# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/563f8457-2480-4531-81db-cc2cbe1b4a99/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 TlAgSe / Pnma (62) / materials id 29238](https://mdr.nims.go.jp/datasets/5ea8656d-79e0-47f4-8f81-98571e92bd4e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  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:  - [     8.116500090000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.609307299999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.452179370000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.177655480000000,  0.250000000000000,  0.597085850000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.822344520000000,  0.750000000000000,  0.402914150000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.677655480000000,  0.250000000000000,  0.902914150000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.322344520000000,  0.750000000000000,  0.097085850000000 ]    mass: 78.960000  - symbol: Ag # 5    coordinates: [  0.674798590000000,  0.750000000000000,  0.089997880000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.325201410000000,  0.250000000000000,  0.910002120000000 ]    mass: 107.868200  - symbol: Ag # 7    coordinates: [  0.174798590000000,  0.750000000000000,  0.410002120000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.825201410000000,  0.250000000000000,  0.589997880000000 ]    mass: 107.868200  - symbol: Tl # 9    coordinates: [  0.009055550000000,  0.250000000000000,  0.177430540000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.990944450000000,  0.750000000000000,  0.822569460000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.509055550000000,  0.250000000000000,  0.322569460000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.490944450000000,  0.750000000000000,  0.677430540000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.123205813948312,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.216952339020659,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.134188933243565 ] # c*unit_cell:  lattice:  - [     8.116500090000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.609307300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.452179370000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.177655480000000,  0.250000000000000,  0.597085850000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.822344520000000,  0.750000000000000,  0.402914150000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.677655480000000,  0.250000000000000,  0.902914150000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.322344520000000,  0.750000000000000,  0.097085850000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.674798590000000,  0.750000000000000,  0.089997880000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.325201410000000,  0.250000000000000,  0.910002120000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 7    coordinates: [  0.174798590000000,  0.750000000000000,  0.410002120000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.825201410000000,  0.250000000000000,  0.589997880000000 ]    mass: 107.868200    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.009055550000000,  0.250000000000000,  0.177430540000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.990944450000000,  0.750000000000000,  0.822569460000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.509055550000000,  0.250000000000000,  0.322569460000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.490944450000000,  0.750000000000000,  0.677430540000000 ]    mass: 204.383300    reduced_to: 12supercell:  lattice:  - [    16.233000180000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.827921900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.904358739999999 ] # c  points:  - symbol: Se # 1    coordinates: [  0.088827740000000,  0.083333333333333,  0.298542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.588827740000000,  0.083333333333333,  0.298542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.088827740000000,  0.416666666666667,  0.298542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.588827740000000,  0.416666666666667,  0.298542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.088827740000000,  0.750000000000000,  0.298542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 6    coordinates: [  0.588827740000000,  0.750000000000000,  0.298542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 7    coordinates: [  0.088827740000000,  0.083333333333333,  0.798542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 8    coordinates: [  0.588827740000000,  0.083333333333333,  0.798542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 9    coordinates: [  0.088827740000000,  0.416666666666667,  0.798542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 10    coordinates: [  0.588827740000000,  0.416666666666667,  0.798542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 11    coordinates: [  0.088827740000000,  0.750000000000000,  0.798542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 12    coordinates: [  0.588827740000000,  0.750000000000000,  0.798542925000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 13    coordinates: [  0.411172260000000,  0.250000000000000,  0.201457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.911172260000000,  0.250000000000000,  0.201457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.411172260000000,  0.583333333333333,  0.201457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 16    coordinates: [  0.911172260000000,  0.583333333333333,  0.201457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 17    coordinates: [  0.411172260000000,  