# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/eafe6e22-62bf-48e0-9c99-f2b2fe545f46/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 Ho2S3 / P2_1/m (11) / materials id 878](https://mdr.nims.go.jp/datasets/993aa4d7-5b7a-47f9-b64e-ea64f72e5a15)

## 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/m"  number: 11  Hall_symbol: "-P 2yb"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.030492830000000,     0.000000000000000,    -0.002340580000000 ] # a  - [     0.000000000000000,     3.951142250000000,     0.000000000000000 ] # b  - [    -2.605906210000000,     0.000000000000000,    17.117072820000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.132588610000000,  0.250000000000000,  0.967589260000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.867411390000000,  0.750000000000000,  0.032410740000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.179828250000000,  0.250000000000000,  0.316961990000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.820171750000000,  0.750000000000000,  0.683038010000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.547413900000000,  0.250000000000000,  0.576052500000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.452586100000000,  0.750000000000000,  0.423947500000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.787847520000000,  0.250000000000000,  0.870350960000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.212152480000000,  0.750000000000000,  0.129649040000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.493780020000000,  0.250000000000000,  0.231948460000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.506219980000000,  0.750000000000000,  0.768051540000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.864238920000000,  0.250000000000000,  0.219300080000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.135761080000000,  0.750000000000000,  0.780699920000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.553488760000000,  0.750000000000000,  0.075131200000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.446511240000000,  0.250000000000000,  0.924868800000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.766359900000000,  0.750000000000000,  0.373841860000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.233640100000000,  0.250000000000000,  0.626158140000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.114288110000000,  0.750000000000000,  0.466275800000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.885711890000000,  0.250000000000000,  0.533724200000000 ]    mass: 32.065000  - symbol: Ho # 19    coordinates: [  0.950376310000000,  0.250000000000000,  0.384907230000000 ]    mass: 164.930320  - symbol: Ho # 20    coordinates: [  0.049623690000000,  0.750000000000000,  0.615092770000000 ]    mass: 164.930320  - symbol: Ho # 21    coordinates: [  0.015319170000000,  0.250000000000000,  0.101811300000000 ]    mass: 164.930320  - symbol: Ho # 22    coordinates: [  0.984680830000000,  0.750000000000000,  0.898188700000000 ]    mass: 164.930320  - symbol: Ho # 23    coordinates: [  0.311503090000000,  0.250000000000000,  0.779365440000000 ]    mass: 164.930320  - symbol: Ho # 24    coordinates: [  0.688496910000000,  0.750000000000000,  0.220634560000000 ]    mass: 164.930320  - symbol: Ho # 25    coordinates: [  0.669289480000000,  0.250000000000000,  0.719135900000000 ]    mass: 164.930320  - symbol: Ho # 26    coordinates: [  0.330710520000000,  0.750000000000000,  0.280864100000000 ]    mass: 164.930320  - symbol: Ho # 27    coordinates: [  0.375787880000000,  0.250000000000000,  0.069809660000000 ]    mass: 164.930320  - symbol: Ho # 28    coordinates: [  0.624212120000000,  0.750000000000000,  0.930190340000000 ]    mass: 164.930320  - symbol: Ho # 29    coordinates: [  0.310500690000000,  0.250000000000000,  0.478672650000000 ]    mass: 164.930320  - symbol: Ho # 30    coordinates: [  0.689499310000000,  0.750000000000000,  0.521327350000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.099699540482968,     0.000000000000000,     0.015178275772429 ] # a*  - [     0.000000000000000,     0.253091368704835,     0.000000000000000 ] # b*  - [     0.000013632865439,     0.000000000000000,     