# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/211d0d7f-3221-4c7f-acad-06e1580de6b8/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 KDyS2 / R-3m (166) / materials id 15785](https://mdr.nims.go.jp/datasets/985eeed7-ed68-4c01-ac39-33f31e65ab89)

## 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:  - [     1.998505636666668,     1.153837766666665,     7.287161386666659 ] # a  - [    -1.998505633333331,     1.153837766666665,     7.287161386666659 ] # b  - [    -0.000000003333331,    -2.307675533333335,     7.287161386666659 ] # c  points:  - symbol: S  # 1    coordinates: [  0.733874440000000,  0.733874430000000,  0.733874440000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.266125560000000,  0.266125560000001,  0.266125560000000 ]    mass: 32.065000  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Dy # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000  reciprocal_lattice: # without 2pi  - [     0.250186935299785,     0.144445494041310,     0.045742548524208 ] # a*  - [    -0.250186935299785,     0.144445494764078,     0.045742548524208 ] # b*  - [    -0.000000000000000,    -0.288890988805387,     0.045742548524208 ] # c*unit_cell:  lattice:  - [     3.997011270000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.998505630000000,     3.461513300000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.861484160000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.266125560000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.599458890000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.932792230000000 ]    mass: 32.065000    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 7  - 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:  - [    11.991033809999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.995516889999999,    10.384539900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.861484160000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.222222223333333,  0.111111110000000,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.555555556666667,  0.111111110000000,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.888888890000000,  0.111111110000000,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.222222223333333,  0.444444443333333,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.555555556666667,  0.444444443333333,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.888888890000000,  0.444444443333333,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.222222223333333,  0.777777776666667,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.555555556666667,  0.777777776666667,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.888888890000000,  0.777777776666667,  0.067207770000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.266125560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.333333333333333,  0.000000000000000,  0.266125560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.666666666666667,  0.000000000000000,  0.266125560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.333333333333333,  0.266125560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.333333333333333,  0.333333333333333,  0.266125560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.666666666666667,  0.333333333333333,  0.266125560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.666666666666667,  0.266125560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.333333333333333,  0.666666666666667,  0.266125560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.666666666666667,  0.666666666666667,  0.266125560000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.400541110000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.222222223333333,  0.111111110000000,  0.599458890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 29    coordinates: [  0.555555556666667,  0.111111110000000,  0.599458890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 30    coordinates: [  0.888888890000000,  0.111111110000000,  0.599458890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.222222223333333,  0.444444443333333,  0.599458890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 32    coordinates: [  0.555555556666667,  0.444444443333333,  0.599458890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 33    coordinates: [  0.888888890000000,  0.444444443333333,  0.599458890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 34    coordinates: [  0.222222223333333,  0.777777776666667,  0.599458890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.555555556666667,  0.777777776666667,  0.599458890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.888888890000000,  0.777777776666667,  0.599458890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.733874440000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.111111110000000,  0.222222223333333,  0.932792230000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.444444443333333,  0.222222223333333,  0.932792230000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 48    coordinates: [  0.777777776666667,  0.222222223333333,  0.932792230000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 49    coordinates: [  0.111111110000000,  0.555555556666667,  0.932792230000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 50    coordinates: [  0.444444443333333,  0.555555556666667,  0.932792230000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.777777776666667,  0.555555556666667,  0.932792230000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 52    coordinates: [  0.111111110000000,  0.888888890000000,  0.932792230000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 53    coordinates: [  0.444444443333333,  0.888888890000000,  0.932792230000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 54    coordinates: [  0.777777776666667,  0.888888890000000,  0.932792230000000 ]    mass: 32.065000    reduced_to: 10  - symbol: K  # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 73    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 74    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 75    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 76    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 77    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 78    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 79    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 80    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 81    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - 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 (S)  - [ -2.740082390000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.740082390000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.800281680000000 ]- # 2 (S)  - [ -2.740082390000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.740082390000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.800281680000000 ]- # 3 (K)  - [  1.033271680000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.033271680000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.772799900000000 ]- # 4 (Dy)  - [  4.446893100000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.446893100000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.827763460000000 ]dielectric_constant:  - [  5.671879270000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.671879270000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.150842710000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0569353000000000,  0.0003632500000000,  0.0003991600000000 ]  - [   0.0060634900000000,  0.0006780600000000, -0.0005021800000000 ]  - [   0.0060192900000000, -0.0006699100000000,  0.0005304300000000 ]  - [   0.0004428500000000, -0.0025657300000000,  0.0004831300000000 ]  - [   0.0004269200000000,  0.0025604700000000, -0.0004540000000000 ]  - [   0.0006824900000000,  0.0000003500000000,  0.0000145300000000 ]  - [   0.0004328800000000, -0.0039177100000000, -0.0000302600000000 ]  - [   0.0006824900000000, -0.0000042000000000,  0.0000147800000000 ]  - [   0.0004365700000000,  0.0039044400000000,  0.0000634000000000 ]  - [  -0.0000868100000000,  0.0001957500000000, -0.0007199500000000 ]  - 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