000,  0.431063630000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.560229600000000,  0.431063630000000,  0.211369580000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.939770410000000,  0.288630420000000,  0.068936370000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.288630420000000,  0.068936370000000,  0.939770410000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.068936370000000,  0.939770410000000,  0.288630420000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.568936380000000,  0.788630420000001,  0.439770410000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.788630420000000,  0.439770410000001,  0.568936380000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.439770410000000,  0.568936380000001,  0.788630420000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.060229590000000,  0.711369580000001,  0.931063620000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.931063620000000,  0.060229590000001,  0.711369580000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.711369580000000,  0.931063620000001,  0.060229590000000 ]    mass: 79.904000  - symbol: Rb # 13    coordinates: [  0.371912390000000,  0.750000000000000,  0.128087600000000 ]    mass: 85.467800  - symbol: Rb # 14    coordinates: [  0.750000000000000,  0.128087600000000,  0.371912390000000 ]    mass: 85.467800  - symbol: Rb # 15    coordinates: [  0.128087600000000,  0.371912390000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 16    coordinates: [  0.628087600000000,  0.250000000000001,  0.871912400000000 ]    mass: 85.467800  - symbol: Rb # 17    coordinates: [  0.250000000000000,  0.871912400000001,  0.628087600000000 ]    mass: 85.467800  - symbol: Rb # 18    coordinates: [  0.871912400000000,  0.628087600000001,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 19    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 20    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 85.467800  - symbol: Cd # 21    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Cd # 22    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.077159027329351,     0.044547785277376,     0.061540377735405 ] # a*  - [    -0.077159027329351,     0.044547785139885,     0.061540377735405 ] # b*  - [    -0.000000000000000,    -0.089095570417261,     0.061540377735405 ] # c*unit_cell:  lattice:  - [    12.960246320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.480123170000000,    11.223902550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.249494020000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.363509360000000,  0.507324670000000,  0.067554270000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.143815310000000,  0.636490640000000,  0.067554270000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.492675330000000,  0.856184690000000,  0.067554270000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.840658010000000,  0.030176030000000,  0.099112400000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.189518020000000,  0.159341990000000,  0.099112400000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.969823970000000,  0.810481980000000,  0.099112400000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.303157310000000,  0.826008660000000,  0.265779070000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.522851350000000,  0.696842690000000,  0.265779070000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.173991340000000,  0.477148650000000,  0.265779070000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.826008660000000,  0.303157310000000,  0.234220930000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.696842690000000,  0.522851350000000,  0.234220930000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.477148650000000,  0.173991340000000,  0.234220930000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.030176030000000,  0.840658010000000,  0.400887600000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 14    coordinates: [  0.810481980000000,  0.969823970000000,  0.400887600000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 15    coordinates: [  0.159341990000000,  0.189518020000000,  0.400887600000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 16    coordinates: [  0.507324670000000,  0.363509360000000,  0.432445730000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 17    coordinates: [  0.856184690000000,  0.492675330000000,  0.432445730000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 18    coordinates: [  0.636490640000000,  0.143815310000000,  0.432445730000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 19    coordinates: [  0.969823970000000,  0.159341990000000,  0.599112400000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 20    coordinates: [  0.189518020000000,  0.030176030000000,  0.599112400000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 21    coordinates: [  0.840658010000000,  0.810481980000000,  0.599112400000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 22    coordinates: [  0.492675330000000,  0.636490640000000,  0.567554270000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 23    coordinates: [  0.363509360000000,  0.856184690000000,  0.567554270000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 24    coordinates: [  0.143815310000000,  0.507324670000000,  0.567554270000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 25    coordinates: [  0.696842690000000,  0.173991340000000,  0.734220930000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 26    coordinates: [  0.477148650000000,  0.303157310000000,  0.734220930000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 27    coordinates: [  0.826008660000000,  0.522851350000000,  0.734220930000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 28    coordinates: [  0.173991340000000,  0.696842690000000,  0.765779070000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 29    coordinates: [  0.522851350000000,  0.826008660000000,  0.765779070000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 30    coordinates: [  0.303157310000000,  0.477148650000000,  0.765779070000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 31    coordinates: [  0.636490640000000,  0.492675330000000,  0.932445730000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 32    coordinates: [  0.856184690000000,  0.363509360000000,  0.932445730000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 33    coordinates: [  0.507324670000000,  0.143815310000000,  0.932445730000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 34    coordinates: [  0.159341990000000,  0.969823970000000,  0.900887600000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 35    coordinates: [  0.030176030000000,  0.189518020000000,  0.900887600000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 36    coordinates: [  0.810481980000000,  0.840658010000000,  0.900887600000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Rb # 37    coordinates: [  0.288579060000000,  0.955245730000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.666666670000000,  0.711420940000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 39    coordinates: [  0.044754270000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.378087600000000,  0.378087600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.000000000000000,  0.621912400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.621912400000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 45    coordinates: [  0.955245730000000,  0.288579060000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 46    coordinates: [  0.333333330000000,  0.044754270000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 47    coordinates: [  0.711420940000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 48    coordinates: [  0.044754270000000,  