# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/64223eb7-c33b-4705-83cb-d9510d9b22ca/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 TlCdCl3 / Pnma (62) / materials id 28218](https://mdr.nims.go.jp/datasets/2d13efd4-2d17-4631-957d-e13b76add92d)

## 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,   1 ]primitive_cell:  lattice:  - [     8.838842590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.929077820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.609030640000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.522501650000000,  0.250000000000000,  0.397156090000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.477498350000000,  0.750000000000000,  0.602843910000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.022501650000000,  0.250000000000000,  0.102843910000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.977498350000000,  0.750000000000000,  0.897156090000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.664631460000000,  0.250000000000000,  0.993732110000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.335368540000000,  0.750000000000000,  0.006267890000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.164631460000000,  0.250000000000000,  0.506267890000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.835368540000000,  0.750000000000000,  0.493732110000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.709990520000000,  0.750000000000000,  0.212918390000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.290009480000000,  0.250000000000000,  0.787081610000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.209990520000000,  0.750000000000000,  0.287081610000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.790009480000000,  0.250000000000000,  0.712918390000000 ]    mass: 35.453000  - symbol: Cd # 13    coordinates: [  0.669194390000000,  0.250000000000000,  0.555909070000000 ]    mass: 112.411000  - symbol: Cd # 14    coordinates: [  0.330805610000000,  0.750000000000000,  0.444090930000000 ]    mass: 112.411000  - symbol: Cd # 15    coordinates: [  0.169194390000000,  0.250000000000000,  0.944090930000000 ]    mass: 112.411000  - symbol: Cd # 16    coordinates: [  0.830805610000000,  0.750000000000000,  0.055909070000000 ]    mass: 112.411000  - symbol: Tl # 17    coordinates: [  0.933924040000000,  0.250000000000000,  0.322833920000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.066075960000000,  0.750000000000000,  0.677166080000000 ]    mass: 204.383300  - symbol: Tl # 19    coordinates: [  0.433924040000000,  0.250000000000000,  0.177166080000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.566075960000000,  0.750000000000000,  0.822833920000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.113136984827784,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.254512647957683,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.068450811326384 ] # c*unit_cell:  lattice:  - [     8.838842590000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.929077820000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.609030640000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.522501650000000,  0.250000000000000,  0.397156090000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.477498350000000,  0.750000000000000,  0.602843910000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.022501650000000,  0.250000000000000,  0.102843910000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.977498350000000,  0.750000000000000,  0.897156090000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.664631460000000,  0.250000000000000,  0.993732110000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.335368540000000,  0.750000000000000,  0.006267890000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.164631460000000,  0.250000000000000,  0.506267890000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.835368540000000,  0.750000000000000,  0.493732110000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.709990520000000,  0.750000000000000,  0.212918390000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.290009480000000,  0.250000000000000,  0.787081610000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.209990520000000,  0.750000000000000,  0.287081610000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.790009480000000,  0.250000000000000,  0.712918390000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cd # 13    coordinates: [  0.669194390000000,  0.250000000000000,  0.555909070000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.330805610000000,  0.750000000000000,  0.444090930000000 ]    mass: 112.411000    reduced_to: 14  - symbol: Cd # 15    coordinates: [  0.169194390000000,  0.250000000000000,  0.944090930000000 ]    mass: 112.411000    reduced_to: 15  - symbol: Cd # 16    coordinates: [  0.830805610000000,  0.750000000000000,  0.055909070000000 ]    mass: 112.411000    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.933924040000000,  0.250000000000000,  0.322833920000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.066075960000000,  0.750000000000000,  0.677166080000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.433924040000000,  0.250000000000000,  0.177166080000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 20    coordinates: [  0.566075960000000,  0.750000000000000,  0.822833920000000 ]    mass: 204.383300    reduced_to: 20supercell:  lattice:  - [    17.677685180000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.787233459999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.609030640000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.261250825000000,  0.083333333333333,  0.397156090000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.761250825000000,  0.083333333333333,  0.397156090000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.261250825000000,  0.416666666666667,  0.397156090000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.761250825000000,  0.416666666666667,  0.397156090000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.261250825000000,  0.750000000000000,  0.397156090000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.761250825000000,  0.750000000000000,  0.397156090000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.238749175000000,  0.250000000000000,  0.602843910000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.738749175000000,  0.250000000000000,  0.602843910000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 9    coordinates: [  0.238749175000000,  0.583333333333333,  0.602843910000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 10    coordinates: [  0.738749175000000,  0.583333333333333,  0.602843910000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 11    coordinates: [  0.238749175000000,  0.916666666666667,  0.602843910000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 12    coordinates: [  0.738749175000000,  0.916666666666667,  0.602843910000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 13    coordinates: [  0.011250825000000,  0.083333333333333,  0.102843910000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.511250825000000,  0.083333333333333,  0.102843910000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 15    coordinates: [  0.011250825000000,  0.416666666666667,  0.102843910000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 16    coordinates: [  0.511250825000000,  0.416666666666667,  0.102843910000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.011250825000000,  0.750000000000000,  0.102843910000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 18    coordinates: [  0.511250825000000,  0.750000000000000,  0.102843910000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 19    coordinates: [  0.488749175000000,  0.250000000000000,  0.897156090000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.988749175000000,  0.250000000000000,  0.897156090000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 21    coordinates: [  0.488749175000000,  0.583333333333333,  0.897156090000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 22    coordinates: [  0.988749175000000,  0.583333333333333,  0.897156090000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 23    coordinates: [  0.488749175000000,  0.916666666666667,  0.897156090000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 24    coordinates: [  0.988749175000000,  0.916666666666667,  0.897156090000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 25    coordinates: [  0.332315730000000,  0.083333333333333,  0.993732110000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.832315730000000,  0.083333333333333,  0.993732110000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 27    coordinates: [  0.332315730000000,  