# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/173edb93-d73a-455e-95e8-1c91655a4fd6/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 GeBi2O5 / Pnma (62) / materials id 23553](https://mdr.nims.go.jp/datasets/2d0b85aa-b81a-42b2-8116-522a321a66b4)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.042040869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.935045230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.858527170000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.247840520000000,  0.750000000000000,  0.866358790000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.752159480000000,  0.250000000000000,  0.133641210000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.252159480000000,  0.250000000000000,  0.366358790000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.747840520000000,  0.750000000000000,  0.633641210000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.440233060000000,  0.750000000000000,  0.311409770000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.559766940000000,  0.250000000000000,  0.688590230000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.059766940000000,  0.250000000000000,  0.811409770000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.940233060000000,  0.750000000000000,  0.188590230000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.251994410000000,  0.750000000000000,  0.521388690000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.748005590000000,  0.250000000000000,  0.478611310000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.248005590000000,  0.250000000000000,  0.021388690000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.751994410000000,  0.750000000000000,  0.978611310000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.313350400000000,  0.250000000000000,  0.732446660000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.686649600000000,  0.750000000000000,  0.267553340000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.186649600000000,  0.750000000000000,  0.232446660000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.813350400000000,  0.250000000000000,  0.767553340000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.998961830000000,  0.750000000000000,  0.600017860000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.001038170000000,  0.250000000000000,  0.399982140000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.501038170000000,  0.250000000000000,  0.100017860000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.498961830000000,  0.750000000000000,  0.899982140000000 ]    mass: 15.999400  - symbol: Ge # 21    coordinates: [  0.210185590000000,  0.250000000000000,  0.860954310000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.789814410000000,  0.750000000000000,  0.139045690000000 ]    mass: 72.640000  - symbol: Ge # 23    coordinates: [  0.289814410000000,  0.750000000000000,  0.360954310000000 ]    mass: 72.640000  - symbol: Ge # 24    coordinates: [  0.710185590000000,  0.250000000000000,  0.639045690000000 ]    mass: 72.640000  - symbol: Bi # 25    coordinates: [  0.361902780000000,  0.750000000000000,  0.053812830000000 ]    mass: 208.980400  - symbol: Bi # 26    coordinates: [  0.638097220000000,  0.250000000000000,  0.946187170000000 ]    mass: 208.980400  - symbol: Bi # 27    coordinates: [  0.138097220000000,  0.250000000000000,  0.553812830000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.861902780000000,  0.750000000000000,  0.446187170000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.923292110000000,  0.750000000000000,  0.785117530000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.076707890000000,  0.250000000000000,  0.214882470000000 ]    mass: 208.980400  - symbol: Bi # 31    coordinates: [  0.576707890000000,  0.250000000000000,  0.285117530000000 ]    mass: 208.980400  - symbol: Bi # 32    coordinates: [  0.423292110000000,  0.750000000000000,  0.714882470000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.090562968546593,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.254126685095307,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.092093521003733 ] # c*unit_cell:  lattice:  - [    11.042040869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.935045230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.858527170000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.247840520000000,  0.750000000000000,  0.866358790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.752159480000000,  0.250000000000000,  0.133641210000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.252159480000000,  0.250000000000000,  0.366358790000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.747840520000000,  0.750000000000000,  0.633641210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.440233060000000,  0.750000000000000,  0.311409770000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.559766940000000,  0.250000000000000,  0.688590230000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.059766940000000,  0.250000000000000,  0.811409770000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.940233060000000,  0.750000000000000,  0.188590230000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.251994410000000,  0.750000000000000,  0.521388690000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.748005590000000,  0.250000000000000,  0.478611310000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.248005590000000,  0.250000000000000,  0.021388690000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.751994410000000,  0.750000000000000,  0.978611310000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.313350400000000,  0.250000000000000,  0.732446660000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.686649600000000,  0.750000000000000,  0.267553340000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.186649600000000,  0.750000000000000,  0.232446660000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.813350400000000,  0.250000000000000,  0.767553340000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.998961830000000,  0.750000000000000,  0.600017860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.001038170000000,  0.250000000000000,  0.399982140000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.501038170000000,  0.250000000000000,  0.100017860000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.498961830000000,  0.750000000000000,  0.899982140000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Ge # 21    coordinates: [  0.210185590000000,  0.250000000000000,  0.860954310000000 ]    mass: 72.640000    reduced_to: 21  - symbol: Ge # 22    coordinates: [  0.789814410000000,  0.750000000000000,  0.139045690000000 ]    mass: 72.640000    reduced_to: 22  - symbol: Ge # 23    coordinates: [  0.289814410000000,  0.750000000000000,  0.360954310000000 ]    mass: 72.640000    reduced_to: 23  - symbol: Ge # 24    coordinates: [  0.710185590000000,  0.250000000000000,  0.639045690000000 ]    mass: 72.640000    reduced_to: 24  - symbol: Bi # 25    coordinates: [  0.361902780000000,  0.750000000000000,  0.053812830000000 ]    mass: 208.980400    reduced_to: 25  - symbol: Bi # 26    coordinates: [  0.638097220000000,  0.250000000000000,  0.946187170000000 ]    mass: 208.980400    reduced_to: 26  - symbol: Bi # 27    coordinates: [  0.138097220000000,  0.250000000000000,  0.553812830000000 ]    mass: 208.980400    reduced_to: 27  - symbol: Bi # 28    coordinates: [  0.861902780000000,  0.750000000000000,  0.446187170000000 ]    mass: 208.980400    reduced_to: 28  - symbol: Bi # 29    coordinates: [  0.923292110000000,  0.750000000000000,  0.785117530000000 ]    mass: 208.980400    reduced_to: 29  - symbol: Bi # 30    coordinates: [  0.076707890000000,  0.250000000000000,  0.214882470000000 ]    mass: 208.980400    reduced_to: 30  - symbol: Bi # 31    coordinates: [  0.576707890000000,  0.250000000000000,  0.285117530000000 ]    mass: 208.980400    