# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc74105e-fcee-4a6c-a8ce-d0855343dc6b/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 HoBi2IO4 / P4/mmm (123) / materials id 551101](https://mdr.nims.go.jp/datasets/9ea590b7-07ca-498a-9039-919e62139aa3)

## 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: "P4/mmm"  number: 123  Hall_symbol: "-P 4 2"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.885323210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.885323210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.477325150000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.142079870000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.857920130000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.857920130000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.142079870000000 ]    mass: 15.999400  - symbol: Ho # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.259502110000000 ]    mass: 208.980400  - symbol: Bi # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.740497890000000 ]    mass: 208.980400  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.257378844937845,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.257378844937845,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.105515003882715 ] # c*unit_cell:  lattice:  - [     3.885323210000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.885323210000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.477325150000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.142079870000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.857920130000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.857920130000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.142079870000000 ]    mass: 15.999400    reduced_to: 4  - symbol: Ho # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.259502110000000 ]    mass: 208.980400    reduced_to: 6  - symbol: Bi # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.740497890000000 ]    mass: 208.980400    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 8supercell:  lattice:  - [    11.655969630000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.655969630000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    18.954650300000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.166666666666667,  0.071039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333333333333,  0.166666666666667,  0.071039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.666666666666667,  0.166666666666667,  0.071039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.071039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.333333333333333,  0.500000000000000,  0.071039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.666666666666667,  0.500000000000000,  0.071039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.833333333333333,  0.071039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.333333333333333,  0.833333333333333,  0.071039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.666666666666667,  0.833333333333333,  0.071039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.166666666666667,  0.571039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.333333333333333,  0.166666666666667,  0.571039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.666666666666667,  0.166666666666667,  0.571039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.571039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.333333333333333,  0.500000000000000,  0.571039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.666666666666667,  0.500000000000000,  0.571039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.000000000000000,  0.833333333333333,  0.571039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.333333333333333,  0.833333333333333,  0.571039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.666666666666667,  0.833333333333333,  0.571039935000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.166666666666667,  0.000000000000000,  0.428960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.428960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.833333333333333,  0.000000000000000,  0.428960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.166666666666667,  0.333333333333333,  0.428960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.333333333333333,  0.428960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 24    coordinates: [  0.833333333333333,  0.333333333333333,  0.428960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 25    coordinates: [  0.166666666666667,  0.666666666666667,  0.428960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.666666666666667,  0.428960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 27    coordinates: [  0.833333333333333,  0.666666666666667,  0.428960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 28    coordinates: [  0.166666666666667,  0.000000000000000,  0.928960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.928960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 30    coordinates: [  0.833333333333333,  0.000000000000000,  0.928960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 31    coordinates: [  0.166666666666667,  0.333333333333333,  0.928960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.333333333333333,  0.928960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 33    coordinates: [  0.833333333333333,  0.333333333333333,  0.928960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.166666666666667,  0.666666666666667,  0.928960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.666666666666667,  0.928960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 36    coordinates: [  0.833333333333333,  0.666666666666667,  0.928960065000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.166666666666667,  0.428960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.166666666666667,  0.428960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.166666666666667,  0.428960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.428960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.500000000000000,  0.428960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.500000000000000,  0.428960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.833333333333333,  0.428960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.833333333333333,  0.428960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.833333333333333,  0.428960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.166666666666667,  0.928960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.166666666666667,  0.928960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.166666666666667,  0.928960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.928960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.500000000000000,  0.928960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.500000000000000,  0.928960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.833333333333333,  0.928960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.833333333333333,  0.928960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.833333333333333,  0.928960065000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.000000000000000,  0.071039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.071039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.000000000000000,  0.071039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.333333333333333,  0.071039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.333333333333333,  0.071039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.333333333333333,  0.071039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.666666666666667,  0.071039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.666666666666667,  0.071039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.666666666666667,  0.071039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.166666666666667,  0.000000000000000,  0.571039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.571039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 66    coordinates: [  0.833333333333333,  0.000000000000000,  0.571039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 67    coordinates: [  0.166666666666667,  0.333333333333333,  0.571039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.333333333333333,  0.571039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.833333333333333,  0.333333333333333,  0.571039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.166666666666667,  0.666666666666667,  0.571039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.666666666666667,  0.571039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.833333333333333,  0.666666666666667,  0.571039935000000 ]    mass: 15.999400    reduced_to: 55  - symbol: Ho # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 164.930320    reduced_to: 73  - 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symbol: Bi # 126    coordinates: [  0.833333333333333,  0.833333333333333,  0.870248945000000 ]    mass: 208.980400    reduced_to: 109  - symbol: I  # 127    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 128    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 129    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 130    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 131    coordinates: [  0.333333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 132    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 133    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 134    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 135    coordinates: [  0.666666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 136    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 137    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 138    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 139    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 140    coordinates: [  0.333333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 141    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 142    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 143    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127  - symbol: I  # 144    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 126.904470    reduced_to: 127born_effective_charge:- # 1 (O)  - [ -4.016591690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.184974910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.481523650000000 ]- # 2 (O)  - [ -2.184974910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -4.016591690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.481523650000000 ]- # 3 (O)  - [ -4.016591690000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.184974910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.481523650000000 ]- # 4 (O)  - [ -2.184974910000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -4.016591690000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.481523650000000 ]- # 5 (Ho)  - [  3.758768080000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.758768080000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.905879340000000 ]- # 6 (Bi)  - [  5.380708480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.380708480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.925613140000000 ]- # 7 (Bi)  - [  5.380708480000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.380708480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.925613140000000 ]- # 8 (I)  - [ -2.117051840000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.117051840000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.831011020000000 ]dielectric_constant:  - 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