0.916666666666667,  0.201457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 18    coordinates: [  0.911172260000000,  0.916666666666667,  0.201457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 19    coordinates: [  0.411172260000000,  0.250000000000000,  0.701457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 20    coordinates: [  0.911172260000000,  0.250000000000000,  0.701457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 21    coordinates: [  0.411172260000000,  0.583333333333333,  0.701457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 22    coordinates: [  0.911172260000000,  0.583333333333333,  0.701457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 23    coordinates: [  0.411172260000000,  0.916666666666667,  0.701457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 24    coordinates: [  0.911172260000000,  0.916666666666667,  0.701457075000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 25    coordinates: [  0.338827740000000,  0.083333333333333,  0.451457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.838827740000000,  0.083333333333333,  0.451457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.338827740000000,  0.416666666666667,  0.451457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.838827740000000,  0.416666666666667,  0.451457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 29    coordinates: [  0.338827740000000,  0.750000000000000,  0.451457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 30    coordinates: [  0.838827740000000,  0.750000000000000,  0.451457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 31    coordinates: [  0.338827740000000,  0.083333333333333,  0.951457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 32    coordinates: [  0.838827740000000,  0.083333333333333,  0.951457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 33    coordinates: [  0.338827740000000,  0.416666666666667,  0.951457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 34    coordinates: [  0.838827740000000,  0.416666666666667,  0.951457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 35    coordinates: [  0.338827740000000,  0.750000000000000,  0.951457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 36    coordinates: [  0.838827740000000,  0.750000000000000,  0.951457075000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 37    coordinates: [  0.161172260000000,  0.250000000000000,  0.048542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.661172260000000,  0.250000000000000,  0.048542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.161172260000000,  0.583333333333333,  0.048542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.661172260000000,  0.583333333333333,  0.048542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.161172260000000,  0.916666666666667,  0.048542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.661172260000000,  0.916666666666667,  0.048542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.161172260000000,  0.250000000000000,  0.548542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 44    coordinates: [  0.661172260000000,  0.250000000000000,  0.548542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 45    coordinates: [  0.161172260000000,  0.583333333333333,  0.548542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 46    coordinates: [  0.661172260000000,  0.583333333333333,  0.548542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 47    coordinates: [  0.161172260000000,  0.916666666666667,  0.548542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 48    coordinates: [  0.661172260000000,  0.916666666666667,  0.548542925000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Ag # 49    coordinates: [  0.337399295000000,  0.250000000000000,  0.044998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.837399295000000,  0.250000000000000,  0.044998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 51    coordinates: [  0.337399295000000,  0.583333333333333,  0.044998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 52    coordinates: [  0.837399295000000,  0.583333333333333,  0.044998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 53    coordinates: [  0.337399295000000,  0.916666666666667,  0.044998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 54    coordinates: [  0.837399295000000,  0.916666666666667,  0.044998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 55    coordinates: [  0.337399295000000,  0.250000000000000,  0.544998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 56    coordinates: [  0.837399295000000,  0.250000000000000,  0.544998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 57    coordinates: [  0.337399295000000,  0.583333333333333,  0.544998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 58    coordinates: [  0.837399295000000,  0.583333333333333,  0.544998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 59    coordinates: [  0.337399295000000,  0.916666666666667,  0.544998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 60    coordinates: [  0.837399295000000,  0.916666666666667,  0.544998940000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 61    coordinates: [  0.162600705000000,  0.083333333333333,  0.455001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 62    coordinates: [  0.662600705000000,  0.083333333333333,  0.455001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 63    coordinates: [  0.162600705000000,  0.416666666666667,  0.455001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 64    coordinates: [  0.662600705000000,  0.416666666666667,  0.455001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 