# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5006765-cd17-4d1b-9d06-616fb5506b41/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 BiOF / Pnma (62) / materials id 753360](https://mdr.nims.go.jp/datasets/fea4a2eb-382b-4af4-a0d4-1a9b3bfc28c8)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     6.355255910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.584091440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.600012140000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.706958430000000,  0.750000000000000,  0.102781670000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.793041570000000,  0.250000000000000,  0.602781670000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.206958430000000,  0.750000000000000,  0.397218330000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.293041570000000,  0.250000000000000,  0.897218330000000 ]    mass: 208.980400  - symbol: O  # 5    coordinates: [  0.510936170000000,  0.750000000000000,  0.858716820000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.989063830000000,  0.250000000000000,  0.358716820000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.010936170000000,  0.750000000000000,  0.641283180000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.489063830000000,  0.250000000000000,  0.141283180000000 ]    mass: 15.999400  - symbol: F  # 9    coordinates: [  0.641394280000000,  0.750000000000000,  0.420006140000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.858605720000000,  0.250000000000000,  0.920006140000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.141394280000000,  0.750000000000000,  0.079993860000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.358605720000000,  0.250000000000000,  0.579993860000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.157350075931089,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.279010738632271,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.131578737188701 ] # c*unit_cell:  lattice:  - [     6.355255910000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.584091440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.600012140000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.706958430000000,  0.750000000000000,  0.102781670000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.793041570000000,  0.250000000000000,  0.602781670000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.206958430000000,  0.750000000000000,  0.397218330000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.293041570000000,  0.250000000000000,  0.897218330000000 ]    mass: 208.980400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.510936170000000,  0.750000000000000,  0.858716820000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.989063830000000,  0.250000000000000,  0.358716820000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.010936170000000,  0.750000000000000,  0.641283180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.489063830000000,  0.250000000000000,  0.141283180000000 ]    mass: 15.999400    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.641394280000000,  0.750000000000000,  0.420006140000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.858605720000000,  0.250000000000000,  0.920006140000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.141394280000000,  0.750000000000000,  0.079993860000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.358605720000000,  0.250000000000000,  0.579993860000000 ]    mass: 18.998403    reduced_to: 12supercell:  lattice:  - [    12.710511820000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.752274320000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.200024279999999 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.353479215000000,  0.250000000000000,  0.051390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.853479215000000,  0.250000000000000,  0.051390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.353479215000000,  0.583333333333333,  0.051390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.853479215000000,  0.583333333333333,  0.051390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 5    coordinates: [  0.353479215000000,  0.916666666666667,  0.051390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.853479215000000,  0.916666666666667,  0.051390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 7    coordinates: [  0.353479215000000,  0.250000000000000,  0.551390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 8    coordinates: [  0.853479215000000,  0.250000000000000,  0.551390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 9    coordinates: [  0.353479215000000,  0.583333333333333,  0.551390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 10    coordinates: [  0.853479215000000,  0.583333333333333,  0.551390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 11    coordinates: [  0.353479215000000,  0.916666666666667,  0.551390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 12    coordinates: [  0.853479215000000,  0.916666666666667,  0.551390835000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 13    coordinates: [  0.396520785000000,  0.083333333333333,  0.301390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.896520785000000,  0.083333333333333,  0.301390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.396520785000000,  0.416666666666667,  0.301390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.896520785000000,  0.416666666666667,  0.301390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 17    coordinates: [  0.396520785000000,  0.750000000000000,  0.301390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 18    coordinates: [  0.896520785000000,  0.750000000000000,  0.301390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 19    coordinates: [  0.396520785000000,  0.083333333333333,  0.801390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 20    coordinates: [  0.896520785000000,  