# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ca4c100-b19e-477a-814c-16f3c75eee2e/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 TlBr2 / Pnna (52) / materials id 27398](https://mdr.nims.go.jp/datasets/10db2254-6427-4ae1-9c9f-78fd8f8d538e)

## 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: "Pnna"  number: 52  Hall_symbol: "-P 2a 2bc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.920294610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.118379969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.369857070000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.676433180000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.823566820000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.323566820000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.176433180000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.176403620000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.250000000000000,  0.500000000000000,  0.323596380000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.750000000000000,  0.000000000000000,  0.823596380000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.676403620000000 ]    mass: 204.383300  - symbol: Br # 9    coordinates: [  0.358024140000000,  0.197208980000000,  0.039811050000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.358024140000000,  0.302791020000000,  0.460188950000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.141975860000000,  0.697208980000000,  0.460188950000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.141975860000000,  0.802791020000000,  0.039811050000000 ]    mass: 79.904000  - symbol: Br # 13    coordinates: [  0.641975860000000,  0.802791020000000,  0.960188950000000 ]    mass: 79.904000  - symbol: Br # 14    coordinates: [  0.641975860000000,  0.697208980000000,  0.539811050000000 ]    mass: 79.904000  - symbol: Br # 15    coordinates: [  0.858024140000000,  0.302791020000000,  0.539811050000000 ]    mass: 79.904000  - symbol: Br # 16    coordinates: [  0.858024140000000,  0.197208980000000,  0.960188950000000 ]    mass: 79.904000  - symbol: Br # 17    coordinates: [  0.991851340000000,  0.048674650000000,  0.324446800000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.991851340000000,  0.451325350000000,  0.175553200000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.508148660000000,  0.548674650000000,  0.175553200000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.508148660000000,  0.951325350000000,  0.324446800000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.008148660000000,  0.951325350000000,  0.675553200000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.008148660000000,  0.548674650000000,  0.824446800000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.491851340000000,  0.451325350000000,  0.824446800000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.491851340000000,  0.048674650000000,  0.675553200000000 ]    mass: 79.904000  reciprocal_lattice: # without 2pi  - [     0.126257929690825,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.098830050162665,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.096433344572607 ] # c*unit_cell:  lattice:  - [     7.920294610000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.118379969999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.369857070000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.676433180000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.823566820000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.323566820000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.176433180000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.176403620000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.250000000000000,  0.500000000000000,  0.323596380000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.750000000000000,  0.000000000000000,  0.823596380000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.676403620000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.358024140000000,  0.197208980000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.358024140000000,  0.302791020000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.141975860000000,  0.697208980000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.141975860000000,  0.802791020000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Br # 13    coordinates: [  0.641975860000000,  0.802791020000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.641975860000000,  0.697208980000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 14  - symbol: Br # 15    coordinates: [  0.858024140000000,  0.302791020000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 15  - symbol: Br # 16    coordinates: [  0.858024140000000,  0.197208980000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.991851340000000,  0.048674650000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.991851340000000,  0.451325350000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.508148660000000,  0.548674650000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.508148660000000,  0.951325350000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.008148660000000,  0.951325350000000,  0.675553200000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.008148660000000,  0.548674650000000,  0.824446800000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.491851340000000,  0.451325350000000,  0.824446800000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.491851340000000,  0.048674650000000,  0.675553200000000 ]    mass: 79.904000    reduced_to: 24supercell:  lattice:  - [    15.840589220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.236759939999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.369857070000000 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.338216590000000,  0.125000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.838216590000000,  0.125000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 3    coordinates: [  0.338216590000000,  0.625000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 4    coordinates: [  0.838216590000000,  0.625000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 5    coordinates: [  0.411783410000000,  0.375000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.911783410000000,  0.375000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 7    coordinates: [  0.411783410000000,  0.875000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 8    coordinates: [  0.911783410000000,  0.875000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 9    coordinates: [  0.161783410000000,  0.375000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.661783410000000,  0.375000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 11    coordinates: [  0.161783410000000,  0.875000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 12    coordinates: [  0.661783410000000,  0.875000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 13    coordinates: [  0.088216590000000,  0.125000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.588216590000000,  0.125000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.088216590000000,  0.625000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.588216590000000,  