# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7892bea5-32d2-4a1b-af8e-621686604ddb/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 LiBiO2 / Ibam (72) / materials id 28253](https://mdr.nims.go.jp/datasets/2ca27ead-4879-4449-ba53-17c468822de1)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    -2.635618240000000,     9.049166050000000,     2.338250740000000 ] # a  - [     2.635618240000000,    -9.049166050000000,     2.338250740000000 ] # b  - [     2.635618240000000,     9.049166050000000,    -2.338250740000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.087628810000000,  0.245085510000000,  0.332714320000000 ]    mass: 208.980400  - symbol: Bi # 2    coordinates: [  0.912371190000000,  0.754914490000000,  0.667285680000000 ]    mass: 208.980400  - symbol: Bi # 3    coordinates: [  0.412371190000000,  0.745085510000000,  0.157456700000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.587628810000000,  0.254914490000000,  0.842543300000000 ]    mass: 208.980400  - symbol: O  # 5    coordinates: [  0.201749450000000,  0.251768840000000,  0.453518290000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.798250550000000,  0.748231160000000,  0.546481710000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.298250550000000,  0.751768840000000,  0.050019390000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.701749450000000,  0.248231160000000,  0.949980610000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.078829850000000,  0.840130670000000,  0.918960520000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.921170150000000,  0.159869330000000,  0.081039480000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.421170150000000,  0.340130670000000,  0.761300820000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.578829850000000,  0.659869330000000,  0.238699180000000 ]    mass: 15.999400  - symbol: Li # 13    coordinates: [  0.999100440000000,  0.750000000000000,  0.249100440000000 ]    mass: 6.941000  - symbol: Li # 14    coordinates: [  0.500899560000000,  0.750000000000000,  0.750899560000000 ]    mass: 6.941000  - symbol: Li # 15    coordinates: [  0.000899560000000,  0.250000000000000,  0.750899560000000 ]    mass: 6.941000  - symbol: Li # 16    coordinates: [  0.499100440000000,  0.250000000000000,  0.249100440000000 ]    mass: 6.941000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.055253710368150,     0.213835065438705 ] # a*  - [     0.189708810028572,     0.000000000000000,     0.213835065438705 ] # b*  - [     0.189708810028572,     0.055253710368150,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     5.271236480000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.098332100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     4.676501480000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.745085510000000,  0.587628810000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.754914490000000,  0.912371190000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 3    coordinates: [  0.245085510000000,  0.912371190000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 4    coordinates: [  0.254914490000000,  0.587628810000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: Bi # 5    coordinates: [  0.245085510000000,  0.087628810000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 6    coordinates: [  0.254914490000000,  0.412371190000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.745085510000000,  0.412371190000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 3  - symbol: Bi # 8    coordinates: [  0.754914490000000,  0.087628810000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.751768840000000,  0.701749450000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.748231160000000,  0.798250550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.251768840000000,  0.798250550000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.248231160000000,  0.701749450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.340130670000000,  0.578829850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.159869330000000,  0.921170150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.840130670000000,  0.921170150000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.659869330000000,  0.578829850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.251768840000000,  0.201749450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 18    coordinates: [  0.248231160000000,  0.298250550000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 19    coordinates: [  0.751768840000000,  0.298250550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 20    coordinates: [  0.748231160000000,  0.201749450000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 21    coordinates: [  0.840130670000000,  0.078829850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 22    coordinates: [  0.659869330000000,  0.421170150000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 23    coordinates: [  0.340130670000000,  0.421170150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 24    coordinates: [  0.159869330000000,  0.078829850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Li # 25    coordinates: [  0.500000000000000,  0.749100440000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 26    coordinates: [  0.000000000000000,  0.750899560000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 26  - symbol: Li # 27    coordinates: [  0.000000000000000,  0.750899560000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 28    coordinates: [  0.500000000000000,  0.749100440000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 28  - symbol: Li # 29    coordinates: [  0.000000000000000,  0.249100440000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 25  - symbol: Li # 30    coordinates: [  0.500000000000000,  0.250899560000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 26  - symbol: Li # 31    coordinates: [  0.500000000000000,  0.250899560000000,  0.750000000000000 ]    mass: 6.941000    reduced_to: 27  - symbol: Li # 32    coordinates: [  0.000000000000000,  0.249100440000000,  0.250000000000000 ]    mass: 6.941000    reduced_to: 28supercell:  lattice:  - [    10.542472960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    18.098332100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.353002960000000 ] # c  points:  - symbol: Bi # 1    coordinates: [  0.372542755000000,  0.587628810000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 2    coordinates: [  0.872542755000000,  0.587628810000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 3    coordinates: [  0.372542755000000,  0.587628810000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 4    coordinates: [  0.872542755000000,  0.587628810000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 5    coordinates: [  0.377457245000000,  0.912371190000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 6    coordinates: [  0.877457245000000,  0.912371190000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 