# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/564ade67-277b-48b3-b15a-40e9bd053a33/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 / P4/nmm (129) / materials id 753594](https://mdr.nims.go.jp/datasets/5edd077d-cac6-4e98-96aa-e57c66cff41f)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "P4/nmm"  number: 129  Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [   3,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.965458500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.965458500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.730295520000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.282677550000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.717322450000000 ]    mass: 208.980400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.252177648561951,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.252177648561951,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.174511069544281 ] # c*unit_cell:  lattice:  - [     3.965458500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.965458500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.730295520000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.282677550000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.717322450000000 ]    mass: 208.980400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 6supercell:  lattice:  - [    11.896375500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.896375500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.460591040000001 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.166666666666667,  0.000000000000000,  0.141338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.141338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.833333333333333,  0.000000000000000,  0.141338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.166666666666667,  0.333333333333333,  0.141338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 5    coordinates: [  0.500000000000000,  0.333333333333333,  0.141338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.833333333333333,  0.333333333333333,  0.141338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 7    coordinates: [  0.166666666666667,  0.666666666666667,  0.141338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 8    coordinates: [  0.500000000000000,  0.666666666666667,  0.141338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 9    coordinates: [  0.833333333333333,  0.666666666666667,  0.141338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 10    coordinates: [  0.166666666666667,  0.000000000000000,  0.641338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.641338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 12    coordinates: [  0.833333333333333,  0.000000000000000,  0.641338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 13    coordinates: [  0.166666666666667,  0.333333333333333,  0.641338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 14    coordinates: [  0.500000000000000,  0.333333333333333,  0.641338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 15    coordinates: [  0.833333333333333,  0.333333333333333,  0.641338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 16    coordinates: [  0.166666666666667,  0.666666666666667,  0.641338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 17    coordinates: [  0.500000000000000,  0.666666666666667,  0.641338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 18    coordinates: [  0.833333333333333,  0.666666666666667,  0.641338775000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 19    coordinates: [  0.000000000000000,  0.166666666666667,  0.358661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.333333333333333,  0.166666666666667,  0.358661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.666666666666667,  0.166666666666667,  0.358661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.358661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 23    coordinates: [  0.333333333333333,  0.500000000000000,  0.358661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.666666666666667,  0.500000000000000,  0.358661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 25    coordinates: [  0.000000000000000,  0.833333333333333,  0.358661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 26    coordinates: [  0.333333333333333,  0.833333333333333,  0.358661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 27    coordinates: [  0.666666666666667,  0.833333333333333,  0.358661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 28    coordinates: [  0.000000000000000,  0.166666666666667,  0.858661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 29    coordinates: [  0.333333333333333,  0.166666666666667,  0.858661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 30    coordinates: [  0.666666666666667,  0.166666666666667,  0.858661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.858661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 32    coordinates: [  0.333333333333333,  0.500000000000000,  0.858661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 33    coordinates: [  0.666666666666667,  0.500000000000000,  0.858661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 34    coordinates: [  0.000000000000000,  0.833333333333333,  0.858661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 35    coordinates: [  0.333333333333333,  0.833333333333333,  0.858661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 36    coordinates: [  0.666666666666667,  0.833333333333333,  0.858661225000000 ]    mass: 208.980400    reduced_to: 19  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.333333333333333,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.666666666666667,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333333333333,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 42    coordinates: [  0.666666666666667,  0.333333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 44    coordinates: [  0.333333333333333,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 45    coordinates: [  0.666666666666667,  0.666666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 47    coordinates: [  0.333333333333333,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 48    coordinates: [  0.666666666666667,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 50    coordinates: [  0.333333333333333,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 51    coordinates: [  0.666666666666667,  0.333333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 53    coordinates: [  0.333333333333333,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 54    coordinates: [  0.666666666666667,  0.666666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 55    coordinates: [  0.166666666666667,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.833333333333333,  0.166666666666667,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.166666666666667,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 60    coordinates: [  0.833333333333333,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 61    coordinates: [  0.166666666666667,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 62    coordinates: [  0.500000000000000,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 63    coordinates: [  0.833333333333333,  0.833333333333333,  0.250000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 64    coordinates: [  0.166666666666667,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 65    coordinates: [  0.500000000000000,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 66    coordinates: [  0.833333333333333,  0.166666666666667,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 67    coordinates: [  0.166666666666667,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 69    coordinates: [  0.833333333333333,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 70    coordinates: [  0.166666666666667,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 71    coordinates: [  0.500000000000000,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 72    coordinates: [  0.833333333333333,  0.833333333333333,  0.750000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: F  # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 74    coordinates: [  0.333333333333333,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 75    coordinates: [  0.666666666666667,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 76    coordinates: [  0.000000000000000,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 77    coordinates: [  0.333333333333333,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 78    coordinates: [  0.666666666666667,  0.333333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 79    coordinates: [  0.000000000000000,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 80    coordinates: [  0.333333333333333,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 81    coordinates: [  0.666666666666667,  0.666666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 82    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 83    coordinates: [  0.333333333333333,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 84    coordinates: [  0.666666666666667,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 85    coordinates: [  0.000000000000000,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 86    coordinates: [  0.333333333333333,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 87    coordinates: [  0.666666666666667,  0.333333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 88    coordinates: [  0.000000000000000,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 89    coordinates: [  0.333333333333333,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 90    coordinates: [  0.666666666666667,  0.666666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 73  - symbol: F  # 91    coordinates: [  0.166666666666667,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 92    coordinates: [  0.500000000000000,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 93    coordinates: [  0.833333333333333,  0.166666666666667,  0.000000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 94    coordinates: [  0.166666666666667,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 95    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 96    coordinates: [  0.833333333333333,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 97    coordinates: [  0.166666666666667,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 98    coordinates: [  0.500000000000000,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 99    coordinates: [  0.833333333333333,  0.833333333333333,  0.000000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 100    coordinates: [  0.166666666666667,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 101    coordinates: [  0.500000000000000,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 102    coordinates: [  0.833333333333333,  0.166666666666667,  0.500000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 103    coordinates: [  0.166666666666667,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 105    coordinates: [  0.833333333333333,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 106    coordinates: [  0.166666666666667,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 107    coordinates: [  0.500000000000000,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 91  - symbol: F  # 108    coordinates: [  0.833333333333333,  0.833333333333333,  0.500000000000000 ]    mass: 18.998403    reduced_to: 91born_effective_charge:- # 1 (Bi)  - [  4.736660890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.736660890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.186882740000000 ]- # 2 (Bi)  - [  4.736660890000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.736660890000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.186882740000000 ]- # 3 (O)  - [ -3.103777520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.103777520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.892358990000000 ]- # 4 (O)  - [ -3.103777520000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -3.103777520000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.892358990000000 ]- # 5 (F)  - [ -1.632883370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.632883370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.294523750000000 ]- # 6 (F)  - [ -1.632883370000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.632883370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.294523750000000 ]dielectric_constant:  - [  5.169125470000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.169125470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.552531940000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1026322100000000,  0.0000000000000000, -0.0015225300000000 ]  - 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