# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aa1b6808-7f3e-4d87-aea9-58767ab89a2e/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 LiHoSe2 / R-3m (166) / materials id 15796](https://mdr.nims.go.jp/datasets/a02114b7-0ae8-4228-a8f6-5e9898c74bc9)

## 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: "R-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     1.996565366666668,     1.152717549999999,     6.373310589999994 ] # a  - [    -1.996565363333331,     1.152717549999999,     6.373310589999994 ] # b  - [    -0.000000003333331,    -2.305435100000001,     6.373310589999994 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.499999990000003,  0.500000000000000 ]    mass: 6.941000  - symbol: Se # 2    coordinates: [  0.751441670000000,  0.751441670000002,  0.751441670000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.248558330000000,  0.248558340000003,  0.248558330000000 ]    mass: 78.960000  - symbol: Ho # 4    coordinates: [  1.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.250430067938196,     0.144585866892790,     0.052301441868587 ] # a*  - [    -0.250430067938196,     0.144585867616963,     0.052301441868587 ] # b*  - [     0.000000000000000,    -0.289171734509753,     0.052301441868587 ] # c*unit_cell:  lattice:  - [     3.993130730000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.996565360000000,     3.458152650000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.119931770000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.751441670000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.915225000000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.084775000000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.248558330000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.418108330000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.581891670000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Ho # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 164.930320    reduced_to: 10supercell:  lattice:  - [    11.979392189999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.989696080000000,    10.374457950000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.119931770000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Se # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.751441670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.333333333333333,  0.000000000000000,  0.751441670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 30    coordinates: [  0.666666666666667,  0.000000000000000,  0.751441670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 31    coordinates: [  0.000000000000000,  0.333333333333333,  0.751441670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 32    coordinates: [  0.333333333333333,  0.333333333333333,  0.751441670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 33    coordinates: [  0.666666666666667,  0.333333333333333,  0.751441670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 34    coordinates: [  0.000000000000000,  0.666666666666667,  0.751441670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 35    coordinates: [  0.333333333333333,  0.666666666666667,  0.751441670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 36    coordinates: [  0.666666666666667,  0.666666666666667,  0.751441670000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.915225000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.915225000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.915225000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.915225000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.915225000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.915225000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.915225000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.915225000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.915225000000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.084775000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.084775000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.084775000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.084775000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.084775000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.084775000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.084775000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.084775000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.084775000000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.248558330000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.248558330000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.248558330000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.248558330000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.248558330000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.248558330000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.248558330000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.248558330000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.248558330000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 64    coordinates: [  0.111111110000000,  0.222222223333333,  0.418108330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 65    coordinates: [  0.444444443333333,  0.222222223333333,  0.418108330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 66    coordinates: [  0.777777776666667,  0.222222223333333,  0.418108330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 67    coordinates: [  0.111111110000000,  0.555555556666667,  0.418108330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 68    coordinates: [  0.444444443333333,  0.555555556666667,  0.418108330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 69    coordinates: [  0.777777776666667,  0.555555556666667,  0.418108330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 70    coordinates: [  0.111111110000000,  0.888888890000000,  0.418108330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 71    coordinates: [  0.444444443333333,  0.888888890000000,  0.418108330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 72    coordinates: [  0.777777776666667,  0.888888890000000,  0.418108330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.581891670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.581891670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.581891670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.581891670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.581891670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.581891670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.581891670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.581891670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.581891670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Ho # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82born_effective_charge:- # 1 (Li)  - [  1.280825440000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.280825430000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.734418150000000 ]- # 2 (Se)  - [ -2.902963530000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.902963530000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.038712030000000 ]- # 3 (Se)  - [ -2.902963530000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.902963530000000, -0.000000000000001 ]  - [ -0.000000000000000,  0.000000000000000, -2.038712030000000 ]- # 4 (Ho)  - [  4.525101620000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.525101620000000,  0.000000000000001 ]  - [  0.000000000000000, -0.000000000000000,  2.343005910000000 ]dielectric_constant:  - 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