0.058423279288749 ] # c*unit_cell:  lattice:  - [    10.030492830000000,     0.000000000000000,    -0.002340580000000 ] # a  - [     0.000000000000000,     3.951142250000000,     0.000000000000000 ] # b  - [    -2.605906210000000,     0.000000000000000,    17.117072820000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.132588610000000,  0.250000000000000,  0.967589260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.867411390000000,  0.750000000000000,  0.032410740000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.179828250000000,  0.250000000000000,  0.316961990000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.820171750000000,  0.750000000000000,  0.683038010000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.547413900000000,  0.250000000000000,  0.576052500000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.452586100000000,  0.750000000000000,  0.423947500000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.787847520000000,  0.250000000000000,  0.870350960000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.212152480000000,  0.750000000000000,  0.129649040000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.493780020000000,  0.250000000000000,  0.231948460000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.506219980000000,  0.750000000000000,  0.768051540000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.864238920000000,  0.250000000000000,  0.219300080000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.135761080000000,  0.750000000000000,  0.780699920000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.553488760000000,  0.750000000000000,  0.075131200000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.446511240000000,  0.250000000000000,  0.924868800000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.766359900000000,  0.750000000000000,  0.373841860000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.233640100000000,  0.250000000000000,  0.626158140000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.114288110000000,  0.750000000000000,  0.466275800000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.885711890000000,  0.250000000000000,  0.533724200000000 ]    mass: 32.065000    reduced_to: 18  - symbol: Ho # 19    coordinates: [  0.950376310000000,  0.250000000000000,  0.384907230000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 20    coordinates: [  0.049623690000000,  0.750000000000000,  0.615092770000000 ]    mass: 164.930320    reduced_to: 20  - symbol: Ho # 21    coordinates: [  0.015319170000000,  0.250000000000000,  0.101811300000000 ]    mass: 164.930320    reduced_to: 21  - symbol: Ho # 22    coordinates: [  0.984680830000000,  0.750000000000000,  0.898188700000000 ]    mass: 164.930320    reduced_to: 22  - symbol: Ho # 23    coordinates: [  0.311503090000000,  0.250000000000000,  0.779365440000000 ]    mass: 164.930320    reduced_to: 23  - symbol: Ho # 24    coordinates: [  0.688496910000000,  0.750000000000000,  0.220634560000000 ]    mass: 164.930320    reduced_to: 24  - symbol: Ho # 25    coordinates: [  0.669289480000000,  0.250000000000000,  0.719135900000000 ]    mass: 164.930320    reduced_to: 25  - symbol: Ho # 26    coordinates: [  0.330710520000000,  0.750000000000000,  0.280864100000000 ]    mass: 164.930320    reduced_to: 26  - symbol: Ho # 27    coordinates: [  0.375787880000000,  0.250000000000000,  0.069809660000000 ]    mass: 164.930320    reduced_to: 27  - symbol: Ho # 28    coordinates: [  0.624212120000000,  0.750000000000000,  0.930190340000000 ]    mass: 164.930320    reduced_to: 28  - symbol: Ho # 29    coordinates: [  0.310500690000000,  0.250000000000000,  0.478672650000000 ]    mass: 164.930320    reduced_to: 29  - symbol: Ho # 30    coordinates: [  0.689499310000000,  0.750000000000000,  0.521327350000000 ]    mass: 164.930320    reduced_to: 30supercell:  lattice:  - [    10.030492830000000,     0.000000000000000,    -0.002340580000000 ] # a  - [     0.000000000000000,    11.853426750000001,     0.000000000000000 ] # b  - [    -2.605906210000000,     0.000000000000000,    17.117072820000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.132588610000000,  0.083333333333333,  