7    coordinates: [  0.377457245000000,  0.912371190000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 8    coordinates: [  0.877457245000000,  0.912371190000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 9    coordinates: [  0.122542755000000,  0.912371190000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.622542755000000,  0.912371190000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 11    coordinates: [  0.122542755000000,  0.912371190000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 12    coordinates: [  0.622542755000000,  0.912371190000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 13    coordinates: [  0.127457245000000,  0.587628810000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.627457245000000,  0.587628810000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.127457245000000,  0.587628810000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.627457245000000,  0.587628810000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 17    coordinates: [  0.122542755000000,  0.087628810000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 18    coordinates: [  0.622542755000000,  0.087628810000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 19    coordinates: [  0.122542755000000,  0.087628810000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 20    coordinates: [  0.622542755000000,  0.087628810000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 1  - symbol: Bi # 21    coordinates: [  0.127457245000000,  0.412371190000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 22    coordinates: [  0.627457245000000,  0.412371190000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 23    coordinates: [  0.127457245000000,  0.412371190000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 24    coordinates: [  0.627457245000000,  0.412371190000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 5  - symbol: Bi # 25    coordinates: [  0.372542755000000,  0.412371190000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 26    coordinates: [  0.872542755000000,  0.412371190000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 27    coordinates: [  0.372542755000000,  0.412371190000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 28    coordinates: [  0.872542755000000,  0.412371190000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 29    coordinates: [  0.377457245000000,  0.087628810000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 30    coordinates: [  0.877457245000000,  0.087628810000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 31    coordinates: [  0.377457245000000,  0.087628810000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 32    coordinates: [  0.877457245000000,  0.087628810000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: O  # 33    coordinates: [  0.375884420000000,  0.701749450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.875884420000000,  0.701749450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.375884420000000,  0.701749450000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.875884420000000,  0.701749450000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.374115580000000,  0.798250550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.874115580000000,  0.798250550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.374115580000000,  0.798250550000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.874115580000000,  0.798250550000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.125884420000000,  0.798250550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.625884420000000,  0.798250550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.125884420000000,  0.798250550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.625884420000000,  0.798250550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.124115580000000,  0.701749450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.624115580000000,  0.701749450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.124115580000000,  0.701749450000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.624115580000000,  0.701749450000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.170065335000000,  0.578829850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.670065335000000,  0.578829850000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.170065335000000,  0.578829850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.670065335000000,  0.578829850000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.079934665000000,  0.921170150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.579934665000000,  0.921170150000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.079934665000000,  0.921170150000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.579934665000000,  0.921170150000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.420065335000000,  0.921170150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.920065335000000,  0.921170150000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.420065335000000,  0.921170150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.920065335000000,  0.921170150000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.329934665000000,  0.578829850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.829934665000000,  0.578829850000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.329934665000000,  0.578829850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.829934665000000,  0.578829850000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.125884420000000,  0.201749450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 66    coordinates: [  0.625884420000000,  0.201749450000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 67    coordinates: [  0.125884420000000,  0.201749450000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 68    coordinates: [  0.625884420000000,  0.201749450000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 69    coordinates: [  0.124115580000000,  0.298250550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 70    coordinates: [  0.624115580000000,  0.298250550000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 71    coordinates: [  0.124115580000000,  0.298250550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 72    coordinates: [  0.624115580000000,  0.298250550000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 73    coordinates: [  0.375884420000000,  0.298250550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 74    coordinates: [  0.875884420000000,  0.298250550000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 75    coordinates: [  0.375884420000000,  0.298250550000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 76    coordinates: [  0.875884420000000,  0.298250550000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 77    coordinates: [  0.374115580000000,  0.201749450000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 45  - 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