0.416666666666667,  0.993732110000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 28    coordinates: [  0.832315730000000,  0.416666666666667,  0.993732110000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 29    coordinates: [  0.332315730000000,  0.750000000000000,  0.993732110000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 30    coordinates: [  0.832315730000000,  0.750000000000000,  0.993732110000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 31    coordinates: [  0.167684270000000,  0.250000000000000,  0.006267890000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.667684270000000,  0.250000000000000,  0.006267890000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 33    coordinates: [  0.167684270000000,  0.583333333333333,  0.006267890000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 34    coordinates: [  0.667684270000000,  0.583333333333333,  0.006267890000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 35    coordinates: [  0.167684270000000,  0.916666666666667,  0.006267890000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 36    coordinates: [  0.667684270000000,  0.916666666666667,  0.006267890000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 37    coordinates: [  0.082315730000000,  0.083333333333333,  0.506267890000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.582315730000000,  0.083333333333333,  0.506267890000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 39    coordinates: [  0.082315730000000,  0.416666666666667,  0.506267890000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 40    coordinates: [  0.582315730000000,  0.416666666666667,  0.506267890000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.082315730000000,  0.750000000000000,  0.506267890000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.582315730000000,  0.750000000000000,  0.506267890000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 43    coordinates: [  0.417684270000000,  0.250000000000000,  0.493732110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 44    coordinates: [  0.917684270000000,  0.250000000000000,  0.493732110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 45    coordinates: [  0.417684270000000,  0.583333333333333,  0.493732110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 46    coordinates: [  0.917684270000000,  0.583333333333333,  0.493732110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 47    coordinates: [  0.417684270000000,  0.916666666666667,  0.493732110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 48    coordinates: [  0.917684270000000,  0.916666666666667,  0.493732110000000 ]    mass: 35.453000    reduced_to: 43  - symbol: Cl # 49    coordinates: [  0.354995260000000,  0.250000000000000,  0.212918390000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.854995260000000,  0.250000000000000,  0.212918390000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.354995260000000,  0.583333333333333,  0.212918390000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.854995260000000,  0.583333333333333,  0.212918390000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.354995260000000,  0.916666666666667,  0.212918390000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 54    coordinates: [  0.854995260000000,  0.916666666666667,  0.212918390000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 55    coordinates: [  0.145004740000000,  0.083333333333333,  0.787081610000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 56    coordinates: [  0.645004740000000,  0.083333333333333,  0.787081610000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 57    coordinates: [  0.145004740000000,  0.416666666666667,  0.787081610000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 58    coordinates: [  0.645004740000000,  0.416666666666667,  0.787081610000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 59    coordinates: [  0.145004740000000,  0.750000000000000,  0.787081610000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 60    coordinates: [  0.645004740000000,  0.750000000000000,  0.787081610000000 ]    mass: 35.453000    reduced_to: 55  - symbol: Cl # 61    coordinates: [  0.104995260000000,  0.250000000000000,  0.287081610000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.604995260000000,  0.250000000000000,  0.287081610000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 