0.967589260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.132588610000000,  0.416666666666667,  0.967589260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.132588610000000,  0.750000000000000,  0.967589260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.867411390000000,  0.250000000000000,  0.032410740000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.867411390000000,  0.583333333333333,  0.032410740000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 6    coordinates: [  0.867411390000000,  0.916666666666667,  0.032410740000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 7    coordinates: [  0.179828250000000,  0.083333333333333,  0.316961990000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.179828250000000,  0.416666666666667,  0.316961990000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.179828250000000,  0.750000000000000,  0.316961990000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 10    coordinates: [  0.820171750000000,  0.250000000000000,  0.683038010000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.820171750000000,  0.583333333333333,  0.683038010000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 12    coordinates: [  0.820171750000000,  0.916666666666667,  0.683038010000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 13    coordinates: [  0.547413900000000,  0.083333333333333,  0.576052500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.547413900000000,  0.416666666666667,  0.576052500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.547413900000000,  0.750000000000000,  0.576052500000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.452586100000000,  0.250000000000000,  0.423947500000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.452586100000000,  0.583333333333333,  0.423947500000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 18    coordinates: [  0.452586100000000,  0.916666666666667,  0.423947500000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 19    coordinates: [  0.787847520000000,  0.083333333333333,  0.870350960000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.787847520000000,  0.416666666666667,  0.870350960000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.787847520000000,  0.750000000000000,  0.870350960000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 22    coordinates: [  0.212152480000000,  0.250000000000000,  0.129649040000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.212152480000000,  0.583333333333333,  0.129649040000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 24    coordinates: [  0.212152480000000,  0.916666666666667,  0.129649040000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 25    coordinates: [  0.493780020000000,  0.083333333333333,  0.231948460000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.493780020000000,  0.416666666666667,  0.231948460000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.493780020000000,  0.750000000000000,  0.231948460000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.506219980000000,  0.250000000000000,  0.768051540000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.506219980000000,  0.583333333333333,  0.768051540000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 30    coordinates: [  0.506219980000000,  0.916666666666667,  0.768051540000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 31    coordinates: [  0.864238920000000,  0.083333333333333,  0.219300080000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.864238920000000,  0.416666666666667,  0.219300080000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.864238920000000,  0.750000000000000,  0.219300080000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 34    coordinates: [  0.135761080000000,  0.250000000000000,  0.780699920000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.135761080000000,  0.583333333333333,  0.780699920000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 36    coordinates: [  0.135761080000000,  0.916666666666667,  0.780699920000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 37    coordinates: [  0.553488760000000,  0.250000000000000,  