# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0658c9f6-909e-4d15-aec3-1a5a7473f8f2/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 NaHoS2 / R-3m (166) / materials id 5694](https://mdr.nims.go.jp/datasets/f56dc94b-57ca-449d-8b6b-e47229c32ac5)

## 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:  - [     1.957093450000001,     1.129928429999999,     6.581474449999994 ] # a  - [    -1.957093449999998,     1.129928429999999,     6.581474449999994 ] # b  - [     0.000000000000002,    -2.259856860000001,     6.581474449999994 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000002,  0.500000000000000 ]    mass: 22.989769  - symbol: S  # 2    coordinates: [  0.742209900000000,  0.742209910000001,  0.742209900000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.257790100000000,  0.257790090000002,  0.257790100000000 ]    mass: 32.065000  - symbol: Ho # 4    coordinates: [  1.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.255480902048903,     0.147501967595122,     0.050647212241830 ] # a*  - [    -0.255480902048903,     0.147501967595122,     0.050647212241830 ] # b*  - [     0.000000000000000,    -0.295003935190243,     0.050647212241830 ] # c*unit_cell:  lattice:  - [     3.914186900000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.957093450000000,     3.389785290000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.744423350000002 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.408876570000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.591123430000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.742209910000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.924456760000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.075543240000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.257790090000000 ]    mass: 32.065000    reduced_to: 5  - symbol: Ho # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 164.930320    reduced_to: 10  - symbol: Ho # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 10supercell:  lattice:  - [    11.742560699999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.871280349999999,    10.169355870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.744423350000002 ] # c  points:  - symbol: Na # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: S  # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.408876570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.408876570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.408876570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.408876570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.408876570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.408876570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.408876570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.408876570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.408876570000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 37    coordinates: [  0.222222223333333,  0.111111110000000,  0.591123430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.555555556666667,  0.111111110000000,  0.591123430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.888888890000000,  0.111111110000000,  0.591123430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.222222223333333,  0.444444443333333,  0.591123430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.555555556666667,  0.444444443333333,  0.591123430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.888888890000000,  0.444444443333333,  0.591123430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.222222223333333,  0.777777776666667,  0.591123430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 44    coordinates: [  0.555555556666667,  0.777777776666667,  0.591123430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 45    coordinates: [  0.888888890000000,  0.777777776666667,  0.591123430000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.742209910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.742209910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.742209910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.742209910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.742209910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.742209910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.742209910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.742209910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.742209910000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 55    coordinates: [  0.111111110000000,  0.222222223333333,  0.924456760000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 56    coordinates: [  0.444444443333333,  0.222222223333333,  0.924456760000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 57    coordinates: [  0.777777776666667,  0.222222223333333,  0.924456760000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 58    coordinates: [  0.111111110000000,  0.555555556666667,  0.924456760000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 59    coordinates: [  0.444444443333333,  0.555555556666667,  0.924456760000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 60    coordinates: [  0.777777776666667,  0.555555556666667,  0.924456760000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 61    coordinates: [  0.111111110000000,  0.888888890000000,  0.924456760000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 62    coordinates: [  0.444444443333333,  0.888888890000000,  0.924456760000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 63    coordinates: [  0.777777776666667,  0.888888890000000,  0.924456760000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 64    coordinates: [  0.222222223333333,  0.111111110000000,  0.075543240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 65    coordinates: [  0.555555556666667,  0.111111110000000,  0.075543240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 66    coordinates: [  0.888888890000000,  0.111111110000000,  0.075543240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 67    coordinates: [  0.222222223333333,  0.444444443333333,  0.075543240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 68    coordinates: [  0.555555556666667,  0.444444443333333,  0.075543240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 69    coordinates: [  0.888888890000000,  0.444444443333333,  0.075543240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 70    coordinates: [  0.222222223333333,  0.777777776666667,  0.075543240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 71    coordinates: [  0.555555556666667,  0.777777776666667,  0.075543240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 72    coordinates: [  0.888888890000000,  0.777777776666667,  0.075543240000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.257790090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.257790090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.257790090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.257790090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.257790090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.257790090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.257790090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.257790090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.257790090000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Ho # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 91    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 92    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 93    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 94    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 95    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 96    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 97    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 98    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 99    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 100    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 101    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 102    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 103    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 104    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 105    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 106    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 107    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 108    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 164.930320    reduced_to: 82born_effective_charge:- # 1 (Na)  - [  1.081453260000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  1.081453260000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.640866620000000 ]- # 2 (S)  - [ -2.749921690000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.749921700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.803390940000000 ]- # 3 (S)  - [ -2.749921690000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -2.749921700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.803390940000000 ]- # 4 (Ho)  - [  4.418390130000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.418390130000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.965915260000000 ]dielectric_constant:  - 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