# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/47ae732b-924e-466b-b26e-19d2466d8cec/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 AsIF12 / Pa-3 (205) / materials id 555340](https://mdr.nims.go.jp/datasets/2a97346e-85b5-4b75-a391-b6aff674c9e9)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.443907599999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.443907599999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.443907599999999 ] # c  points:  - symbol: As # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: I  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470  - symbol: F  # 9    coordinates: [  0.884099110000000,  0.639716360000000,  0.562467790000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.440241450000000,  0.602693100000000,  0.643110010000000 ]    mass: 18.998403  - symbol: F  # 11    coordinates: [  0.897306900000000,  0.356889990000000,  0.940241450000000 ]    mass: 18.998403  - symbol: F  # 12    coordinates: [  0.115900890000000,  0.139716360000000,  0.937532210000000 ]    mass: 18.998403  - symbol: F  # 13    coordinates: [  0.360283640000000,  0.437532210000000,  0.115900890000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.384099110000000,  0.860283640000000,  0.437532210000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.356889990000000,  0.940241450000000,  0.897306900000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.059758550000000,  0.397306900000000,  0.143110010000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.360283640000000,  0.062467790000000,  0.615900890000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.884099110000000,  0.860283640000000,  0.062467790000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.059758550000000,  0.102693100000000,  0.643110010000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.559758550000000,  0.397306900000000,  0.356889990000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.860283640000000,  0.062467790000000,  0.884099110000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.437532210000000,  0.115900890000000,  0.360283640000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.143110010000000,  0.440241450000000,  0.897306900000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.639716360000000,  0.562467790000000,  0.884099110000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.639716360000000,  0.937532210000000,  0.384099110000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.643110010000000,  0.059758550000000,  0.102693100000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.615900890000000,  0.360283640000000,  0.062467790000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.856889990000000,  0.940241450000000,  0.602693100000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.937532210000000,  0.115900890000000,  0.139716360000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.062467790000000,  0.615900890000000,  0.360283640000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.102693100000000,  0.643110010000000,  0.059758550000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.559758550000000,  0.102693100000000,  0.856889990000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.643110010000000,  0.440241450000000,  0.602693100000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.139716360000000,  0.562467790000000,  0.615900890000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.397306900000000,  0.143110010000000,  0.059758550000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.143110010000000,  0.059758550000000,  0.397306900000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.062467790000000,  0.884099110000000,  0.860283640000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.440241450000000,  0.897306900000000,  0.143110010000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.139716360000000,  0.937532210000000,  0.115900890000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.384099110000000,  0.639716360000000,  0.937532210000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.856889990000000,  0.559758550000000,  0.102693100000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.897306900000000,  0.143110010000000,  0.440241450000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.860283640000000,  0.437532210000000,  0.384099110000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.602693100000000,  0.643110010000000,  0.440241450000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.602693100000000,  0.856889990000000,  0.940241450000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.115900890000000,  0.360283640000000,  0.437532210000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.562467790000000,  0.615900890000000,  0.139716360000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.437532210000000,  0.384099110000000,  0.860283640000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.356889990000000,  0.559758550000000,  0.397306900000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.940241450000000,  0.602693100000000,  0.856889990000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.615900890000000,  0.139716360000000,  0.562467790000000 ]    mass: 18.998403  - symbol: F  # 52    coordinates: [  0.937532210000000,  0.384099110000000,  0.639716360000000 ]    mass: 18.998403  - symbol: F  # 53    coordinates: [  0.940241450000000,  0.897306900000000,  0.356889990000000 ]    mass: 18.998403  - symbol: F  # 54    coordinates: [  0.397306900000000,  0.356889990000000,  0.559758550000000 ]    mass: 18.998403  - symbol: F  # 55    coordinates: [  0.102693100000000,  0.856889990000000,  0.559758550000000 ]    mass: 18.998403  - symbol: F  # 56    coordinates: [  0.562467790000000,  0.884099110000000,  0.639716360000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.105888371885384,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.105888371885384,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.105888371885384 ] # c*unit_cell:  lattice:  - [     9.443907599999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.443907599999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.443907599999999 ] # c  points:  - symbol: As # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.884099110000000,  0.639716360000000,  0.562467790000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.440241450000000,  0.602693100000000,  0.643110010000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.897306900000000,  0.356889990000000,  0.940241450000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.115900890000000,  0.139716360000000,  