0.075131200000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.553488760000000,  0.583333333333333,  0.075131200000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.553488760000000,  0.916666666666667,  0.075131200000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.446511240000000,  0.083333333333333,  0.924868800000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.446511240000000,  0.416666666666667,  0.924868800000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 42    coordinates: [  0.446511240000000,  0.750000000000000,  0.924868800000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 43    coordinates: [  0.766359900000000,  0.250000000000000,  0.373841860000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.766359900000000,  0.583333333333333,  0.373841860000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.766359900000000,  0.916666666666667,  0.373841860000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 46    coordinates: [  0.233640100000000,  0.083333333333333,  0.626158140000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.233640100000000,  0.416666666666667,  0.626158140000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 48    coordinates: [  0.233640100000000,  0.750000000000000,  0.626158140000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 49    coordinates: [  0.114288110000000,  0.250000000000000,  0.466275800000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.114288110000000,  0.583333333333333,  0.466275800000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.114288110000000,  0.916666666666667,  0.466275800000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.885711890000000,  0.083333333333333,  0.533724200000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.885711890000000,  0.416666666666667,  0.533724200000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 54    coordinates: [  0.885711890000000,  0.750000000000000,  0.533724200000000 ]    mass: 32.065000    reduced_to: 52  - symbol: Ho # 55    coordinates: [  0.950376310000000,  0.083333333333333,  0.384907230000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 56    coordinates: [  0.950376310000000,  0.416666666666667,  0.384907230000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 57    coordinates: [  0.950376310000000,  0.750000000000000,  0.384907230000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 58    coordinates: [  0.049623690000000,  0.250000000000000,  0.615092770000000 ]    mass: 164.930320    reduced_to: 58  - symbol: Ho # 59    coordinates: [  0.049623690000000,  0.583333333333333,  0.615092770000000 ]    mass: 164.930320    reduced_to: 58  - symbol: Ho # 60    coordinates: [  0.049623690000000,  0.916666666666667,  0.615092770000000 ]    mass: 164.930320    reduced_to: 58  - symbol: Ho # 61    coordinates: [  0.015319170000000,  0.083333333333333,  0.101811300000000 ]    mass: 164.930320    reduced_to: 61  - symbol: Ho # 62    coordinates: [  0.015319170000000,  0.416666666666667,  0.101811300000000 ]    mass: 164.930320    reduced_to: 61  - symbol: Ho # 63    coordinates: [  0.015319170000000,  0.750000000000000,  0.101811300000000 ]    mass: 164.930320    reduced_to: 61  - symbol: Ho # 64    coordinates: [  0.984680830000000,  0.250000000000000,  0.898188700000000 ]    mass: 164.930320    reduced_to: 64  - symbol: Ho # 65    coordinates: [  0.984680830000000,  0.583333333333333,  0.898188700000000 ]    mass: 164.930320    reduced_to: 64  - symbol: Ho # 66    coordinates: [  0.984680830000000,  0.916666666666667,  0.898188700000000 ]    mass: 164.930320    reduced_to: 64  - symbol: Ho # 67    coordinates: [  0.311503090000000,  0.083333333333333,  0.779365440000000 ]    mass: 164.930320    reduced_to: 67  - symbol: Ho # 68    coordinates: [  0.311503090000000,  0.416666666666667,  0.779365440000000 ]    mass: 164.930320    reduced_to: 67  - symbol: Ho # 69    coordinates: [  0.311503090000000,  0.750000000000000,  0.779365440000000 ]    mass: 164.930320    reduced_to: 67  - symbol: Ho # 70    coordinates: [  0.688496910000000,  0.250000000000000,  0.220634560000000 ]    mass: 164.930320    reduced_to: 70  - symbol: Ho # 71    coordinates: [  0.688496910000000,  0.583333333333333,  