# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7893e963-aae0-4f09-926b-987dcc927978/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 Ga(Bi3O5)4 / I23 (197) / materials id 28632](https://mdr.nims.go.jp/datasets/eeae65af-884d-4e65-939a-df0885ba7a6c)

## 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:  - [    -5.014049840000000,     5.014049840000000,     5.014049840000000 ] # a  - [     5.014049840000000,    -5.014049840000000,     5.014049840000000 ] # b  - [     5.014049840000000,     5.014049840000000,    -5.014049840000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.126432540000000,  0.770499230000000,  0.380799030000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.389700200000000,  0.745633510000000,  0.619200970000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.610299800000000,  0.229500770000000,  0.355933310000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.873567460000000,  0.254366490000000,  0.644066690000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.215330580000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.784669420000000,  0.784669420000000,  0.784669420000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.215330580000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.215330580000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.616479100000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.383520900000000,  0.383520900000000,  0.383520900000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.616479100000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.616479100000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.355933310000000,  0.610299800000000,  0.229500770000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.770499230000000,  0.380799030000000,  0.126432540000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.254366490000000,  0.644066690000000,  0.873567460000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.745633510000000,  0.619200970000000,  0.389700200000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.229500770000000,  0.355933310000000,  0.610299800000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.644066690000000,  0.873567460000000,  0.254366490000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.619200970000000,  0.389700200000000,  0.745633510000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.380799030000000,  0.126432540000000,  0.770499230000000 ]    mass: 15.999400  - symbol: Ga # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000  - symbol: Bi # 22    coordinates: [  0.164858470000000,  0.855641540000000,  0.673721130000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.181920410000000,  0.491137340000000,  0.326278870000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.818079590000000,  0.144358460000000,  0.309216930000000 ]    mass: 208.980400  - symbol: Bi # 25    coordinates: [  0.835141530000000,  0.508862660000000,  0.690783070000000 ]    mass: 208.980400  - symbol: Bi # 26    coordinates: [  0.144358460000000,  0.309216930000000,  0.818079590000000 ]    mass: 208.980400  - symbol: Bi # 27    coordinates: [  0.491137340000000,  0.326278870000000,  0.181920410000000 ]    mass: 208.980400  - symbol: Bi # 28    coordinates: [  0.508862660000000,  0.690783070000000,  0.835141530000000 ]    mass: 208.980400  - symbol: Bi # 29    coordinates: [  0.855641540000000,  0.673721130000000,  0.164858470000000 ]    mass: 208.980400  - symbol: Bi # 30    coordinates: [  0.690783070000000,  0.835141530000000,  0.508862660000000 ]    mass: 208.980400  - symbol: Bi # 31    coordinates: [  0.326278870000000,  0.181920410000000,  0.491137340000000 ]    mass: 208.980400  - symbol: Bi # 32    coordinates: [  0.673721130000000,  0.164858470000000,  0.855641540000000 ]    mass: 208.980400  - symbol: Bi # 33    coordinates: [  0.309216930000000,  0.818079590000000,  0.144358460000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.099719790579505,     0.099719790579505 ] # a*  - [     0.099719790579505,     0.000000000000000,     0.099719790579505 ] # b*  - [     0.099719790579505,     0.099719790579505,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.028099680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.028099680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.028099680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.512432860000000,  0.868366170000000,  0.258066370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.487567140000000,  0.131633830000000,  0.258066370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.987567140000000,  0.368366170000000,  0.241933630000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.012432860000000,  0.631633830000000,  0.241933630000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.107665290000000,  0.107665290000000,  0.892334710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.392334710000000,  0.392334710000000,  0.392334710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.392334710000000,  0.607665290000000,  0.607665290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.107665290000000,  0.892334710000000,  