# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7d9fe6ed-6ba1-4ea6-80ae-e7c4ae3b9931/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 Tl2Te3 / C2/c (15) / materials id 29711](https://mdr.nims.go.jp/datasets/a450e395-08fe-489c-80e7-6b4ac68c856f)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.490003005000000,    -3.206624405000000,    -0.015715145000000 ] # a  - [     6.490003005000000,     3.206624405000000,    -0.015715145000000 ] # b  - [    -2.140587030000000,     0.000000000000000,     7.620743980000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.319145280000000,  0.040034720000000,  0.081568180000000 ]    mass: 127.600000  - symbol: Te # 2    coordinates: [  0.959965280000000,  0.680854720000000,  0.418431820000000 ]    mass: 127.600000  - symbol: Te # 3    coordinates: [  0.680854720000000,  0.959965280000000,  0.918431820000000 ]    mass: 127.600000  - symbol: Te # 4    coordinates: [  0.040034720000000,  0.319145280000000,  0.581568180000000 ]    mass: 127.600000  - symbol: Te # 5    coordinates: [  0.866420530000000,  0.133579470000000,  0.250000000000000 ]    mass: 127.600000  - symbol: Te # 6    coordinates: [  0.133579470000000,  0.866420530000000,  0.750000000000000 ]    mass: 127.600000  - symbol: Tl # 7    coordinates: [  0.541922780000000,  0.246860200000000,  0.555648650000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.753139800000000,  0.458077220000000,  0.944351350000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.458077220000000,  0.753139800000000,  0.444351350000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.246860200000000,  0.541922780000000,  0.055648650000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.077094002799952,    -0.155927210938819,     0.021654896545201 ] # a*  - [     0.077094002799952,     0.155927210938819,     0.021654896545201 ] # b*  - [     0.000317959358249,     0.000000000000000,     0.131310095484711 ] # c*unit_cell:  lattice:  - [    12.980006010000000,     0.000000000000000,    -0.031430290000000 ] # a  - [     0.000000000000000,     6.413248810000000,     0.000000000000000 ] # b  - [    -2.140587030000000,     0.000000000000000,     7.620743980000000 ] # c  points:  - symbol: Te # 1    coordinates: [  0.179590000000000,  0.860444720000000,  0.081568180000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.320410000000000,  0.360444720000000,  0.418431820000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 3    coordinates: [  0.320410000000000,  0.639555280000000,  0.918431820000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 4    coordinates: [  0.179590000000000,  0.139555280000000,  0.581568180000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 5    coordinates: [  0.000000000000000,  0.133579470000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 6    coordinates: [  0.000000000000000,  0.866420530000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Te # 7    coordinates: [  0.679590000000000,  0.360444720000000,  0.081568180000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 8    coordinates: [  0.820410000000000,  0.860444720000000,  0.418431820000000 ]    mass: 127.600000    reduced_to: 2  - symbol: Te # 9    coordinates: [  0.820410000000000,  0.139555280000000,  0.918431820000000 ]    mass: 127.600000    reduced_to: 3  - symbol: Te # 10    coordinates: [  0.679590000000000,  0.639555280000000,  0.581568180000000 ]    mass: 127.600000    reduced_to: 4  - symbol: Te # 11    coordinates: [  0.500000000000000,  0.633579470000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 5  - symbol: Te # 12    coordinates: [  0.500000000000000,  0.366420530000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 6  - symbol: Tl # 13    coordinates: [  0.394391490000000,  0.852468710000000,  0.555648650000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.105608510000000,  0.352468710000000,  0.944351350000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.105608510000000,  0.647531290000000,  0.444351350000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.394391490000000,  0.147531290000000,  0.055648650000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.894391490000000,  0.352468710000000,  0.555648650000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 18    coordinates: [  0.605608510000000,  0.852468710000000,  0.944351350000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 19    coordinates: [  0.605608510000000,  0.147531290000000,  0.444351350000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 20    coordinates: [  0.894391490000000,  0.647531290000000,  0.055648650000000 ]    mass: 204.383300    reduced_to: 16supercell:  lattice:  - [    12.980006010000000,     0.000000000000000,    -0.031430290000000 ] # a  - [     0.000000000000000,    19.239746430000000,     0.000000000000000 ] # b  - [    -4.281174060000000,     0.000000000000000,    15.241487960000001 ] # c  points:  - symbol: Te # 1    coordinates: [  0.179590000000000,  0.286814906666667,  0.040784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 2    coordinates: [  0.179590000000000,  0.620148240000000,  0.040784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 3    coordinates: [  0.179590000000000,  0.953481573333333,  0.040784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 4    coordinates: [  0.179590000000000,  0.286814906666667,  0.540784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 5    coordinates: [  0.179590000000000,  0.620148240000000,  0.540784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 6    coordinates: [  0.179590000000000,  0.953481573333333,  