# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6e29dae-c560-48b0-9886-a7ec1dfab8df/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 Tl6SeI4 / P4/mnc (128) / materials id 28517](https://mdr.nims.go.jp/datasets/8d40b7fb-6e90-42bb-bbdf-eecc60a838cc)

## 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: "P4/mnc"  number: 128  Hall_symbol: "-P 4 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.943168580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.943168580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.638920010000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000  - symbol: I  # 3    coordinates: [  0.162454110000000,  0.337545890000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.662454110000000,  0.162454110000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.337545890000000,  0.837545890000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.837545890000000,  0.662454110000000,  0.750000000000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.837545890000000,  0.662454110000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.337545890000000,  0.837545890000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 9    coordinates: [  0.662454110000000,  0.162454110000000,  0.250000000000000 ]    mass: 126.904470  - symbol: I  # 10    coordinates: [  0.162454110000000,  0.337545890000000,  0.250000000000000 ]    mass: 126.904470  - symbol: Tl # 11    coordinates: [  0.680065700000000,  0.888667080000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.319934300000000,  0.111332920000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.611332920000000,  0.819934300000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.111332920000000,  0.680065700000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.888667080000000,  0.319934300000000,  0.500000000000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.180065700000000,  0.611332920000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 17    coordinates: [  0.819934300000000,  0.388667080000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.388667080000000,  0.180065700000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.807565320000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.692434680000000 ]    mass: 204.383300  - symbol: Tl # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.192434680000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.307565320000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.111817192201469,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.111817192201469,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.103746062729283 ] # c*unit_cell:  lattice:  - [     8.943168580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.943168580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.638920010000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.162454110000000,  0.337545890000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.662454110000000,  0.162454110000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.337545890000000,  0.837545890000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.837545890000000,  0.662454110000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.837545890000000,  0.662454110000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.337545890000000,  0.837545890000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 8  - symbol: I  # 9    coordinates: [  0.662454110000000,  0.162454110000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.162454110000000,  0.337545890000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.680065700000000,  0.888667080000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.319934300000000,  0.111332920000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.611332920000000,  0.819934300000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.111332920000000,  0.680065700000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.888667080000000,  0.319934300000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.180065700000000,  0.611332920000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.819934300000000,  0.388667080000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.388667080000000,  0.180065700000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.807565320000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.692434680000000 ]    mass: 204.383300    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.192434680000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.307565320000000 ]    mass: 204.383300    reduced_to: 22supercell:  lattice:  - [    17.886337160000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.886337160000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.638920010000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 5    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: I  # 9    coordinates: [  0.081227055000000,  0.168772945000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 10    coordinates: [  0.581227055000000,  0.168772945000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 11    coordinates: [  0.081227055000000,  0.668772945000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 12    coordinates: [  0.581227055000000,  0.668772945000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 9  - symbol: I  # 13    coordinates: [  0.331227055000000,  0.081227055000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 14    coordinates: [  0.831227055000000,  0.081227055000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 15    coordinates: [  0.331227055000000,  0.581227055000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 16    coordinates: [  0.831227055000000,  0.581227055000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 13  - symbol: I  # 17    coordinates: [  0.168772945000000,  0.418772945000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.668772945000000,  0.418772945000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 19    coordinates: [  0.168772945000000,  0.918772945000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 20    coordinates: [  0.668772945000000,  0.918772945000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 21    coordinates: [  0.418772945000000,  0.331227055000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.918772945000000,  0.331227055000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 23    coordinates: [  0.418772945000000,  0.831227055000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 24    coordinates: [  0.918772945000000,  0.831227055000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 25    coordinates: [  0.418772945000000,  0.331227055000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.918772945000000,  0.331227055000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 27    coordinates: [  0.418772945000000,  0.831227055000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 28    coordinates: [  0.918772945000000,  0.831227055000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 29    coordinates: [  0.168772945000000,  0.418772945000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.668772945000000,  0.418772945000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 31    coordinates: [  0.168772945000000,  0.918772945000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 32    coordinates: [  0.668772945000000,  0.918772945000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 33    coordinates: [  0.331227055000000,  0.081227055000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.831227055000000,  0.081227055000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 35    coordinates: [  0.331227055000000,  0.581227055000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 36    coordinates: [  0.831227055000000,  0.581227055000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 37    coordinates: [  0.081227055000000,  0.168772945000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.581227055000000,  0.168772945000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 39    coordinates: [  0.081227055000000,  0.668772945000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 40    coordinates: [  0.581227055000000,  0.668772945000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 37  - symbol: Tl # 41    coordinates: [  0.340032850000000,  0.444333540000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 42    coordinates: [  0.840032850000000,  0.444333540000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 43    coordinates: [  0.340032850000000,  0.944333540000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 44    coordinates: [  0.840032850000000,  0.944333540000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 45    coordinates: [  0.159967150000000,  0.055666460000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 46    coordinates: [  0.659967150000000,  0.055666460000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 47    coordinates: [  0.159967150000000,  0.555666460000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 48    coordinates: [  0.659967150000000,  0.555666460000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 49    coordinates: [  0.305666460000000,  0.409967150000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 50    coordinates: [  0.805666460000000,  0.409967150000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 51    coordinates: [  0.305666460000000,  0.909967150000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 52    coordinates: [  0.805666460000000,  0.909967150000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 53    coordinates: [  0.055666460000000,  0.340032850000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 54    coordinates: [  0.555666460000000,  0.340032850000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 55    coordinates: [  0.055666460000000,  0.840032850000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 56    coordinates: [  0.555666460000000,  0.840032850000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 57    coordinates: [  0.444333540000000,  0.159967150000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 58    coordinates: [  0.944333540000000,  0.159967150000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 59    coordinates: [  0.444333540000000,  0.659967150000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 60    coordinates: [  0.944333540000000,  0.659967150000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 61    coordinates: [  0.090032850000000,  0.305666460000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 62    coordinates: [  0.590032850000000,  0.305666460000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 63    coordinates: [  0.090032850000000,  0.805666460000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 64    coordinates: [  0.590032850000000,  0.805666460000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 65    coordinates: [  0.409967150000000,  0.194333540000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 66    coordinates: [  0.909967150000000,  0.194333540000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 67    coordinates: [  0.409967150000000,  0.694333540000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 68    coordinates: [  0.909967150000000,  0.694333540000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 69    coordinates: [  0.194333540000000,  0.090032850000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 70    coordinates: [  0.694333540000000,  0.090032850000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 71    coordinates: [  0.194333540000000,  0.590032850000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 72    coordinates: [  0.694333540000000,  0.590032850000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.807565320000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.807565320000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.807565320000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.807565320000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.692434680000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.692434680000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.692434680000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.692434680000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 81    coordinates: [  0.000000000000000,  0.000000000000000,  0.192434680000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 82    coordinates: [  0.500000000000000,  0.000000000000000,  0.192434680000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 83    coordinates: [  0.000000000000000,  0.500000000000000,  0.192434680000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 84    coordinates: [  0.500000000000000,  0.500000000000000,  0.192434680000000 ]    mass: 204.383300    reduced_to: 81  - 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