# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c8bf4443-ad6b-4b56-9ef8-f291f3699c74/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 HoHO2 / P2_1/m (11) / materials id 626173](https://mdr.nims.go.jp/datasets/4c95b47c-0d45-42c2-b0ea-3fbcd7dee746)

## 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:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     4.254349899999999,     0.000000000000000,     0.044330580000000 ] # a  - [     0.000000000000000,     3.578849610000000,     0.000000000000000 ] # b  - [    -1.979635050000000,     0.000000000000000,     5.538810260000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.333170880000000,  0.250000000000000,  0.689575450000000 ]    mass: 164.930320  - symbol: Ho # 2    coordinates: [  0.666829120000000,  0.750000000000000,  0.310424550000000 ]    mass: 164.930320  - symbol: H  # 3    coordinates: [  0.988192680000000,  0.250000000000000,  0.078609550000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.011807320000000,  0.750000000000000,  0.921390450000000 ]    mass: 1.007940  - symbol: O  # 5    coordinates: [  0.766439550000000,  0.250000000000000,  0.551569430000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.233560450000000,  0.750000000000000,  0.448430570000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.751612130000000,  0.250000000000000,  0.061171010000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.248387870000000,  0.750000000000000,  0.938828990000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.234181388873889,     0.000000000000000,     0.083699145432079 ] # a*  - [     0.000000000000000,     0.279419397005620,     0.000000000000000 ] # b*  - [    -0.001874300852831,     0.000000000000000,     0.179874290970475 ] # c*unit_cell:  lattice:  - [     4.254349900000000,     0.000000000000000,     0.044330580000000 ] # a  - [     0.000000000000000,     3.578849610000000,     0.000000000000000 ] # b  - [    -1.979635050000000,     0.000000000000000,     5.538810260000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.333170880000000,  0.250000000000000,  0.689575450000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.666829120000000,  0.750000000000000,  0.310424550000000 ]    mass: 164.930320    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.988192680000000,  0.250000000000000,  0.078609550000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.011807320000000,  0.750000000000000,  0.921390450000000 ]    mass: 1.007940    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.766439550000000,  0.250000000000000,  0.551569430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.233560450000000,  0.750000000000000,  0.448430570000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.751612130000000,  0.250000000000000,  0.061171010000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.248387870000000,  0.750000000000000,  0.938828990000000 ]    mass: 15.999400    reduced_to: 8supercell:  lattice:  - [    12.763049700000000,     0.000000000000000,     0.132991740000000 ] # a  - [     0.000000000000000,    10.736548830000000,     0.000000000000000 ] # b  - [    -3.959270100000000,     0.000000000000000,    11.077620520000000 ] # c  points:  - symbol: Ho # 1    coordinates: [  0.111056960000000,  0.083333333333333,  0.344787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 2    coordinates: [  0.444390293333333,  0.083333333333333,  0.344787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 3    coordinates: [  0.777723626666667,  0.083333333333333,  0.344787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 4    coordinates: [  0.111056960000000,  0.416666666666667,  0.344787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 5    coordinates: [  0.444390293333333,  0.416666666666667,  0.344787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 6    coordinates: [  0.777723626666667,  0.416666666666667,  0.344787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 7    coordinates: [  0.111056960000000,  0.750000000000000,  0.344787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 8    coordinates: [  0.444390293333333,  0.750000000000000,  0.344787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 9    coordinates: [  0.777723626666667,  0.750000000000000,  0.344787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 10    coordinates: [  0.111056960000000,  0.083333333333333,  0.844787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 11    coordinates: [  0.444390293333333,  0.083333333333333,  0.844787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 12    coordinates: [  0.777723626666667,  0.083333333333333,  0.844787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 13    coordinates: [  0.111056960000000,  0.416666666666667,  0.844787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 14    coordinates: [  0.444390293333333,  0.416666666666667,  0.844787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 