# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/84eb4456-1391-4197-9527-c8a05db365de/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 RbErS2 / R-3m (166) / materials id 9367](https://mdr.nims.go.jp/datasets/437e876f-6098-475c-a52a-de259921c4d0)

## 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:  - [     1.992544356666669,     1.150396016666666,     7.579177473333326 ] # a  - [    -1.992544353333331,     1.150396016666666,     7.579177473333326 ] # b  - [    -0.000000003333331,    -2.300792033333334,     7.579177473333326 ] # c  points:  - symbol: S  # 1    coordinates: [  0.230307720000000,  0.230307720000001,  0.230307720000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.769692280000000,  0.769692270000000,  0.769692280000000 ]    mass: 32.065000  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Er # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [     0.250935442789679,     0.144877645466269,     0.043980146197412 ] # a*  - [    -0.250935442789679,     0.144877646193367,     0.043980146197412 ] # b*  - [     0.000000000000000,    -0.289755291659636,     0.043980146197412 ] # c*unit_cell:  lattice:  - [     3.985088710000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.992544350000000,     3.451188050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.737532420000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.103025610000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.436358940000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.769692280000000 ]    mass: 32.065000    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Rb # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 7  - symbol: Er # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 167.259000    reduced_to: 10supercell:  lattice:  - [    11.955266130000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.977633050000000,    10.353564150000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.737532420000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.230307720000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.103025610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.103025610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.103025610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.103025610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.103025610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.103025610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.103025610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.103025610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.103025610000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.563641060000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.436358940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.436358940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.436358940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.436358940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.436358940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.436358940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.436358940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.436358940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.436358940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.896974390000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.769692280000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.769692280000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.769692280000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.769692280000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.769692280000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.769692280000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.769692280000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.769692280000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.769692280000000 ]    mass: 32.065000    reduced_to: 10  - symbol: Rb # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 56    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 57    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 58    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 59    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 60    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 61    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 62    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 63    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Rb # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 55  - symbol: Er # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82  - symbol: Er # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 167.259000    reduced_to: 82born_effective_charge:- # 1 (S)  - [ -2.720744740000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.720744740000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.892242500000000 ]- # 2 (S)  - [ -2.720744740000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.720744740000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.892242500000000 ]- # 3 (Rb)  - [  1.053296090000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.053296090000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.924662250000000 ]- # 4 (Er)  - [  4.388193390000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.388193390000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.859822750000000 ]dielectric_constant:  - [  5.568818400000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.568818400000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.359753570000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0569686700000000,  0.0003743300000000,  0.0003799000000000 ]  - [   0.0060355700000000,  0.0006331600000000, -0.0004886000000000 ]  - [   0.0059895700000000, -0.0006259400000000,  0.0004499800000000 ]  - [   0.0004661200000000, -0.0025782900000000,  0.0004201900000000 ]  - [   0.0004517500000000,  0.0025751600000000, -0.0004554500000000 ]  - [   0.0006704300000000,  0.0000009400000000, -0.0000208400000000 ]  - [   0.0004578700000000, -0.0038427700000000, -0.0000487800000000 ]  - [   0.0006693100000000, -0.0000033400000000, -0.0000182500000000 ]  - [   0.0004600200000000,  0.0038297700000000,  0.0000161400000000 ]  - [   0.0015001800000000,  0.0027888100000000, -0.0043702300000000 ]  - 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