0.220634560000000 ]    mass: 164.930320    reduced_to: 70  - symbol: Ho # 72    coordinates: [  0.688496910000000,  0.916666666666667,  0.220634560000000 ]    mass: 164.930320    reduced_to: 70  - symbol: Ho # 73    coordinates: [  0.669289480000000,  0.083333333333333,  0.719135900000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 74    coordinates: [  0.669289480000000,  0.416666666666667,  0.719135900000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 75    coordinates: [  0.669289480000000,  0.750000000000000,  0.719135900000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 76    coordinates: [  0.330710520000000,  0.250000000000000,  0.280864100000000 ]    mass: 164.930320    reduced_to: 76  - symbol: Ho # 77    coordinates: [  0.330710520000000,  0.583333333333333,  0.280864100000000 ]    mass: 164.930320    reduced_to: 76  - symbol: Ho # 78    coordinates: [  0.330710520000000,  0.916666666666667,  0.280864100000000 ]    mass: 164.930320    reduced_to: 76  - symbol: Ho # 79    coordinates: [  0.375787880000000,  0.083333333333333,  0.069809660000000 ]    mass: 164.930320    reduced_to: 79  - symbol: Ho # 80    coordinates: [  0.375787880000000,  0.416666666666667,  0.069809660000000 ]    mass: 164.930320    reduced_to: 79  - symbol: Ho # 81    coordinates: [  0.375787880000000,  0.750000000000000,  0.069809660000000 ]    mass: 164.930320    reduced_to: 79  - symbol: Ho # 82    coordinates: [  0.624212120000000,  0.250000000000000,  0.930190340000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 83    coordinates: [  0.624212120000000,  0.583333333333333,  0.930190340000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 84    coordinates: [  0.624212120000000,  0.916666666666667,  0.930190340000000 ]    mass: 164.930320    reduced_to: 82  - symbol: Ho # 85    coordinates: [  0.310500690000000,  0.083333333333333,  0.478672650000000 ]    mass: 164.930320    reduced_to: 85  - symbol: Ho # 86    coordinates: [  0.310500690000000,  0.416666666666667,  0.478672650000000 ]    mass: 164.930320    reduced_to: 85  - symbol: Ho # 87    coordinates: [  0.310500690000000,  0.750000000000000,  0.478672650000000 ]    mass: 164.930320    reduced_to: 85  - symbol: Ho # 88    coordinates: [  0.689499310000000,  0.250000000000000,  0.521327350000000 ]    mass: 164.930320    reduced_to: 88  - symbol: Ho # 89    coordinates: [  0.689499310000000,  0.583333333333333,  0.521327350000000 ]    mass: 164.930320    reduced_to: 88  - symbol: Ho # 90    coordinates: [  0.689499310000000,  0.916666666666667,  0.521327350000000 ]    mass: 164.930320    reduced_to: 88born_effective_charge:- # 1 (S)  - [ -2.562073090000000,  0.000000000000000, -0.652940780000000 ]  - [  0.000000000000000, -2.628217520000000,  0.000000000000000 ]  - [ -0.489285600000000,  0.000000000000000, -2.630883910000000 ]- # 2 (S)  - [ -2.562073090000000,  0.000000000000000, -0.652940780000000 ]  - [  0.000000000000000, -2.628217520000000,  0.000000000000000 ]  - [ -0.489285600000000,  0.000000000000000, -2.630883910000000 ]- # 3 (S)  - [ -2.735990600000000,  0.000000000000000,  0.618984000000000 ]  - [  0.000000000000000, -2.784246370000000,  0.000000000000000 ]  - [  0.568079420000000,  0.000000000000000, -2.373207410000000 ]- # 4 (S)  - [ -2.735990600000000,  0.000000000000000,  0.618984000000000 ]  - [  0.000000000000000, -2.784246370000000,  0.000000000000000 ]  - [  0.568079420000000,  0.000000000000000, -2.373207410000000 ]- # 5 (S)  - [ -2.571721540000000,  0.000000000000000, -0.560796040000000 ]  - [  0.000000000000000, -2.104152530000000,  0.000000000000000 ]  - [ -0.407063090000000,  0.000000000000000, -2.659932290000000 ]- # 6 (S)  - [ -2.571721540000000,  0.000000000000000, -0.560796040000000 ]  - [  0.000000000000000, -2.104152530000000,  0.000000000000000 ]  - [ -0.407063090000000,  0.000000000000000, -2.659932290000000 ]- # 7 (S)  - [ -2.704718580000000,  0.000000000000000, -0.204287310000000 ]  - [  0.000000000000000, -3.138970340000000,  0.000000000000000 ]  - [ -0.259151560000000,  0.000000000000000, -2.275070930000000 ]- # 8 (S)  - [ -2.704718580000000,  0.000000000000000, -0.204287310000000 ]  - [  0.000000000000000, -3.138970340000000,  