0.711420940000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 49    coordinates: [  0.666666670000000,  0.955245730000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 50    coordinates: [  0.288579060000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 53    coordinates: [  0.621912400000000,  0.621912400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 54    coordinates: [  0.000000000000000,  0.378087600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 55    coordinates: [  0.378087600000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 56    coordinates: [  0.711420940000000,  0.044754270000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 57    coordinates: [  0.333333330000000,  0.288579060000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 58    coordinates: [  0.955245730000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 59    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 60    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Cd # 61    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 62  - symbol: Cd # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 112.411000    reduced_to: 62  - symbol: Cd # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 66    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 112.411000    reduced_to: 62supercell:  lattice:  - [    12.960246320000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.480123170000000,    11.223902550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.249494020000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.363509360000000,  0.507324670000000,  0.067554270000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.143815310000000,  0.636490640000000,  0.067554270000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.492675330000000,  0.856184690000000,  0.067554270000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.840658010000000,  0.030176030000000,  0.099112400000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.189518020000000,  0.159341990000000,  0.099112400000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.969823970000000,  0.810481980000000,  0.099112400000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.303157310000000,  0.826008660000000,  0.265779070000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.522851350000000,  0.696842690000000,  0.265779070000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.173991340000000,  0.477148650000000,  0.265779070000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.826008660000000,  0.303157310000000,  0.234220930000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.696842690000000,  0.522851350000000,  0.234220930000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.477148650000000,  0.173991340000000,  0.234220930000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.030176030000000,  0.840658010000000,  0.400887600000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 14    coordinates: [  0.810481980000000,  0.969823970000000,  0.400887600000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 15    coordinates: [  0.159341990000000,  0.189518020000000,  0.400887600000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 16    coordinates: [  0.507324670000000,  0.363509360000000,  0.432445730000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 17    coordinates: [  0.856184690000000,  0.492675330000000,  0.432445730000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 18    coordinates: [  0.636490640000000,  0.143815310000000,  0.432445730000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 19    coordinates: [  0.969823970000000,  0.159341990000000,  0.599112400000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 20    coordinates: [  0.189518020000000,  0.030176030000000,  0.599112400000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 21    coordinates: [  0.840658010000000,  0.810481980000000,  0.599112400000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 22    coordinates: [  0.492675330000000,  0.636490640000000,  0.567554270000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 23    coordinates: [  0.363509360000000,  0.856184690000000,  0.567554270000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 24    coordinates: [  0.143815310000000,  0.507324670000000,  0.567554270000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 25    coordinates: [  0.696842690000000,  0.173991340000000,  0.734220930000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 26    coordinates: [  0.477148650000000,  0.303157310000000,  0.734220930000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 27    coordinates: [  0.826008660000000,  0.522851350000000,  0.734220930000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 28    coordinates: [  0.173991340000000,  0.696842690000000,  0.765779070000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 29    coordinates: [  0.522851350000000,  0.826008660000000,  0.765779070000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 30    coordinates: [  0.303157310000000,  0.477148650000000,  0.765779070000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 31    coordinates: [  0.636490640000000,  0.492675330000000,  0.932445730000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 32    coordinates: [  0.856184690000000,  0.363509360000000,  0.932445730000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 33    coordinates: [  0.507324670000000,  0.143815310000000,  0.932445730000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 34    coordinates: [  0.159341990000000,  0.969823970000000,  0.900887600000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 35    coordinates: [  0.030176030000000,  0.189518020000000,  0.900887600000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 36    coordinates: [  0.810481980000000,  0.840658010000000,  0.900887600000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Rb # 37    coordinates: [  0.288579060000000,  0.955245730000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 38    coordinates: [  0.666666670000000,  0.711420940000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 39    coordinates: [  0.044754270000000,  0.333333330000000,  0.083333330000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 40    coordinates: [  0.378087600000000,  0.378087600000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 41    coordinates: [  0.000000000000000,  0.621912400000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 42    coordinates: [  0.621912400000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 45    coordinates: [  0.955245730000000,  0.288579060000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 46    coordinates: [  0.333333330000000,  0.044754270000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 38  - symbol: Rb # 47    coordinates: [  0.711420940000000,  0.666666670000000,  0.416666670000000 ]    mass: 85.467800    reduced_to: 39  - symbol: Rb # 48    coordinates: [  0.044754270000000,  0.711420940000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 40  - symbol: Rb # 49    coordinates: [  0.666666670000000,  0.955245730000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 41  - symbol: Rb # 50    coordinates: [  0.288579060000000,  0.333333330000000,  0.583333330000000 ]    mass: 85.467800    reduced_to: 42  - symbol: Rb # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 43  - symbol: Rb # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 44  - symbol: Rb # 53    coordinates: [  0.621912400000000,  0.621912400000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 37  - symbol: Rb # 54    coordinates: [  0.000000000000000,  0.378087600000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 38  - 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