# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7062ad4-c679-4d7f-856b-4007ddcf53da/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 RbNdS2 / R-3m (166) / materials id 9363](https://mdr.nims.go.jp/datasets/7a126882-0c73-44d5-945f-d799fa44be63)

## 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:  - [     2.084812853333335,     1.203667259999999,     7.605831706666659 ] # a  - [    -2.084812846666664,     1.203667259999999,     7.605831706666659 ] # b  - [    -0.000000006666664,    -2.407334520000001,     7.605831706666659 ] # c  points:  - symbol: S  # 1    coordinates: [  0.232694010000000,  0.232694010000001,  0.232694010000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.767305990000000,  0.767305980000000,  0.767305990000000 ]    mass: 32.065000  - symbol: Rb # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Nd # 4    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 144.242000  reciprocal_lattice: # without 2pi  - [     0.239829680635363,     0.138465730028442,     0.043826020110484 ] # a*  - [    -0.239829680635363,     0.138465731356770,     0.043826020110485 ] # b*  - [     0.000000000000000,    -0.276931461385212,     0.043826020110484 ] # c*unit_cell:  lattice:  - [     4.169625700000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.084812840000000,     3.611001780000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.817495120000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.100639320000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.433972650000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.767305990000000 ]    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: Nd # 10    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 10  - symbol: Nd # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 10supercell:  lattice:  - [    12.508877099999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.254438520000001,    10.833005340000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    22.817495120000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.232694010000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.100639320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.100639320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.100639320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.100639320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.100639320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.100639320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.100639320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.100639320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.100639320000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.222222223333333,  0.111111110000000,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.555555556666667,  0.111111110000000,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 21    coordinates: [  0.888888890000000,  0.111111110000000,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.222222223333333,  0.444444443333333,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 23    coordinates: [  0.555555556666667,  0.444444443333333,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 24    coordinates: [  0.888888890000000,  0.444444443333333,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 25    coordinates: [  0.222222223333333,  0.777777776666667,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.555555556666667,  0.777777776666667,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.888888890000000,  0.777777776666667,  0.566027350000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.433972650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.433972650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.433972650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.433972650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.433972650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.433972650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.433972650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.433972650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.433972650000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 37    coordinates: [  0.111111110000000,  0.222222223333333,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 38    coordinates: [  0.444444443333333,  0.222222223333333,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 39    coordinates: [  0.777777776666667,  0.222222223333333,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 40    coordinates: [  0.111111110000000,  0.555555556666667,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 41    coordinates: [  0.444444443333333,  0.555555556666667,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.777777776666667,  0.555555556666667,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 43    coordinates: [  0.111111110000000,  0.888888890000000,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 44    coordinates: [  0.444444443333333,  0.888888890000000,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 45    coordinates: [  0.777777776666667,  0.888888890000000,  0.899360680000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.767305990000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.767305990000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.767305990000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.767305990000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.767305990000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.767305990000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.767305990000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.767305990000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.767305990000000 ]    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: Nd # 82    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 83    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 84    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 85    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 86    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 87    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 88    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 89    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 90    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 100    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 101    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 102    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 103    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 104    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 105    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 106    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 107    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82  - symbol: Nd # 108    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 144.242000    reduced_to: 82born_effective_charge:- # 1 (S)  - [ -2.842164300000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.842164300000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.911248520000000 ]- # 2 (S)  - [ -2.842164300000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.842164300000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -1.911248520000000 ]- # 3 (Rb)  - [  1.054417610000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.054417610000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.859489990000000 ]- # 4 (Nd)  - [  4.629910990000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.629910990000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.963007050000000 ]dielectric_constant:  - [  5.661741710000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.661741700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.242279260000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0497259600000000,  0.0003353800000000,  0.0003284900000000 ]  - [   0.0051485000000000,  0.0007608800000000, -0.0003118300000000 ]  - [   0.0050899000000000, -0.0007511100000000,  0.0002591400000000 ]  - [   0.0001906500000000, -0.0020815100000000,  0.0003686200000000 ]  - [   0.0001879500000000,  0.0020989400000000, -0.0004235900000000 ]  - [   0.0006896100000000,  0.0000005000000000, -0.0000314700000000 ]  - [   0.0001942400000000, -0.0036200600000000,  0.0000854900000000 ]  - [   0.0006895200000000, -0.0000040100000000, -0.0000303000000000 ]  - [   0.0001843900000000,  0.0035843000000000, -0.0001361100000000 ]  - [   0.0009179700000000,  0.0025953900000000, -0.0034114400000000 ]  - 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