65    coordinates: [  0.162600705000000,  0.750000000000000,  0.455001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 66    coordinates: [  0.662600705000000,  0.750000000000000,  0.455001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 67    coordinates: [  0.162600705000000,  0.083333333333333,  0.955001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 68    coordinates: [  0.662600705000000,  0.083333333333333,  0.955001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 69    coordinates: [  0.162600705000000,  0.416666666666667,  0.955001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 70    coordinates: [  0.662600705000000,  0.416666666666667,  0.955001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 71    coordinates: [  0.162600705000000,  0.750000000000000,  0.955001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 72    coordinates: [  0.662600705000000,  0.750000000000000,  0.955001060000000 ]    mass: 107.868200    reduced_to: 61  - symbol: Ag # 73    coordinates: [  0.087399295000000,  0.250000000000000,  0.205001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 74    coordinates: [  0.587399295000000,  0.250000000000000,  0.205001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 75    coordinates: [  0.087399295000000,  0.583333333333333,  0.205001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 76    coordinates: [  0.587399295000000,  0.583333333333333,  0.205001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 77    coordinates: [  0.087399295000000,  0.916666666666667,  0.205001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 78    coordinates: [  0.587399295000000,  0.916666666666667,  0.205001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 79    coordinates: [  0.087399295000000,  0.250000000000000,  0.705001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 80    coordinates: [  0.587399295000000,  0.250000000000000,  0.705001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 81    coordinates: [  0.087399295000000,  0.583333333333333,  0.705001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 82    coordinates: [  0.587399295000000,  0.583333333333333,  0.705001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 83    coordinates: [  0.087399295000000,  0.916666666666667,  0.705001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 84    coordinates: [  0.587399295000000,  0.916666666666667,  0.705001060000000 ]    mass: 107.868200    reduced_to: 73  - symbol: Ag # 85    coordinates: [  0.412600705000000,  0.083333333333333,  0.294998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 86    coordinates: [  0.912600705000000,  0.083333333333333,  0.294998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 87    coordinates: [  0.412600705000000,  0.416666666666667,  0.294998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 88    coordinates: [  0.912600705000000,  0.416666666666667,  0.294998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 89    coordinates: [  0.412600705000000,  0.750000000000000,  0.294998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 90    coordinates: [  0.912600705000000,  0.750000000000000,  0.294998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 91    coordinates: [  0.412600705000000,  0.083333333333333,  0.794998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 92    coordinates: [  0.912600705000000,  0.083333333333333,  0.794998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 93    coordinates: [  0.412600705000000,  0.416666666666667,  0.794998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 94    coordinates: [  0.912600705000000,  0.416666666666667,  0.794998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 95    coordinates: [  0.412600705000000,  0.750000000000000,  0.794998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Ag # 96    coordinates: [  0.912600705000000,  0.750000000000000,  0.794998940000000 ]    mass: 107.868200    reduced_to: 85  - symbol: Tl # 97    coordinates: [  0.004527775000000,  0.083333333333333,  0.088715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 98    coordinates: [  0.504527775000000,  0.083333333333333,  0.088715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 99    coordinates: [  0.004527775000000,  0.416666666666667,  0.088715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 100    coordinates: [  0.504527775000000,  0.416666666666667,  0.088715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 101    coordinates: [  0.004527775000000,  0.750000000000000,  0.088715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 102    coordinates: [  0.504527775000000,  0.750000000000000,  0.088715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 103    coordinates: [  0.004527775000000,  0.083333333333333,  0.588715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 104    coordinates: [  0.504527775000000,  0.083333333333333,  0.588715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 105    coordinates: [  0.004527775000000,  0.416666666666667,  0.588715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 106    coordinates: [  0.504527775000000,  0.416666666666667,  0.588715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 107    coordinates: [  0.004527775000000,  0.750000000000000,  0.588715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 108    coordinates: [  0.504527775000000,  0.750000000000000,  0.588715270000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 109    coordinates: [  0.495472225000000,  0.250000000000000,  0.411284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 110    coordinates: [  0.995472225000000,  0.250000000000000,  0.411284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 111    coordinates: [  0.495472225000000,  0.583333333333333,  0.411284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 112    coordinates: [  0.995472225000000,  0.583333333333333,  0.411284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 113    coordinates: [  0.495472225000000,  0.916666666666667,  0.411284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 114    coordinates: [  0.995472225000000,  0.916666666666667,  0.411284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 115    coordinates: [  0.495472225000000,  0.250000000000000,  0.911284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 116    coordinates: [  0.995472225000000,  0.250000000000000,  0.911284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 117    coordinates: [  0.495472225000000,  0.583333333333333,  0.911284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 118    coordinates: [  0.995472225000000,  0.583333333333333,  0.911284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 119    coordinates: [  0.495472225000000,  0.916666666666667,  0.911284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 120    coordinates: [  0.995472225000000,  0.916666666666667,  0.911284730000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 121    coordinates: [  0.254527775000000,  0.083333333333333,  0.161284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 122    coordinates: [  0.754527775000000,  0.083333333333333,  0.161284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 123    coordinates: [  0.254527775000000,  0.416666666666667,  0.161284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 124    coordinates: [  0.754527775000000,  0.416666666666667,  0.161284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 125    coordinates: [  0.254527775000000,  0.750000000000000,  0.161284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 126    coordinates: [  0.754527775000000,  0.750000000000000,  0.161284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 127    coordinates: [  0.254527775000000,  0.083333333333333,  0.661284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 128    coordinates: [  0.754527775000000,  0.083333333333333,  0.661284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 129    coordinates: [  0.254527775000000,  0.416666666666667,  0.661284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 130    coordinates: [  0.754527775000000,  0.416666666666667,  0.661284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 131    coordinates: [  0.254527775000000,  0.750000000000000,  0.661284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 132    coordinates: [  0.754527775000000,  0.750000000000000,  0.661284730000000 ]    mass: 204.383300    reduced_to: 121  - symbol: Tl # 133    coordinates: [  0.245472225000000,  0.250000000000000,  0.338715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 134    coordinates: [  0.745472225000000,  0.250000000000000,  0.338715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 135    coordinates: [  0.245472225000000,  0.583333333333333,  0.338715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 136    coordinates: [  0.745472225000000,  0.583333333333333,  0.338715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 137    coordinates: [  0.245472225000000,  0.916666666666667,  0.338715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 138    coordinates: [  0.745472225000000,  0.916666666666667,  0.338715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 139    coordinates: [  0.245472225000000,  0.250000000000000,  0.838715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 140    coordinates: [  0.745472225000000,  0.250000000000000,  0.838715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 141    coordinates: [  0.245472225000000,  0.583333333333333,  0.838715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 142    coordinates: [  0.745472225000000,  0.583333333333333,  0.838715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 143    coordinates: [  0.245472225000000,  0.916666666666667,  0.838715270000000 ]    mass: 204.383300    reduced_to: 133  - symbol: Tl # 144    coordinates: [  0.745472225000000,  0.916666666666667,  0.838715270000000 ]    mass: 204.383300    reduced_to: 133born_effective_charge:- # 1 (Se)  - [ -3.509563960000000,  0.000000000000000, -0.014947950000000 ]  - [  0.000000000000000, -4.301447360000000,  0.000000000000000 ]  - [ -0.184776090000000,  0.000000000000000, -3.062901470000000 ]- # 2 (Se)  - [ -3.509563960000000,  0.000000000000000, -0.014947950000000 ]  - [  0.000000000000000, -4.301447360000000,  0.000000000000000 ]  - [ -0.184776090000000,  0.000000000000000, -3.062901470000000 ]- # 3 (Se)  - [ -3.509563960000000,  0.000000000000000,  0.014947950000000 ]  - [  0.000000000000000, -4.301447360000000,  0.000000000000000 ]  - [  0.184776090000000,  0.000000000000000, -3.062901470000000 ]- # 4 (Se)  - [ -3.509563960000000,  0.000000000000000,  0.014947950000000 ]  - [  0.000000000000000, -4.301447360000000,  0.000000000000000 ]  - [  0.184776090000000,  0.000000000000000, -3.062901470000000 ]- # 5 (Ag)  - [  0.918148110000000,  0.000000000000000,  0.510433090000000 ]  - [  0.000000000000000,  1.689365840000000,  0.000000000000000 ]  - [  0.356803470000000,  0.000000000000000,  0.982399210000000 ]- # 6 (Ag)  - [  0.918148110000000,  0.000000000000000,  0.510433090000000 ]  - [  0.000000000000000,  1.689365840000000,  0.000000000000000 ]  - [  0.356803470000000,  0.000000000000000,  0.982399210000000 ]- # 7 (Ag)  - [  