63    coordinates: [  0.104995260000000,  0.583333333333333,  0.287081610000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 64    coordinates: [  0.604995260000000,  0.583333333333333,  0.287081610000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 65    coordinates: [  0.104995260000000,  0.916666666666667,  0.287081610000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 66    coordinates: [  0.604995260000000,  0.916666666666667,  0.287081610000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 67    coordinates: [  0.395004740000000,  0.083333333333333,  0.712918390000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 68    coordinates: [  0.895004740000000,  0.083333333333333,  0.712918390000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 69    coordinates: [  0.395004740000000,  0.416666666666667,  0.712918390000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 70    coordinates: [  0.895004740000000,  0.416666666666667,  0.712918390000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 71    coordinates: [  0.395004740000000,  0.750000000000000,  0.712918390000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cl # 72    coordinates: [  0.895004740000000,  0.750000000000000,  0.712918390000000 ]    mass: 35.453000    reduced_to: 67  - symbol: Cd # 73    coordinates: [  0.334597195000000,  0.083333333333333,  0.555909070000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 74    coordinates: [  0.834597195000000,  0.083333333333333,  0.555909070000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 75    coordinates: [  0.334597195000000,  0.416666666666667,  0.555909070000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 76    coordinates: [  0.834597195000000,  0.416666666666667,  0.555909070000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 77    coordinates: [  0.334597195000000,  0.750000000000000,  0.555909070000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 78    coordinates: [  0.834597195000000,  0.750000000000000,  0.555909070000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 79    coordinates: [  0.165402805000000,  0.250000000000000,  0.444090930000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 80    coordinates: [  0.665402805000000,  0.250000000000000,  0.444090930000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 81    coordinates: [  0.165402805000000,  0.583333333333333,  0.444090930000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 82    coordinates: [  0.665402805000000,  0.583333333333333,  0.444090930000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 83    coordinates: [  0.165402805000000,  0.916666666666667,  0.444090930000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 84    coordinates: [  0.665402805000000,  0.916666666666667,  0.444090930000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 85    coordinates: [  0.084597195000000,  0.083333333333333,  0.944090930000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 86    coordinates: [  0.584597195000000,  0.083333333333333,  0.944090930000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 87    coordinates: [  0.084597195000000,  0.416666666666667,  0.944090930000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 88    coordinates: [  0.584597195000000,  0.416666666666667,  0.944090930000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 89    coordinates: [  0.084597195000000,  0.750000000000000,  0.944090930000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 90    coordinates: [  0.584597195000000,  0.750000000000000,  0.944090930000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 91    coordinates: [  0.415402805000000,  0.250000000000000,  0.055909070000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 92    coordinates: [  0.915402805000000,  0.250000000000000,  0.055909070000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 93    coordinates: [  0.415402805000000,  0.583333333333333,  0.055909070000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 94    coordinates: [  0.915402805000000,  0.583333333333333,  0.055909070000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 95    coordinates: [  0.415402805000000,  0.916666666666667,  0.055909070000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 96    coordinates: [  0.915402805000000,  