# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43386527-8369-4ab8-860a-6fe7d27db202/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 HoSeO3F / P2_1/c (14) / materials id 558538](https://mdr.nims.go.jp/datasets/eccb83b4-939f-425c-a5ee-39b2e9c25d5a)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.541966230000000,     0.000000000000000,    -0.030126090000000 ] # a  - [     0.000000000000000,     6.795398690000000,     0.000000000000000 ] # b  - [    -1.093852970000000,     0.000000000000000,     7.003238530000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.862339030000000,  0.858219070000000,  0.176309010000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.137660970000000,  0.141780930000000,  0.823690990000000 ]    mass: 164.930320  - symbol: Ho # 3    coordinates: [  0.137660970000000,  0.358219070000000,  0.323690990000000 ]    mass: 164.930320  - symbol: Ho # 4    coordinates: [  0.862339030000000,  0.641780930000000,  0.676309010000000 ]    mass: 164.930320  - symbol: Se # 5    coordinates: [  0.355785500000000,  0.616657850000000,  0.792367270000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.644214500000000,  0.383342150000000,  0.207632730000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.644214500000000,  0.116657850000000,  0.707632730000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.355785500000000,  0.883342150000000,  0.292367270000000 ]    mass: 78.960000  - symbol: O  # 9    coordinates: [  0.824574210000000,  0.305193710000000,  0.715764350000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.514603270000000,  0.810180870000000,  0.137022940000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.825856130000000,  0.535851540000000,  0.352146110000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.514603270000000,  0.689819130000000,  0.637022940000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.175425790000000,  0.805193710000000,  0.784235650000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.824574210000000,  0.194806290000000,  0.215764350000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.485396730000000,  0.310180870000000,  0.362977060000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.485396730000000,  0.189819130000000,  0.862977060000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.175425790000000,  0.694806290000000,  0.284235650000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.825856130000000,  0.964148460000000,  0.852146110000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.174143870000000,  0.035851540000000,  0.147853890000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.174143870000000,  0.464148460000000,  0.647853890000000 ]    mass: 15.999400  - symbol: F  # 21    coordinates: [  0.171451320000000,  0.389496640000000,  0.023877840000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.828548680000000,  0.610503360000000,  0.976122160000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.828548680000000,  0.889496640000000,  0.476122160000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.171451320000000,  0.110503360000000,  0.523877840000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.152969268990154,     0.000000000000000,     0.023892644593902 ] # a*  - [     0.000000000000000,     0.147158400208598,     0.000000000000000 ] # b*  - [     0.000658033557631,     0.000000000000000,     0.142893860843745 ] # c*unit_cell:  lattice:  - [     6.541966230000000,     0.000000000000000,    -0.030126090000000 ] # a  - [     0.000000000000000,     6.795398690000000,     0.000000000000000 ] # b  - [    -1.093852970000000,     0.000000000000000,     7.003238530000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.862339030000000,  0.858219070000000,  0.176309010000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.137660970000000,  0.141780930000000,  0.823690990000000 ]    mass: 164.930320    reduced_to: 2  - symbol: Ho # 3    coordinates: [  0.137660970000000,  0.358219070000000,  0.323690990000000 ]    mass: 164.930320    reduced_to: 3  - symbol: Ho # 4    coordinates: [  0.862339030000000,  0.641780930000000,  0.676309010000000 ]    mass: 164.930320    