# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aaf47842-e7ad-4e9f-ab6a-3f6ba656b4f1/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 TlCdBr3 / Pnma (62) / materials id 28219](https://mdr.nims.go.jp/datasets/064675db-9a41-4036-8fcd-d14a0f3d66e7)

## 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:  - [     9.254692270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.098328369999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.173375849999999 ] # c  points:  - symbol: Br # 1    coordinates: [  0.524257820000000,  0.250000000000000,  0.394114990000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.475742180000000,  0.750000000000000,  0.605885010000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.024257820000000,  0.250000000000000,  0.105885010000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.975742180000000,  0.750000000000000,  0.894114990000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.662037860000000,  0.250000000000000,  0.992335090000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.337962140000000,  0.750000000000000,  0.007664910000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.162037860000000,  0.250000000000000,  0.507664910000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.837962140000000,  0.750000000000000,  0.492335090000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.707369660000000,  0.750000000000000,  0.215318660000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.292630340000000,  0.250000000000000,  0.784681340000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.207369660000000,  0.750000000000000,  0.284681340000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.792630340000000,  0.250000000000000,  0.715318660000000 ]    mass: 79.904000  - symbol: Cd # 13    coordinates: [  0.668014640000000,  0.250000000000000,  0.556599970000000 ]    mass: 112.411000  - symbol: Cd # 14    coordinates: [  0.331985360000000,  0.750000000000000,  0.443400030000000 ]    mass: 112.411000  - symbol: Cd # 15    coordinates: [  0.168014640000000,  0.250000000000000,  0.943400030000000 ]    mass: 112.411000  - symbol: Cd # 16    coordinates: [  0.831985360000000,  0.750000000000000,  0.056599970000000 ]    mass: 112.411000  - symbol: Tl # 17    coordinates: [  0.934738840000000,  0.250000000000000,  0.323697950000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.065261160000000,  0.750000000000000,  0.676302050000000 ]    mass: 204.383300  - symbol: Tl # 19    coordinates: [  0.434738840000000,  0.250000000000000,  0.176302050000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.565261160000000,  0.750000000000000,  0.823697950000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.108053295649991,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.244001922178822,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.065904911990959 ] # c*unit_cell:  lattice:  - [     9.254692270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     4.098328370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.173375849999999 ] # c  points:  - symbol: Br # 1    coordinates: [  0.524257820000000,  0.250000000000000,  0.394114990000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.475742180000000,  0.750000000000000,  0.605885010000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.024257820000000,  0.250000000000000,  0.105885010000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.975742180000000,  0.750000000000000,  0.894114990000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.662037860000000,  0.250000000000000,  0.992335090000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.337962140000000,  0.750000000000000,  0.007664910000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.162037860000000,  0.250000000000000,  0.507664910000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.837962140000000,  0.750000000000000,  0.492335090000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.707369660000000,  0.750000000000000,  0.215318660000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.292630340000000,  0.250000000000000,  0.784681340000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.207369660000000,  0.750000000000000,  0.284681340000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.792630340000000,  0.250000000000000,  0.715318660000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Cd # 13    coordinates: [  0.668014640000000,  0.250000000000000,  0.556599970000000 ]    mass: 112.411000    reduced_to: 13  - symbol: Cd # 14    coordinates: [  0.331985360000000,  0.750000000000000,  0.443400030000000 ]    mass: 112.411000    reduced_to: 14  - symbol: Cd # 15    coordinates: [  0.168014640000000,  0.250000000000000,  0.943400030000000 ]    mass: 112.411000    reduced_to: 15  - symbol: Cd # 16    coordinates: [  0.831985360000000,  0.750000000000000,  0.056599970000000 ]    mass: 112.411000    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.934738840000000,  0.250000000000000,  0.323697950000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.065261160000000,  0.750000000000000,  0.676302050000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.434738840000000,  0.250000000000000,  0.176302050000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 20    coordinates: [  0.565261160000000,  0.750000000000000,  0.823697950000000 ]    mass: 204.383300    reduced_to: 20supercell:  lattice:  - [    18.509384539999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.294985109999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.173375849999999 ] # c  points:  - symbol: Br # 1    coordinates: [  0.262128910000000,  0.083333333333333,  0.394114990000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.762128910000000,  0.083333333333333,  0.394114990000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.262128910000000,  0.416666666666667,  0.394114990000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.762128910000000,  0.416666666666667,  0.394114990000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.262128910000000,  0.750000000000000,  0.394114990000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 6    coordinates: [  0.762128910000000,  0.750000000000000,  0.394114990000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 7    coordinates: [  0.237871090000000,  0.250000000000000,  0.605885010000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.737871090000000,  0.250000000000000,  0.605885010000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 9    coordinates: [  0.237871090000000,  0.583333333333333,  0.605885010000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 10    coordinates: [  0.737871090000000,  0.583333333333333,  0.605885010000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 11    coordinates: [  0.237871090000000,  0.916666666666667,  0.605885010000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 12    coordinates: [  0.737871090000000,  0.916666666666667,  0.605885010000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 13    coordinates: [  0.012128910000000,  0.083333333333333,  0.105885010000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.512128910000000,  0.083333333333333,  0.105885010000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 15    coordinates: [  0.012128910000000,  0.416666666666667,  0.105885010000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.512128910000000,  0.416666666666667,  0.105885010000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.012128910000000,  0.750000000000000,  0.105885010000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 18    coordinates: [  0.512128910000000,  0.750000000000000,  0.105885010000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 19    coordinates: [  0.487871090000000,  0.250000000000000,  0.894114990000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.987871090000000,  0.250000000000000,  0.894114990000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 21    coordinates: [  0.487871090000000,  0.583333333333333,  0.894114990000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 22    coordinates: [  0.987871090000000,  0.583333333333333,  0.894114990000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 23    coordinates: [  0.487871090000000,  0.916666666666667,  0.894114990000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 24    coordinates: [  0.987871090000000,  0.916666666666667,  0.894114990000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 25    coordinates: [  0.331018930000000,  0.083333333333333,  0.992335090000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.831018930000000,  0.083333333333333,  0.992335090000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.331018930000000,  