# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0567cba-b9cd-4b84-8d18-e920e1715b4c/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 KHoO2 / R-3m (166) / materials id 754883](https://mdr.nims.go.jp/datasets/9c6cdf76-07fd-4c1b-af15-988c4d8b21f9)

## 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:  - [     1.711677103333335,     0.988237239999999,     6.192336193333327 ] # a  - [    -1.711677106666665,     0.988237239999999,     6.192336193333327 ] # b  - [     0.000000003333335,    -1.976474480000001,     6.192336193333327 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: Ho # 2    coordinates: [  0.500000000000000,  0.500000010000000,  0.500000000000000 ]    mass: 164.930320  - symbol: O  # 3    coordinates: [  0.772081040000000,  0.772081030000000,  0.772081040000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.227918960000000,  0.227918960000001,  0.227918960000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.292111168946201,     0.168650462062651,     0.053829979982708 ] # a*  - [    -0.292111168946201,     0.168650461077357,     0.053829979982708 ] # b*  - [     0.000000000000000,    -0.337300923140008,     0.053829979982708 ] # c*unit_cell:  lattice:  - [     3.423354210000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -1.711677110000000,     2.964711720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.577008580000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Ho # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Ho # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 164.930320    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.105414370000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.227918960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.438747710000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.561252290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.772081040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.894585630000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    10.270062630000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.135031329999999,     8.894135159999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.577008580000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.222222223333333,  0.111111110000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.555555556666667,  0.111111110000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.888888890000000,  0.111111110000000,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.222222223333333,  0.444444443333333,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.555555556666667,  0.444444443333333,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 15    coordinates: [  0.888888890000000,  0.444444443333333,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 16    coordinates: [  0.222222223333333,  0.777777776666667,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 17    coordinates: [  0.555555556666667,  0.777777776666667,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.888888890000000,  0.777777776666667,  0.333333330000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.111111110000000,  0.222222223333333,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.444444443333333,  0.222222223333333,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.777777776666667,  0.222222223333333,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 22    coordinates: [  0.111111110000000,  0.555555556666667,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 23    coordinates: [  0.444444443333333,  0.555555556666667,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 24    coordinates: [  0.777777776666667,  0.555555556666667,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 25    coordinates: [  0.111111110000000,  0.888888890000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.444444443333333,  0.888888890000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.777777776666667,  0.888888890000000,  0.666666670000000 ]    mass: 39.098300    reduced_to: 1  - symbol: Ho # 28    coordinates: [  0.111111110000000,  0.222222223333333,  0.166666670000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 29    coordinates: [  0.444444443333333,  0.222222223333333,  0.166666670000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 30    coordinates: [  0.777777776666667,  0.222222223333333,  0.166666670000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 31    coordinates: [  0.111111110000000,  0.555555556666667,  0.166666670000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 32    coordinates: [  0.444444443333333,  0.555555556666667,  0.166666670000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 33    coordinates: [  0.777777776666667,  0.555555556666667,  0.166666670000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 34    coordinates: [  0.111111110000000,  0.888888890000000,  0.166666670000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 35    coordinates: [  0.444444443333333,  0.888888890000000,  0.166666670000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 36    coordinates: [  0.777777776666667,  0.888888890000000,  0.166666670000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 46    coordinates: [  0.222222223333333,  0.111111110000000,  0.833333330000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 47    coordinates: [  0.555555556666667,  0.111111110000000,  0.833333330000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 48    coordinates: [  0.888888890000000,  0.111111110000000,  0.833333330000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 49    coordinates: [  0.222222223333333,  0.444444443333333,  0.833333330000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 50    coordinates: [  0.555555556666667,  0.444444443333333,  0.833333330000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 51    coordinates: [  0.888888890000000,  0.444444443333333,  0.833333330000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 52    coordinates: [  0.222222223333333,  0.777777776666667,  0.833333330000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 53    coordinates: [  0.555555556666667,  0.777777776666667,  0.833333330000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 54    coordinates: [  0.888888890000000,  0.777777776666667,  0.833333330000000 ]    mass: 164.930320    reduced_to: 28  - symbol: O  # 55    coordinates: [  0.222222223333333,  0.111111110000000,  0.105414370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.555555556666667,  0.111111110000000,  0.105414370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.888888890000000,  0.111111110000000,  0.105414370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.222222223333333,  0.444444443333333,  0.105414370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.555555556666667,  0.444444443333333,  0.105414370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.888888890000000,  0.444444443333333,  0.105414370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.222222223333333,  0.777777776666667,  0.105414370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.555555556666667,  0.777777776666667,  0.105414370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.888888890000000,  0.777777776666667,  