# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b3d52f01-859d-4740-a762-457dd3304c1f/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 Tl(BH)6 / Fm-3 (202) / materials id 23691](https://mdr.nims.go.jp/datasets/e5656974-f960-4724-9127-03e90e3e5c15)

## 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-3"  number: 202  Hall_symbol: "-F 2 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,     5.248501850000000,     5.248501850000000 ] # a  - [     5.248501850000000,     0.000000000000000,     5.248501850000000 ] # b  - [     5.248501850000000,     5.248501850000000,     0.000000000000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.593019530000000,  0.120818310000000,  0.879181690000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.120818310000000,  0.593019530000000,  0.406980470000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.406980470000000,  0.593019530000000,  0.879181690000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.120818310000000,  0.406980470000000,  0.879181690000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.593019530000000,  0.406980470000000,  0.120818310000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.120818310000000,  0.879181690000000,  0.593019530000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.406980470000000,  0.120818310000000,  0.593019530000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.879181690000000,  0.593019530000000,  0.120818310000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.879181690000000,  0.120818310000000,  0.406980470000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.879181690000000,  0.406980470000000,  0.593019530000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.406980470000000,  0.879181690000000,  0.120818310000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.593019530000000,  0.879181690000000,  0.406980470000000 ]    mass: 1.007940  - symbol: B  # 13    coordinates: [  0.279130960000000,  0.552935120000000,  0.447064880000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.552935120000000,  0.279130960000000,  0.720869040000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.447064880000000,  0.552935120000000,  0.720869040000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.279130960000000,  0.447064880000000,  0.720869040000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.552935120000000,  0.447064880000000,  0.279130960000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.279130960000000,  0.720869040000000,  0.552935120000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.447064880000000,  0.279130960000000,  0.552935120000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.720869040000000,  0.552935120000000,  0.279130960000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.720869040000000,  0.279130960000000,  0.447064880000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.720869040000000,  0.447064880000000,  0.552935120000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.447064880000000,  0.720869040000000,  0.279130960000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.552935120000000,  0.720869040000000,  0.447064880000000 ]    mass: 10.811000  - symbol: Tl # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [    -0.095265280319945,     0.095265280319945,     0.095265280319945 ] # a*  - [     0.095265280319945,    -0.095265280319945,     0.095265280319945 ] # b*  - [     0.095265280319945,     0.095265280319945,    -0.095265280319945 ] # c*unit_cell:  lattice:  - [    10.497003700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.497003700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.497003700000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.736100610000000,  0.856918920000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.763899390000000,  0.356918920000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.736100610000000,  0.643081080000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.143081080000000,  0.000000000000000,  0.263899390000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.263899390000000,  0.856918920000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.736100610000000,  0.856918920000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.856918920000000,  0.000000000000000,  0.263899390000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.856918920000000,  0.000000000000000,  0.736100610000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.263899390000000,  0.643081080000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.736100610000000,  0.143081080000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.763899390000000,  0.643081080000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.143081080000000,  0.000000000000000,  0.736100610000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.236100610000000,  0.356918920000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.263899390000000,  0.856918920000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.736100610000000,  0.143081080000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.143081080000000,  0.500000000000000,  0.763899390000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.263899390000000,  0.356918920000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.736100610000000,  0.356918920000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.856918920000000,  0.500000000000000,  0.763899390000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.856918920000000,  0.500000000000000,  0.236100610000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.263899390000000,  0.143081080000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.236100610000000,  0.643081080000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.263899390000000,  0.143081080000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.143081080000000,  0.500000000000000,  0.236100610000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.736100610000000,  0.356918920000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.763899390000000,  0.856918920000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 27    coordinates: [  0.236100610000000,  0.643081080000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 28    coordinates: [  0.643081080000000,  0.000000000000000,  0.763899390000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 29    coordinates: [  0.763899390000000,  0.856918920000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 30    coordinates: [  0.236100610000000,  0.856918920000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 31    coordinates: [  0.356918920000000,  0.000000000000000,  0.763899390000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 32    coordinates: [  0.356918920000000,  0.000000000000000,  0.236100610000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 33    coordinates: [  0.763899390000000,  0.643081080000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.500000000000000,  0.736100610000000,  0.643081080000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.763899390000000,  0.143081080000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.643081080000000,  0.000000000000000,  0.236100610000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 37    coordinates: [  0.500000000000000,  0.236100610000000,  0.856918920000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.263899390000000,  0.356918920000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 39    coordinates: [  0.236100610000000,  0.143081080000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 40    coordinates: [  0.643081080000000,  0.500000000000000,  0.263899390000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 41    coordinates: [  0.763899390000000,  0.356918920000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 42    coordinates: [  0.236100610000000,  0.356918920000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 43    coordinates: [  0.356918920000000,  0.500000000000000,  0.263899390000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 44    coordinates: [  0.356918920000000,  0.500000000000000,  0.736100610000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 45    coordinates: [  0.763899390000000,  0.143081080000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 