# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ebf65d0-d918-49aa-ab1f-df9a0f35ee5b/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 TlBrO4 / Pnma (62) / materials id 23404](https://mdr.nims.go.jp/datasets/8cc01c97-b72e-4e38-b561-579eed084c33)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.147414160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.042841790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.628070650000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.419158080000000,  0.528979860000000,  0.309873510000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.580841920000000,  0.028979860000000,  0.690126490000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.080841920000000,  0.471020140000000,  0.809873510000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.919158080000000,  0.971020140000000,  0.190126490000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.580841920000000,  0.471020140000000,  0.690126490000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.419158080000000,  0.971020140000000,  0.309873510000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.919158080000000,  0.528979860000000,  0.190126490000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.080841920000000,  0.028979860000000,  0.809873510000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.211698760000000,  0.250000000000000,  0.548288700000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.788301240000000,  0.750000000000000,  0.451711300000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.288301240000000,  0.750000000000000,  0.048288700000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.711698760000000,  0.250000000000000,  0.951711300000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.917234550000000,  0.250000000000000,  0.574531750000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.082765450000000,  0.750000000000000,  0.425468250000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.582765450000000,  0.750000000000000,  0.074531750000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.417234550000000,  0.250000000000000,  0.925468250000000 ]    mass: 15.999400  - symbol: Br # 17    coordinates: [  0.571728460000000,  0.250000000000000,  0.816759360000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.428271540000000,  0.750000000000000,  0.183240640000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.928271540000000,  0.750000000000000,  0.316759360000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.071728460000000,  0.250000000000000,  0.683240640000000 ]    mass: 79.904000  - symbol: Tl # 21    coordinates: [  0.678498500000000,  0.250000000000000,  0.335908030000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.321501500000000,  0.750000000000000,  0.664091970000000 ]    mass: 204.383300  - symbol: Tl # 23    coordinates: [  0.821501500000000,  0.750000000000000,  0.835908030000000 ]    mass: 204.383300  - symbol: Tl # 24    coordinates: [  0.178498500000000,  0.250000000000000,  0.164091970000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.109320512060427,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.165485054011318,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.131094748054018 ] # c*unit_cell:  lattice:  - [     9.147414160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.042841790000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.628070650000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.419158080000000,  0.528979860000000,  0.309873510000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.580841920000000,  0.028979860000000,  0.690126490000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.080841920000000,  0.471020140000000,  0.809873510000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.919158080000000,  0.971020140000000,  0.190126490000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.580841920000000,  0.471020140000000,  0.690126490000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.419158080000000,  0.971020140000000,  0.309873510000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.919158080000000,  0.528979860000000,  0.190126490000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.080841920000000,  0.028979860000000,  0.809873510000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.211698760000000,  0.250000000000000,  0.548288700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.788301240000000,  0.750000000000000,  0.451711300000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.288301240000000,  0.750000000000000,  0.048288700000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.711698760000000,  0.250000000000000,  0.951711300000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.917234550000000,  0.250000000000000,  0.574531750000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.082765450000000,  0.750000000000000,  0.425468250000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.582765450000000,  0.750000000000000,  0.074531750000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.417234550000000,  0.250000000000000,  0.925468250000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.571728460000000,  0.250000000000000,  0.816759360000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.428271540000000,  0.750000000000000,  0.183240640000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.928271540000000,  0.750000000000000,  0.316759360000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.071728460000000,  0.250000000000000,  0.683240640000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.678498500000000,  0.250000000000000,  0.335908030000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.321501500000000,  0.750000000000000,  0.664091970000000 ]    mass: 204.383300    reduced_to: 22  - symbol: Tl # 23    coordinates: [  0.821501500000000,  0.750000000000000,  0.835908030000000 ]    mass: 204.383300    reduced_to: 23  - symbol: Tl # 24    coordinates: [  0.178498500000000,  0.250000000000000,  0.164091970000000 ]    mass: 204.383300    reduced_to: 24supercell:  lattice:  - [     9.147414160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.085683580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.256141299999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.419158080000000,  0.264489930000000,  0.154936755000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.419158080000000,  0.764489930000000,  0.154936755000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.419158080000000,  0.264489930000000,  0.654936755000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.419158080000000,  0.764489930000000,  0.654936755000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.580841920000000,  0.014489930000000,  0.345063245000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.580841920000000,  0.514489930000000,  0.345063245000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.580841920000000,  0.014489930000000,  0.845063245000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.580841920000000,  0.514489930000000,  0.845063245000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.080841920000000,  0.235510070000000,  0.404936755000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.080841920000000,  0.735510070000000,  0.404936755000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.080841920000000,  0.235510070000000,  0.904936755000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.080841920000000,  0.735510070000000,  