0.083333333333333,  0.801390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 21    coordinates: [  0.396520785000000,  0.416666666666667,  0.801390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 22    coordinates: [  0.896520785000000,  0.416666666666667,  0.801390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 23    coordinates: [  0.396520785000000,  0.750000000000000,  0.801390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 24    coordinates: [  0.896520785000000,  0.750000000000000,  0.801390835000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 25    coordinates: [  0.103479215000000,  0.250000000000000,  0.198609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.603479215000000,  0.250000000000000,  0.198609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 27    coordinates: [  0.103479215000000,  0.583333333333333,  0.198609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 28    coordinates: [  0.603479215000000,  0.583333333333333,  0.198609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 29    coordinates: [  0.103479215000000,  0.916666666666667,  0.198609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 30    coordinates: [  0.603479215000000,  0.916666666666667,  0.198609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 31    coordinates: [  0.103479215000000,  0.250000000000000,  0.698609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 32    coordinates: [  0.603479215000000,  0.250000000000000,  0.698609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 33    coordinates: [  0.103479215000000,  0.583333333333333,  0.698609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 34    coordinates: [  0.603479215000000,  0.583333333333333,  0.698609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 35    coordinates: [  0.103479215000000,  0.916666666666667,  0.698609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 36    coordinates: [  0.603479215000000,  0.916666666666667,  0.698609165000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 37    coordinates: [  0.146520785000000,  0.083333333333333,  0.448609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.646520785000000,  0.083333333333333,  0.448609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 39    coordinates: [  0.146520785000000,  0.416666666666667,  0.448609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 40    coordinates: [  0.646520785000000,  0.416666666666667,  0.448609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 41    coordinates: [  0.146520785000000,  0.750000000000000,  0.448609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 42    coordinates: [  0.646520785000000,  0.750000000000000,  0.448609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 43    coordinates: [  0.146520785000000,  0.083333333333333,  0.948609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 44    coordinates: [  0.646520785000000,  0.083333333333333,  0.948609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 45    coordinates: [  0.146520785000000,  0.416666666666667,  0.948609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 46    coordinates: [  0.646520785000000,  0.416666666666667,  0.948609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 47    coordinates: [  0.146520785000000,  0.750000000000000,  0.948609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 48    coordinates: [  0.646520785000000,  0.750000000000000,  0.948609165000000 ]    mass: 208.980400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.255468085000000,  0.250000000000000,  0.429358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.755468085000000,  0.250000000000000,  0.429358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.255468085000000,  0.583333333333333,  0.429358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.755468085000000,  0.583333333333333,  0.429358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.255468085000000,  0.916666666666667,  0.429358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.755468085000000,  0.916666666666667,  0.429358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.255468085000000,  0.250000000000000,  0.929358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.755468085000000,  0.250000000000000,  0.929358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.255468085000000,  0.583333333333333,  0.929358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 58    coordinates: [  0.755468085000000,  0.583333333333333,  0.929358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 59    coordinates: [  0.255468085000000,  0.916666666666667,  0.929358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 60    coordinates: [  0.755468085000000,  0.916666666666667,  0.929358410000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 61    coordinates: [  0.494531915000000,  0.083333333333333,  0.179358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.994531915000000,  0.083333333333333,  0.179358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.494531915000000,  0.416666666666667,  0.179358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.994531915000000,  0.416666666666667,  0.179358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.494531915000000,  0.750000000000000,  0.179358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 66    coordinates: [  0.994531915000000,  0.750000000000000,  0.179358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 67    coordinates: [  0.494531915000000,  0.083333333333333,  0.679358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 68    coordinates: [  0.994531915000000,  0.083333333333333,  0.679358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 69    coordinates: [  0.494531915000000,  0.416666666666667,  0.679358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 70    coordinates: [  0.994531915000000,  0.416666666666667,  