46    coordinates: [  0.500000000000000,  0.236100610000000,  0.143081080000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.263899390000000,  0.643081080000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 48    coordinates: [  0.643081080000000,  0.500000000000000,  0.736100610000000 ]    mass: 1.007940    reduced_to: 12  - symbol: B  # 49    coordinates: [  0.000000000000000,  0.863097920000000,  0.416033040000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 50    coordinates: [  0.000000000000000,  0.636902080000000,  0.916033040000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 51    coordinates: [  0.636902080000000,  0.583966960000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 52    coordinates: [  0.083966960000000,  0.000000000000000,  0.363097920000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 53    coordinates: [  0.363097920000000,  0.916033040000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 54    coordinates: [  0.636902080000000,  0.916033040000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 55    coordinates: [  0.916033040000000,  0.000000000000000,  0.363097920000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 56    coordinates: [  0.916033040000000,  0.000000000000000,  0.636902080000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 57    coordinates: [  0.363097920000000,  0.583966960000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 58    coordinates: [  0.000000000000000,  0.636902080000000,  0.083966960000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 59    coordinates: [  0.000000000000000,  0.863097920000000,  0.583966960000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 60    coordinates: [  0.083966960000000,  0.000000000000000,  0.636902080000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 61    coordinates: [  0.000000000000000,  0.363097920000000,  0.916033040000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 62    coordinates: [  0.000000000000000,  0.136902080000000,  0.416033040000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 63    coordinates: [  0.636902080000000,  0.083966960000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 64    coordinates: [  0.083966960000000,  0.500000000000000,  0.863097920000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 65    coordinates: [  0.363097920000000,  0.416033040000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 66    coordinates: [  0.636902080000000,  0.416033040000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 67    coordinates: [  0.916033040000000,  0.500000000000000,  0.863097920000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 68    coordinates: [  0.916033040000000,  0.500000000000000,  0.136902080000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 69    coordinates: [  0.363097920000000,  0.083966960000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 70    coordinates: [  0.000000000000000,  0.136902080000000,  0.583966960000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 71    coordinates: [  0.000000000000000,  0.363097920000000,  0.083966960000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 72    coordinates: [  0.083966960000000,  0.500000000000000,  0.136902080000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 73    coordinates: [  0.500000000000000,  0.863097920000000,  0.916033040000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 74    coordinates: [  0.500000000000000,  0.636902080000000,  0.416033040000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 75    coordinates: [  0.136902080000000,  0.583966960000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 76    coordinates: [  0.583966960000000,  0.000000000000000,  0.863097920000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 77    coordinates: [  0.863097920000000,  0.916033040000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 78    coordinates: [  0.136902080000000,  0.916033040000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 79    coordinates: [  0.416033040000000,  0.000000000000000,  0.863097920000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 80    coordinates: [  0.416033040000000,  0.000000000000000,  0.136902080000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 81    coordinates: [  0.863097920000000,  0.583966960000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 82    coordinates: [  0.500000000000000,  0.636902080000000,  0.583966960000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 83    coordinates: [  0.500000000000000,  0.863097920000000,  0.083966960000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 84    coordinates: [  0.583966960000000,  0.000000000000000,  0.136902080000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 85    coordinates: [  0.500000000000000,  0.363097920000000,  0.416033040000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 86    coordinates: [  0.500000000000000,  0.136902080000000,  0.916033040000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 87    coordinates: [  0.136902080000000,  0.083966960000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 88    coordinates: [  0.583966960000000,  0.500000000000000,  0.363097920000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 89    coordinates: [  0.863097920000000,  0.416033040000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 90    coordinates: [  0.136902080000000,  0.416033040000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 91    coordinates: [  0.416033040000000,  0.500000000000000,  0.363097920000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 92    coordinates: [  0.416033040000000,  0.500000000000000,  0.636902080000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 93    coordinates: [  0.863097920000000,  0.083966960000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 94    coordinates: [  0.500000000000000,  0.136902080000000,  0.083966960000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 95    coordinates: [  0.500000000000000,  0.363097920000000,  0.583966960000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 96    coordinates: [  0.583966960000000,  0.500000000000000,  0.636902080000000 ]    mass: 10.811000    reduced_to: 60  - symbol: Tl # 97    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 98    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 98  - symbol: Tl # 99    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 100    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 98  - symbol: Tl # 101    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 102    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 98  - symbol: Tl # 103    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 104    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 98supercell:  lattice:  - [    10.497003700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.497003700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.497003700000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.736100610000000,  0.856918920000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.763899390000000,  0.356918920000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.736100610000000,  0.643081080000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.143081080000000,  0.000000000000000,  0.263899390000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.263899390000000,  0.856918920000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.736100610000000,  0.856918920000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.856918920000000,  0.000000000000000,  0.263899390000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.856918920000000,  0.000000000000000,  0.736100610000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.263899390000000,  0.643081080000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.736100610000000,  0.143081080000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.763899390000000,  0.643081080000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.143081080000000,  0.000000000000000,  0.736100610000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.236100610000000,  0.356918920000000 ]    mass: 1.007940    reduced_to: 1  - 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