# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce06282f-0d06-40a6-bbfa-1115fbcfaf77/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 Ge(Bi3O5)4 / I23 (197) / materials id 23352](https://mdr.nims.go.jp/datasets/74541cdb-ec63-45b4-8e0a-e6a57aade758)

## 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: "I23"  number: 197  Hall_symbol: "I 2 2 3"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -5.047081735000000,     5.047081735000000,     5.047081735000000 ] # a  - [     5.047081735000000,    -5.047081735000000,     5.047081735000000 ] # b  - [     5.047081735000000,     5.047081735000000,    -5.047081735000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.203533800000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.796466200000000,  0.796466200000000,  0.796466200000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.203533800000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.203533800000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.605384500000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.394615500000000,  0.394615500000000,  0.394615500000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.605384500000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.605384500000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.378143070000000,  0.124242350000000,  0.765321840000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.641079490000000,  0.875757650000000,  0.253900720000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.621856930000000,  0.387178770000000,  0.746099280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.875757650000000,  0.253900720000000,  0.641079490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.765321840000000,  0.378143070000000,  0.124242350000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.358920510000000,  0.612821230000000,  0.234678160000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.124242350000000,  0.765321840000000,  0.378143070000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.746099280000000,  0.621856930000000,  0.387178770000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.387178770000000,  0.746099280000000,  0.621856930000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.253900720000000,  0.641079490000000,  0.875757650000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.612821230000000,  0.234678160000000,  0.358920510000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.234678160000000,  0.358920510000000,  0.612821230000000 ]    mass: 15.999400  - symbol: Ge # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000  - symbol: Bi # 22    coordinates: [  0.810353730000000,  0.145128540000000,  0.305395090000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.160266550000000,  0.854871460000000,  0.665225190000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.189646270000000,  0.495041360000000,  0.334774810000000 ]    mass: 208.980400  - symbol: Bi # 25    coordinates: [  0.854871460000000,  0.665225190000000,  0.160266550000000 ]    mass: 208.980400  - symbol: Bi # 26    coordinates: [  0.305395090000000,  0.810353730000000,  0.145128540000000 ]    mass: 208.980400  - symbol: Bi # 27    coordinates: [  0.694604910000000,  0.839733450000000,  0.504958640000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.504958640000000,  0.694604910000000,  0.839733450000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.665225190000000,  0.160266550000000,  0.854871460000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.495041360000000,  0.334774810000000,  0.189646270000000 ]    mass: 208.980400  - symbol: Bi # 31    coordinates: [  0.334774810000000,  0.189646270000000,  0.495041360000000 ]    mass: 208.980400  - symbol: Bi # 32    coordinates: [  0.145128540000000,  0.305395090000000,  0.810353730000000 ]    mass: 208.980400  - symbol: Bi # 33    coordinates: [  0.839733450000000,  0.504958640000000,  0.694604910000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.099067149345462,     0.099067149345462 ] # a*  - [     0.099067149345462,     0.000000000000000,     0.099067149345462 ] # b*  - [     0.099067149345462,     0.099067149345462,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.094163470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.094163470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.094163470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.898233100000000,  0.101766900000000,  0.101766900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.398233100000000,  0.398233100000000,  0.398233100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.601766900000000,  0.601766900000000,  0.398233100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.101766900000000,  0.898233100000000,  0.101766900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.697307750000000,  0.302692250000000,  0.302692250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.197307750000000,  0.197307750000000,  0.197307750000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.802692250000000,  0.802692250000000,  0.197307750000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.302692250000000,  0.697307750000000,  0.302692250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.255710560000000,  0.509611280000000,  0.868531790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.244289440000000,  0.009611280000000,  0.631468210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.255710560000000,  0.490388720000000,  0.131468210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.009611280000000,  0.631468210000000,  0.244289440000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.868531790000000,  0.255710560000000,  0.509611280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.244289440000000,  0.990388720000000,  0.368531790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.509611280000000,  0.868531790000000,  0.255710560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.131468210000000,  0.255710560000000,  0.490388720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.490388720000000,  0.131468210000000,  0.255710560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.631468210000000,  0.244289440000000,  0.009611280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.990388720000000,  0.368531790000000,  0.244289440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.368531790000000,  0.244289440000000,  0.990388720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.398233100000000,  0.601766900000000,  0.601766900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.898233100000000,  0.898233100000000,  0.898233100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 23    coordinates: [  0.101766900000000,  0.101766900000000,  0.898233100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.601766900000000,  0.398233100000000,  0.601766900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 25    coordinates: [  0.197307750000000,  0.802692250000000,  0.802692250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.697307750000000,  0.697307750000000,  0.697307750000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 27    coordinates: [  0.302692250000000,  0.302692250000000,  0.697307750000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.802692250000000,  0.197307750000000,  0.802692250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 29    coordinates: [  0.755710560000000,  0.009611280000000,  0.368531790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.744289440000000,  0.509611280000000,  0.131468210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.755710560000000,  0.990388720000000,  0.631468210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 32    coordinates: [  0.509611280000000,  0.131468210000000,  