# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b609d774-f7af-4d78-9f40-591b39143044/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 LiErSe2 / R-3m (166) / materials id 15797](https://mdr.nims.go.jp/datasets/89644930-36d4-4638-8910-c6bbb0ca8cf7)

## 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:  - [     1.988456986666669,     1.148036176666665,     6.370640513333327 ] # a  - [    -1.988456983333331,     1.148036176666665,     6.370640513333327 ] # b  - [    -0.000000003333331,    -2.296072353333334,     6.370640513333327 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.499999990000003,  0.500000000000000 ]    mass: 6.941000  - symbol: Se # 2    coordinates: [  0.248848240000000,  0.248848250000003,  0.248848240000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.751151760000000,  0.751151760000002,  0.751151760000000 ]    mass: 78.960000  - symbol: Er # 4    coordinates: [  1.000000000000000,  0.000000010000002,  0.000000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.251451252791370,     0.145175447982397,     0.052323362562318 ] # a*  - [    -0.251451252791370,     0.145175448712488,     0.052323362562318 ] # b*  - [    -0.000000000000000,    -0.290350896694884,     0.052323362562318 ] # c*unit_cell:  lattice:  - [     3.976913970000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.988456980000000,     3.444108530000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.111921540000001 ] # 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: [  0.333333330000000,  0.666666670000000,  0.915514910000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.751151760000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.248848240000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.084485090000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.582181570000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.417818430000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Er # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 167.259000    reduced_to: 10supercell:  lattice:  - [    11.930741910000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.965370940000000,    10.332325590000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.111921540000001 ] # 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: [  0.111111110000000,  0.222222223333333,  0.915514910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.915514910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.915514910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.915514910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.915514910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.915514910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.915514910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.915514910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.915514910000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.751151760000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.751151760000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.751151760000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.751151760000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.751151760000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.751151760000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.751151760000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.751151760000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.751151760000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.248848240000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.248848240000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.248848240000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.248848240000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.248848240000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.248848240000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.248848240000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.248848240000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.248848240000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.084485090000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.084485090000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.084485090000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.084485090000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.084485090000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.084485090000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.084485090000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.084485090000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.084485090000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.582181570000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.582181570000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.582181570000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.582181570000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.582181570000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.582181570000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.582181570000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.582181570000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.582181570000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.417818430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.417818430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.417818430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.417818430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.417818430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.417818430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.417818430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.417818430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.417818430000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Er # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82born_effective_charge:- # 1 (Li)  - [  1.278500830000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.278500830000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.737902420000000 ]- # 2 (Se)  - [ -2.884101600000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.884101600000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.024833450000000 ]- # 3 (Se)  - [ -2.884101600000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.884101600000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -2.024833450000000 ]- # 4 (Er)  - [  4.489702370000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.489702370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.311764480000000 ]dielectric_constant:  - 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