0.107665290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.308239550000000,  0.308239550000000,  0.691760450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.191760450000000,  0.191760450000000,  0.191760450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.191760450000000,  0.808239550000000,  0.808239550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.308239550000000,  0.691760450000000,  0.308239550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.241933630000000,  0.987567140000000,  0.368366170000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.868366170000000,  0.258066370000000,  0.512432860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.631633830000000,  0.241933630000000,  0.012432860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.131633830000000,  0.258066370000000,  0.487567140000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.368366170000000,  0.241933630000000,  0.987567140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.241933630000000,  0.012432860000000,  0.631633830000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.258066370000000,  0.487567140000000,  0.131633830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.258066370000000,  0.512432860000000,  0.868366170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.012432860000000,  0.368366170000000,  0.758066370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.987567140000000,  0.631633830000000,  0.758066370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 23    coordinates: [  0.487567140000000,  0.868366170000000,  0.741933630000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.512432860000000,  0.131633830000000,  0.741933630000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 25    coordinates: [  0.607665290000000,  0.607665290000000,  0.392334710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.892334710000000,  0.892334710000000,  0.892334710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 27    coordinates: [  0.892334710000000,  0.107665290000000,  0.107665290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.607665290000000,  0.392334710000000,  0.607665290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 29    coordinates: [  0.808239550000000,  0.808239550000000,  0.191760450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.691760450000000,  0.691760450000000,  0.691760450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.691760450000000,  0.308239550000000,  0.308239550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 32    coordinates: [  0.808239550000000,  0.191760450000000,  0.808239550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 33    coordinates: [  0.741933630000000,  0.487567140000000,  0.868366170000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 34    coordinates: [  0.368366170000000,  0.758066370000000,  0.012432860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 35    coordinates: [  0.131633830000000,  0.741933630000000,  0.512432860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 36    coordinates: [  0.631633830000000,  0.758066370000000,  0.987567140000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 37    coordinates: [  0.868366170000000,  0.741933630000000,  0.487567140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 38    coordinates: [  0.741933630000000,  0.512432860000000,  0.131633830000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 39    coordinates: [  0.758066370000000,  0.987567140000000,  0.631633830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 40    coordinates: [  0.758066370000000,  0.012432860000000,  0.368366170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Ga # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Ga # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 41  - symbol: Bi # 43    coordinates: [  0.682252100000000,  0.991469030000000,  0.173389440000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 44    coordinates: [  0.317747900000000,  0.008530970000000,  0.173389440000000 ]    mass: 208.980400    reduced_to: 44  - symbol: Bi # 45    coordinates: [  0.817747900000000,  0.491469030000000,  0.326610560000000 ]    mass: 208.980400    reduced_to: 45  - symbol: Bi # 46    coordinates: [  0.182252100000000,  0.508530970000000,  0.326610560000000 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 47    coordinates: [  0.491469030000000,  0.326610560000000,  0.817747900000000 ]    mass: 208.980400    reduced_to: 47  - symbol: Bi # 48    coordinates: [  0.008530970000000,  0.173389440000000,  0.317747900000000 ]    mass: 208.980400    reduced_to: 48  - symbol: Bi # 49    coordinates: [  0.508530970000000,  0.326610560000000,  0.182252100000000 ]    mass: 208.980400    reduced_to: 49  - symbol: Bi # 50    coordinates: [  0.991469030000000,  0.173389440000000,  0.682252100000000 ]    mass: 208.980400    reduced_to: 50  - symbol: Bi # 51    coordinates: [  0.326610560000000,  0.182252100000000,  0.508530970000000 ]    mass: 208.980400    reduced_to: 51  - symbol: Bi # 52    coordinates: [  0.173389440000000,  0.317747900000000,  0.008530970000000 ]    mass: 208.980400    reduced_to: 52  - symbol: Bi # 53    