0.918148110000000,  0.000000000000000, -0.510433090000000 ]  - [  0.000000000000000,  1.689365840000000,  0.000000000000000 ]  - [ -0.356803470000000,  0.000000000000000,  0.982399210000000 ]- # 8 (Ag)  - [  0.918148110000000,  0.000000000000000, -0.510433090000000 ]  - [  0.000000000000000,  1.689365840000000,  0.000000000000000 ]  - [ -0.356803470000000,  0.000000000000000,  0.982399210000000 ]- # 9 (Tl)  - [  2.591415840000000,  0.000000000000000, -0.013297040000000 ]  - [  0.000000000000000,  2.612081520000000,  0.000000000000000 ]  - [ -0.092996000000000,  0.000000000000000,  2.080502250000000 ]- # 10 (Tl)  - [  2.591415840000000,  0.000000000000000, -0.013297040000000 ]  - [  0.000000000000000,  2.612081520000000,  0.000000000000000 ]  - [ -0.092996000000000,  0.000000000000000,  2.080502250000000 ]- # 11 (Tl)  - [  2.591415840000000,  0.000000000000000,  0.013297040000000 ]  - [  0.000000000000000,  2.612081520000000,  0.000000000000000 ]  - [  0.092996000000000,  0.000000000000000,  2.080502250000000 ]- # 12 (Tl)  - [  2.591415840000000,  0.000000000000000,  0.013297040000000 ]  - [  0.000000000000000,  2.612081520000000,  0.000000000000000 ]  - [  0.092996000000000,  0.000000000000000,  2.080502250000000 ]dielectric_constant:  - [ 19.479245160000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 22.723534999999998,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 17.230906180000002 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0544355600000000,  0.0000000000000000,  0.0232985900000000 ]  - [  -0.0247048700000000,  0.0000000000000000,  0.0348152000000000 ]  - [  -0.0248547200000000, -0.0002293400000000,  0.0343902700000000 ]  - [  -0.0242188200000000,  0.0001088100000000,  0.0345397600000000 ]  - [  -0.0248547200000000,  0.0002293400000000,  0.0343902700000000 ]  - [  -0.0242188200000000, -0.0001088100000000,  0.0345397600000000 ]  - [  -0.0248406200000000,  0.0000000000000000,  0.0346926400000000 ]  - [  -0.0247170100000000,  0.0000000000000000,  0.0347372300000000 ]  - [  -0.0248887400000000,  0.0000297200000000,  0.0346863000000000 ]  - [  -0.0245819800000000,  0.0000623800000000,  0.0347222600000000 ]  - [  -0.0248887400000000, -0.0000297200000000,  0.0346863000000000 ]  - [  -0.0245819800000000, -0.0000623800000000,  0.0347222600000000 ]  - [   0.0252860200000000,  0.0005927800000000, -0.0347929500000000 ]  - [   0.0267788800000000, -0.0032728800000000, -0.0324162800000000 ]  - [   0.0247787000000000,  0.0000000000000000, -0.0346514100000000 ]  - 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[   0.0252286200000000,  0.0000073400000000, -0.0015794100000000 ]  - [   0.0255214200000000,  0.0000134500000000, -0.0013571400000000 ]  - [   0.0252286200000000, -0.0000073400000000, -0.0015794100000000 ]  - [  -0.0258359400000000, -0.0001304700000000,  0.0015299900000000 ]  - [  -0.0244088300000000, -0.0028234100000000, -0.0009121600000000 ]  - [  -0.0256788700000000,  0.0000000000000000,  0.0016303000000000 ]  - [  -0.0254814500000000,  0.0000000000000000,  0.0015344400000000 ]  - [  -0.0258359400000000,  0.0001304700000000,  0.0015299900000000 ]  - [  -0.0244088300000000,  0.0028234100000000, -0.0009121600000000 ]  - [  -0.0256913700000000, -0.0001060000000000,  0.0015666300000000 ]  - [  -0.0253162400000000,  0.0000549800000000,  0.0014538800000000 ]  - [  -0.0256021200000000,  0.0000000000000000,  0.0015759900000000 ]  - [  -0.0252056900000000,  0.0000000000000000,  0.0016312900000000 ]  - [  -0.0256913700000000,  0.0001060000000000,  0.0015666300000000 ]  - [  -0.0253162400000000, -0.0000549800000000,  0.0014538800000000 ]  - [   0.0280647400000000,  0.0000000000000000,  0.0005850800000000 ]  - [   0.0248124400000000,  0.0000000000000000,  0.0013692800000000 ]  - [   0.0255973500000000, -0.0002029900000000,  0.0016247200000000 ]  - [   0.0250350700000000,  0.0002512200000000,  0.0013543300000000 ]  - [   0.0255973500000000,  0.0002029900000000,  0.0016247200000000 ]  - [   0.0250350700000000, -0.0002512200000000,  0.0013543300000000 ]  - [   0.0254587400000000,  0.0000000000000000,  0.0013815800000000 ]  - [   0.0253672100000000,  0.0000000000000000,  0.0018594000000000 ]  - [   0.0256136600000000, -0.0000596600000000,  0.0013982600000000 ]  - [   0.0254207800000000,  0.0000315100000000,  0.0015595600000000 ]  - [   0.0256136600000000,  0.0000596600000000,  0.0013982600000000 ]  - [   0.0254207800000000, -0.0000315100000000,  0.0015595600000000 ]  - [  -0.0235001900000000,  0.0011461600000000, -0.0015989400000000 ]  - [  -0.0255820300000000,  0.0002519900000000, -0.0015609500000000 ]  - [  -0.0253635300000000,  0.0000000000000000, -0.0014789000000000 ]  - [  -0.0255670900000000,  0.0000000000000000, -0.0015015600000000 ]  - [  -0.0235001900000000, -0.0011461600000000, -0.0015989400000000 ]  - [  -0.0255820300000000, -0.0002519900000000, -0.0015609500000000 ]  - [  -0.0254333900000000, -0.0001847800000000, -0.0015274900000000 ]  - [  -0.0255212200000000,  0.0000459800000000, -0.0015796200000000 ]  - [  -0.0255343000000000,  0.0000000000000000, -0.0014682200000000 ]  - [  -0.0255737900000000,  0.0000000000000000, -0.0016098600000000 ]  - [  -0.0254333900000000,  0.0001847800000000, -0.0015274900000000 ]  - [  -0.0255212200000000, -0.0000459800000000, -0.0015796200000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0055048100000000,  0.0000000000000000,  0.0456015000000000 ]  - [  -0.0247467200000000,  0.0000000000000000,  0.0344945000000000 ]  - [  -0.0245939800000000,  0.0002268700000000,  0.0349176300000000 ]  - [  -0.0252317000000000, -0.0001087600000000,  0.0347676800000000 ]  - 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