15    coordinates: [  0.777723626666667,  0.416666666666667,  0.844787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 16    coordinates: [  0.111056960000000,  0.750000000000000,  0.844787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 17    coordinates: [  0.444390293333333,  0.750000000000000,  0.844787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 18    coordinates: [  0.777723626666667,  0.750000000000000,  0.844787725000000 ]    mass: 164.930320    reduced_to: 1  - symbol: Ho # 19    coordinates: [  0.222276373333333,  0.250000000000000,  0.155212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 20    coordinates: [  0.555609706666667,  0.250000000000000,  0.155212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 21    coordinates: [  0.888943040000000,  0.250000000000000,  0.155212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 22    coordinates: [  0.222276373333333,  0.583333333333333,  0.155212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 23    coordinates: [  0.555609706666667,  0.583333333333333,  0.155212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 24    coordinates: [  0.888943040000000,  0.583333333333333,  0.155212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 25    coordinates: [  0.222276373333333,  0.916666666666667,  0.155212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 26    coordinates: [  0.555609706666667,  0.916666666666667,  0.155212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 27    coordinates: [  0.888943040000000,  0.916666666666667,  0.155212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 28    coordinates: [  0.222276373333333,  0.250000000000000,  0.655212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 29    coordinates: [  0.555609706666667,  0.250000000000000,  0.655212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 30    coordinates: [  0.888943040000000,  0.250000000000000,  0.655212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 31    coordinates: [  0.222276373333333,  0.583333333333333,  0.655212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 32    coordinates: [  0.555609706666667,  0.583333333333333,  0.655212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 33    coordinates: [  0.888943040000000,  0.583333333333333,  0.655212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 34    coordinates: [  0.222276373333333,  0.916666666666667,  0.655212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 35    coordinates: [  0.555609706666667,  0.916666666666667,  0.655212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 36    coordinates: [  0.888943040000000,  0.916666666666667,  0.655212275000000 ]    mass: 164.930320    reduced_to: 19  - symbol: H  # 37    coordinates: [  0.329397560000000,  0.083333333333333,  0.039304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.662730893333333,  0.083333333333333,  0.039304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.996064226666667,  0.083333333333333,  0.039304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 40    coordinates: [  0.329397560000000,  0.416666666666667,  0.039304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 41    coordinates: [  0.662730893333333,  0.416666666666667,  0.039304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 42    coordinates: [  0.996064226666667,  0.416666666666667,  0.039304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 43    coordinates: [  0.329397560000000,  0.750000000000000,  0.039304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 44    coordinates: [  0.662730893333333,  0.750000000000000,  0.039304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 45    coordinates: [  0.996064226666667,  0.750000000000000,  0.039304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 46    coordinates: [  0.329397560000000,  0.083333333333333,  0.539304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 47    coordinates: [  0.662730893333333,  0.083333333333333,  0.539304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 48    coordinates: [  0.996064226666667,  0.083333333333333,  0.539304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 49    coordinates: [  0.329397560000000,  0.416666666666667,  0.539304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 50    coordinates: [  0.662730893333333,  0.416666666666667,  0.539304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 51    coordinates: [  0.996064226666667,  0.416666666666667,  0.539304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 52    coordinates: [  0.329397560000000,  0.750000000000000,  0.539304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 53    coordinates: [  0.662730893333333,  0.750000000000000,  0.539304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 54    coordinates: [  0.996064226666667,  0.750000000000000,  0.539304775000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 