0.416666666666667,  0.992335090000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.831018930000000,  0.416666666666667,  0.992335090000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.331018930000000,  0.750000000000000,  0.992335090000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 30    coordinates: [  0.831018930000000,  0.750000000000000,  0.992335090000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 31    coordinates: [  0.168981070000000,  0.250000000000000,  0.007664910000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.668981070000000,  0.250000000000000,  0.007664910000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 33    coordinates: [  0.168981070000000,  0.583333333333333,  0.007664910000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 34    coordinates: [  0.668981070000000,  0.583333333333333,  0.007664910000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 35    coordinates: [  0.168981070000000,  0.916666666666667,  0.007664910000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 36    coordinates: [  0.668981070000000,  0.916666666666667,  0.007664910000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 37    coordinates: [  0.081018930000000,  0.083333333333333,  0.507664910000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.581018930000000,  0.083333333333333,  0.507664910000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.081018930000000,  0.416666666666667,  0.507664910000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.581018930000000,  0.416666666666667,  0.507664910000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.081018930000000,  0.750000000000000,  0.507664910000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 42    coordinates: [  0.581018930000000,  0.750000000000000,  0.507664910000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 43    coordinates: [  0.418981070000000,  0.250000000000000,  0.492335090000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 44    coordinates: [  0.918981070000000,  0.250000000000000,  0.492335090000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 45    coordinates: [  0.418981070000000,  0.583333333333333,  0.492335090000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 46    coordinates: [  0.918981070000000,  0.583333333333333,  0.492335090000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 47    coordinates: [  0.418981070000000,  0.916666666666667,  0.492335090000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 48    coordinates: [  0.918981070000000,  0.916666666666667,  0.492335090000000 ]    mass: 79.904000    reduced_to: 43  - symbol: Br # 49    coordinates: [  0.353684830000000,  0.250000000000000,  0.215318660000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.853684830000000,  0.250000000000000,  0.215318660000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.353684830000000,  0.583333333333333,  0.215318660000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.853684830000000,  0.583333333333333,  0.215318660000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.353684830000000,  0.916666666666667,  0.215318660000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 54    coordinates: [  0.853684830000000,  0.916666666666667,  0.215318660000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 55    coordinates: [  0.146315170000000,  0.083333333333333,  0.784681340000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 56    coordinates: [  0.646315170000000,  0.083333333333333,  0.784681340000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 57    coordinates: [  0.146315170000000,  0.416666666666667,  0.784681340000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 58    coordinates: [  0.646315170000000,  0.416666666666667,  0.784681340000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 59    coordinates: [  0.146315170000000,  0.750000000000000,  0.784681340000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 60    coordinates: [  0.646315170000000,  0.750000000000000,  0.784681340000000 ]    mass: 79.904000    reduced_to: 55  - symbol: Br # 61    coordinates: [  0.103684830000000,  0.250000000000000,  0.284681340000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.603684830000000,  0.250000000000000,  0.284681340000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.103684830000000,  