reduced_to: 31  - symbol: Bi # 32    coordinates: [  0.423292110000000,  0.750000000000000,  0.714882470000000 ]    mass: 208.980400    reduced_to: 32supercell:  lattice:  - [    11.042040869999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.805135690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.858527170000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.247840520000000,  0.250000000000000,  0.866358790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.247840520000000,  0.583333333333333,  0.866358790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.247840520000000,  0.916666666666667,  0.866358790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.752159480000000,  0.083333333333333,  0.133641210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.752159480000000,  0.416666666666667,  0.133641210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 6    coordinates: [  0.752159480000000,  0.750000000000000,  0.133641210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 7    coordinates: [  0.252159480000000,  0.083333333333333,  0.366358790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.252159480000000,  0.416666666666667,  0.366358790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.252159480000000,  0.750000000000000,  0.366358790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 10    coordinates: [  0.747840520000000,  0.250000000000000,  0.633641210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.747840520000000,  0.583333333333333,  0.633641210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 12    coordinates: [  0.747840520000000,  0.916666666666667,  0.633641210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 13    coordinates: [  0.440233060000000,  0.250000000000000,  0.311409770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.440233060000000,  0.583333333333333,  0.311409770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.440233060000000,  0.916666666666667,  0.311409770000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.559766940000000,  0.083333333333333,  0.688590230000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.559766940000000,  0.416666666666667,  0.688590230000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 18    coordinates: [  0.559766940000000,  0.750000000000000,  0.688590230000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 19    coordinates: [  0.059766940000000,  0.083333333333333,  0.811409770000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.059766940000000,  0.416666666666667,  0.811409770000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.059766940000000,  0.750000000000000,  0.811409770000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 22    coordinates: [  0.940233060000000,  0.250000000000000,  0.188590230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.940233060000000,  0.583333333333333,  0.188590230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 24    coordinates: [  0.940233060000000,  0.916666666666667,  0.188590230000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 25    coordinates: [  0.251994410000000,  0.250000000000000,  0.521388690000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.251994410000000,  0.583333333333333,  0.521388690000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.251994410000000,  0.916666666666667,  0.521388690000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.748005590000000,  0.083333333333333,  0.478611310000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.748005590000000,  0.416666666666667,  0.478611310000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 30    coordinates: [  0.748005590000000,  0.750000000000000,  0.478611310000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 31    coordinates: [  0.248005590000000,  0.083333333333333,  0.021388690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.248005590000000,  0.416666666666667,  0.021388690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.248005590000000,  0.750000000000000,  0.021388690000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 34    coordinates: [  0.751994410000000,  0.250000000000000,  0.978611310000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.751994410000000,  0.583333333333333,  0.978611310000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 36    coordinates: [  0.751994410000000,  0.916666666666667,  0.978611310000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 37    coordinates: [  0.313350400000000,  0.083333333333333,  0.732446660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.313350400000000,  0.416666666666667,  0.732446660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.313350400000000,  0.750000000000000,  0.732446660000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.686649600000000,  0.250000000000000,  0.267553340000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.686649600000000,  0.583333333333333,  0.267553340000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 42    coordinates: [  0.686649600000000,  0.916666666666667,  0.267553340000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 43    coordinates: [  0.186649600000000,  0.250000000000000,  0.232446660000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.186649600000000,  0.583333333333333,  0.232446660000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.186649600000000,  0.916666666666667,  0.232446660000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 46    coordinates: [  0.813350400000000,  0.083333333333333,  0.767553340000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.813350400000000,  0.416666666666667,  0.767553340000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 48    coordinates: [  0.813350400000000,  0.750000000000000,  0.767553340000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 49    coordinates: [  0.998961830000000,  0.250000000000000,  0.600017860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.998961830000000,  0.583333333333333,  0.600017860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.998961830000000,  0.916666666666667,  0.600017860000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.001038170000000,  0.083333333333333,  0.399982140000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.001038170000000,  0.416666666666667,  0.399982140000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 54    coordinates: [  0.001038170000000,  0.750000000000000,  0.399982140000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 55    coordinates: [  0.501038170000000,  0.083333333333333,  0.100017860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.501038170000000,  0.416666666666667,  0.100017860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.501038170000000,  0.750000000000000,  0.100017860000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 58    coordinates: [  0.498961830000000,  0.250000000000000,  0.899982140000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.498961830000000,  0.583333333333333,  0.899982140000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 60    coordinates: [  0.498961830000000,  0.916666666666667,  0.899982140000000 ]    mass: 15.999400    reduced_to: 58  - symbol: Ge # 61    coordinates: [  0.210185590000000,  0.083333333333333,  0.860954310000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 62    coordinates: [  0.210185590000000,  0.416666666666667,  0.860954310000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 63    coordinates: [  0.210185590000000,  0.750000000000000,  0.860954310000000 ]    mass: 72.640000    reduced_to: 61  - symbol: Ge # 64    coordinates: [  0.789814410000000,  0.250000000000000,  0.139045690000000 ]    mass: 72.640000    reduced_to: 64  - symbol: Ge # 65    coordinates: [  0.789814410000000,  0.583333333333333,  0.139045690000000 ]    mass: 72.640000    reduced_to: 64  - 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