55    coordinates: [  0.003935773333333,  0.250000000000000,  0.460695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 56    coordinates: [  0.337269106666667,  0.250000000000000,  0.460695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 57    coordinates: [  0.670602440000000,  0.250000000000000,  0.460695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 58    coordinates: [  0.003935773333333,  0.583333333333333,  0.460695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 59    coordinates: [  0.337269106666667,  0.583333333333333,  0.460695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 60    coordinates: [  0.670602440000000,  0.583333333333333,  0.460695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 61    coordinates: [  0.003935773333333,  0.916666666666667,  0.460695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 62    coordinates: [  0.337269106666667,  0.916666666666667,  0.460695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 63    coordinates: [  0.670602440000000,  0.916666666666667,  0.460695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 64    coordinates: [  0.003935773333333,  0.250000000000000,  0.960695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 65    coordinates: [  0.337269106666667,  0.250000000000000,  0.960695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 66    coordinates: [  0.670602440000000,  0.250000000000000,  0.960695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 67    coordinates: [  0.003935773333333,  0.583333333333333,  0.960695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 68    coordinates: [  0.337269106666667,  0.583333333333333,  0.960695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 69    coordinates: [  0.670602440000000,  0.583333333333333,  0.960695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 70    coordinates: [  0.003935773333333,  0.916666666666667,  0.960695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 71    coordinates: [  0.337269106666667,  0.916666666666667,  0.960695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: H  # 72    coordinates: [  0.670602440000000,  0.916666666666667,  0.960695225000000 ]    mass: 1.007940    reduced_to: 55  - symbol: O  # 73    coordinates: [  0.255479850000000,  0.083333333333333,  0.275784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.588813183333333,  0.083333333333333,  0.275784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.922146516666667,  0.083333333333333,  0.275784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.255479850000000,  0.416666666666667,  0.275784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.588813183333333,  0.416666666666667,  0.275784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.922146516666667,  0.416666666666667,  0.275784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.255479850000000,  0.750000000000000,  0.275784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.588813183333333,  0.750000000000000,  0.275784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.922146516666667,  0.750000000000000,  0.275784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.255479850000000,  0.083333333333333,  0.775784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.588813183333333,  0.083333333333333,  0.775784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.922146516666667,  0.083333333333333,  0.775784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.255479850000000,  0.416666666666667,  0.775784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 86    coordinates: [  0.588813183333333,  0.416666666666667,  0.775784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 87    coordinates: [  0.922146516666667,  0.416666666666667,  0.775784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 88    coordinates: [  0.255479850000000,  0.750000000000000,  0.775784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 89    coordinates: [  0.588813183333333,  0.750000000000000,  0.775784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 90    coordinates: [  0.922146516666667,  0.750000000000000,  0.775784715000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 91    coordinates: [  0.077853483333333,  0.250000000000000,  0.224215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 92    coordinates: [  0.411186816666667,  0.250000000000000,  0.224215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 93    coordinates: [  0.744520150000000,  0.250000000000000,  0.224215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 94    coordinates: [  0.077853483333333,  0.583333333333333,  0.224215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 95    coordinates: [  0.411186816666667,  0.583333333333333,  0.224215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 96    coordinates: [  0.744520150000000,  0.583333333333333,  