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.355785500000000,  0.616657850000000,  0.792367270000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.644214500000000,  0.383342150000000,  0.207632730000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.644214500000000,  0.116657850000000,  0.707632730000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.355785500000000,  0.883342150000000,  0.292367270000000 ]    mass: 78.960000    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.824574210000000,  0.305193710000000,  0.715764350000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.514603270000000,  0.810180870000000,  0.137022940000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.825856130000000,  0.535851540000000,  0.352146110000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.514603270000000,  0.689819130000000,  0.637022940000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.175425790000000,  0.805193710000000,  0.784235650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.824574210000000,  0.194806290000000,  0.215764350000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.485396730000000,  0.310180870000000,  0.362977060000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.485396730000000,  0.189819130000000,  0.862977060000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.175425790000000,  0.694806290000000,  0.284235650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.825856130000000,  0.964148460000000,  0.852146110000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.174143870000000,  0.035851540000000,  0.147853890000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.174143870000000,  0.464148460000000,  0.647853890000000 ]    mass: 15.999400    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.171451320000000,  0.389496640000000,  0.023877840000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.828548680000000,  0.610503360000000,  0.976122160000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.828548680000000,  0.889496640000000,  0.476122160000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.171451320000000,  0.110503360000000,  0.523877840000000 ]    mass: 18.998403    reduced_to: 24supercell:  lattice:  - [    13.083932460000000,     0.000000000000000,    -0.060252180000000 ] # a  - [     0.000000000000000,    13.590797380000000,     0.000000000000000 ] # b  - [    -1.093852970000000,     0.000000000000000,     7.003238530000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.431169515000000,  0.429109535000000,  0.176309010000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.931169515000000,  0.429109535000000,  0.176309010000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 3    coordinates: [  0.431169515000000,  0.929109535000000,  0.176309010000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 4    coordinates: [  0.931169515000000,  0.929109535000000,  0.176309010000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 5    coordinates: [  0.068830485000000,  0.070890465000000,  0.823690990000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 6    coordinates: [  0.568830485000000,  0.070890465000000,  0.823690990000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 7    coordinates: [  0.068830485000000,  0.570890465000000,  0.823690990000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 8    coordinates: [  0.568830485000000,  0.570890465000000,  0.823690990000000 ]    mass: 164.930320    reduced_to: 5  - symbol: Ho # 9    coordinates: [  0.068830485000000,  0.179109535000000,  0.323690990000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 10    coordinates: [  0.568830485000000,  0.179109535000000,  0.323690990000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 11    coordinates: [  0.068830485000000,  0.679109535000000,  0.323690990000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 12    coordinates: [  0.568830485000000,  0.679109535000000,  0.323690990000000 ]    mass: 164.930320    reduced_to: 9  - symbol: Ho # 13    coordinates: [  0.431169515000000,  0.320890465000000,  0.676309010000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 14    coordinates: [  0.931169515000000,  0.320890465000000,  0.676309010000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 15    coordinates: [  0.431169515000000,  0.820890465000000,  0.676309010000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 16    coordinates: [  0.931169515000000,  0.820890465000000,  0.676309010000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Se # 17    coordinates: [  0.177892750000000,  0.308328925000000,  0.792367270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.677892750000000,  0.308328925000000,  0.792367270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.177892750000000,  0.808328925000000,  0.792367270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 20    coordinates: [  0.677892750000000,  0.808328925000000,  0.792367270000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 21    coordinates: [  0.322107250000000,  0.191671075000000,  0.207632730000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.822107250000000,  0.191671075000000,  0.207632730000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.322107250000000,  0.691671075000000,  0.207632730000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 24    coordinates: [  0.822107250000000,  0.691671075000000,  0.207632730000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 25    coordinates: [  0.322107250000000,  0.058328925000000,  0.707632730000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.822107250000000,  0.058328925000000,  0.707632730000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.322107250000000,  0.558328925000000,  0.707632730000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 28    coordinates: [  0.822107250000000,  0.558328925000000,  0.707632730000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 29    coordinates: [  0.177892750000000,  0.441671075000000,  0.292367270000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.677892750000000,  0.441671075000000,  0.292367270000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.177892750000000,  0.941671075000000,  0.292367270000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 32    coordinates: [  0.677892750000000,  0.941671075000000,  0.292367270000000 ]    mass: 78.960000    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.412287105000000,  0.152596855000000,  0.715764350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.912287105000000,  0.152596855000000,  0.715764350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.412287105000000,  0.652596855000000,  0.715764350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.912287105000000,  0.652596855000000,  0.715764350000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.257301635000000,  0.405090435000000,  0.137022940000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.757301635000000,  0.405090435000000,  0.137022940000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.257301635000000,  0.905090435000000,  0.137022940000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.757301635000000,  0.905090435000000,  0.137022940000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.412928065000000,  0.267925770000000,  0.352146110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.912928065000000,  0.267925770000000,  0.352146110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.412928065000000,  0.767925770000000,  0.352146110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.912928065000000,  0.767925770000000,  0.352146110000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.257301635000000,  0.344909565000000,  0.637022940000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.757301635000000,  0.344909565000000,  0.637022940000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.257301635000000,  0.844909565000000,  0.637022940000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.757301635000000,  0.844909565000000,  0.637022940000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.087712895000000,  0.402596855000000,  0.784235650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.587712895000000,  0.402596855000000,  0.784235650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.087712895000000,  