0.916666666666667,  0.055909070000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Tl # 97    coordinates: [  0.466962020000000,  0.083333333333333,  0.322833920000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 98    coordinates: [  0.966962020000000,  0.083333333333333,  0.322833920000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 99    coordinates: [  0.466962020000000,  0.416666666666667,  0.322833920000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 100    coordinates: [  0.966962020000000,  0.416666666666667,  0.322833920000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 101    coordinates: [  0.466962020000000,  0.750000000000000,  0.322833920000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 102    coordinates: [  0.966962020000000,  0.750000000000000,  0.322833920000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 103    coordinates: [  0.033037980000000,  0.250000000000000,  0.677166080000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 104    coordinates: [  0.533037980000000,  0.250000000000000,  0.677166080000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 105    coordinates: [  0.033037980000000,  0.583333333333333,  0.677166080000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 106    coordinates: [  0.533037980000000,  0.583333333333333,  0.677166080000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 107    coordinates: [  0.033037980000000,  0.916666666666667,  0.677166080000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 108    coordinates: [  0.533037980000000,  0.916666666666667,  0.677166080000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 109    coordinates: [  0.216962020000000,  0.083333333333333,  0.177166080000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 110    coordinates: [  0.716962020000000,  0.083333333333333,  0.177166080000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 111    coordinates: [  0.216962020000000,  0.416666666666667,  0.177166080000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 112    coordinates: [  0.716962020000000,  0.416666666666667,  0.177166080000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 113    coordinates: [  0.216962020000000,  0.750000000000000,  0.177166080000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 114    coordinates: [  0.716962020000000,  0.750000000000000,  0.177166080000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 115    coordinates: [  0.283037980000000,  0.250000000000000,  0.822833920000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 116    coordinates: [  0.783037980000000,  0.250000000000000,  0.822833920000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 117    coordinates: [  0.283037980000000,  0.583333333333333,  0.822833920000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 118    coordinates: [  0.783037980000000,  0.583333333333333,  0.822833920000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 119    coordinates: [  0.283037980000000,  0.916666666666667,  0.822833920000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 120    coordinates: [  0.783037980000000,  0.916666666666667,  0.822833920000000 ]    mass: 204.383300    reduced_to: 115born_effective_charge:- # 1 (Cl)  - [ -1.345332630000000,  0.000000000000000, -0.244980400000000 ]  - [  0.000000000000000, -1.278318660000000,  0.000000000000000 ]  - [ -0.131991020000000,  0.000000000000000, -1.422152980000000 ]- # 2 (Cl)  - [ -1.345332630000000,  0.000000000000000, -0.244980400000000 ]  - [  0.000000000000000, -1.278318660000000,  0.000000000000000 ]  - [ -0.131991020000000,  0.000000000000000, -1.422152980000000 ]- # 3 (Cl)  - [ -1.345332630000000,  0.000000000000000,  0.244980400000000 ]  - [  0.000000000000000, -1.278318660000000,  0.000000000000000 ]  - [  0.131991020000000,  0.000000000000000, -1.422152980000000 ]- # 4 (Cl)  - [ -1.345332630000000,  0.000000000000000,  0.244980400000000 ]  - [  0.000000000000000, -1.278318660000000,  0.000000000000000 ]  - [  0.131991020000000,  0.000000000000000, -1.422152980000000 ]- # 5 (Cl)  - [ -1.262804980000000,  0.000000000000000, -0.253347690000000 ]  - [  0.000000000000000, -1.755883690000000,  0.000000000000000 ]  - [ -0.230985650000000,  0.000000000000000, -1.463534640000000 ]- # 6 (Cl)  - [ -1.262804980000000,  0.000000000000000, -0.253347690000000 ]  - [  