0.583333333333333,  0.284681340000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.603684830000000,  0.583333333333333,  0.284681340000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.103684830000000,  0.916666666666667,  0.284681340000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 66    coordinates: [  0.603684830000000,  0.916666666666667,  0.284681340000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 67    coordinates: [  0.396315170000000,  0.083333333333333,  0.715318660000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 68    coordinates: [  0.896315170000000,  0.083333333333333,  0.715318660000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 69    coordinates: [  0.396315170000000,  0.416666666666667,  0.715318660000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 70    coordinates: [  0.896315170000000,  0.416666666666667,  0.715318660000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 71    coordinates: [  0.396315170000000,  0.750000000000000,  0.715318660000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Br # 72    coordinates: [  0.896315170000000,  0.750000000000000,  0.715318660000000 ]    mass: 79.904000    reduced_to: 67  - symbol: Cd # 73    coordinates: [  0.334007320000000,  0.083333333333333,  0.556599970000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 74    coordinates: [  0.834007320000000,  0.083333333333333,  0.556599970000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 75    coordinates: [  0.334007320000000,  0.416666666666667,  0.556599970000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 76    coordinates: [  0.834007320000000,  0.416666666666667,  0.556599970000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 77    coordinates: [  0.334007320000000,  0.750000000000000,  0.556599970000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 78    coordinates: [  0.834007320000000,  0.750000000000000,  0.556599970000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 79    coordinates: [  0.165992680000000,  0.250000000000000,  0.443400030000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 80    coordinates: [  0.665992680000000,  0.250000000000000,  0.443400030000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 81    coordinates: [  0.165992680000000,  0.583333333333333,  0.443400030000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 82    coordinates: [  0.665992680000000,  0.583333333333333,  0.443400030000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 83    coordinates: [  0.165992680000000,  0.916666666666667,  0.443400030000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 84    coordinates: [  0.665992680000000,  0.916666666666667,  0.443400030000000 ]    mass: 112.411000    reduced_to: 79  - symbol: Cd # 85    coordinates: [  0.084007320000000,  0.083333333333333,  0.943400030000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 86    coordinates: [  0.584007320000000,  0.083333333333333,  0.943400030000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 87    coordinates: [  0.084007320000000,  0.416666666666667,  0.943400030000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 88    coordinates: [  0.584007320000000,  0.416666666666667,  0.943400030000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 89    coordinates: [  0.084007320000000,  0.750000000000000,  0.943400030000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 90    coordinates: [  0.584007320000000,  0.750000000000000,  0.943400030000000 ]    mass: 112.411000    reduced_to: 85  - symbol: Cd # 91    coordinates: [  0.415992680000000,  0.250000000000000,  0.056599970000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 92    coordinates: [  0.915992680000000,  0.250000000000000,  0.056599970000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 93    coordinates: [  0.415992680000000,  0.583333333333333,  0.056599970000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 94    coordinates: [  0.915992680000000,  0.583333333333333,  0.056599970000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 95    coordinates: [  0.415992680000000,  0.916666666666667,  0.056599970000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Cd # 96    coordinates: [  0.915992680000000,  0.916666666666667,  0.056599970000000 ]    mass: 112.411000    reduced_to: 