0.540784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 7    coordinates: [  0.320410000000000,  0.120148240000000,  0.209215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 8    coordinates: [  0.320410000000000,  0.453481573333333,  0.209215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 9    coordinates: [  0.320410000000000,  0.786814906666667,  0.209215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 10    coordinates: [  0.320410000000000,  0.120148240000000,  0.709215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 11    coordinates: [  0.320410000000000,  0.453481573333333,  0.709215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 12    coordinates: [  0.320410000000000,  0.786814906666667,  0.709215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 13    coordinates: [  0.320410000000000,  0.213185093333333,  0.459215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.320410000000000,  0.546518426666667,  0.459215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 15    coordinates: [  0.320410000000000,  0.879851760000000,  0.459215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 16    coordinates: [  0.320410000000000,  0.213185093333333,  0.959215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 17    coordinates: [  0.320410000000000,  0.546518426666667,  0.959215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 18    coordinates: [  0.320410000000000,  0.879851760000000,  0.959215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 19    coordinates: [  0.179590000000000,  0.046518426666667,  0.290784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.179590000000000,  0.379851760000000,  0.290784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 21    coordinates: [  0.179590000000000,  0.713185093333333,  0.290784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 22    coordinates: [  0.179590000000000,  0.046518426666667,  0.790784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 23    coordinates: [  0.179590000000000,  0.379851760000000,  0.790784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 24    coordinates: [  0.179590000000000,  0.713185093333333,  0.790784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 25    coordinates: [  0.000000000000000,  0.044526490000000,  0.125000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.000000000000000,  0.377859823333333,  0.125000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 27    coordinates: [  0.000000000000000,  0.711193156666667,  0.125000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 28    coordinates: [  0.000000000000000,  0.044526490000000,  0.625000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 29    coordinates: [  0.000000000000000,  0.377859823333333,  0.625000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 30    coordinates: [  0.000000000000000,  0.711193156666667,  0.625000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 31    coordinates: [  0.000000000000000,  0.288806843333333,  0.375000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.000000000000000,  0.622140176666667,  0.375000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 33    coordinates: [  0.000000000000000,  0.955473510000000,  0.375000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 34    coordinates: [  0.000000000000000,  0.288806843333333,  0.875000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 35    coordinates: [  0.000000000000000,  0.622140176666667,  0.875000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 36    coordinates: [  0.000000000000000,  0.955473510000000,  0.875000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 37    coordinates: [  0.679590000000000,  0.120148240000000,  0.040784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 38    coordinates: [  0.679590000000000,  0.453481573333333,  0.040784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 39    coordinates: [  0.679590000000000,  0.786814906666667,  0.040784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 40    coordinates: [  0.679590000000000,  0.120148240000000,  0.540784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 41    coordinates: [  0.679590000000000,  0.453481573333333,  0.540784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 42    coordinates: [  0.679590000000000,  0.786814906666667,  0.540784090000000 ]    mass: 127.600000    reduced_to: 1  - symbol: Te # 43    coordinates: [  0.820410000000000,  0.286814906666667,  0.209215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 44    coordinates: [  0.820410000000000,  0.620148240000000,  0.209215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 45    coordinates: [  0.820410000000000,  0.953481573333333,  0.209215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 46    coordinates: [  0.820410000000000,  0.286814906666667,  0.709215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 47    coordinates: [  0.820410000000000,  0.620148240000000,  0.709215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 48    coordinates: [  0.820410000000000,  0.953481573333333,  0.709215910000000 ]    mass: 127.600000    reduced_to: 7  - symbol: Te # 49    coordinates: [  0.820410000000000,  0.046518426666667,  0.459215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 50    coordinates: [  0.820410000000000,  0.379851760000000,  0.459215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 51    coordinates: [  0.820410000000000,  0.713185093333333,  0.459215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 52    coordinates: [  0.820410000000000,  0.046518426666667,  