0.000000000000000 ]  - [ -0.259151560000000,  0.000000000000000, -2.275070930000000 ]- # 9 (S)  - [ -2.772335620000000,  0.000000000000000,  0.216254690000000 ]  - [  0.000000000000000, -3.641464590000000,  0.000000000000000 ]  - [  0.288917360000000,  0.000000000000000, -2.049440920000000 ]- # 10 (S)  - [ -2.772335620000000,  0.000000000000000,  0.216254690000000 ]  - [  0.000000000000000, -3.641464590000000,  0.000000000000000 ]  - [  0.288917360000000,  0.000000000000000, -2.049440920000000 ]- # 11 (S)  - [ -2.631932700000000,  0.000000000000000,  0.522320680000000 ]  - [  0.000000000000000, -2.623184010000000,  0.000000000000000 ]  - [  0.539420330000000,  0.000000000000000, -2.660962640000000 ]- # 12 (S)  - [ -2.631932700000000,  0.000000000000000,  0.522320680000000 ]  - [  0.000000000000000, -2.623184010000000,  0.000000000000000 ]  - [  0.539420330000000,  0.000000000000000, -2.660962640000000 ]- # 13 (S)  - [ -2.299883080000000,  0.000000000000000,  0.073409180000000 ]  - [  0.000000000000000, -2.332928200000000,  0.000000000000000 ]  - [ -0.092162810000000,  0.000000000000000, -2.883942630000000 ]- # 14 (S)  - [ -2.299883080000000,  0.000000000000000,  0.073409180000000 ]  - [  0.000000000000000, -2.332928200000000,  0.000000000000000 ]  - [ -0.092162810000000,  0.000000000000000, -2.883942630000000 ]- # 15 (S)  - [ -2.204501000000000,  0.000000000000000, -0.161324040000000 ]  - [  0.000000000000000, -2.248696790000000,  0.000000000000000 ]  - [ -0.185459610000000,  0.000000000000000, -3.070139740000001 ]- # 16 (S)  - [ -2.204501000000000,  0.000000000000000, -0.161324040000000 ]  - [  0.000000000000000, -2.248696790000000,  0.000000000000000 ]  - [ -0.185459610000000,  0.000000000000000, -3.070139740000001 ]- # 17 (S)  - [ -2.564997510000000,  0.000000000000000, -0.130375230000000 ]  - [  0.000000000000000, -3.036911010000000,  0.000000000000000 ]  - [ -0.164597620000000,  0.000000000000000, -1.980535990000000 ]- # 18 (S)  - [ -2.564997510000000,  0.000000000000000, -0.130375230000000 ]  - [  0.000000000000000, -3.036911010000000,  0.000000000000000 ]  - [ -0.164597620000000,  0.000000000000000, -1.980535990000000 ]- # 19 (Ho)  - [  3.934008670000000,  0.000000000000000,  0.058659910000000 ]  - [  0.000000000000000,  3.761422160000000,  0.000000000000000 ]  - [  0.306030320000000,  0.000000000000000,  3.448305530000000 ]- # 20 (Ho)  - [  3.934008670000000,  0.000000000000000,  0.058659910000000 ]  - [  0.000000000000000,  3.761422160000000,  0.000000000000000 ]  - [  0.306030320000000,  0.000000000000000,  3.448305530000001 ]- # 21 (Ho)  - [  3.832016370000000,  0.000000000000000, -0.259246290000000 ]  - [  0.000000000000000,  4.438975210000000,  0.000000000000000 ]  - [ -0.111013160000000,  0.000000000000000,  3.901877380000001 ]- # 22 (Ho)  - [  3.832016370000000,  0.000000000000000, -0.259246290000000 ]  - [  0.000000000000000,  4.438975210000000,  0.000000000000000 ]  - [ -0.111013160000000,  0.000000000000000,  3.901877380000001 ]- # 23 (Ho)  - [  3.975465440000000,  0.000000000000000,  0.920200880000000 ]  - [  0.000000000000000,  4.388296410000000,  0.000000000000000 ]  - [  0.665198530000000,  0.000000000000000,  4.102329080000000 ]- # 24 (Ho)  - [  3.975465440000000,  0.000000000000000,  0.920200880000000 ]  - [  0.000000000000000,  4.388296410000000,  0.000000000000000 ]  - [  0.665198530000000,  0.000000000000000,  4.102329080000000 ]- # 25 (Ho)  - [  3.201333680000000,  0.000000000000000, -0.258634340000000 ]  - [  0.000000000000000,  4.641864900000000,  0.000000000000000 ]  - [ -0.581385690000000,  0.000000000000000,  4.466989330000000 ]- # 26 (Ho)  - [  3.201333680000000,  0.000000000000000, -0.258634340000000 ]  - [  0.000000000000000,  4.641864900000000,  0.000000000000000 ]  - [ -0.581385690000000,  0.000000000000000,  4.466989330000000 ]- # 27 (Ho)  - [  4.029770970000000,  0.000000000000000, -0.098048640000000 ]  - [  0.000000000000000,  3.694082970000000,  0.000000000000000 ]  - [ -0.017092310000000,  0.000000000000000,  3.490994380000001 ]- # 28 (Ho)  - [  4.029770970000000,  0.000000000000000, -0.098048640000000 ]  - [  0.000000000000000,  3.694082970000000,  0.000000000000000 ]  - [ -0.017092310000000,  0.000000000000000,  3.490994380000001 ]- # 29 (Ho)  - [  4.075558630000000,  0.000000000000000, -0.084176630000000 ]  - [  0.000000000000000,  3.614129720000000,  0.000000000000000 ]  - [ -0.060434490000000,  0.000000000000000,  3.173620780000000 ]- # 30 (Ho)  - [  4.075558630000000,  0.000000000000000, -0.084176630000000 ]  - [  0.000000000000000,  3.614129720000000,  0.000000000000000 ]  - [ -0.060434490000000,  0.000000000000000,  3.173620780000001 ]dielectric_constant:  - [  7.210916010000000,  0.000000000000000,  0.042492290000000 ]  - [  0.000000000000000,  7.235424650000000,  0.000000000000000 ]  - [  0.042510100000000,  0.000000000000000,  7.038797220000000 ]displacements:- atom:    1  displacement:    [   0.0099999997277472,  0.0000000000000000, -0.0000023334645425 ]  forces:  - [  -0.0698997500000000,  0.0000000000000000, -0.0187779400000000 ]  - [  -0.0005078300000000,  0.0000329700000000, -0.0013243100000000 ]  - [  -0.0005078300000000, -0.0000329700000000, -0.0013243100000000 ]  - [   0.0034161900000000, -0.0048362800000000, -0.0019190300000000 ]  - [  -0.0013438100000000,  0.0000000000000000,  0.0000772000000000 ]  - [   0.0034161900000000,  0.0048362800000000, -0.0019190300000000 ]  - [  -0.0001201500000000,  0.0000000000000000,  0.0005765600000000 ]  - [   0.0000268500000000,  0.0002415300000000,  0.0007643900000000 ]  - [   0.0000268500000000, -0.0002415300000000,  0.0007643900000000 ]  - [  -0.0002728800000000, -0.0001079600000000,  0.0000275500000000 ]  - [  -0.0002259100000000,  0.0000000000000000, -0.0001950900000000 ]  - [  -0.0002728800000000,  0.0001079600000000,  0.0000275500000000 ]  - [  -0.0010266900000000,  0.0000000000000000, -0.0000037600000000 ]  - [  -0.0011258200000000,  0.0000316700000000, -0.0002517800000000 ]  - [  -0.0011258200000000, -0.0000316700000000, -0.0002517800000000 ]  - 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[   0.0002659100000000,  0.0000000000000000, -0.0005467300000000 ]  - [   0.0003766400000000,  0.0000282900000000, -0.0003002700000000 ]  - [   0.0003766400000000, -0.0000282900000000, -0.0003002700000000 ]  - [  -0.0000147600000000, -0.0000287400000000,  0.0007447800000000 ]  - [  -0.0000804300000000,  0.0000000000000000,  0.0008644100000000 ]  - [  -0.0000147600000000,  0.0000287400000000,  0.0007447800000000 ]  - [  -0.0000774500000000,  0.0000000000000000, -0.0006156000000000 ]  - [  -0.0000566600000000, -0.0000079500000000, -0.0006226500000000 ]  - [  -0.0000566600000000,  0.0000079500000000, -0.0006226500000000 ]  - [  -0.0003640700000000,  0.0000000000000000,  0.0008532000000000 ]  - [  -0.0004220000000000, -0.0000046700000000,  0.0004993000000000 ]  - [  -0.0004220000000000,  0.0000046700000000,  0.0004993000000000 ]  - [   0.0008295700000000,  0.0000516700000000, -0.0004988900000000 ]  - [   0.0007616700000000,  0.0000000000000000, -0.0006512100000000 ]  - [   0.0008295700000000, -0.0000516700000000, -0.0004988900000000 ]  - [   0.0123761600000000,  0.0000000000000000, -0.0087793900000000 ]  - [   0.0037679000000000,  0.0003957100000000,  0.0001592900000000 ]  - [   0.0037679000000000, -0.0003957100000000,  0.0001592900000000 ]  - [   0.0119400600000000, -0.0126480400000000,  0.0110366600000000 ]  - [  -0.0010048000000000,  0.0000000000000000,  0.0012771900000000 ]  - [   0.0119400600000000,  0.0126480400000000,  0.0110366600000000 ]  - [   0.0002571600000000,  0.0000000000000000,  0.0032429100000000 ]  - [   0.0009733800000000, -0.0002053800000000,  0.0001609700000000 ]  - [   0.0009733800000000,  0.0002053800000000,  0.0001609700000000 ]  - [  -0.0024787300000000,  0.0000650700000000, -0.0005914100000000 ]  - [  -0.0015796000000000,  0.0000000000000000, -0.0002092400000000 ]  - [  -0.0024787300000000, -0.0000650700000000, -0.0005914100000000 ]  - [  -0.0018692700000000,  0.0000000000000000, -0.0007944800000000 ]  - [  -0.0015350500000000, -0.0000756700000000,  0.0002919100000000 ]  - [  -0.0015350500000000,  0.0000756700000000,  0.0002919100000000 ]  - [   0.0014127000000000, -0.0003686300000000, -0.0020413200000000 ]  - [   0.0012645300000000,  0.0000000000000000, -0.0009643600000000 ]  - [   0.0014127000000000,  