# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/841e6df2-e994-4243-946b-bab4b0fa4e59/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 TlCl / Cmcm (63) / materials id 571079](https://mdr.nims.go.jp/datasets/55aefde3-8319-405a-b449-2ec610683866)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [     2.082450830000000,    -5.905617845000000,     0.000000000000000 ] # a  - [     2.082450830000000,     5.905617845000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.657435749999999 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.611237970000000,  0.388762030000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.388762030000000,  0.611237970000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Cl # 3    coordinates: [  0.139651640000000,  0.860348360000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.860348360000000,  0.139651640000000,  0.250000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.240101707467446,    -0.084665146496624,     0.000000000000000 ] # a*  - [     0.240101707467446,     0.084665146496624,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.214710423004762 ] # c*unit_cell:  lattice:  - [     4.164901660000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.811235690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.657435750000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.000000000000000,  0.388762030000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.500000000000000,  0.111237970000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.500000000000000,  0.888762030000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 4    coordinates: [  0.000000000000000,  0.611237970000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Cl # 5    coordinates: [  0.500000000000000,  0.360348360000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.000000000000000,  0.139651640000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.000000000000000,  0.860348360000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.639651640000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 6supercell:  lattice:  - [    12.494704980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    23.622471380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.972307250000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.000000000000000,  0.194381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.333333333333333,  0.194381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 3    coordinates: [  0.666666666666667,  0.194381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 4    coordinates: [  0.000000000000000,  0.694381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.333333333333333,  0.694381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 6    coordinates: [  0.666666666666667,  0.694381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 7    coordinates: [  0.000000000000000,  0.194381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 8    coordinates: [  0.333333333333333,  0.194381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 9    coordinates: [  0.666666666666667,  0.194381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 10    coordinates: [  0.000000000000000,  0.694381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 11    coordinates: [  0.333333333333333,  0.694381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 12    coordinates: [  0.666666666666667,  0.694381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.194381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 14    coordinates: [  0.333333333333333,  0.194381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 15    coordinates: [  0.666666666666667,  0.194381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 16    coordinates: [  0.000000000000000,  0.694381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 17    coordinates: [  0.333333333333333,  0.694381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 18    coordinates: [  0.666666666666667,  0.694381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 19    coordinates: [  0.166666666666667,  0.055618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 20    coordinates: [  0.500000000000000,  0.055618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 21    coordinates: [  0.833333333333333,  0.055618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 22    coordinates: [  0.166666666666667,  0.555618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 23    coordinates: [  0.500000000000000,  0.555618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 24    coordinates: [  0.833333333333333,  0.555618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 25    coordinates: [  0.166666666666667,  0.055618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 26    coordinates: [  0.500000000000000,  0.055618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 27    coordinates: [  0.833333333333333,  0.055618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 28    coordinates: [  0.166666666666667,  0.555618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 29    coordinates: [  0.500000000000000,  0.555618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 30    coordinates: [  0.833333333333333,  0.555618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 31    coordinates: [  0.166666666666667,  0.055618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 32    coordinates: [  0.500000000000000,  0.055618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 33    coordinates: [  0.833333333333333,  0.055618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 34    coordinates: [  0.166666666666667,  0.555618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 35    coordinates: [  0.500000000000000,  0.555618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 36    coordinates: [  0.833333333333333,  0.555618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 37    coordinates: [  0.166666666666667,  0.444381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 38    coordinates: [  0.500000000000000,  0.444381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 39    coordinates: [  0.833333333333333,  0.444381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 40    coordinates: [  0.166666666666667,  0.944381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 41    coordinates: [  0.500000000000000,  0.944381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 42    coordinates: [  0.833333333333333,  0.944381015000000,  0.083333333333333 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 43    coordinates: [  0.166666666666667,  0.444381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 44    coordinates: [  0.500000000000000,  0.444381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 45    coordinates: [  0.833333333333333,  0.444381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 46    coordinates: [  0.166666666666667,  0.944381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 47    coordinates: [  0.500000000000000,  0.944381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 48    coordinates: [  0.833333333333333,  0.944381015000000,  0.416666666666667 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 49    coordinates: [  0.166666666666667,  0.444381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 50    coordinates: [  0.500000000000000,  0.444381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 51    coordinates: [  0.833333333333333,  0.444381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 52    coordinates: [  0.166666666666667,  0.944381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 53    coordinates: [  0.500000000000000,  0.944381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 54    coordinates: [  0.833333333333333,  0.944381015000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 55    coordinates: [  0.000000000000000,  0.305618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 56    coordinates: [  0.333333333333333,  0.305618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 57    coordinates: [  0.666666666666667,  0.305618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 58    coordinates: [  0.000000000000000,  0.805618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 59    coordinates: [  0.333333333333333,  0.805618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 60    coordinates: [  0.666666666666667,  0.805618985000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 61    coordinates: [  0.000000000000000,  0.305618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 62    coordinates: [  0.333333333333333,  0.305618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 63    coordinates: [  0.666666666666667,  0.305618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 64    coordinates: [  0.000000000000000,  0.805618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 65    coordinates: [  0.333333333333333,  0.805618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 66    coordinates: [  0.666666666666667,  0.805618985000000,  0.583333333333333 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 67    coordinates: [  0.000000000000000,  0.305618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 68    coordinates: [  0.333333333333333,  0.305618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 69    coordinates: [  0.666666666666667,  0.305618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 70    coordinates: [  0.000000000000000,  0.805618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 71    coordinates: [  0.333333333333333,  0.805618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 72    coordinates: [  0.666666666666667,  0.805618985000000,  0.916666666666667 ]    mass: 204.383300    reduced_to: 19  - symbol: Cl # 73    coordinates: [  0.166666666666667,  0.180174180000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.500000000000000,  0.180174180000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.833333333333333,  0.180174180000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.166666666666667,  0.680174180000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.500000000000000,  0.680174180000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 78    coordinates: [  0.833333333333333,  0.680174180000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 79    coordinates: [  0.166666666666667,  0.180174180000000,  0.583333333333333 ]    mass: 35.453000    reduced_to: 73  - 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