# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39cd9e86-2da1-49a0-a957-f7df5036dddd/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 Tl3BSe3 / P2_1/m (11) / materials id 28490](https://mdr.nims.go.jp/datasets/fa1357b8-8942-4a5f-aae8-b096fa43fba6)

## 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: "P2_1/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.486382120000000,     0.000000000000000,     0.025999960000000 ] # a  - [     0.000000000000000,    10.217762830000000,     0.000000000000000 ] # b  - [    -0.820367890000000,     0.000000000000000,     6.646382890000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.388980690000000,  0.750000000000000,  0.261194220000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.611019310000000,  0.250000000000000,  0.738805780000000 ]    mass: 10.811000  - symbol: Se # 3    coordinates: [  0.756364170000000,  0.416635320000000,  0.836583710000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.243635830000000,  0.916635320000000,  0.163416290000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.243635830000000,  0.583364680000000,  0.163416290000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.756364170000000,  0.083364680000000,  0.836583710000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.319519630000000,  0.250000000000000,  0.539084390000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.680480370000000,  0.750000000000000,  0.460915610000000 ]    mass: 78.960000  - symbol: Tl # 9    coordinates: [  0.267362560000000,  0.947313590000000,  0.663257710000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.732637440000000,  0.447313590000000,  0.336742290000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.732637440000000,  0.052686410000000,  0.336742290000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.267362560000000,  0.552686410000000,  0.663257710000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.801652510000000,  0.750000000000000,  0.985842940000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.198347490000000,  0.250000000000000,  0.014157060000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.182162923029139,     0.000000000000000,     0.022484502514367 ] # a*  - [     0.000000000000000,     0.097868781712562,     0.000000000000000 ] # b*  - [    -0.000712602447170,     0.000000000000000,     0.150369820754339 ] # c*unit_cell:  lattice:  - [     5.486382120000000,     0.000000000000000,     0.025999960000000 ] # a  - [     0.000000000000000,    10.217762830000000,     0.000000000000000 ] # b  - [    -0.820367890000000,     0.000000000000000,     6.646382890000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.388980690000000,  0.750000000000000,  0.261194220000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.611019310000000,  0.250000000000000,  0.738805780000000 ]    mass: 10.811000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.756364170000000,  0.416635320000000,  0.836583710000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.243635830000000,  0.916635320000000,  0.163416290000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.243635830000000,  0.583364680000000,  0.163416290000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.756364170000000,  0.083364680000000,  0.836583710000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.319519630000000,  0.250000000000000,  0.539084390000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.680480370000000,  0.750000000000000,  0.460915610000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.267362560000000,  0.947313590000000,  0.663257710000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.732637440000000,  0.447313590000000,  0.336742290000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.732637440000000,  0.052686410000000,  0.336742290000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.267362560000000,  0.552686410000000,  0.663257710000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.801652510000000,  0.750000000000000,  0.985842940000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.198347490000000,  0.250000000000000,  0.014157060000000 ]    mass: 204.383300    reduced_to: 14supercell:  lattice:  - [    10.972764240000000,     0.000000000000000,     0.051999920000000 ] # a  - [     0.000000000000000,    20.435525660000000,     0.000000000000000 ] # b  - [    -1.640735780000000,     0.000000000000000,    13.292765780000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.194490345000000,  0.375000000000000,  0.130597110000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.694490345000000,  0.375000000000000,  0.130597110000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.194490345000000,  0.875000000000000,  0.130597110000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.694490345000000,  0.875000000000000,  0.130597110000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.194490345000000,  0.375000000000000,  0.630597110000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.694490345000000,  0.375000000000000,  0.630597110000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 7    coordinates: [  0.194490345000000,  0.875000000000000,  0.630597110000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 8    coordinates: [  0.694490345000000,  0.875000000000000,  0.630597110000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 9    coordinates: [  0.305509655000000,  0.125000000000000,  0.369402890000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 10    coordinates: [  0.805509655000000,  0.125000000000000,  0.369402890000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 11    coordinates: [  0.305509655000000,  0.625000000000000,  0.369402890000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 12    coordinates: [  0.805509655000000,  0.625000000000000,  0.369402890000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 13    coordinates: [  0.305509655000000,  0.125000000000000,  0.869402890000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 14    coordinates: [  0.805509655000000,  0.125000000000000,  0.869402890000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 15    coordinates: [  0.305509655000000,  0.625000000000000,  0.869402890000000 ]    mass: 10.811000    reduced_to: 9  - symbol: B  # 16    coordinates: [  0.805509655000000,  0.625000000000000,  0.869402890000000 ]    mass: 10.811000    reduced_to: 9  - symbol: Se # 17    coordinates: [  0.378182085000000,  0.208317660000000,  0.418291855000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.878182085000000,  0.208317660000000,  0.418291855000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.378182085000000,  0.708317660000000,  0.418291855000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.878182085000000,  0.708317660000000,  0.418291855000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.378182085000000,  0.208317660000000,  