0.0003686300000000, -0.0020413200000000 ]  - [   0.0086910800000000,  0.0000000000000000,  0.0059512800000000 ]  - [   0.0007966600000000, -0.0012802000000000, -0.0000979000000000 ]  - [   0.0007966600000000,  0.0012802000000000, -0.0000979000000000 ]  - [  -0.0046101500000000, -0.0012574600000000,  0.0008007000000000 ]  - [  -0.0016083700000000,  0.0000000000000000,  0.0008689500000000 ]  - [  -0.0046101500000000,  0.0012574600000000,  0.0008007000000000 ]  - [  -0.0003918600000000,  0.0000000000000000, -0.0007406700000000 ]  - [  -0.0003787900000000, -0.0000529800000000, -0.0007858600000000 ]  - [  -0.0003787900000000,  0.0000529800000000, -0.0007858600000000 ]  - [   0.0002095600000000,  0.0000171500000000,  0.0002946000000000 ]  - [   0.0002653700000000,  0.0000000000000000,  0.0004204700000000 ]  - [   0.0002095600000000, -0.0000171500000000,  0.0002946000000000 ]- atom:    1  displacement:    [  -0.0099999997277472,  0.0000000000000000,  0.0000023334645425 ]  forces:  - [   0.0715643000000000,  0.0000000000000000,  0.0176220000000000 ]  - [   0.0023634100000000, -0.0000404600000000,  0.0005395100000000 ]  - [   0.0023634100000000,  0.0000404600000000,  0.0005395100000000 ]  - [  -0.0052974800000000,  0.0048758200000000,  0.0027163900000000 ]  - [  -0.0005178000000000,  0.0000000000000000,  0.0007002600000000 ]  - [  -0.0052974800000000, -0.0048758200000000,  0.0027163900000000 ]  - [   0.0004571000000000,  0.0000000000000000,  0.0002471400000000 ]  - [   0.0003104900000000, -0.0002406900000000,  0.0000567900000000 ]  - [   0.0003104900000000,  0.0002406900000000,  0.0000567900000000 ]  - [  -0.0000635600000000,  0.0001091600000000, -0.0008479100000000 ]  - [  -0.0001126900000000,  0.0000000000000000, -0.0006247100000000 ]  - [  -0.0000635600000000, -0.0001091600000000, -0.0008479100000000 ]  - [  -0.0014966900000000,  0.0000000000000000, -0.0010303400000000 ]  - [  -0.0013965900000000, -0.0000312600000000, -0.0007804500000000 ]  - [  -0.0013965900000000,  0.0000312600000000, -0.0007804500000000 ]  - [   0.0012073900000000, -0.0000421600000000,  0.0000437700000000 ]  - [   0.0011951000000000,  0.0000000000000000,  0.0003866600000000 ]  - [   0.0012073900000000,  0.0000421600000000,  0.0000437700000000 ]  - [  -0.0069834900000000,  0.0000000000000000, -0.0039815200000000 ]  - [  -0.0013521300000000,  0.0017018200000000, -0.0005534100000000 ]  - [  -0.0013521300000000, -0.0017018200000000, -0.0005534100000000 ]  - [   0.0012579000000000, -0.0021149900000000, -0.0014368000000000 ]  - [  -0.0004596100000000,  0.0000000000000000,  0.0008951000000000 ]  - [   0.0012579000000000,  0.0021149900000000, -0.0014368000000000 ]  - [   0.0002037400000000,  0.0000000000000000, -0.0005951700000000 ]  - [   0.0006132500000000, -0.0001809100000000,  0.0015610500000000 ]  - [   0.0006132500000000,  0.0001809100000000,  0.0015610500000000 ]  - [  -0.0012901900000000, -0.0000077100000000, -0.0015303600000000 ]  - [  -0.0010325100000000,  0.0000000000000000, -0.0017274800000000 ]  - [  -0.0012901900000000,  0.0000077100000000, -0.0015303600000000 ]  - [  -0.0024231100000000,  0.0000000000000000,  0.0024371500000000 ]  - [  -0.0000157000000000,  0.0000569300000000,  0.0009393800000000 ]  - [  -0.0000157000000000, -0.0000569300000000,  0.0009393800000000 ]  - [   0.0008897500000000, -0.0009920700000000,  0.0000692100000000 ]  - [  -0.0001335000000000,  0.0000000000000000, -0.0007143100000000 ]  - [   0.0008897500000000,  0.0009920700000000,  0.0000692100000000 ]  - [  -0.0011308400000000, -0.0021275700000000, -0.0020226100000000 ]  - [   0.0007319100000000,  0.0000000000000000, -0.0018700100000000 ]  - [  -0.0011308400000000,  0.0021275700000000, -0.0020226100000000 ]  - [  -0.0131580800000000,  0.0000000000000000,  0.0052040300000000 ]  - [  -0.0011619700000000, -0.0003107600000000,  0.0022772100000000 ]  - [  -0.0011619700000000,  0.0003107600000000,  0.0022772100000000 ]  - [  -0.0004602800000000,  0.0000463200000000,  0.0002523400000000 ]  - [  -0.0003659400000000,  0.0000000000000000,  0.0003376100000000 ]  - [  -0.0004602800000000, -0.0000463200000000,  0.0002523400000000 ]  - 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