91  - symbol: Tl # 97    coordinates: [  0.467369420000000,  0.083333333333333,  0.323697950000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 98    coordinates: [  0.967369420000000,  0.083333333333333,  0.323697950000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 99    coordinates: [  0.467369420000000,  0.416666666666667,  0.323697950000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 100    coordinates: [  0.967369420000000,  0.416666666666667,  0.323697950000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 101    coordinates: [  0.467369420000000,  0.750000000000000,  0.323697950000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 102    coordinates: [  0.967369420000000,  0.750000000000000,  0.323697950000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 103    coordinates: [  0.032630580000000,  0.250000000000000,  0.676302050000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 104    coordinates: [  0.532630580000000,  0.250000000000000,  0.676302050000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 105    coordinates: [  0.032630580000000,  0.583333333333333,  0.676302050000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 106    coordinates: [  0.532630580000000,  0.583333333333333,  0.676302050000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 107    coordinates: [  0.032630580000000,  0.916666666666667,  0.676302050000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 108    coordinates: [  0.532630580000000,  0.916666666666667,  0.676302050000000 ]    mass: 204.383300    reduced_to: 103  - symbol: Tl # 109    coordinates: [  0.217369420000000,  0.083333333333333,  0.176302050000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 110    coordinates: [  0.717369420000000,  0.083333333333333,  0.176302050000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 111    coordinates: [  0.217369420000000,  0.416666666666667,  0.176302050000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 112    coordinates: [  0.717369420000000,  0.416666666666667,  0.176302050000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 113    coordinates: [  0.217369420000000,  0.750000000000000,  0.176302050000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 114    coordinates: [  0.717369420000000,  0.750000000000000,  0.176302050000000 ]    mass: 204.383300    reduced_to: 109  - symbol: Tl # 115    coordinates: [  0.282630580000000,  0.250000000000000,  0.823697950000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 116    coordinates: [  0.782630580000000,  0.250000000000000,  0.823697950000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 117    coordinates: [  0.282630580000000,  0.583333333333333,  0.823697950000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 118    coordinates: [  0.782630580000000,  0.583333333333333,  0.823697950000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 119    coordinates: [  0.282630580000000,  0.916666666666667,  0.823697950000000 ]    mass: 204.383300    reduced_to: 115  - symbol: Tl # 120    coordinates: [  0.782630580000000,  0.916666666666667,  0.823697950000000 ]    mass: 204.383300    reduced_to: 115born_effective_charge:- # 1 (Br)  - [ -1.403977330000000,  0.000000000000000, -0.270146090000000 ]  - [  0.000000000000000, -1.346998480000000,  0.000000000000000 ]  - [ -0.151833050000000,  0.000000000000000, -1.507452920000000 ]- # 2 (Br)  - [ -1.403977330000000,  0.000000000000000, -0.270146090000000 ]  - [  0.000000000000000, -1.346998480000000,  0.000000000000000 ]  - [ -0.151833050000000,  0.000000000000000, -1.507452920000000 ]- # 3 (Br)  - [ -1.403977330000000,  0.000000000000000,  0.270146090000000 ]  - [  0.000000000000000, -1.346998480000000,  0.000000000000000 ]  - [  0.151833050000000,  0.000000000000000, -1.507452920000000 ]- # 4 (Br)  - [ -1.403977330000000,  0.000000000000000,  0.270146090000000 ]  - [  0.000000000000000, -1.346998480000000,  0.000000000000000 ]  - [  0.151833050000000,  0.000000000000000, -1.507452920000000 ]- # 5 (Br)  - [ -1.323900270000000,  0.000000000000000, -0.289135990000000 ]  - [  0.000000000000000, -1.876738210000000,  0.000000000000000 ]  - [ -0.259444920000000,  0.000000000000000, -1.546405510000000 ]- # 6 (Br)  - [ -1.323900270000000,  0.000000000000000, -0.289135990000000 ]  - [  0.000000000000000, -1.876738210000000,  0.000000000000000 ]  - [ -0.259444920000000,  0.000000000000000, -1.546405510000000 ]- # 7 (Br)  - [ -1.323900270000000,  0.000000000000000,  0.289135990000000 ]  - [  0.000000000000000, -1.876738210000000,  0.000000000000000 ]  - [  0.259444920000000,  0.000000000000000, -1.546405510000000 ]- # 8 (Br)  - [ -1.323900270000000,  0.000000000000000,  0.289135990000000 ]  - [  0.000000000000000, -1.876738210000000,  0.000000000000000 ]  - [  0.259444920000000,  0.000000000000000, -1.546405510000000 ]- # 9 (Br)  - [ -1.954698890000000,  0.000000000000000, -0.270325910000000 ]  - [  0.000000000000000, -1.494436780000000,  0.000000000000000 ]  - [ -0.193153310000000,  0.000000000000000, -1.519231020000000 ]- # 10 (Br)  - [ -1.954698890000000,  0.000000000000000, -0.270325910000000 ]  - [  0.000000000000000, -1.494436780000000,  0.000000000000000 ]  - [ -0.193153310000000,  0.000000000000000, -1.519231020000001 ]- # 11 (Br)  - [ -1.954698890000000,  0.000000000000000,  0.270325910000000 ]  - [  0.000000000000000, -1.494436780000000,  0.000000000000000 ]  - [  0.193153310000000,  0.000000000000000, -1.519231020000001 ]- # 12 (Br)  - [ -1.954698890000000,  0.000000000000000,  0.270325910000000 ]  - [  0.000000000000000, -1.494436780000000,  0.000000000000000 ]  - [  0.193153310000000,  0.000000000000000, -1.519231020000001 ]- # 13 (Cd)  - [  2.461202530000000,  0.000000000000000,  0.244880090000000 ]  - [  0.000000000000000,  2.867072280000000,  0.000000000000000 ]  - [  0.105910160000000,  0.000000000000000,  2.416192090000000 ]- # 14 (Cd)  - [  2.461202530000000,  0.000000000000000,  0.244880090000000 ]  - [  0.000000000000000,  2.867072280000000,  0.000000000000000 ]  - [  0.105910160000000,  0.000000000000000,  2.416192090000000 ]- # 15 (Cd)  - [  2.461202530000000,  0.000000000000000, -0.244880090000000 ]  - [  0.000000000000000,  2.867072280000000,  0.000000000000000 ]  - [ -0.105910160000000,  0.000000000000000,  2.416192090000000 ]- # 16 (Cd)  - [  2.461202530000000,  0.000000000000000, -0.244880090000000 ]  - [  0.000000000000000,  2.867072280000000,  0.000000000000000 ]  - [ -0.105910160000000,  0.000000000000000,  2.416192090000000 ]- # 17 (Tl)  - [  2.221373960000000,  0.000000000000000,  0.077725820000000 ]  - [  0.000000000000000,  1.851101200000000,  0.000000000000000 ]  - [  0.185209980000000,  0.000000000000000,  2.156897370000000 ]- # 18 (Tl)  - [  2.221373960000000,  0.000000000000000,  0.077725820000000 ]  - [  0.000000000000000,  1.851101200000000,  0.000000000000000 ]  - [  0.185209980000000,  0.000000000000000,  2.156897370000000 ]- # 19 (Tl)  - [  2.221373960000000,  0.000000000000000, -0.077725820000000 ]  - [  0.000000000000000,  1.851101200000000,  0.000000000000000 ]  - [ -0.185209980000000,  0.000000000000000,  2.156897370000000 ]- # 20 (Tl)  - [  2.221373960000000,  0.000000000000000, -0.077725820000000 ]  - [  0.000000000000000,  1.851101200000000,  0.000000000000000 ]  - [ -0.185209980000000,  0.000000000000000,  2.156897370000000 ]dielectric_constant:  - [  5.188518380000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.241640330000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.121124240000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0337063900000000,  0.0000000000000000,  0.0002281500000000 ]  - [   0.0006698800000000,  0.0000000000000000, -0.0003940500000000 ]  - [  -0.0003375000000000, -0.0004227800000000, -0.0005792300000000 ]  - [   0.0006695400000000, -0.0000303200000000, -0.0003824600000000 ]  - [  -0.0003375000000000,  0.0004227800000000, -0.0005792300000000 ]  - [   0.0006695400000000,  0.0000303200000000, -0.0003824600000000 ]  - [  -0.0022991600000000,  0.0004681400000000, -0.0005060100000000 ]  - [  -0.0001433100000000,  0.0000005100000000,  0.0004636500000000 ]  - [  -0.0005445300000000,  0.0000000000000000,  0.0003889500000000 ]  - [  -0.0001506200000000,  0.0000000000000000,  0.0005267100000000 ]  - [  -0.0022991600000000, -0.0004681400000000, -0.0005060100000000 ]  - [  -0.0001433100000000, -0.0000005100000000,  0.0004636500000000 ]  - [   0.0005108300000000,  0.0000000000000000,  0.0006157000000000 ]  - [   0.0005105900000000,  0.0000000000000000,  0.0001800300000000 ]  - [   0.0005018400000000, -0.0001127000000000,  0.0005737700000000 ]  - [   0.0005016600000000,  0.0001044000000000,  0.0002911900000000 ]  - [   0.0005018400000000,  