0.959215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 53    coordinates: [  0.820410000000000,  0.379851760000000,  0.959215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 54    coordinates: [  0.820410000000000,  0.713185093333333,  0.959215910000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 55    coordinates: [  0.679590000000000,  0.213185093333333,  0.290784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 56    coordinates: [  0.679590000000000,  0.546518426666667,  0.290784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 57    coordinates: [  0.679590000000000,  0.879851760000000,  0.290784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 58    coordinates: [  0.679590000000000,  0.213185093333333,  0.790784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 59    coordinates: [  0.679590000000000,  0.546518426666667,  0.790784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 60    coordinates: [  0.679590000000000,  0.879851760000000,  0.790784090000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 61    coordinates: [  0.500000000000000,  0.211193156666667,  0.125000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 62    coordinates: [  0.500000000000000,  0.544526490000000,  0.125000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 63    coordinates: [  0.500000000000000,  0.877859823333333,  0.125000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 64    coordinates: [  0.500000000000000,  0.211193156666667,  0.625000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 65    coordinates: [  0.500000000000000,  0.544526490000000,  0.625000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 66    coordinates: [  0.500000000000000,  0.877859823333333,  0.625000000000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 67    coordinates: [  0.500000000000000,  0.122140176666667,  0.375000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 68    coordinates: [  0.500000000000000,  0.455473510000000,  0.375000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 69    coordinates: [  0.500000000000000,  0.788806843333333,  0.375000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 70    coordinates: [  0.500000000000000,  0.122140176666667,  0.875000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 71    coordinates: [  0.500000000000000,  0.455473510000000,  0.875000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 72    coordinates: [  0.500000000000000,  0.788806843333333,  0.875000000000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Tl # 73    coordinates: [  0.394391490000000,  0.284156236666667,  0.277824325000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 74    coordinates: [  0.394391490000000,  0.617489570000000,  0.277824325000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 75    coordinates: [  0.394391490000000,  0.950822903333333,  0.277824325000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 76    coordinates: [  0.394391490000000,  0.284156236666667,  0.777824325000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 77    coordinates: [  0.394391490000000,  0.617489570000000,  0.777824325000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 78    coordinates: [  0.394391490000000,  0.950822903333333,  0.777824325000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 79    coordinates: [  0.105608510000000,  0.117489570000000,  0.472175675000000 ]    mass: 204.383300    reduced_to: 79  - symbol: Tl # 80    coordinates: [  0.105608510000000,  0.450822903333333,  0.472175675000000 ]    mass: 204.383300    reduced_to: 79  - symbol: Tl # 81    coordinates: [  0.105608510000000,  0.784156236666667,  0.472175675000000 ]    mass: 204.383300    reduced_to: 79  - symbol: Tl # 82    coordinates: [  0.105608510000000,  0.117489570000000,  0.972175675000000 ]    mass: 204.383300    reduced_to: 79  - symbol: Tl # 83    coordinates: [  0.105608510000000,  0.450822903333333,  0.972175675000000 ]    mass: 204.383300    reduced_to: 79  - symbol: Tl # 84    coordinates: [  0.105608510000000,  0.784156236666667,  0.972175675000000 ]    mass: 204.383300    reduced_to: 79  - symbol: Tl # 85    coordinates: [  0.105608510000000,  0.215843763333333,  0.222175675000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 86    coordinates: [  0.105608510000000,  0.549177096666667,  0.222175675000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 87    coordinates: [  0.105608510000000,  0.882510430000000,  0.222175675000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 88    coordinates: [  0.105608510000000,  0.215843763333333,  0.722175675000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 89    coordinates: [  0.105608510000000,  0.549177096666667,  0.722175675000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 90    coordinates: [  0.105608510000000,  0.882510430000000,  0.722175675000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 91    coordinates: [  0.394391490000000,  0.049177096666667,  0.027824325000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 92    coordinates: [  0.394391490000000,  0.382510430000000,  0.027824325000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 93    coordinates: [  0.394391490000000,  0.715843763333333,  0.027824325000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 94    coordinates: [  0.394391490000000,  0.049177096666667,  0.527824325000000 ]    mass: 204.383300    reduced_to: 91  - symbol: Tl # 95    coordinates: [  0.394391490000000,  0.382510430000000,  0.527824325000000 ]    mass: 204.383300    reduced_to: 91  - 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