0.904936755000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.919158080000000,  0.485510070000000,  0.095063245000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.919158080000000,  0.985510070000000,  0.095063245000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.919158080000000,  0.485510070000000,  0.595063245000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.919158080000000,  0.985510070000000,  0.595063245000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.580841920000000,  0.235510070000000,  0.345063245000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.580841920000000,  0.735510070000000,  0.345063245000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.580841920000000,  0.235510070000000,  0.845063245000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.580841920000000,  0.735510070000000,  0.845063245000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.419158080000000,  0.485510070000000,  0.154936755000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.419158080000000,  0.985510070000000,  0.154936755000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.419158080000000,  0.485510070000000,  0.654936755000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.419158080000000,  0.985510070000000,  0.654936755000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.919158080000000,  0.264489930000000,  0.095063245000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.919158080000000,  0.764489930000000,  0.095063245000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.919158080000000,  0.264489930000000,  0.595063245000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.919158080000000,  0.764489930000000,  0.595063245000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.080841920000000,  0.014489930000000,  0.404936755000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.080841920000000,  0.514489930000000,  0.404936755000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.080841920000000,  0.014489930000000,  0.904936755000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.080841920000000,  0.514489930000000,  0.904936755000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.211698760000000,  0.125000000000000,  0.274144350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.211698760000000,  0.625000000000000,  0.274144350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.211698760000000,  0.125000000000000,  0.774144350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.211698760000000,  0.625000000000000,  0.774144350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.788301240000000,  0.375000000000000,  0.225855650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.788301240000000,  0.875000000000000,  0.225855650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.788301240000000,  0.375000000000000,  0.725855650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.788301240000000,  0.875000000000000,  0.725855650000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.288301240000000,  0.375000000000000,  0.024144350000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.288301240000000,  0.875000000000000,  0.024144350000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.288301240000000,  0.375000000000000,  0.524144350000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.288301240000000,  0.875000000000000,  0.524144350000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.711698760000000,  0.125000000000000,  0.475855650000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.711698760000000,  0.625000000000000,  0.475855650000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.711698760000000,  0.125000000000000,  0.975855650000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.711698760000000,  0.625000000000000,  0.975855650000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.917234550000000,  0.125000000000000,  0.287265875000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.917234550000000,  0.625000000000000,  0.287265875000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.917234550000000,  0.125000000000000,  0.787265875000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.917234550000000,  0.625000000000000,  0.787265875000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.082765450000000,  0.375000000000000,  0.212734125000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.082765450000000,  0.875000000000000,  0.212734125000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.082765450000000,  0.375000000000000,  0.712734125000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.082765450000000,  0.875000000000000,  0.712734125000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.582765450000000,  0.375000000000000,  0.037265875000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.582765450000000,  0.875000000000000,  0.037265875000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.582765450000000,  0.375000000000000,  0.537265875000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.582765450000000,  0.875000000000000,  0.537265875000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.417234550000000,  0.125000000000000,  0.462734125000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.417234550000000,  0.625000000000000,  0.462734125000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.417234550000000,  0.125000000000000,  0.962734125000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.417234550000000,  0.625000000000000,  0.962734125000000 ]    mass: 15.999400    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.571728460000000,  0.125000000000000,  0.408379680000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.571728460000000,  0.625000000000000,  0.408379680000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 67    coordinates: [  0.571728460000000,  0.125000000000000,  0.908379680000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 68    coordinates: [  0.571728460000000,  0.625000000000000,  0.908379680000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 69    coordinates: [  0.428271540000000,  0.375000000000000,  0.091620320000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 70    coordinates: [  0.428271540000000,  0.875000000000000,  0.091620320000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 71    coordinates: [  0.428271540000000,  0.375000000000000,  0.591620320000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 72    coordinates: [  0.428271540000000,  0.875000000000000,  0.591620320000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 73    coordinates: [  0.928271540000000,  0.375000000000000,  0.158379680000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.928271540000000,  0.875000000000000,  0.158379680000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.928271540000000,  0.375000000000000,  0.658379680000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.928271540000000,  0.875000000000000,  0.658379680000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.071728460000000,  0.125000000000000,  0.341620320000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 78    coordinates: [  0.071728460000000,  0.625000000000000,  0.341620320000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 79    coordinates: [  0.071728460000000,  0.125000000000000,  0.841620320000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 80    coordinates: [  0.071728460000000,  0.625000000000000,  0.841620320000000 ]    mass: 79.904000    reduced_to: 77  - 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