0.902596855000000,  0.784235650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.587712895000000,  0.902596855000000,  0.784235650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.412287105000000,  0.097403145000000,  0.215764350000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.912287105000000,  0.097403145000000,  0.215764350000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.412287105000000,  0.597403145000000,  0.215764350000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.912287105000000,  0.597403145000000,  0.215764350000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.242698365000000,  0.155090435000000,  0.362977060000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.742698365000000,  0.155090435000000,  0.362977060000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.242698365000000,  0.655090435000000,  0.362977060000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.742698365000000,  0.655090435000000,  0.362977060000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.242698365000000,  0.094909565000000,  0.862977060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.742698365000000,  0.094909565000000,  0.862977060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.242698365000000,  0.594909565000000,  0.862977060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.742698365000000,  0.594909565000000,  0.862977060000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.087712895000000,  0.347403145000000,  0.284235650000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.587712895000000,  0.347403145000000,  0.284235650000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.087712895000000,  0.847403145000000,  0.284235650000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.587712895000000,  0.847403145000000,  0.284235650000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.412928065000000,  0.482074230000000,  0.852146110000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.912928065000000,  0.482074230000000,  0.852146110000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.412928065000000,  0.982074230000000,  0.852146110000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.912928065000000,  0.982074230000000,  0.852146110000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.087071935000000,  0.017925770000000,  0.147853890000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.587071935000000,  0.017925770000000,  0.147853890000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.087071935000000,  0.517925770000000,  0.147853890000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.587071935000000,  0.517925770000000,  0.147853890000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.087071935000000,  0.232074230000000,  0.647853890000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.587071935000000,  0.232074230000000,  0.647853890000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.087071935000000,  0.732074230000000,  0.647853890000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.587071935000000,  0.732074230000000,  0.647853890000000 ]    mass: 15.999400    reduced_to: 77  - symbol: F  # 81    coordinates: [  0.085725660000000,  0.194748320000000,  0.023877840000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 82    coordinates: [  0.585725660000000,  0.194748320000000,  0.023877840000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 83    coordinates: [  0.085725660000000,  0.694748320000000,  0.023877840000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 84    coordinates: [  0.585725660000000,  0.694748320000000,  0.023877840000000 ]    mass: 18.998403    reduced_to: 81  - symbol: F  # 85    coordinates: [  0.414274340000000,  0.305251680000000,  0.976122160000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 86    coordinates: [  0.914274340000000,  0.305251680000000,  0.976122160000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 87    coordinates: [  0.414274340000000,  0.805251680000000,  0.976122160000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 88    coordinates: [  0.914274340000000,  0.805251680000000,  0.976122160000000 ]    mass: 