0.918291855000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 22    coordinates: [  0.878182085000000,  0.208317660000000,  0.918291855000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 23    coordinates: [  0.378182085000000,  0.708317660000000,  0.918291855000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 24    coordinates: [  0.878182085000000,  0.708317660000000,  0.918291855000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 25    coordinates: [  0.121817915000000,  0.458317660000000,  0.081708145000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.621817915000000,  0.458317660000000,  0.081708145000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.121817915000000,  0.958317660000000,  0.081708145000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.621817915000000,  0.958317660000000,  0.081708145000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 29    coordinates: [  0.121817915000000,  0.458317660000000,  0.581708145000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 30    coordinates: [  0.621817915000000,  0.458317660000000,  0.581708145000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 31    coordinates: [  0.121817915000000,  0.958317660000000,  0.581708145000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 32    coordinates: [  0.621817915000000,  0.958317660000000,  0.581708145000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 33    coordinates: [  0.121817915000000,  0.291682340000000,  0.081708145000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.621817915000000,  0.291682340000000,  0.081708145000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.121817915000000,  0.791682340000000,  0.081708145000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 36    coordinates: [  0.621817915000000,  0.791682340000000,  0.081708145000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 37    coordinates: [  0.121817915000000,  0.291682340000000,  0.581708145000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 38    coordinates: [  0.621817915000000,  0.291682340000000,  0.581708145000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 39    coordinates: [  0.121817915000000,  0.791682340000000,  0.581708145000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 40    coordinates: [  0.621817915000000,  0.791682340000000,  0.581708145000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 41    coordinates: [  0.378182085000000,  0.041682340000000,  0.418291855000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.878182085000000,  0.041682340000000,  0.418291855000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.378182085000000,  0.541682340000000,  0.418291855000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 44    coordinates: [  0.878182085000000,  0.541682340000000,  0.418291855000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 45    coordinates: [  0.378182085000000,  0.041682340000000,  0.918291855000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 46    coordinates: [  0.878182085000000,  0.041682340000000,  0.918291855000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 47    coordinates: [  0.378182085000000,  0.541682340000000,  0.918291855000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 48    coordinates: [  0.878182085000000,  0.541682340000000,  0.918291855000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 49    coordinates: [  0.159759815000000,  0.125000000000000,  0.269542195000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.659759815000000,  0.125000000000000,  0.269542195000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.159759815000000,  0.625000000000000,  0.269542195000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 52    coordinates: [  0.659759815000000,  0.625000000000000,  0.269542195000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 53    coordinates: [  0.159759815000000,  0.125000000000000,  0.769542195000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 54    coordinates: [  0.659759815000000,  0.125000000000000,  0.769542195000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 55    coordinates: [  0.159759815000000,  0.625000000000000,  0.769542195000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 56    coordinates: [  0.659759815000000,  0.625000000000000,  0.769542195000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 57    coordinates: [  0.340240185000000,  0.375000000000000,  0.230457805000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 58    coordinates: [  0.840240185000000,  0.375000000000000,  0.230457805000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 59    coordinates: [  0.340240185000000,  0.875000000000000,  0.230457805000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 60    coordinates: [  0.840240185000000,  0.875000000000000,  0.230457805000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 61    coordinates: [  0.340240185000000,  0.375000000000000,  0.730457805000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 62    coordinates: [  0.840240185000000,  0.375000000000000,  0.730457805000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 63    coordinates: [  0.340240185000000,  0.875000000000000,  0.730457805000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Se # 64    coordinates: [  0.840240185000000,  0.875000000000000,  0.730457805000000 ]    mass: 78.960000    reduced_to: 57  - symbol: Tl # 65    coordinates: [  0.133681280000000,  0.473656795000000,  0.331628855000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 66    coordinates: [  0.633681280000000,  0.473656795000000,  0.331628855000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 67    coordinates: [  0.133681280000000,  0.973656795000000,  0.331628855000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 68    coordinates: [  0.633681280000000,  0.973656795000000,  0.331628855000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 69    coordinates: [  0.133681280000000,  0.473656795000000,  0.831628855000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 70    coordinates: [  0.633681280000000,  0.473656795000000,  0.831628855000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 71    coordinates: [  0.133681280000000,  0.973656795000000,  0.831628855000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 72    coordinates: [  0.633681280000000,  0.973656795000000,  0.831628855000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 73    coordinates: [  0.366318720000000,  0.223656795000000,  0.168371145000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 74    coordinates: [  0.866318720000000,  0.223656795000000,  0.168371145000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 75    coordinates: [  0.366318720000000,  0.723656795000000,  0.168371145000000 ]    mass: 204.383300    reduced_to: 73  - 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