0.744289440000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 33    coordinates: [  0.368531790000000,  0.755710560000000,  0.009611280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 34    coordinates: [  0.744289440000000,  0.490388720000000,  0.868531790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 35    coordinates: [  0.009611280000000,  0.368531790000000,  0.755710560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 36    coordinates: [  0.631468210000000,  0.755710560000000,  0.990388720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 37    coordinates: [  0.990388720000000,  0.631468210000000,  0.755710560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 38    coordinates: [  0.131468210000000,  0.744289440000000,  0.509611280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 39    coordinates: [  0.490388720000000,  0.868531790000000,  0.744289440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 40    coordinates: [  0.868531790000000,  0.744289440000000,  0.490388720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Ge # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Ge # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 72.640000    reduced_to: 41  - symbol: Bi # 43    coordinates: [  0.820084950000000,  0.485310140000000,  0.325043590000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 44    coordinates: [  0.679915050000000,  0.985310140000000,  0.174956410000000 ]    mass: 208.980400    reduced_to: 44  - symbol: Bi # 45    coordinates: [  0.320084950000000,  0.014689860000000,  0.174956410000000 ]    mass: 208.980400    reduced_to: 45  - symbol: Bi # 46    coordinates: [  0.985310140000000,  0.174956410000000,  0.679915050000000 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 47    coordinates: [  0.325043590000000,  0.820084950000000,  0.485310140000000 ]    mass: 208.980400    reduced_to: 47  - symbol: Bi # 48    coordinates: [  0.325043590000000,  0.179915050000000,  0.514689860000000 ]    mass: 208.980400    reduced_to: 48  - symbol: Bi # 49    coordinates: [  0.514689860000000,  0.325043590000000,  0.179915050000000 ]    mass: 208.980400    reduced_to: 49  - symbol: Bi # 50    coordinates: [  0.174956410000000,  0.679915050000000,  0.985310140000000 ]    mass: 208.980400    reduced_to: 50  - symbol: Bi # 51    coordinates: [  0.014689860000000,  0.174956410000000,  0.320084950000000 ]    mass: 208.980400    reduced_to: 51  - symbol: Bi # 52    coordinates: [  0.174956410000000,  0.320084950000000,  0.014689860000000 ]    mass: 208.980400    reduced_to: 52  - symbol: Bi # 53    coordinates: [  0.485310140000000,  0.325043590000000,  0.820084950000000 ]    mass: 208.980400    reduced_to: 53  - symbol: Bi # 54    coordinates: [  0.179915050000000,  0.514689860000000,  0.325043590000000 ]    mass: 208.980400    reduced_to: 54  - symbol: Bi # 55    coordinates: [  0.320084950000000,  0.985310140000000,  0.825043590000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 56    coordinates: [  0.179915050000000,  0.485310140000000,  0.674956410000000 ]    mass: 208.980400    reduced_to: 44  - symbol: Bi # 57    coordinates: [  0.820084950000000,  0.514689860000000,  0.674956410000000 ]    mass: 208.980400    reduced_to: 45  - symbol: Bi # 58    coordinates: [  0.485310140000000,  0.674956410000000,  0.179915050000000 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 59    coordinates: [  0.825043590000000,  0.320084950000000,  0.985310140000000 ]    mass: 208.980400    reduced_to: 47  - symbol: Bi # 60    coordinates: [  0.825043590000000,  0.679915050000000,  0.014689860000000 ]    mass: 208.980400    reduced_to: 48  - symbol: Bi # 61    coordinates: [  0.014689860000000,  0.825043590000000,  0.679915050000000 ]    mass: 208.980400    reduced_to: 49  - symbol: Bi # 62    coordinates: [  0.674956410000000,  0.179915050000000,  0.485310140000000 ]    mass: 208.980400    reduced_to: 50  - symbol: Bi # 63    coordinates: [  0.514689860000000,  0.674956410000000,  0.820084950000000 ]    mass: 208.980400    reduced_to: 51  - symbol: Bi # 64    coordinates: [  0.674956410000000,  0.820084950000000,  0.514689860000000 ]    mass: 208.980400    reduced_to: 52  - symbol: Bi # 65    coordinates: [  0.985310140000000,  0.825043590000000,  0.320084950000000 ]    mass: 208.980400    reduced_to: 53  - symbol: Bi # 66    coordinates: [  0.679915050000000,  0.014689860000000,  0.825043590000000 ]    mass: 208.980400    reduced_to: 54supercell:  lattice:  - [    10.094163470000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.094163470000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.094163470000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.898233100000000,  0.101766900000000,  0.101766900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.398233100000000,  0.398233100000000,  0.398233100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.601766900000000,  0.601766900000000,  0.398233100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.101766900000000,  0.898233100000000,  0.101766900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.697307750000000,  0.302692250000000,  0.302692250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.197307750000000,  0.197307750000000,  0.197307750000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.802692250000000,  0.802692250000000,  0.197307750000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.302692250000000,  0.697307750000000,  0.302692250000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.255710560000000,  0.509611280000000,  0.868531790000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.244289440000000,  0.009611280000000,  0.631468210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.255710560000000,  0.490388720000000,  0.131468210000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.009611280000000,  0.631468210000000,  0.244289440000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.868531790000000,  0.255710560000000,  0.509611280000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.244289440000000,  0.990388720000000,  0.368531790000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.509611280000000,  0.868531790000000,  0.255710560000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.131468210000000,  0.255710560000000,  0.490388720000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.490388720000000,  0.131468210000000,  0.255710560000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.631468210000000,  0.244289440000000,  0.009611280000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.990388720000000,  0.368531790000000,  0.244289440000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.368531790000000,  0.244289440000000,  0.990388720000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.398233100000000,  0.601766900000000,  0.601766900000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.898233100000000,  0.898233100000000,  0.898233100000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 23    coordinates: [  0.101766900000000,  0.101766900000000,  0.898233100000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.601766900000000,  0.398233100000000,  0.601766900000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 25    coordinates: [  0.197307750000000,  0.802692250000000,  0.802692250000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.697307750000000,  0.697307750000000,  0.697307750000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 27    coordinates: [  0.302692250000000,  0.302692250000000,  0.697307750000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.802692250000000,  0.197307750000000,  0.802692250000000 ]    mass: 15.999400    reduced_to: 8  - 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