# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d067e2fe-3f14-489c-bdf3-986dc1b97eda/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 TlBiTe2 / R-3m (166) / materials id 27438](https://mdr.nims.go.jp/datasets/b8f14676-fde8-4227-8c75-ac39e8a3226c)

## 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:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.248459553333336,     1.298148729999999,     7.687229256666658 ] # a  - [    -2.248459556666664,     1.298148729999999,     7.687229256666658 ] # b  - [     0.000000003333336,    -2.596297460000001,     7.687229256666658 ] # c  points:  - symbol: Te # 1    coordinates: [  0.243072450000000,  0.243072450000001,  0.243072450000000 ]    mass: 127.600000  - symbol: Te # 2    coordinates: [  0.756927560000000,  0.756927550000000,  0.756927560000000 ]    mass: 127.600000  - symbol: Tl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Bi # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.222374469172962,     0.128387959858260,     0.043361960753838 ] # a*  - [    -0.222374469172962,     0.128387959287256,     0.043361960753838 ] # b*  - [     0.000000000000000,    -0.256775919145515,     0.043361960753838 ] # c*unit_cell:  lattice:  - [     4.496919110000000,    -0.000000000000000,     0.000000000000000 ] # a  - [    -2.248459560000000,     3.894446190000000,    -0.000000000000000 ] # b  - [    -0.000000000000000,    -0.000000000000000,    23.061687769999999 ] # c  points:  - symbol: Te # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.090260890000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.423594220000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.756927550000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Tl # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Bi # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 208.980400    reduced_to: 10supercell:  lattice:  - [    13.490757330000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.745378680000000,    11.683338570000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.061687769999999 ] # c  points:  - symbol: Te # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.243072450000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.090260890000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.090260890000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.090260890000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.090260890000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.090260890000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.090260890000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.090260890000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.090260890000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.090260890000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.576405780000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.423594220000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.423594220000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.423594220000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.423594220000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.423594220000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.423594220000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.423594220000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.423594220000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.423594220000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.909739110000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.756927550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.756927550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.756927550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.756927550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.756927550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.756927550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.756927550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.756927550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.756927550000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Tl # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Bi # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 208.980400    reduced_to: 82  - symbol: Bi # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 208.980400    reduced_to: 82displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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