18.998403    reduced_to: 85  - symbol: F  # 89    coordinates: [  0.414274340000000,  0.444748320000000,  0.476122160000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 90    coordinates: [  0.914274340000000,  0.444748320000000,  0.476122160000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 91    coordinates: [  0.414274340000000,  0.944748320000000,  0.476122160000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 92    coordinates: [  0.914274340000000,  0.944748320000000,  0.476122160000000 ]    mass: 18.998403    reduced_to: 89  - symbol: F  # 93    coordinates: [  0.085725660000000,  0.055251680000000,  0.523877840000000 ]    mass: 18.998403    reduced_to: 93  - symbol: F  # 94    coordinates: [  0.585725660000000,  0.055251680000000,  0.523877840000000 ]    mass: 18.998403    reduced_to: 93  - symbol: F  # 95    coordinates: [  0.085725660000000,  0.555251680000000,  0.523877840000000 ]    mass: 18.998403    reduced_to: 93  - symbol: F  # 96    coordinates: [  0.585725660000000,  0.555251680000000,  0.523877840000000 ]    mass: 18.998403    reduced_to: 93born_effective_charge:- # 1 (Ho)  - [  4.458551420000000,  0.032549960000000,  0.065786080000000 ]  - [  0.097651880000000,  3.954810060000000, -0.262373790000000 ]  - [ -0.254538020000000,  0.232967550000000,  3.814636760000000 ]- # 2 (Ho)  - [  4.458551420000000,  0.032549960000000,  0.065786080000000 ]  - [  0.097651880000000,  3.954810060000000, -0.262373790000000 ]  - [ -0.254538020000000,  0.232967550000000,  3.814636760000000 ]- # 3 (Ho)  - [  4.458551420000000, -0.032549960000000,  0.065786080000000 ]  - [ -0.097651880000000,  3.954810060000000,  0.262373790000000 ]  - [ -0.254538020000000, -0.232967550000000,  3.814636760000000 ]- # 4 (Ho)  - [  4.458551420000000, -0.032549960000000,  0.065786080000000 ]  - [ -0.097651880000000,  3.954810060000000,  0.262373790000000 ]  - [ -0.254538020000000, -0.232967550000000,  3.814636760000000 ]- # 5 (Se)  - [  3.640318430000000,  0.093725010000000, -0.431474170000000 ]  - [  0.404229880000000,  3.056566980000000,  0.252837660000000 ]  - [ -0.228002210000000,  0.332605210000000,  2.601060400000000 ]- # 6 (Se)  - [  3.640318430000000,  0.093725010000000, -0.431474170000000 ]  - [  0.404229880000000,  3.056566980000000,  0.252837660000000 ]  - [ -0.228002210000000,  0.332605210000000,  2.601060400000000 ]- # 7 (Se)  - [  3.640318430000000, -0.093725010000000, -0.431474170000000 ]  - [ -0.404229880000000,  3.056566980000000, -0.252837660000000 ]  - [ -0.228002210000000, -0.332605210000000,  2.601060400000000 ]- # 8 (Se)  - [  3.640318430000000, -0.093725010000000, -0.431474170000000 ]  - [ -0.404229880000000,  3.056566980000000, -0.252837660000000 ]  - [ -0.228002210000000, -0.332605210000000,  2.601060400000000 ]- # 9 (O)  - [ -2.188449480000000, -0.619314040000000, -0.309169290000000 ]  - [ -0.679153650000000, -2.424535600000000,  0.069901150000000 ]  - [  0.100367120000000,  0.463270400000000, -0.911635680000000 ]- # 10 (O)  - [ -2.858751380000000,  0.408669300000000,  0.937271980000000 ]  - [  0.256693050000000, -1.183287740000000, -0.417033340000000 ]  - [  0.405167130000000, -0.367638090000000, -1.551766710000000 ]- # 11 (O)  - [ -2.038259000000000, -0.155939370000000, -0.474016100000000 ]  - [ -0.726108050000000, -2.007993610000000, -0.747664640000000 ]  - [ -0.353378780000000, -0.327475910000000, -1.953800580000000 ]- # 12 (O)  - [ -2.858751380000000, -0.408669300000000,  0.937271980000000 ]  - [ -0.256693050000000, -1.183287740000000,  0.417033340000000 ]  - [  0.405167130000000,  0.367638090000000, -1.551766710000000 ]- # 13 (O)  - [ -2.188449480000000,  0.619314040000000, -0.309169290000000 ]  - [  0.679153650000000, -2.424535600000000, -0.069901150000000 ]  - [  0.100367120000000, -0.463270400000000, -0.911635680000000 ]- # 14 (O)  - [ -2.188449480000000,  0.619314040000000, -0.309169290000000 ]  - [  0.679153650000000, -2.424535600000000, -0.069901150000000 ]  - [  0.100367120000000, -0.463270400000000, -0.911635680000000 ]- # 15 (O)  - [ -2.858751380000000, -0.408669300000000,  0.937271980000000 ]  - [ -0.256693050000000, -1.183287740000000,  0.417033340000000 ]  - [  0.405167130000000,  0.367638090000000, -1.551766710000000 ]- # 16 (O)  - [ -2.858751380000000,  0.408669300000000,  0.937271980000000 ]  - [  0.256693050000000, -1.183287740000000, -0.417033340000000 ]  - [  0.405167130000000, -0.367638090000000, -1.551766710000000 ]- # 17 (O)  - [ -2.188449480000000, -0.619314040000000, -0.309169290000000 ]  - [ -0.679153650000000, -2.424535600000000,  0.069901150000000 ]  - [  0.100367120000000,  0.463270400000000, -0.911635680000000 ]- # 18 (O)  - [ -2.038259000000000,  0.155939370000000, -0.474016100000000 ]  - [  0.726108050000000, -2.007993610000000,  0.747664640000000 ]  - [ -0.353378780000000,  0.327475910000000, -1.953800580000000 ]- # 19 (O)  - [ -2.038259000000000,  0.155939370000000, -0.474016100000000 ]  - [  0.726108050000000, -2.007993610000000,  0.747664640000000 ]  - [ -0.353378780000000,  0.327475910000000, -1.953800580000000 ]- # 20 (O)  - [ -2.038259000000000, -0.155939370000000, -0.474016100000000 ]  - [ -0.726108050000000, -2.007993610000000, -0.747664640000000 ]  - [ -0.353378780000000, -0.327475910000000, -1.953800580000000 ]- # 21 (F)  - [ -1.013410000000000, -0.072925870000000,  0.211601520000000 ]  - [ -0.107843510000000, -1.395560080000000, -0.224517000000000 ]  - [  0.330384770000000, -0.062986630000000, -1.998494190000000 ]- # 22 (F)  - [ -1.013410000000000, -0.072925870000000,  0.211601520000000 ]  - [ -0.107843510000000, -1.395560080000000, -0.224517000000000 ]  - [  0.330384770000000, -0.062986630000000, -1.998494190000000 ]- # 23 (F)  - [ -1.013410000000000,  0.072925870000000,  0.211601520000000 ]  - [  0.107843510000000, -1.395560080000000,  0.224517000000000 ]  - [  0.330384770000000,  0.062986630000000, -1.998494190000000 ]- # 24 (F)  - [ -1.013410000000000,  0.072925870000000,  0.211601520000000 ]  - [  0.107843510000000, -1.395560080000000,  0.224517000000000 ]  - [  0.330384770000000,  0.062986630000000, -1.998494190000000 ]dielectric_constant:  - [  4.079948300000000,  0.000000000000000, -0.106222310000000 ]  - [  0.000000000000000,  3.788969700000000,  0.000000000000000 ]  - [ -0.106219390000000,  0.000000000000000,  3.521189660000000 ]displacements:- atom:    1  displacement:    [   0.0099998939691997,  0.0000000000000000, -0.0000460500245821 ]  forces:  - [  -0.1395502300000000, -0.0005688400000000,  0.0035573900000000 ]  - [   0.0187242200000000,  0.0000067800000000,  0.0010474100000000 ]  - [  -0.0014747400000000,  0.0001970100000000, -0.0013058800000000 ]  - [   0.0031552000000000, -0.0002636200000000, -0.0009721300000000 ]  - [   0.0011175400000000,  0.0023653800000000,  0.0014728400000000 ]  - [  -0.0032583400000000, -0.0023682700000000,  0.0006002700000000 ]  - [   0.0042978300000000, -0.0036327400000000,  0.0049818500000000 ]  - [  -0.0040561200000000,  0.0087961700000000, -0.0105367900000000 ]  - [   0.0032310300000000,  0.0055802800000000,  0.0014116700000000 ]  - [  -0.0077076300000000, -0.0154741100000000,  0.0033416000000000 ]  - [   0.0032273400000000, -0.0050505500000000,  0.0007228900000000 ]  - [  -0.0077202500000000,  0.0121970300000000,  0.0036583300000000 ]  - [  -0.0112625600000000,  0.0031357200000000, -0.0106405500000000 ]  - [   0.0099993900000000, -0.0002158700000000,  0.0001079800000000 ]  - [  -0.0017013600000000,  0.0001978800000000, -0.0020919900000000 ]  - [   0.0034390300000000,  0.0006522600000000, -0.0006556700000000 ]  - [   0.0037769300000000,  0.0037351500000000,  0.0074777800000000 ]  - [   0.0011032200000000, -0.0056397500000000, -0.0020186800000000 ]  - [  -0.0007009100000000, -0.0017356500000000,  0.0005234300000000 ]  - [   0.0002267100000000,  0.0010541200000000, -0.0000815300000000 ]  - [  -0.0019694400000000,  0.0118215600000000, -0.0013347000000000 ]  - [   0.0058664000000000, -0.0012748800000000,  0.0004786800000000 ]  - [  -0.0003374900000000, -0.0079946500000000, -0.0004990500000000 ]  - [   0.0065354600000000,  0.0020499500000000, -0.0012018000000000 ]  - [  -0.0017995800000000,  0.0000854900000000, -0.0004479100000000 ]  - [   0.0030598200000000, -0.0009372000000000, -0.0000976300000000 ]  - [  -0.0061986500000000, -0.0024476600000000,  0.0008954000000000 ]  - [   