coordinates: [  0.173389440000000,  0.682252100000000,  0.991469030000000 ]    mass: 208.980400    reduced_to: 53  - symbol: Bi # 54    coordinates: [  0.326610560000000,  0.817747900000000,  0.491469030000000 ]    mass: 208.980400    reduced_to: 54  - symbol: Bi # 55    coordinates: [  0.182252100000000,  0.491469030000000,  0.673389440000000 ]    mass: 208.980400    reduced_to: 43  - symbol: Bi # 56    coordinates: [  0.817747900000000,  0.508530970000000,  0.673389440000000 ]    mass: 208.980400    reduced_to: 44  - symbol: Bi # 57    coordinates: [  0.317747900000000,  0.991469030000000,  0.826610560000000 ]    mass: 208.980400    reduced_to: 45  - symbol: Bi # 58    coordinates: [  0.682252100000000,  0.008530970000000,  0.826610560000000 ]    mass: 208.980400    reduced_to: 46  - symbol: Bi # 59    coordinates: [  0.991469030000000,  0.826610560000000,  0.317747900000000 ]    mass: 208.980400    reduced_to: 47  - symbol: Bi # 60    coordinates: [  0.508530970000000,  0.673389440000000,  0.817747900000000 ]    mass: 208.980400    reduced_to: 48  - symbol: Bi # 61    coordinates: [  0.008530970000000,  0.826610560000000,  0.682252100000000 ]    mass: 208.980400    reduced_to: 49  - symbol: Bi # 62    coordinates: [  0.491469030000000,  0.673389440000000,  0.182252100000000 ]    mass: 208.980400    reduced_to: 50  - symbol: Bi # 63    coordinates: [  0.826610560000000,  0.682252100000000,  0.008530970000000 ]    mass: 208.980400    reduced_to: 51  - symbol: Bi # 64    coordinates: [  0.673389440000000,  0.817747900000000,  0.508530970000000 ]    mass: 208.980400    reduced_to: 52  - symbol: Bi # 65    coordinates: [  0.673389440000000,  0.182252100000000,  0.491469030000000 ]    mass: 208.980400    reduced_to: 53  - symbol: Bi # 66    coordinates: [  0.826610560000000,  0.317747900000000,  0.991469030000000 ]    mass: 208.980400    reduced_to: 54supercell:  lattice:  - [    10.028099680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.028099680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.028099680000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.512432860000000,  0.868366170000000,  0.258066370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.487567140000000,  0.131633830000000,  0.258066370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.987567140000000,  0.368366170000000,  0.241933630000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.012432860000000,  0.631633830000000,  0.241933630000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.107665290000000,  0.107665290000000,  0.892334710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.392334710000000,  0.392334710000000,  0.392334710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.392334710000000,  0.607665290000000,  0.607665290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.107665290000000,  0.892334710000000,  0.107665290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.308239550000000,  0.308239550000000,  0.691760450000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.191760450000000,  0.191760450000000,  0.191760450000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.191760450000000,  0.808239550000000,  0.808239550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.308239550000000,  0.691760450000000,  0.308239550000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.241933630000000,  0.987567140000000,  0.368366170000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.868366170000000,  0.258066370000000,  0.512432860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.631633830000000,  0.241933630000000,  0.012432860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.131633830000000,  0.258066370000000,  0.487567140000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.368366170000000,  0.241933630000000,  0.987567140000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.241933630000000,  0.012432860000000,  0.631633830000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.258066370000000,  0.487567140000000,  0.131633830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.258066370000000,  0.512432860000000,  0.868366170000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.012432860000000,  0.368366170000000,  0.758066370000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.987567140000000,  0.631633830000000,  0.758066370000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 23    coordinates: [  0.487567140000000,  0.868366170000000,  0.741933630000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.512432860000000,  0.131633830000000,  0.741933630000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 25    coordinates: [  0.607665290000000,  0.607665290000000,  0.392334710000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.892334710000000,  0.892334710000000,  0.892334710000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 27    coordinates: [  0.892334710000000,  0.107665290000000,  0.107665290000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.607665290000000,  0.392334710000000,  0.607665290000000 ]    mass: 15.999400    reduced_to: 8  - 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