0.679358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 71    coordinates: [  0.494531915000000,  0.750000000000000,  0.679358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 72    coordinates: [  0.994531915000000,  0.750000000000000,  0.679358410000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 73    coordinates: [  0.005468085000000,  0.250000000000000,  0.320641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.505468085000000,  0.250000000000000,  0.320641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.005468085000000,  0.583333333333333,  0.320641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.505468085000000,  0.583333333333333,  0.320641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.005468085000000,  0.916666666666667,  0.320641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.505468085000000,  0.916666666666667,  0.320641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.005468085000000,  0.250000000000000,  0.820641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.505468085000000,  0.250000000000000,  0.820641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 81    coordinates: [  0.005468085000000,  0.583333333333333,  0.820641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 82    coordinates: [  0.505468085000000,  0.583333333333333,  0.820641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 83    coordinates: [  0.005468085000000,  0.916666666666667,  0.820641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 84    coordinates: [  0.505468085000000,  0.916666666666667,  0.820641590000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 85    coordinates: [  0.244531915000000,  0.083333333333333,  0.070641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.744531915000000,  0.083333333333333,  0.070641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.244531915000000,  0.416666666666667,  0.070641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.744531915000000,  0.416666666666667,  0.070641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.244531915000000,  0.750000000000000,  0.070641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 90    coordinates: [  0.744531915000000,  0.750000000000000,  0.070641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 91    coordinates: [  0.244531915000000,  0.083333333333333,  0.570641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 92    coordinates: [  0.744531915000000,  0.083333333333333,  0.570641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 93    coordinates: [  0.244531915000000,  0.416666666666667,  0.570641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 94    coordinates: [  0.744531915000000,  0.416666666666667,  0.570641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 95    coordinates: [  0.244531915000000,  0.750000000000000,  0.570641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 96    coordinates: [  0.744531915000000,  0.750000000000000,  0.570641590000000 ]    mass: 15.999400    reduced_to: 85  - symbol: F  # 97    coordinates: [  0.320697140000000,  0.250000000000000,  0.210003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 98    coordinates: [  0.820697140000000,  0.250000000000000,  0.210003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 99    coordinates: [  0.320697140000000,  0.583333333333333,  0.210003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 100    coordinates: [  0.820697140000000,  0.583333333333333,  0.210003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 101    coordinates: [  0.320697140000000,  0.916666666666667,  0.210003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 102    coordinates: [  0.820697140000000,  0.916666666666667,  0.210003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 103    coordinates: [  0.320697140000000,  0.250000000000000,  0.710003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 104    coordinates: [  0.820697140000000,  0.250000000000000,  0.710003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 105    coordinates: [  0.320697140000000,  0.583333333333333,  0.710003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 106    coordinates: [  0.820697140000000,  0.583333333333333,  0.710003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 107    coordinates: [  0.320697140000000,  0.916666666666667,  0.710003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 108    coordinates: [  0.820697140000000,  0.916666666666667,  0.710003070000000 ]    mass: 18.998403    reduced_to: 97  - symbol: F  # 109    coordinates: [  0.429302860000000,  0.083333333333333,  0.460003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 110    coordinates: [  0.929302860000000,  0.083333333333333,  0.460003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 111    coordinates: [  0.429302860000000,  0.416666666666667,  0.460003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 112    coordinates: [  0.929302860000000,  0.416666666666667,  0.460003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 113    coordinates: [  0.429302860000000,  0.750000000000000,  0.460003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 114    coordinates: [  0.929302860000000,  0.750000000000000,  0.460003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 115    coordinates: [  0.429302860000000,  0.083333333333333,  0.960003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 116    coordinates: [  0.929302860000000,  0.083333333333333,  0.960003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 117    coordinates: [  0.429302860000000,  0.416666666666667,  0.960003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 118    coordinates: [  0.929302860000000,  0.416666666666667,  0.960003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 119    coordinates: [  0.429302860000000,  0.750000000000000,  0.960003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 120    coordinates: [  0.929302860000000,  0.750000000000000,  0.960003070000000 ]    mass: 18.998403    reduced_to: 109  - symbol: F  # 121    coordinates: [  0.070697140000000,  0.250000000000000,  0.039996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 122    coordinates: [  0.570697140000000,  0.250000000000000,  0.039996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 123    coordinates: [  0.070697140000000,  0.583333333333333,  0.039996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 124    coordinates: [  0.570697140000000,  0.583333333333333,  0.039996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 125    coordinates: [  0.070697140000000,  0.916666666666667,  0.039996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 126    coordinates: [  0.570697140000000,  0.916666666666667,  0.039996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 127    coordinates: [  0.070697140000000,  0.250000000000000,  0.539996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 128    coordinates: [  0.570697140000000,  0.250000000000000,  0.539996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 129    coordinates: [  0.070697140000000,  0.583333333333333,  0.539996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 130    coordinates: [  0.570697140000000,  0.583333333333333,  0.539996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 131    coordinates: [  0.070697140000000,  0.916666666666667,  0.539996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 132    coordinates: [  0.570697140000000,  0.916666666666667,  0.539996930000000 ]    mass: 18.998403    reduced_to: 121  - symbol: F  # 133    coordinates: [  0.179302860000000,  0.083333333333333,  0.289996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 134    coordinates: [  0.679302860000000,  0.083333333333333,  0.289996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 135    coordinates: [  0.179302860000000,  0.416666666666667,  0.289996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 136    coordinates: [  0.679302860000000,  0.416666666666667,  0.289996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 137    coordinates: [  0.179302860000000,  0.750000000000000,  0.289996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 138    coordinates: [  0.679302860000000,  0.750000000000000,  0.289996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 139    coordinates: [  0.179302860000000,  0.083333333333333,  0.789996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 140    coordinates: [  0.679302860000000,  0.083333333333333,  0.789996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 141    coordinates: [  0.179302860000000,  0.416666666666667,  0.789996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 142    coordinates: [  0.679302860000000,  0.416666666666667,  0.789996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 143    coordinates: [  0.179302860000000,  0.750000000000000,  0.789996930000000 ]    mass: 18.998403    reduced_to: 133  - symbol: F  # 144    coordinates: [  0.679302860000000,  0.750000000000000,  0.789996930000000 ]    mass: 18.998403    reduced_to: 133born_effective_charge:- # 1 (Bi)  - [  3.956514440000000,  0.000000000000000,  0.366180720000000 ]  - [  0.000000000000000,  4.950105760000000,  0.000000000000000 ]  - [  0.296967510000000,  0.000000000000000,  4.105715440000000 ]- # 2 (Bi)  - [  3.956514440000000,  0.000000000000000, -0.366180720000000 ]  - [  0.000000000000000,  4.950105760000000,  0.000000000000000 ]  - [ -0.296967510000000,  0.000000000000000,  4.105715440000000 ]- # 3 (Bi)  - [  3.956514440000000,  0.000000000000000, -0.366180720000000 ]  - [  0.000000000000000,  4.950105760000000,  0.000000000000000 ]  - [ -0.296967510000000,  0.000000000000000,  4.105715440000000 ]- # 4 (Bi)  - [  3.956514440000000,  0.000000000000000,  0.366180720000000 ]  - [  0.000000000000000,  4.950105760000000,  0.000000000000000 ]  - [  0.296967510000000,  0.000000000000000,  4.105715440000000 ]- # 5 (O)  - [ -2.324373190000000,  0.000000000000000, -0.315579230000000 ]  - [  0.000000000000000, -3.196891650000000,  0.000000000000000 ]  - [ -0.290260730000000,  0.000000000000000, -1.934942270000000 ]- # 6 (O)  - [ -2.324373190000000,  0.000000000000000,  0.315579230000000 ]  - [  0.000000000000000, -3.196891650000000,  0.000000000000000 ]  - [  0.290260730000000,  0.000000000000000, -1.934942270000000 ]- # 7 (O)  - [ -2.324373190000000,  0.000000000000000,  0.315579230000000 ]  - [  0.000000000000000, -3.196891650000000,  0.000000000000000 ]  - [  0.290260730000000,  0.000000000000000, -1.934942270000000 ]- # 8 (O)  - [ -2.324373190000000,  0.000000000000000, -0.315579230000000 ]  - [  0.000000000000000, -3.196891650000000,  0.000000000000000 ]  - [ -0.290260730000000,  0.000000000000000, -1.934942270000000 ]- # 9 (F)  - [ -1.632141250000000,  0.000000000000000, -0.708603890000000 ]  - [  0.000000000000000, -1.753214120000000,  0.000000000000000 ]  - [ -0.194615120000000,  0.000000000000000, -2.170773170000000 ]- # 10 (F)  - [ -1.632141250000000,  0.000000000000000,  0.708603890000000 ]  - [  0.000000000000000, -1.753214120000000,  0.000000000000000 ]  - [  0.194615120000000,  0.000000000000000, -2.170773170000000 ]- # 11 (F)  - [ -1.632141250000000,  0.000000000000000,  0.708603890000000 ]  - [  0.000000000000000, -1.753214120000000,  0.000000000000000 ]  - [  0.194615120000000,  0.000000000000000, -2.170773170000000 ]- # 12 (F)  - [ -1.632141250000000,  0.000000000000000, -0.708603890000000 ]  - [  0.000000000000000, -1.753214120000000,  0.000000000000000 ]  - [ -0.194615120000000,  0.000000000000000, -2.170773170000000 ]dielectric_constant:  - [  4.833742460000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.732502280000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.731813260000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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