0.000000000000000, -1.755883690000000,  0.000000000000000 ]  - [ -0.230985650000000,  0.000000000000000, -1.463534640000000 ]- # 7 (Cl)  - [ -1.262804980000000,  0.000000000000000,  0.253347690000000 ]  - [  0.000000000000000, -1.755883690000000,  0.000000000000000 ]  - [  0.230985650000000,  0.000000000000000, -1.463534640000000 ]- # 8 (Cl)  - [ -1.262804980000000,  0.000000000000000,  0.253347690000000 ]  - [  0.000000000000000, -1.755883690000000,  0.000000000000000 ]  - [  0.230985650000000,  0.000000000000000, -1.463534640000000 ]- # 9 (Cl)  - [ -1.848854440000000,  0.000000000000000, -0.264613050000000 ]  - [  0.000000000000000, -1.469362750000000,  0.000000000000000 ]  - [ -0.181624830000000,  0.000000000000000, -1.451940880000000 ]- # 10 (Cl)  - [ -1.848854440000000,  0.000000000000000, -0.264613050000000 ]  - [  0.000000000000000, -1.469362750000000,  0.000000000000000 ]  - [ -0.181624830000000,  0.000000000000000, -1.451940880000000 ]- # 11 (Cl)  - [ -1.848854440000000,  0.000000000000000,  0.264613050000000 ]  - [  0.000000000000000, -1.469362750000000,  0.000000000000000 ]  - [  0.181624830000000,  0.000000000000000, -1.451940880000000 ]- # 12 (Cl)  - [ -1.848854440000000,  0.000000000000000,  0.264613050000000 ]  - [  0.000000000000000, -1.469362750000000,  0.000000000000000 ]  - [  0.181624830000000,  0.000000000000000, -1.451940880000000 ]- # 13 (Cd)  - [  2.335209080000000,  0.000000000000000,  0.226511420000000 ]  - [  0.000000000000000,  2.717587170000000,  0.000000000000000 ]  - [  0.117268280000000,  0.000000000000000,  2.315650720000000 ]- # 14 (Cd)  - [  2.335209080000000,  0.000000000000000,  0.226511420000000 ]  - [  0.000000000000000,  2.717587170000000,  0.000000000000000 ]  - [  0.117268280000000,  0.000000000000000,  2.315650720000000 ]- # 15 (Cd)  - [  2.335209080000000,  0.000000000000000, -0.226511420000000 ]  - [  0.000000000000000,  2.717587170000000,  0.000000000000000 ]  - [ -0.117268280000000,  0.000000000000000,  2.315650720000000 ]- # 16 (Cd)  - [  2.335209080000000,  0.000000000000000, -0.226511420000000 ]  - [  0.000000000000000,  2.717587170000000,  0.000000000000000 ]  - [ -0.117268280000000,  0.000000000000000,  2.315650720000000 ]- # 17 (Tl)  - [  2.121782960000000,  0.000000000000000,  0.108183560000000 ]  - [  0.000000000000000,  1.785977930000000,  0.000000000000000 ]  - [  0.196518360000000,  0.000000000000000,  2.021977790000000 ]- # 18 (Tl)  - [  2.121782960000000,  0.000000000000000,  0.108183560000000 ]  - [  0.000000000000000,  1.785977930000000,  0.000000000000000 ]  - [  0.196518360000000,  0.000000000000000,  2.021977790000000 ]- # 19 (Tl)  - [  2.121782960000000,  0.000000000000000, -0.108183560000000 ]  - [  0.000000000000000,  1.785977930000000,  0.000000000000000 ]  - [ -0.196518360000000,  0.000000000000000,  2.021977790000000 ]- # 20 (Tl)  - [  2.121782960000000,  0.000000000000000, -0.108183560000000 ]  - [  0.000000000000000,  1.785977930000000,  0.000000000000000 ]  - [ -0.196518360000000,  0.000000000000000,  2.021977790000000 ]dielectric_constant:  - [  4.313216260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.401515250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.279038980000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0368370000000000,  0.0000000000000000,  0.0000396000000000 ]  - [   0.0002786400000000,  0.0000000000000000,  0.0005086600000000 ]  - [  -0.0010459800000000, -0.0005902900000000,  0.0002449000000000 ]  - [   0.0002379600000000, -0.0000153100000000,  0.0005220400000000 ]  - [  -0.0010459800000000,  0.0005902900000000,  0.0002449000000000 ]  - [   0.0002379600000000,  0.0000153100000000,  0.0005220400000000 ]  - [  -0.0025206500000000,  0.0007042700000000, -0.0016190500000000 ]  - [   0.0004012000000000,  0.0000078200000000, -0.0004172700000000 ]  - [  -0.0001490000000000,  0.0000000000000000, -0.0005487800000000 ]  - [   0.0003572900000000,  0.0000000000000000, -0.0003734400000000 ]  - [  -0.0025206500000000, -0.0007042700000000, -0.0016190500000000 ]  - [   0.0004012000000000, -0.0000078200000000, -0.0004172700000000 ]  - [   0.0000315300000000,  0.0000000000000000, -0.0002299900000000 ]  - [   0.0000309800000000,  0.0000000000000000, -0.0008166700000000 ]  - [   0.0000030100000000, -0.0001039300000000, -0.0003183900000000 ]  - [   0.0000027100000000,  0.0000952000000000, -0.0006109400000000 ]  - [   