# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/761efb68-bff2-4e62-8753-fd7d5f98faa6/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 KErS2 / R-3m (166) / materials id 4326](https://mdr.nims.go.jp/datasets/85feb4d2-eda0-43c5-9ab6-f2fe70bd86ff)

## 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:  - [     1.980622083333335,     1.143512696666666,     7.282450133333326 ] # a  - [    -1.980622086666665,     1.143512696666666,     7.282450133333326 ] # b  - [     0.000000003333335,    -2.287025393333334,     7.282450133333326 ] # c  points:  - symbol: S  # 1    coordinates: [  0.733372240000000,  0.733372250000001,  0.733372240000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.266627760000000,  0.266627750000002,  0.266627760000000 ]    mass: 32.065000  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 39.098300  - symbol: Er # 4    coordinates: [  1.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.252445937963981,     0.145749730259439,     0.045772140863361 ] # a*  - [    -0.252445937963981,     0.145749729523560,     0.045772140863361 ] # b*  - [    -0.000000000000000,    -0.291499459782999,     0.045772140863361 ] # c*unit_cell:  lattice:  - [     3.961244170000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.980622090000000,     3.430538090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.847350400000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.599961090000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.933294430000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.266627760000000 ]    mass: 32.065000    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Er # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 10supercell:  lattice:  - [    11.883732510000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.941866270000000,    10.291614270000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    21.847350400000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.111111110000000,  0.222222223333333,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.444444443333333,  0.222222223333333,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.777777776666667,  0.222222223333333,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.111111110000000,  0.555555556666667,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.444444443333333,  0.555555556666667,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.777777776666667,  0.555555556666667,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.111111110000000,  0.888888890000000,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.444444443333333,  0.888888890000000,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.777777776666667,  0.888888890000000,  0.400038910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.599961090000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.599961090000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.599961090000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.599961090000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.599961090000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.599961090000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.599961090000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.599961090000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.599961090000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.000000000000000,  0.000000000000000,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.333333333333333,  0.000000000000000,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.666666666666667,  0.000000000000000,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.000000000000000,  0.333333333333333,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.333333333333333,  0.333333333333333,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.666666666666667,  0.333333333333333,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.000000000000000,  0.666666666666667,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.333333333333333,  0.666666666666667,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.666666666666667,  0.666666666666667,  0.733372240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.933294430000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.933294430000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.933294430000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.933294430000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.933294430000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.933294430000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.933294430000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.933294430000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.933294430000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.066705570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.266627760000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.266627760000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.266627760000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.266627760000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.266627760000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.266627760000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.266627760000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.266627760000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.266627760000000 ]    mass: 32.065000    reduced_to: 10  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 39.098300    reduced_to: 55  - symbol: Er # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 167.259000    reduced_to: 82born_effective_charge:- # 1 (S)  - [ -2.708251400000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.708251400000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.792520130000000 ]- # 2 (S)  - [ -2.708251400000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.708251400000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.792520130000000 ]- # 3 (K)  - [  1.032595690000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.032595690000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.779454030000000 ]- # 4 (Er)  - [  4.383907110000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  4.383907110000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.805586230000000 ]dielectric_constant:  - [  5.632403870000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.632403870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.160217140000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0586719900000000,  0.0003726300000000,  0.0003627200000000 ]  - [   0.0062675400000000,  0.0006290400000000, -0.0006143000000000 ]  - [   0.0062209400000000, -0.0006219100000000,  0.0005345400000000 ]  - [   0.0005081900000000, -0.0026914800000000,  0.0004428700000000 ]  - [   0.0004934800000000,  0.0026874900000000, -0.0005218300000000 ]  - [   0.0006797800000000,  0.0000018900000000, -0.0000407000000000 ]  - [   0.0004997900000000, -0.0039480800000000, -0.0001299700000000 ]  - [   0.0006780100000000, -0.0000043000000000, -0.0000397500000000 ]  - [   0.0005035300000000,  0.0039346100000000,  0.0000543800000000 ]  - [  -0.0000915400000000, -0.0001934800000000,  0.0007294500000000 ]  - 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