0.224215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 97    coordinates: [  0.077853483333333,  0.916666666666667,  0.224215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 98    coordinates: [  0.411186816666667,  0.916666666666667,  0.224215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 99    coordinates: [  0.744520150000000,  0.916666666666667,  0.224215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 100    coordinates: [  0.077853483333333,  0.250000000000000,  0.724215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 101    coordinates: [  0.411186816666667,  0.250000000000000,  0.724215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 102    coordinates: [  0.744520150000000,  0.250000000000000,  0.724215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 103    coordinates: [  0.077853483333333,  0.583333333333333,  0.724215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 104    coordinates: [  0.411186816666667,  0.583333333333333,  0.724215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 105    coordinates: [  0.744520150000000,  0.583333333333333,  0.724215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 106    coordinates: [  0.077853483333333,  0.916666666666667,  0.724215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 107    coordinates: [  0.411186816666667,  0.916666666666667,  0.724215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 108    coordinates: [  0.744520150000000,  0.916666666666667,  0.724215285000000 ]    mass: 15.999400    reduced_to: 91  - symbol: O  # 109    coordinates: [  0.250537376666667,  0.083333333333333,  0.030585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.583870710000000,  0.083333333333333,  0.030585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.917204043333333,  0.083333333333333,  0.030585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.250537376666667,  0.416666666666667,  0.030585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.583870710000000,  0.416666666666667,  0.030585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 114    coordinates: [  0.917204043333333,  0.416666666666667,  0.030585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 115    coordinates: [  0.250537376666667,  0.750000000000000,  0.030585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 116    coordinates: [  0.583870710000000,  0.750000000000000,  0.030585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 117    coordinates: [  0.917204043333333,  0.750000000000000,  0.030585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 118    coordinates: [  0.250537376666667,  0.083333333333333,  0.530585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 119    coordinates: [  0.583870710000000,  0.083333333333333,  0.530585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 120    coordinates: [  0.917204043333333,  0.083333333333333,  0.530585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 121    coordinates: [  0.250537376666667,  0.416666666666667,  0.530585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 122    coordinates: [  0.583870710000000,  0.416666666666667,  0.530585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 123    coordinates: [  0.917204043333333,  0.416666666666667,  0.530585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 124    coordinates: [  0.250537376666667,  0.750000000000000,  0.530585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 125    coordinates: [  0.583870710000000,  0.750000000000000,  0.530585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 126    coordinates: [  0.917204043333333,  0.750000000000000,  0.530585505000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 127    coordinates: [  0.082795956666667,  0.250000000000000,  0.469414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 128    coordinates: [  0.416129290000000,  0.250000000000000,  0.469414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 129    coordinates: [  0.749462623333333,  0.250000000000000,  0.469414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 130    coordinates: [  0.082795956666667,  0.583333333333333,  0.469414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 131    coordinates: [  0.416129290000000,  0.583333333333333,  0.469414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 132    coordinates: [  0.749462623333333,  0.583333333333333,  0.469414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 133    coordinates: [  0.082795956666667,  0.916666666666667,  0.469414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 134    coordinates: [  0.416129290000000,  0.916666666666667,  0.469414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 135    coordinates: [  0.749462623333333,  0.916666666666667,  0.469414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 136    coordinates: [  0.082795956666667,  0.250000000000000,  0.969414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 