0.625000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 17    coordinates: [  0.125000000000000,  0.000000000000000,  0.176403620000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.625000000000000,  0.000000000000000,  0.176403620000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 19    coordinates: [  0.125000000000000,  0.500000000000000,  0.176403620000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 20    coordinates: [  0.625000000000000,  0.500000000000000,  0.176403620000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 21    coordinates: [  0.125000000000000,  0.250000000000000,  0.323596380000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.625000000000000,  0.250000000000000,  0.323596380000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 23    coordinates: [  0.125000000000000,  0.750000000000000,  0.323596380000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 24    coordinates: [  0.625000000000000,  0.750000000000000,  0.323596380000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 25    coordinates: [  0.375000000000000,  0.000000000000000,  0.823596380000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 26    coordinates: [  0.875000000000000,  0.000000000000000,  0.823596380000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 27    coordinates: [  0.375000000000000,  0.500000000000000,  0.823596380000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 28    coordinates: [  0.875000000000000,  0.500000000000000,  0.823596380000000 ]    mass: 204.383300    reduced_to: 25  - symbol: Tl # 29    coordinates: [  0.375000000000000,  0.250000000000000,  0.676403620000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.875000000000000,  0.250000000000000,  0.676403620000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 31    coordinates: [  0.375000000000000,  0.750000000000000,  0.676403620000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 32    coordinates: [  0.875000000000000,  0.750000000000000,  0.676403620000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Br # 33    coordinates: [  0.179012070000000,  0.098604490000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.679012070000000,  0.098604490000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.179012070000000,  0.598604490000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.679012070000000,  0.598604490000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.179012070000000,  0.151395510000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.679012070000000,  0.151395510000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.179012070000000,  0.651395510000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.679012070000000,  0.651395510000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.070987930000000,  0.348604490000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.570987930000000,  0.348604490000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.070987930000000,  0.848604490000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.570987930000000,  0.848604490000000,  0.460188950000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.070987930000000,  0.401395510000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.570987930000000,  0.401395510000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 47    coordinates: [  0.070987930000000,  0.901395510000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 48    coordinates: [  0.570987930000000,  0.901395510000000,  0.039811050000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 49    coordinates: [  0.320987930000000,  0.401395510000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 50    coordinates: [  0.820987930000000,  0.401395510000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 51    coordinates: [  0.320987930000000,  0.901395510000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 52    coordinates: [  0.820987930000000,  0.901395510000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 49  - symbol: Br # 53    coordinates: [  0.320987930000000,  0.348604490000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 54    coordinates: [  0.820987930000000,  0.348604490000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 55    coordinates: [  0.320987930000000,  0.848604490000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 56    coordinates: [  0.820987930000000,  0.848604490000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 53  - symbol: Br # 57    coordinates: [  0.429012070000000,  0.151395510000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 58    coordinates: [  0.929012070000000,  0.151395510000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 59    coordinates: [  0.429012070000000,  0.651395510000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 60    coordinates: [  0.929012070000000,  0.651395510000000,  0.539811050000000 ]    mass: 79.904000    reduced_to: 57  - symbol: Br # 61    coordinates: [  0.429012070000000,  0.098604490000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 62    coordinates: [  0.929012070000000,  0.098604490000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 63    coordinates: [  0.429012070000000,  0.598604490000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 64    coordinates: [  0.929012070000000,  0.598604490000000,  0.960188950000000 ]    mass: 79.904000    reduced_to: 61  - symbol: Br # 65    coordinates: [  0.495925670000000,  0.024337325000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 66    coordinates: [  0.995925670000000,  0.024337325000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 67    coordinates: [  0.495925670000000,  0.524337325000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 68    coordinates: [  0.995925670000000,  0.524337325000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 65  - symbol: Br # 69    coordinates: [  0.495925670000000,  0.225662675000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 70    coordinates: [  0.995925670000000,  0.225662675000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 71    coordinates: [  0.495925670000000,  0.725662675000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 72    coordinates: [  0.995925670000000,  0.725662675000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 69  - symbol: Br # 73    coordinates: [  0.254074330000000,  0.274337325000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.754074330000000,  0.274337325000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.254074330000000,  0.774337325000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.754074330000000,  0.774337325000000,  0.175553200000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.254074330000000,  0.475662675000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 78    coordinates: [  0.754074330000000,  0.475662675000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 79    coordinates: [  0.254074330000000,  0.975662675000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 77  - symbol: Br # 80    coordinates: [  0.754074330000000,  0.975662675000000,  0.324446800000000 ]    mass: 79.904000    reduced_to: 77  - 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