# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c177b266-632c-4703-9e3b-a7746ab2e8cc/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 TlAgTe / Pnma (62) / materials id 5874](https://mdr.nims.go.jp/datasets/3dfbb7db-d72f-4e7b-88e7-a5b9628632e1)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.478246250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.848490450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.777986530000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.169148590000000,  0.250000000000000,  0.589010190000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.830851410000000,  0.750000000000000,  0.410989810000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.330851410000000,  0.750000000000000,  0.089010190000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.669148590000000,  0.250000000000000,  0.910989810000000 ]    mass: 107.868200  - symbol: Te # 5    coordinates: [  0.181968220000000,  0.750000000000000,  0.404228970000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.681968220000000,  0.750000000000000,  0.095771030000000 ]    mass: 127.600000  - symbol: Te # 7    coordinates: [  0.818031780000000,  0.250000000000000,  0.595771030000000 ]    mass: 127.600000  - symbol: Te # 8    coordinates: [  0.318031780000000,  0.250000000000000,  0.904228970000000 ]    mass: 127.600000  - symbol: Tl # 9    coordinates: [  0.982294940000000,  0.250000000000000,  0.177264050000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.517705060000000,  0.750000000000000,  0.677264050000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.482294940000000,  0.250000000000000,  0.322735950000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.017705060000000,  0.750000000000000,  0.822735950000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.117948921334999,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.206249761717072,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.128567977862003 ] # c*unit_cell:  lattice:  - [     8.478246250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.848490450000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.777986530000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.169148590000000,  0.250000000000000,  0.589010190000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.830851410000000,  0.750000000000000,  0.410989810000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.330851410000000,  0.750000000000000,  0.089010190000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.669148590000000,  0.250000000000000,  0.910989810000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.181968220000000,  0.750000000000000,  0.404228970000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.681968220000000,  0.750000000000000,  0.095771030000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.818031780000000,  0.250000000000000,  0.595771030000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.318031780000000,  0.250000000000000,  0.904228970000000 ]    mass: 127.600000    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.982294940000000,  0.250000000000000,  0.177264050000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.517705060000000,  0.750000000000000,  0.677264050000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.482294940000000,  0.250000000000000,  0.322735950000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.017705060000000,  0.750000000000000,  0.822735950000000 ]    mass: 204.383300    reduced_to: 12supercell:  lattice:  - [    16.956492500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.545471350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.555973059999999 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.084574295000000,  0.083333333333333,  0.294505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.584574295000000,  0.083333333333333,  0.294505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.084574295000000,  0.416666666666667,  0.294505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.584574295000000,  0.416666666666667,  0.294505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.084574295000000,  0.750000000000000,  0.294505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.584574295000000,  0.750000000000000,  0.294505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 7    coordinates: [  0.084574295000000,  0.083333333333333,  0.794505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 8    coordinates: [  0.584574295000000,  0.083333333333333,  0.794505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 9    coordinates: [  0.084574295000000,  0.416666666666667,  0.794505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 10    coordinates: [  0.584574295000000,  0.416666666666667,  0.794505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 11    coordinates: [  0.084574295000000,  0.750000000000000,  0.794505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 12    coordinates: [  0.584574295000000,  0.750000000000000,  0.794505095000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 13    coordinates: [  0.415425705000000,  0.250000000000000,  0.205494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.915425705000000,  0.250000000000000,  0.205494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 15    coordinates: [  0.415425705000000,  0.583333333333333,  0.205494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 16    coordinates: [  0.915425705000000,  0.583333333333333,  0.205494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 17    coordinates: [  0.415425705000000,  0.916666666666667,  0.205494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 18    coordinates: [  0.915425705000000,  0.916666666666667,  0.205494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 19    coordinates: [  0.415425705000000,  0.250000000000000,  0.705494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 20    coordinates: [  0.915425705000000,  0.250000000000000,  0.705494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 21    coordinates: [  0.415425705000000,  0.583333333333333,  0.705494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 22    coordinates: [  0.915425705000000,  0.583333333333333,  0.705494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 23    coordinates: [  0.415425705000000,  0.916666666666667,  0.705494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 24    coordinates: [  0.915425705000000,  0.916666666666667,  0.705494905000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 25    coordinates: [  0.165425705000000,  0.250000000000000,  0.044505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.665425705000000,  0.250000000000000,  0.044505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 27    coordinates: [  0.165425705000000,  0.583333333333333,  0.044505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 28    coordinates: [  0.665425705000000,  0.583333333333333,  0.044505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 29    coordinates: [  0.165425705000000,  0.916666666666667,  0.044505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 30    coordinates: [  0.665425705000000,  0.916666666666667,  0.044505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 31    coordinates: [  0.165425705000000,  0.250000000000000,  0.544505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 32    coordinates: [  0.665425705000000,  0.250000000000000,  0.544505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 33    coordinates: [  0.165425705000000,  0.583333333333333,  0.544505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 34    coordinates: [  0.665425705000000,  0.583333333333333,  0.544505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 35    coordinates: [  0.165425705000000,  0.916666666666667,  0.544505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 36    coordinates: [  0.665425705000000,  0.916666666666667,  0.544505095000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 37    coordinates: [  0.334574295000000,  0.083333333333333,  0.455494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.834574295000000,  0.083333333333333,  0.455494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.334574295000000,  0.416666666666667,  0.455494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 40    coordinates: [  0.834574295000000,  0.416666666666667,  0.455494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 41    coordinates: [  0.334574295000000,  0.750000000000000,  0.455494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 42    coordinates: [  0.834574295000000,  0.750000000000000,  0.455494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 43    coordinates: [  0.334574295000000,  0.083333333333333,  0.955494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 44    coordinates: [  0.834574295000000,  0.083333333333333,  0.955494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 45    coordinates: [  0.334574295000000,  0.416666666666667,  0.955494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 46    coordinates: [  0.834574295000000,  0.416666666666667,  0.955494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 47    coordinates: [  0.334574295000000,  0.750000000000000,  0.955494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 48    coordinates: [  0.834574295000000,  0.750000000000000,  0.955494905000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Te # 49    coordinates: [  0.090984110000000,  0.250000000000000,  0.202114485000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 50    coordinates: [  0.590984110000000,  0.250000000000000,  0.202114485000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 51    coordinates: [  0.090984110000000,  0.583333333333333,  0.202114485000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 52    coordinates: [  0.590984110000000,  0.583333333333333,  0.202114485000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 53    coordinates: [  0.090984110000000,  0.916666666666667,  0.202114485000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 54    coordinates: [  0.590984110000000,  0.916666666666667,  0.202114485000000 ]    mass: 127.600000    reduced_to: 49  - symbol: Te # 55    coordinates: [  0.090984110000000,  0.250000000000000,  0.702114485000000 ]    mass: 127.600000    reduced_to: 49  - 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