0.0065700300000000, -0.0000947100000000,  0.0009835700000000 ]  - [   0.0399202900000000, -0.0063002200000000, -0.0137480200000000 ]  - [   0.0464117000000000,  0.0028921200000000,  0.0106826600000000 ]  - [  -0.0005752600000000,  0.0009692500000000,  0.0003496100000000 ]  - [  -0.0001134800000000,  0.0003308000000000,  0.0000083200000000 ]  - [   0.0010177200000000, -0.0010559800000000,  0.0000237900000000 ]  - [  -0.0027540200000000, -0.0015236400000000, -0.0011388700000000 ]  - [   0.0030600600000000, -0.0000955700000000,  0.0004761400000000 ]  - [  -0.0041765600000000, -0.0021274200000000, -0.0016378300000000 ]  - [   0.0244976900000000,  0.0053401900000000,  0.0123255900000000 ]  - [  -0.0162190500000000,  0.0030362000000000,  0.0067508000000000 ]  - [  -0.0003249200000000, -0.0002298900000000, -0.0002507800000000 ]  - [  -0.0012624200000000, -0.0004201900000000, -0.0001819700000000 ]  - [   0.0096236200000000, -0.0028123500000000,  0.0045169100000000 ]  - [  -0.0046652500000000,  0.0000481100000000,  0.0013855300000000 ]  - [   0.0020480600000000,  0.0017648700000000,  0.0045791900000000 ]  - [  -0.0029160600000000, -0.0002793700000000,  0.0019785400000000 ]  - [   0.0007499100000000, -0.0006560100000000,  0.0013218800000000 ]  - [  -0.0045874000000000,  0.0016114600000000, -0.0027533500000000 ]  - [  -0.0001374000000000,  0.0005368500000000, -0.0002879300000000 ]  - [  -0.0014782100000000, -0.0000013600000000,  0.0000145000000000 ]  - [  -0.0025822600000000, -0.0013338800000000, -0.0014794600000000 ]  - [   0.0011996100000000,  0.0012282300000000,  0.0044377700000000 ]  - [   0.0000834700000000, -0.0008980400000000,  0.0005887300000000 ]  - [   0.0016774600000000, -0.0014318600000000,  0.0008857400000000 ]  - [   0.0035314200000000, -0.0019254600000000,  0.0001483300000000 ]  - [  -0.0035434200000000,  0.0019693800000000, -0.0015047700000000 ]  - [   0.0098815400000000,  0.0002745200000000, -0.0000627200000000 ]  - [  -0.0048640500000000,  0.0022698400000000, -0.0012707100000000 ]  - [   0.0014260800000000, -0.0013529200000000,  0.0007937400000000 ]  - [  -0.0017284100000000,  0.0007706500000000,  0.0007669900000000 ]  - [   0.0017972500000000,  0.0024072800000000, -0.0000114000000000 ]  - [  -0.0030971900000000, -0.0039263500000000,  0.0010447600000000 ]  - [   0.0016811300000000, -0.0008858800000000, -0.0007602100000000 ]  - [  -0.0006122700000000,  0.0012945100000000,  0.0008557700000000 ]  - [   0.0029879500000000,  0.0021618000000000, -0.0035861100000000 ]  - [  -0.0025440600000000, -0.0003184200000000,  0.0016266700000000 ]  - [  -0.0114407700000000, -0.0055167600000000,  0.0000394600000000 ]  - [   0.0139178200000000, -0.0045601500000000,  0.0022883500000000 ]  - [   0.0001689900000000,  0.0014875600000000,  0.0006102000000000 ]  - [   0.0013657500000000,  0.0000594000000000,  0.0009187400000000 ]  - [   0.0114334400000000, -0.0017977300000000,  0.0070390600000000 ]  - [  -0.0046373300000000,  0.0001595200000000,  0.0008110900000000 ]  - [   0.0009477800000000, -0.0005780600000000,  0.0033491700000000 ]  - [  -0.0017820400000000, -0.0001270000000000,  0.0023191600000000 ]  - [  -0.0000919900000000, -0.0003514400000000, -0.0029755200000000 ]  - [   0.0011269000000000,  0.0010902900000000, -0.0025882700000000 ]  - [  -0.0110960000000000,  0.0060908200000000, -0.0079350700000000 ]  - [   0.0072288300000000,  0.0016140000000000, -0.0061477500000000 ]  - [  -0.0032471100000000, -0.0022390000000000, -0.0053416100000000 ]  - [   0.0039103300000000,  0.0027189500000000, -0.0022544200000000 ]  - [  -0.0002092900000000,  0.0007994400000000, -0.0027092700000000 ]  - [   0.0008828800000000, -0.0021153500000000, -0.0032502600000000 ]  - [  -0.0014554800000000, -0.0018731900000000, -0.0002407500000000 ]  - [   0.0000930300000000,  0.0030323500000000,  0.0019162200000000 ]  - [  -0.0008784600000000,  0.0013298900000000, -0.0000861400000000 ]  - [   0.0000542700000000, -0.0037012400000000,  0.0012217300000000 ]  - [   0.0072295200000000,  0.0025653700000000,  0.0023609900000000 ]  - [  -0.0019354400000000,  0.0001718500000000, -0.0006806400000000 ]  - [   0.0012378200000000,  0.0003481200000000, -0.0004979900000000 ]  - [  -0.0002207900000000, -0.0000330500000000, -0.0002616900000000 ]  - [   0.0117261500000000, -0.0040320600000000, -0.0118079600000000 ]  - [  -0.0024407700000000,  0.0002721800000000, -0.0007311900000000 ]  - [   0.0009461200000000, -0.0002027800000000, -0.0001182900000000 ]  - [  -0.0000343400000000, -0.0001686100000000, -0.0003284600000000 ]  - [  -0.0007501300000000, -0.0007148900000000,  0.0005531700000000 ]  - [  -0.0001930800000000,  0.0015101800000000, -0.0004409700000000 ]  - [  -0.0028606900000000,  0.0027033100000000,  0.0015766500000000 ]  - [   0.0009979300000000, -0.0034494500000000, -0.0028723800000000 ]- atom:    1  displacement:    [  -0.0099998939691997,  0.0000000000000000,  0.0000460500245821 ]  forces:  - [   0.1413035200000000,  0.0002939500000000, -0.0066344500000000 ]  - [  -0.0167218300000000, -0.0006092500000000, -0.0034740500000000 ]  - [   0.0034976600000000, -0.0008074600000000, -0.0011142400000000 ]  - [  -0.0011222400000000, -0.0003441500000000, -0.0014489700000000 ]  - [  -0.0031365000000000, -0.0017809100000000,  0.0009497400000000 ]  - [   0.0011955700000000,  0.0029705500000000,  0.0018195400000000 ]  - [  -0.0063226600000000,  0.0042743700000000, -0.0025898600000000 ]  - [   0.0019370800000000, -0.0081523300000000,  0.0128833400000000 ]  - [  -0.0052534200000000, -0.0062363900000000,  0.0010152400000000 ]  - [   0.0056064000000000,  0.0148461300000000, -0.0009311800000000 ]  - [  -0.0052473100000000,  0.0044929800000000,  0.0017076600000000 ]  - [   0.0055920700000000, -0.0127725100000000, -0.0012403200000000 ]  - [   0.0132740500000000, -0.0024652400000000,  0.0082637400000000 ]  - [  -0.0079727100000000,  0.0008095000000000, -0.0025280700000000 ]  - [   0.0037290400000000,  0.0003895800000000, -0.0003345500000000 ]  - [  -0.0014012200000000, -0.0000381700000000, -0.0017644500000000 ]  - [  -0.0050224700000000, -0.0049128600000000, -0.0071312500000000 ]  - [  -0.0023952600000000,  0.0044596600000000,  0.0024129000000000 ]  - [  -0.0005514500000000,  0.0006019600000000, -0.0001165200000000 ]  - [  -0.0015169000000000, -0.0021934700000000,  0.0004846500000000 ]  - [   0.0033687900000000, -0.0106454000000000,  0.0009550400000000 ]  - [  -0.0046101300000000,  0.0023972500000000, -0.0008828000000000 ]  - [   0.0017623200000000,  0.0090996000000000,  0.0000699700000000 ]  - [  -0.0052693400000000, -0.0008871000000000,  0.0008010500000000 ]  - [   0.0031015100000000, -0.0012170400000000,  0.0000433600000000 ]  - [  -0.0017913300000000, -0.0002143700000000, -0.0002992100000000 ]  - [   0.0076342400000000,  0.0012193700000000, -0.0012605200000000 ]  - [  -0.0053080400000000, -0.0010331700000000, -0.0013826800000000 ]  - [  -0.0416843700000000,  0.0074676400000000,  0.0142782600000000 ]  - [  -0.0471220800000000, -0.0017281200000000, -0.0100761100000000 ]  - [  -0.0006767300000000,  0.0001708700000000,  0.0000471000000000 ]  - [  -0.0011702500000000,  0.0008087500000000,  0.0003882300000000 ]  - [  -0.0027666900000000, -0.0011445700000000, -0.0015622500000000 ]  - [   0.0010301600000000, -0.0006239400000000, -0.0003998900000000 ]  - [  -0.0047857000000000, -0.0020255000000000, -0.0020233800000000 ]  - [   0.0024506800000000, -0.0000410700000000,  0.0000972900000000 ]  - [  -0.0283672400000000, -0.0064153800000000, -0.0131610900000000 ]  - [   0.0148999900000000, -0.0037093000000000, -0.0072403300000000 ]  - [  -0.0009959900000000, -0.0004409000000000, -0.0002393200000000 ]  - [  -0.0000288700000000, -0.0002679900000000, -0.0003208400000000 ]  - [  -0.0107231800000000,  0.0032389500000000,  0.0011253400000000 ]  - [   0.0036429800000000,  0.0004856600000000,  0.0042476700000000 ]  - [  -0.0030871800000000, -0.0012061100000000,  0.0010668200000000 ]  - [   0.0018745000000000,  0.0007842300000000,  0.0036458800000000 ]  - [  -0.0021209400000000,  0.0013350600000000, -0.0018197300000000 ]  - [   0.0032911300000000, -0.0009124800000000,  0.0022437600000000 ]  - [  -0.0011858500000000,  0.0001439300000000, -0.0001905100000000 ]  - [   0.0001776800000000,  0.0006768900000000, -0.0005012700000000 ]  - 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