0.0001127000000000,  0.0005737700000000 ]  - [   0.0005016600000000, -0.0001044000000000,  0.0002911900000000 ]  - [  -0.0004199700000000,  0.0000012800000000, -0.0003718700000000 ]  - [  -0.0003565800000000, -0.0000305900000000, -0.0004523000000000 ]  - [  -0.0003934300000000,  0.0000000000000000, -0.0004155700000000 ]  - [  -0.0004356500000000,  0.0000000000000000, -0.0003346100000000 ]  - [  -0.0004199700000000, -0.0000012800000000, -0.0003718700000000 ]  - [  -0.0003565800000000,  0.0000305900000000, -0.0004523000000000 ]  - [  -0.0003918100000000,  0.0000000000000000,  0.0003426300000000 ]  - [   0.0001369100000000,  0.0000000000000000,  0.0004178100000000 ]  - [  -0.0001704500000000,  0.0001023400000000,  0.0002452400000000 ]  - [   0.0001099600000000, -0.0000010600000000,  0.0004078000000000 ]  - [  -0.0001704500000000, -0.0001023400000000,  0.0002452400000000 ]  - [   0.0001099600000000,  0.0000010600000000,  0.0004078000000000 ]  - [   0.0000444200000000, -0.0002115600000000, -0.0001958000000000 ]  - [   0.0001302000000000,  0.0000028700000000, -0.0003386600000000 ]  - [  -0.0000826800000000,  0.0000000000000000, -0.0003405400000000 ]  - [   0.0001202900000000,  0.0000000000000000, -0.0003517000000000 ]  - [   0.0000444200000000,  0.0002115600000000, -0.0001958000000000 ]  - [   0.0001302000000000, -0.0000028700000000, -0.0003386600000000 ]  - [   0.0074656100000000,  0.0000000000000000, -0.0054026200000000 ]  - [   0.0002383400000000,  0.0000000000000000, -0.0003679200000000 ]  - [  -0.0003460800000000,  0.0000611600000000, -0.0003082600000000 ]  - [   0.0003522900000000,  0.0002302700000000, -0.0004385300000000 ]  - [  -0.0003460800000000, -0.0000611600000000, -0.0003082600000000 ]  - [   0.0003522900000000, -0.0002302700000000, -0.0004385300000000 ]  - [   0.0033204900000000,  0.0039291200000000,  0.0015632500000000 ]  - [   0.0003684100000000, -0.0002603700000000,  0.0002235000000000 ]  - [  -0.0001179700000000,  0.0000000000000000,  0.0003646000000000 ]  - [   0.0001421400000000,  0.0000000000000000,  0.0002323600000000 ]  - [   0.0033204900000000, -0.0039291200000000,  0.0015632500000000 ]  - [   0.0003684100000000,  0.0002603700000000,  0.0002235000000000 ]  - [   0.0003438400000000,  0.0005361400000000, -0.0013825500000000 ]  - [   0.0003818600000000, -0.0000831500000000,  0.0000507000000000 ]  - [  -0.0002962400000000,  0.0000000000000000, -0.0001623600000000 ]  - [   0.0003788800000000,  0.0000000000000000,  0.0000460500000000 ]  - [   0.0003438400000000, -0.0005361400000000, -0.0013825500000000 ]  - [   0.0003818600000000,  0.0000831500000000,  0.0000507000000000 ]  - [  -0.0002906300000000,  0.0000000000000000,  0.0000011700000000 ]  - [   0.0001597500000000,  0.0000000000000000,  0.0001764400000000 ]  - [  -0.0003927800000000, -0.0000474400000000,  0.0000820500000000 ]  - [   0.0001124800000000,  0.0000426800000000,  0.0001329300000000 ]  - [  -0.0003927800000000,  0.0000474400000000,  0.0000820500000000 ]  - [   0.0001124800000000, -0.0000426800000000,  0.0001329300000000 ]  - [   0.0028410000000000, -0.0018561200000000,  0.0027377700000000 ]  - [   0.0004942900000000,  0.0001525400000000, -0.0000530200000000 ]  - [  -0.0001467800000000,  0.0000000000000000,  0.0000304200000000 ]  - [   0.0003660800000000,  0.0000000000000000, -0.0000557300000000 ]  - [   0.0028410000000000,  0.0018561200000000,  0.0027377700000000 ]  - [   0.0004942900000000, -0.0001525400000000, -0.0000530200000000 ]  - [  -0.0004463400000000,  0.0000000000000000, -0.0002657100000000 ]  - [   0.0001030000000000,  0.0000000000000000, -0.0001418800000000 ]  - [  -0.0002286600000000,  0.0000611700000000,  0.0002185800000000 ]  - [   0.0001469300000000, -0.0000775800000000, -0.0001315700000000 ]  - [  -0.0002286600000000, -0.0000611700000000,  0.0002185800000000 ]  - [   0.0001469300000000,  0.0000775800000000, -0.0001315700000000 ]  - [   0.0026018800000000,  0.0000000000000000,  0.0040942000000000 ]  - [  -0.0004854400000000,  0.0000000000000000,  0.0000602500000000 ]  - [   0.0009046700000000, -0.0006531800000000, -0.0003309900000000 ]  - [  -0.0003994500000000,  0.0001950000000000,  0.0000686100000000 ]  - [   0.0009046700000000,  0.0006531800000000, -0.0003309900000000 ]  - [  -0.0003994500000000, -0.0001950000000000,  0.0000686100000000 ]  - [   0.0079255500000000, -0.0068419600000000, -0.0025841100000000 ]  - [  -0.0005208700000000, -0.0000450900000000, -0.0000143200000000 ]  - [   0.0004114100000000,  0.0000000000000000,  0.0000419700000000 ]  - [  -0.0005153600000000,  0.0000000000000000,  0.0000998100000000 ]  - [   0.0079255500000000,  0.0068419600000000, -0.0025841100000000 ]  - [  -0.0005208700000000,  0.0000450900000000, -0.0000143200000000 ]  - [   0.0001294000000000,  0.0000000000000000, -0.0001756100000000 ]  - [  -0.0001294200000000,  0.0000000000000000,  0.0000437400000000 ]  - [   0.0001208000000000,  0.0001429200000000, -0.0001506300000000 ]  - [  -0.0001226200000000,  0.0000293900000000,  0.0000336100000000 ]  - [   0.0001208000000000, -0.0001429200000000, -0.0001506300000000 ]  - [  -0.0001226200000000, -0.0000293900000000,  0.0000336100000000 ]  - [   0.0000231900000000,  0.0000436600000000,  0.0004173200000000 ]  - [  -0.0002902700000000,  0.0000270600000000, -0.0000822100000000 ]  - [   0.0000978700000000,  0.0000000000000000,  0.0000437100000000 ]  - [  -0.0002892600000000,  0.0000000000000000, -0.0000702400000000 ]  - [   0.0000231900000000, -0.0000436600000000,  0.0004173200000000 ]  - [  -0.0002902700000000, -0.0000270600000000, -0.0000822100000000 ]  - [  -0.0016619900000000,  0.0000000000000000,  0.0006010100000000 ]  - [  -0.0014508900000000,  0.0000000000000000, -0.0004055000000000 ]  - [  -0.0007074800000000, -0.0003228000000000,  0.0002885600000000 ]  - [  -0.0009879700000000,  0.0003549400000000, -0.0000128500000000 ]  - [  -0.0007074800000000,  0.0003228000000000,  0.0002885600000000 ]  - [  -0.0009879700000000, -0.0003549400000000, -0.0000128500000000 ]  - [   0.0005884700000000,  0.0004668300000000,  0.0006891100000000 ]  - [   0.0002531100000000, -0.0000225000000000, -0.0003650400000000 ]  - [   0.0006610500000000,  0.0000000000000000,  0.0001585500000000 ]  - [   0.0005035100000000,  0.0000000000000000, -0.0000271400000000 ]  - [   0.0005884700000000, -0.0004668300000000,  0.0006891100000000 ]  - [   0.0002531100000000,  0.0000225000000000, -0.0003650400000000 ]  - [   0.0005375100000000,  0.0000000000000000,  0.0010057200000000 ]  - [  -0.0009261700000000,  0.0000000000000000,  0.0001698600000000 ]  - [  -0.0000055200000000,  0.0001689900000000,  0.0000084100000000 ]  - [  -0.0009155000000000,  0.0000089900000000,  0.0001599300000000 ]  - [  -0.0000055200000000, -0.0001689900000000,  0.0000084100000000 ]  - [  -0.0009155000000000, -0.0000089900000000,  0.0001599300000000 ]  - [   0.0008706100000000, -0.0000133500000000, -0.0002139500000000 ]  - [   0.0003726200000000, -0.0000120500000000, -0.0000950500000000 ]  - [   0.0008684200000000,  0.0000000000000000, -0.0001770300000000 ]  - [   0.0003801900000000,  0.0000000000000000, -0.0001147500000000 ]  - [   0.0008706100000000,  0.0000133500000000, -0.0002139500000000 ]  - [   0.0003726200000000,  0.0000120500000000, -0.0000950500000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0349437500000000,  0.0000000000000000, -0.0014806700000000 ]  - [   0.0001348200000000,  0.0000000000000000, -0.0004570400000000 ]  - [   0.0011318500000000,  0.0004241900000000, -0.0002726300000000 ]  - [   0.0001300300000000,  0.0000461300000000, -0.0004689100000000 ]  - [   0.0011318500000000, -0.0004241900000000, -0.0002726300000000 ]  - [   0.0001300300000000, -0.0000461300000000, -0.0004689100000000 ]  - [   0.0014985600000000, -0.0004979200000000,  0.0013358900000000 ]  - [  -0.0006546700000000, -0.0000154100000000,  0.0003885200000000 ]  - [  -0.0002608800000000,  0.0000000000000000,  0.0004597000000000 ]  - [  -0.0006518000000000,  0.0000000000000000,  0.0003245500000000 ]  - [   0.0014985600000000,  0.0004979200000000,  0.0013358900000000 ]  - [  -0.0006546700000000,  0.0000154100000000,  0.0003885200000000 ]  - [   0.0002934600000000,  0.0000000000000000,  0.0002353700000000 ]  - [   0.0002932400000000,  0.0000000000000000,  0.0006672200000000 ]  - [   0.0002968900000000,  0.0001282800000000,  0.0002772800000000 ]  - [   0.0002967000000000, -0.0000883300000000,  0.0005597500000000 ]  - [   0.0002968900000000, -0.0001282800000000,  0.0002772800000000 ]  - [   0.0002967000000000,  0.0000883300000000,  0.0005597500000000 ]  - [  -0.0003796400000000, -0.0000161300000000, -0.0004798400000000 ]  - [  -0.0004414600000000,  0.0000152700000000, -0.0003991700000000 ]  - 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