0.105414370000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.227918960000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 65    coordinates: [  0.333333333333333,  0.000000000000000,  0.227918960000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 66    coordinates: [  0.666666666666667,  0.000000000000000,  0.227918960000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.333333333333333,  0.227918960000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 68    coordinates: [  0.333333333333333,  0.333333333333333,  0.227918960000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 69    coordinates: [  0.666666666666667,  0.333333333333333,  0.227918960000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 70    coordinates: [  0.000000000000000,  0.666666666666667,  0.227918960000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 71    coordinates: [  0.333333333333333,  0.666666666666667,  0.227918960000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 72    coordinates: [  0.666666666666667,  0.666666666666667,  0.227918960000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 73    coordinates: [  0.111111110000000,  0.222222223333333,  0.438747710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 74    coordinates: [  0.444444443333333,  0.222222223333333,  0.438747710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 75    coordinates: [  0.777777776666667,  0.222222223333333,  0.438747710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 76    coordinates: [  0.111111110000000,  0.555555556666667,  0.438747710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 77    coordinates: [  0.444444443333333,  0.555555556666667,  0.438747710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 78    coordinates: [  0.777777776666667,  0.555555556666667,  0.438747710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 79    coordinates: [  0.111111110000000,  0.888888890000000,  0.438747710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 80    coordinates: [  0.444444443333333,  0.888888890000000,  0.438747710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 81    coordinates: [  0.777777776666667,  0.888888890000000,  0.438747710000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 82    coordinates: [  0.222222223333333,  0.111111110000000,  0.561252290000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 83    coordinates: [  0.555555556666667,  0.111111110000000,  0.561252290000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 84    coordinates: [  0.888888890000000,  0.111111110000000,  0.561252290000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 85    coordinates: [  0.222222223333333,  0.444444443333333,  0.561252290000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 86    coordinates: [  0.555555556666667,  0.444444443333333,  0.561252290000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 87    coordinates: [  0.888888890000000,  0.444444443333333,  0.561252290000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 88    coordinates: [  0.222222223333333,  0.777777776666667,  0.561252290000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 89    coordinates: [  0.555555556666667,  0.777777776666667,  0.561252290000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 90    coordinates: [  0.888888890000000,  0.777777776666667,  0.561252290000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 91    coordinates: [  0.000000000000000,  0.000000000000000,  0.772081040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 92    coordinates: [  0.333333333333333,  0.000000000000000,  0.772081040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 93    coordinates: [  0.666666666666667,  0.000000000000000,  0.772081040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 94    coordinates: [  0.000000000000000,  0.333333333333333,  0.772081040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 95    coordinates: [  0.333333333333333,  0.333333333333333,  0.772081040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 96    coordinates: [  0.666666666666667,  0.333333333333333,  0.772081040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.666666666666667,  0.772081040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 98    coordinates: [  0.333333333333333,  0.666666666666667,  0.772081040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 99    coordinates: [  0.666666666666667,  0.666666666666667,  0.772081040000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 100    coordinates: [  0.111111110000000,  0.222222223333333,  0.894585630000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 101    coordinates: [  0.444444443333333,  0.222222223333333,  0.894585630000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 102    coordinates: [  0.777777776666667,  0.222222223333333,  0.894585630000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 103    coordinates: [  0.111111110000000,  0.555555556666667,  0.894585630000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 104    coordinates: [  0.444444443333333,  0.555555556666667,  0.894585630000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 105    coordinates: [  0.777777776666667,  0.555555556666667,  0.894585630000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 106    coordinates: [  0.111111110000000,  0.888888890000000,  0.894585630000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 107    coordinates: [  0.444444443333333,  0.888888890000000,  0.894585630000000 ]    mass: 15.999400    reduced_to: 64  - symbol: O  # 108    coordinates: [  0.777777776666667,  0.888888890000000,  0.894585630000000 ]    mass: 15.999400    reduced_to: 64born_effective_charge:- # 1 (K)  - [  1.037591760000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.037591760000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  1.574110990000000 ]- # 2 (Ho)  - [  4.207458100000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.207458100000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  2.332001530000000 ]- # 3 (O)  - [ -2.622524930000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.622524930000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.953056260000000 ]- # 4 (O)  - [ -2.622524930000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -2.622524930000000,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000, -1.953056260000000 ]dielectric_constant:  - [  3.831097090000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.831097090000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.267655300000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0301432300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0065692300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0064756400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005116700000000, -0.0034647400000000,  0.0001011700000000 ]  - [   0.0005011700000000,  0.0034810100000000, -0.0001021600000000 ]  - [   0.0005017100000000,  0.0000019400000000,  0.0000018900000000 ]  - [   0.0005011700000000, -0.0034810100000000,  0.0001021600000000 ]  - [   0.0005017100000000, -0.0000019400000000, -0.0000018900000000 ]  - [   0.0005116700000000,  0.0034647400000000, -0.0001011700000000 ]  - [  -0.0000292300000000,  0.0000150800000000,  0.0000745600000000 ]  - 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