0.937532210000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.360283640000000,  0.437532210000000,  0.115900890000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.384099110000000,  0.860283640000000,  0.437532210000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.356889990000000,  0.940241450000000,  0.897306900000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.059758550000000,  0.397306900000000,  0.143110010000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.360283640000000,  0.062467790000000,  0.615900890000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.884099110000000,  0.860283640000000,  0.062467790000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.059758550000000,  0.102693100000000,  0.643110010000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.559758550000000,  0.397306900000000,  0.356889990000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.860283640000000,  0.062467790000000,  0.884099110000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.437532210000000,  0.115900890000000,  0.360283640000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.143110010000000,  0.440241450000000,  0.897306900000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.639716360000000,  0.562467790000000,  0.884099110000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.639716360000000,  0.937532210000000,  0.384099110000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.643110010000000,  0.059758550000000,  0.102693100000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.615900890000000,  0.360283640000000,  0.062467790000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.856889990000000,  0.940241450000000,  0.602693100000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.937532210000000,  0.115900890000000,  0.139716360000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.062467790000000,  0.615900890000000,  0.360283640000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.102693100000000,  0.643110010000000,  0.059758550000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.559758550000000,  0.102693100000000,  0.856889990000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.643110010000000,  0.440241450000000,  0.602693100000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.139716360000000,  0.562467790000000,  0.615900890000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.397306900000000,  0.143110010000000,  0.059758550000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.143110010000000,  0.059758550000000,  0.397306900000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.062467790000000,  0.884099110000000,  0.860283640000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.440241450000000,  0.897306900000000,  0.143110010000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.139716360000000,  0.937532210000000,  0.115900890000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.384099110000000,  0.639716360000000,  0.937532210000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.856889990000000,  0.559758550000000,  0.102693100000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.897306900000000,  0.143110010000000,  0.440241450000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.860283640000000,  0.437532210000000,  0.384099110000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.602693100000000,  0.643110010000000,  0.440241450000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.602693100000000,  0.856889990000000,  0.940241450000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.115900890000000,  0.360283640000000,  0.437532210000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.562467790000000,  0.615900890000000,  0.139716360000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.437532210000000,  0.384099110000000,  0.860283640000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.356889990000000,  0.559758550000000,  0.397306900000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.940241450000000,  0.602693100000000,  0.856889990000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.615900890000000,  0.139716360000000,  0.562467790000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.937532210000000,  0.384099110000000,  0.639716360000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.940241450000000,  0.897306900000000,  0.356889990000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.397306900000000,  0.356889990000000,  0.559758550000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.102693100000000,  0.856889990000000,  0.559758550000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.562467790000000,  0.884099110000000,  0.639716360000000 ]    mass: 18.998403    reduced_to: 56supercell:  lattice:  - [     9.443907599999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.443907599999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.443907599999999 ] # c  points:  - symbol: As # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 1  - symbol: As # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 2  - symbol: As # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 3  - symbol: As # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 7  - symbol: I  # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 8  - symbol: F  # 9    coordinates: [  0.884099110000000,  0.639716360000000,  0.562467790000000 ]    mass: 18.998403    reduced_to: 9  - symbol: F  # 10    coordinates: [  0.440241450000000,  0.602693100000000,  0.643110010000000 ]    mass: 18.998403    reduced_to: 10  - symbol: F  # 11    coordinates: [  0.897306900000000,  0.356889990000000,  0.940241450000000 ]    mass: 18.998403    reduced_to: 11  - symbol: F  # 12    coordinates: [  0.115900890000000,  0.139716360000000,  0.937532210000000 ]    mass: 18.998403    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.360283640000000,  0.437532210000000,  0.115900890000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.384099110000000,  0.860283640000000,  0.437532210000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.356889990000000,  0.940241450000000,  0.897306900000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.059758550000000,  0.397306900000000,  0.143110010000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.360283640000000,  0.062467790000000,  0.615900890000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.884099110000000,  0.860283640000000,  0.062467790000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.059758550000000,  0.102693100000000,  0.643110010000000 ]    mass: 18.998403    reduced_to: 19  - 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