0.0000030100000000,  0.0001039300000000, -0.0003183900000000 ]  - [   0.0000027100000000, -0.0000952000000000, -0.0006109400000000 ]  - [   0.0000602200000000,  0.0000235800000000,  0.0005260500000000 ]  - [   0.0001378800000000, -0.0000275400000000,  0.0004210400000000 ]  - [   0.0000845700000000,  0.0000000000000000,  0.0004828500000000 ]  - [   0.0000779100000000,  0.0000000000000000,  0.0005227700000000 ]  - [   0.0000602200000000, -0.0000235800000000,  0.0005260500000000 ]  - [   0.0001378800000000,  0.0000275400000000,  0.0004210400000000 ]  - [   0.0001965800000000,  0.0000000000000000, -0.0002461900000000 ]  - [   0.0007890900000000,  0.0000000000000000, -0.0001809000000000 ]  - [   0.0004236400000000,  0.0000904600000000, -0.0003272500000000 ]  - [   0.0007612200000000, -0.0000108800000000, -0.0001912800000000 ]  - [   0.0004236400000000, -0.0000904600000000, -0.0003272500000000 ]  - [   0.0007612200000000,  0.0000108800000000, -0.0001912800000000 ]  - [  -0.0006231000000000, -0.0001930300000000,  0.0004209700000000 ]  - [  -0.0004698100000000,  0.0000187900000000,  0.0002597600000000 ]  - [  -0.0007111500000000,  0.0000000000000000,  0.0002792900000000 ]  - [  -0.0004864700000000,  0.0000000000000000,  0.0002512800000000 ]  - [  -0.0006231000000000,  0.0001930300000000,  0.0004209700000000 ]  - [  -0.0004698100000000, -0.0000187900000000,  0.0002597600000000 ]  - [   0.0089436200000000,  0.0000000000000000, -0.0052131900000000 ]  - [   0.0009922500000000,  0.0000000000000000,  0.0002871000000000 ]  - [   0.0002542900000000, -0.0000178200000000,  0.0002619800000000 ]  - [   0.0009769700000000,  0.0002059200000000,  0.0001832800000000 ]  - [   0.0002542900000000,  0.0000178200000000,  0.0002619800000000 ]  - [   0.0009769700000000, -0.0002059200000000,  0.0001832800000000 ]  - [   0.0028580800000000,  0.0044969200000000,  0.0009869300000000 ]  - [  -0.0001873900000000, -0.0002554200000000, -0.0004057900000000 ]  - [  -0.0007612300000000,  0.0000000000000000, -0.0002298800000000 ]  - [  -0.0004295400000000,  0.0000000000000000, -0.0004042900000000 ]  - [   0.0028580800000000, -0.0044969200000000,  0.0009869300000000 ]  - [  -0.0001873900000000,  0.0002554200000000, -0.0004057900000000 ]  - [   0.0004400000000000,  0.0004472900000000, -0.0019659800000000 ]  - [   0.0008459300000000, -0.0000978600000000, -0.0006420300000000 ]  - [  -0.0000348600000000,  0.0000000000000000, -0.0009599100000000 ]  - [   0.0008213900000000,  0.0000000000000000, -0.0006473600000000 ]  - [   0.0004400000000000, -0.0004472900000000, -0.0019659800000000 ]  - [   0.0008459300000000,  0.0000978600000000, -0.0006420300000000 ]  - [  -0.0007241600000000,  0.0000000000000000,  0.0007244800000000 ]  - [  -0.0001578600000000,  0.0000000000000000,  0.0009496800000000 ]  - [  -0.0008064300000000, -0.0000733700000000,  0.0007783000000000 ]  - [  -0.0002136300000000,  0.0000522500000000,  0.0009018800000000 ]  - [  -0.0008064300000000,  0.0000733700000000,  0.0007783000000000 ]  - [  -0.0002136300000000, -0.0000522500000000,  0.0009018800000000 ]  - [   0.0032970300000000, -0.0019728800000000,  0.0039600900000000 ]  - [   0.0010480600000000,  0.0002621500000000,  0.0006723700000000 ]  - [   0.0002103800000000,  0.0000000000000000,  0.0008112500000000 ]  - [   0.0008103600000000,  0.0000000000000000,  0.0006835000000000 ]  - [   0.0032970300000000,  0.0019728800000000,  0.0039600900000000 ]  - [   0.0010480600000000, -0.0002621500000000,  0.0006723700000000 ]  - [  -0.0008745400000000,  0.0000000000000000, -0.0009538900000000 ]  - [  -0.0002202200000000,  0.0000000000000000, -0.0009121300000000 ]  - [  -0.0006330600000000,  0.0000909600000000, -0.0004437000000000 ]  - [  -0.0001863800000000, -0.0000928100000000, -0.0008904600000000 ]  - [  -0.0006330600000000, -0.0000909600000000, -0.0004437000000000 ]  - [  -0.0001863800000000,  0.0000928100000000, -0.0008904600000000 ]  - [   0.0035196300000000,  0.0000000000000000,  0.0052594600000000 ]  - [  -0.0010255500000000,  0.0000000000000000,  0.0005025500000000 ]  - [   0.0007899200000000, -0.0009098000000000,  0.0000173300000000 ]  - [  -0.0008719500000000,  0.0001579700000000,  0.0004839800000000 ]  - [   0.0007899200000000,  0.0009098000000000,  0.0000173300000000 ]  - [  -0.0008719500000000, -0.0001579700000000,  0.0004839800000000 ]  - [   0.0092545200000000, -0.0071402500000000, -0.0029339100000000 ]  - [  -0.0002662800000000, -0.0000623500000000, -0.0004771500000000 ]  - [   0.0008819100000000,  0.0000000000000000, -0.0003371700000000 ]  - [  -0.0001624600000000,  0.0000000000000000, -0.0003768200000000 ]  - [   0.0092545200000000,  0.0071402500000000, -0.0029339100000000 ]  - [  -0.0002662800000000,  0.0000623500000000, -0.0004771500000000 ]  - [  -0.0002576500000000,  0.0000000000000000, -0.0006118600000000 ]  - [  -0.0005689200000000,  0.0000000000000000, -0.0003732900000000 ]  - [  -0.0002649700000000,  0.0001196700000000, -0.0005527500000000 ]  - [  -0.0005378700000000, -0.0000124200000000, -0.0003992700000000 ]  - [  -0.0002649700000000, -0.0001196700000000, -0.0005527500000000 ]  - [  -0.0005378700000000,  0.0000124200000000, -0.0003992700000000 ]  - [   0.0004792400000000,  0.0000133100000000,  0.0008640400000000 ]  - [   0.0000679400000000,  0.0000606200000000,  0.0003058600000000 ]  - [   0.0005358800000000,  0.0000000000000000,  0.0004822700000000 ]  - [   0.0001064600000000,  0.0000000000000000,  0.0003424900000000 ]  - [   0.0004792400000000, -0.0000133100000000,  0.0008640400000000 ]  - [   0.0000679400000000, -0.0000606200000000,  0.0003058600000000 ]  - [  -0.0011600600000000,  0.0000000000000000,  0.0013440100000000 ]  - [  -0.0008547900000000,  0.0000000000000000,  0.0000143800000000 ]  - [   0.0001398000000000, -0.0004336500000000,  0.0008589500000000 ]  - [  -0.0002356700000000,  0.0003657900000000,  0.0004571700000000 ]  - [   0.0001398000000000,  0.0004336500000000,  0.0008589500000000 ]  - [  -0.0002356700000000, -0.0003657900000000,  0.0004571700000000 ]  - [  -0.0002978100000000,  0.0005053900000000,  0.0002808500000000 ]  - [  -0.0006809500000000, -0.0000357700000000, -0.0009471400000000 ]  - [  -0.0001888100000000,  0.0000000000000000, -0.0003207300000000 ]  - [  -0.0003732600000000,  0.0000000000000000, -0.0005754200000000 ]  - [  -0.0002978100000000, -0.0005053900000000,  0.0002808500000000 ]  - [  -0.0006809500000000,  0.0000357700000000, -0.0009471400000000 ]  - [   0.0017777600000000,  0.0000000000000000,  0.0002884600000000 ]  - [  -0.0001915700000000,  0.0000000000000000, -0.0003269200000000 ]  - [   0.0010016800000000,  0.0001710800000000, -0.0005732600000000 ]  - [  -0.0001434600000000, -0.0000260200000000, -0.0003228500000000 ]  - [   0.0010016800000000, -0.0001710800000000, -0.0005732600000000 ]  - [  -0.0001434600000000,  0.0000260200000000, -0.0003228500000000 ]  - [   0.0001139800000000, -0.0000011300000000,  0.0002625700000000 ]  - [  -0.0005408400000000,  0.0000110900000000,  0.0004255800000000 ]  - [   0.0000961000000000,  0.0000000000000000,  0.0003210100000000 ]  - [  -0.0005113400000000,  0.0000000000000000,  0.0004288200000000 ]  - [   0.0001139800000000,  0.0000011300000000,  0.0002625700000000 ]  - [  -0.0005408400000000, -0.0000110900000000,  0.0004255800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0371300300000000,  0.0000000000000000,  0.0004096200000000 ]  - [  -0.0004441600000000,  0.0000000000000000,  0.0004243100000000 ]  - [   0.0008701500000000,  0.0005804200000000,  0.0006885100000000 ]  - [  -0.0004071800000000,  0.0000190700000000,  0.0004110000000000 ]  - [   0.0008701500000000, -0.0005804200000000,  0.0006885100000000 ]  - [  -0.0004071800000000, -0.0000190700000000,  0.0004110000000000 ]  - [   0.0026890200000000, -0.0007257600000000,  0.0006619500000000 ]  - [  -0.0002301700000000, -0.0000108200000000, -0.0005148200000000 ]  - [   0.0003142900000000,  0.0000000000000000, -0.0003861700000000 ]  - [  -0.0001887400000000,  0.0000000000000000, -0.0005590400000000 ]  - [   0.0026890200000000,  0.0007257600000000,  0.0006619500000000 ]  - [  -0.0002301700000000,  0.0000108200000000, -0.0005148200000000 ]  - [  -0.0001973400000000,  0.0000000000000000, -0.0007030300000000 ]  - [  -0.0001980300000000,  0.0000000000000000, -0.0001207600000000 ]  - [  -0.0001728600000000,  0.0001077300000000, -0.0006151900000000 ]  - [  -0.0001733500000000, -0.0000915700000000, -0.0003228800000000 ]  - [  -0.0001728600000000, -0.0001077300000000, -0.0006151900000000 ]  - [  -0.0001733500000000,  0.0000915700000000, -0.0003228800000000 ]  - [   0.0001091800000000, -0.0000265200000000,  0.0004067900000000 ]  - [   0.0000333900000000,  0.0000246300000000,  0.0005120000000000 ]  - 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