137    coordinates: [  0.416129290000000,  0.250000000000000,  0.969414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 138    coordinates: [  0.749462623333333,  0.250000000000000,  0.969414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 139    coordinates: [  0.082795956666667,  0.583333333333333,  0.969414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 140    coordinates: [  0.416129290000000,  0.583333333333333,  0.969414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 141    coordinates: [  0.749462623333333,  0.583333333333333,  0.969414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 142    coordinates: [  0.082795956666667,  0.916666666666667,  0.969414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 143    coordinates: [  0.416129290000000,  0.916666666666667,  0.969414495000000 ]    mass: 15.999400    reduced_to: 127  - symbol: O  # 144    coordinates: [  0.749462623333333,  0.916666666666667,  0.969414495000000 ]    mass: 15.999400    reduced_to: 127born_effective_charge:- # 1 (Ho)  - [  3.729138850000000,  0.000000000000000,  0.047352000000000 ]  - [  0.000000000000000,  3.720594270000000,  0.000000000000000 ]  - [  0.027243260000000,  0.000000000000000,  3.404814030000000 ]- # 2 (Ho)  - [  3.729138850000000,  0.000000000000000,  0.047352000000000 ]  - [  0.000000000000000,  3.720594270000001,  0.000000000000000 ]  - [  0.027243260000000,  0.000000000000000,  3.404814030000001 ]- # 3 (H)  - [  0.362486090000000,  0.000000000000000, -0.099745500000000 ]  - [  0.000000000000000,  0.542603330000000,  0.000000000000000 ]  - [ -0.092236320000000,  0.000000000000000,  0.445719430000000 ]- # 4 (H)  - [  0.362486090000000,  0.000000000000000, -0.099745500000000 ]  - [  0.000000000000000,  0.542603330000000,  0.000000000000000 ]  - [ -0.092236320000000,  0.000000000000000,  0.445719430000000 ]- # 5 (O)  - [ -2.823052060000000,  0.000000000000000,  0.036853570000000 ]  - [  0.000000000000000, -2.469788990000000,  0.000000000000000 ]  - [  0.022360420000000,  0.000000000000000, -1.821849820000000 ]- # 6 (O)  - [ -2.823052060000000,  0.000000000000000,  0.036853570000000 ]  - [  0.000000000000000, -2.469788990000000,  0.000000000000000 ]  - [  0.022360420000000,  0.000000000000000, -1.821849820000000 ]- # 7 (O)  - [ -1.268572870000000,  0.000000000000000,  0.015539930000000 ]  - [  0.000000000000000, -1.793408610000000,  0.000000000000000 ]  - [  0.042632640000000,  0.000000000000000, -2.028683640000000 ]- # 8 (O)  - [ -1.268572870000000,  0.000000000000000,  0.015539930000000 ]  - [  0.000000000000000, -1.793408610000000,  0.000000000000000 ]  - [  0.042632640000000,  0.000000000000000, -2.028683640000000 ]dielectric_constant:  - [  3.883517360000000,  0.000000000000000, -0.027847580000000 ]  - [  0.000000000000000,  3.943911010000000,  0.000000000000000 ]  - [ -0.027849110000000,  0.000000000000000,  3.642010640000000 ]displacements:- atom:    1  displacement:    [   0.0099994571559830,  0.0000000000000000,  0.0001041949406676 ]  forces:  - [  -0.1593312800000000,  0.0000000000000000, -0.0035891000000000 ]  - [   0.0215407700000000,  0.0000000000000000,  0.0022757100000000 ]  - [   0.0214202100000000,  0.0000000000000000, -0.0017562300000000 ]  - [  -0.0085461900000000, -0.0005575400000000,  0.0023708700000000 ]  - [   0.0030662700000000,  0.0032077600000000, -0.0001097400000000 ]  - [   0.0030727300000000, -0.0027354300000000, -0.0006119000000000 ]  - [  -0.0085461900000000,  0.0005575400000000,  0.0023708700000000 ]  - [   0.0030662700000000, -0.0032077600000000, -0.0001097400000000 ]  - [   0.0030727300000000,  0.0027354300000000, -0.0006119000000000 ]  - [  -0.0025795800000000,  0.0000000000000000, -0.0037980200000000 ]  - 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[  -0.0005685400000000,  0.0000000000000000, -0.0007633100000000 ]  - [  -0.0013946200000000,  0.0000000000000000,  0.0003418700000000 ]  - [   0.0126039200000000, -0.0014760700000000,  0.0016010100000000 ]  - [  -0.0032539400000000,  0.0038089400000000, -0.0028346800000000 ]  - [  -0.0021203000000000, -0.0012605000000000,  0.0008468200000000 ]  - [   0.0013716900000000, -0.0000082100000000,  0.0020306300000000 ]  - [  -0.0013047000000000, -0.0002767700000000, -0.0000258100000000 ]  - [  -0.0013055300000000,  0.0002471200000000, -0.0018134100000000 ]  - [   0.0006012100000000,  0.0000000000000000,  0.0005997400000000 ]  - [  -0.0010539500000000,  0.0000000000000000, -0.0000929400000000 ]  - [  -0.0007691600000000,  0.0000000000000000, -0.0005696700000000 ]  - [   0.0013716900000000,  0.0000082100000000,  0.0020306300000000 ]  - [  -0.0013047000000000,  0.0002767700000000, -0.0000258100000000 ]  - [  -0.0013055300000000, -0.0002471200000000, -0.0018134100000000 ]- atom:    1  displacement:    [  -0.0099994571559830,  0.0000000000000000, -0.0001041949406676 ]  forces:  - 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