# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4a55e4ef-f859-43c5-bb38-7388ac7dbbf8/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 LiDySe2 / R-3m (166) / materials id 15795](https://mdr.nims.go.jp/datasets/06704b1b-3e1c-4eae-89e7-d9bc024f846c)

## 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:  - [     2.005075490000002,     1.157630873333332,     6.376596559999992 ] # a  - [    -2.005075489999998,     1.157630873333332,     6.376596559999992 ] # b  - [     0.000000000000002,    -2.315261746666668,     6.376596559999992 ] # c  points:  - symbol: Li # 1    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 6.941000  - symbol: Se # 2    coordinates: [  0.751740660000000,  0.751740650000000,  0.751740660000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.248259340000000,  0.248259340000001,  0.248259340000000 ]    mass: 78.960000  - symbol: Dy # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [     0.249367169711899,     0.143972202630325,     0.052274490035062 ] # a*  - [    -0.249367169711899,     0.143972202630325,     0.052274490035063 ] # b*  - [    -0.000000000000000,    -0.287944405260650,     0.052274490035062 ] # c*unit_cell:  lattice:  - [     4.010150980000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.005075490000000,     3.472892620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.129789679999998 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Se # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.085073990000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.248259340000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.418407330000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.581592670000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.751740660000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.914926010000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Dy # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 162.500000    reduced_to: 10  - symbol: Dy # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 162.500000    reduced_to: 10supercell:  lattice:  - [    12.030452940000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.015226470000000,    10.418677860000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.129789679999998 ] # c  points:  - symbol: Li # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Se # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.085073990000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.085073990000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.085073990000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.085073990000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.085073990000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.085073990000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.085073990000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.085073990000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.085073990000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.248259340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.248259340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.248259340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.248259340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.248259340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.248259340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.248259340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.248259340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.248259340000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.418407330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.418407330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.418407330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.418407330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.418407330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.418407330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.418407330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.418407330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.418407330000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.581592670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.581592670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.581592670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.581592670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.581592670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.581592670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.581592670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.581592670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.581592670000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.751740660000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.751740660000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.751740660000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.751740660000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.751740660000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.751740660000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.751740660000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.751740660000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.751740660000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.914926010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.914926010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.914926010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.914926010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.914926010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.914926010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.914926010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.914926010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.914926010000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Dy # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 91    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 92    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 93    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 94    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 95    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 96    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 97    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 98    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 99    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 100    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 101    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 162.500000    reduced_to: 82  - symbol: Dy # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 162.500000    reduced_to: 82born_effective_charge:- # 1 (Li)  - [  1.283448660000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.283448660000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.731137320000000 ]- # 2 (Se)  - [ -2.919974310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.919974310000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.052725820000000 ]- # 3 (Se)  - [ -2.919974310000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.919974310000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -2.052725820000000 ]- # 4 (Dy)  - [  4.556499960000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.556499960000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.374314310000000 ]dielectric_constant:  - 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