# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/439ceda8-1a3b-4cd5-85f6-6b3bb0243c86/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 Ag5BiO4 / P2_1/c (14) / materials id 28812](https://mdr.nims.go.jp/datasets/028d8eca-4e4b-47d9-bf31-db8a1cd3d41b)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.855148220000000,     0.000000000000000,     0.019236210000000 ] # a  - [     0.000000000000000,     8.873997960000001,     0.000000000000000 ] # b  - [    -5.575428460000000,     0.000000000000000,    12.190323010000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.984459060000000,  0.637864220000000,  0.871556820000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.015540940000000,  0.137864220000000,  0.628443180000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.015540940000000,  0.362135780000000,  0.128443180000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.984459060000000,  0.862135780000000,  0.371556820000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.313582420000000,  0.087884620000000,  0.311476840000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.686417580000000,  0.587884620000000,  0.188523160000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.068144640000000,  0.866595500000000,  0.061137350000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.931855360000000,  0.366595500000000,  0.438862650000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.931855360000000,  0.133404500000000,  0.938862650000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.068144640000000,  0.633404500000000,  0.561137350000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.553466620000000,  0.867892670000000,  0.878129280000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.446533380000000,  0.367892670000000,  0.621870720000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.446533380000000,  0.132107330000000,  0.121870720000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.553466620000000,  0.632107330000000,  0.378129280000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.686417580000000,  0.912115380000000,  0.688523160000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.313582420000000,  0.412115380000000,  0.811476840000000 ]    mass: 15.999400  - symbol: Ag # 17    coordinates: [  0.134707570000000,  0.272663610000000,  0.881339020000000 ]    mass: 107.868200  - symbol: Ag # 18    coordinates: [  0.134707570000000,  0.227336390000000,  0.381339020000000 ]    mass: 107.868200  - symbol: Ag # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 21    coordinates: [  0.401407240000000,  0.856612600000000,  0.356873110000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.598592760000000,  0.356612600000000,  0.143126890000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.598592760000000,  0.143387400000000,  0.643126890000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.401407240000000,  0.643387400000000,  0.856873110000000 ]    mass: 107.868200  - symbol: Ag # 25    coordinates: [  0.285193320000000,  0.010392060000000,  0.753558290000000 ]    mass: 107.868200  - symbol: Ag # 26    coordinates: [  0.714806680000000,  0.510392060000000,  0.746441710000000 ]    mass: 107.868200  - symbol: Ag # 27    coordinates: [  0.714806680000000,  0.989607940000000,  0.246441710000000 ]    mass: 107.868200  - symbol: Ag # 28    coordinates: [  0.285193320000000,  0.489607940000000,  0.253558290000000 ]    mass: 107.868200  - symbol: Ag # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 31    coordinates: [  0.381464290000000,  0.732113050000000,  0.126652980000000 ]    mass: 107.868200  - symbol: Ag # 32    coordinates: [  0.618535710000000,  0.232113050000000,  0.373347020000000 ]    mass: 107.868200  - symbol: Ag # 33    coordinates: [  0.618535710000000,  0.267886950000000,  0.873347020000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.381464290000000,  0.767886950000000,  0.626652980000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.865292430000000,  0.727336390000000,  0.118660980000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.865292430000000,  0.772663610000000,  0.618660980000000 ]    mass: 107.868200  - symbol: Bi # 37    coordinates: [  0.923994800000000,  0.616347910000000,  0.373958590000000 ]    mass: 208.980400  - symbol: Bi # 38    coordinates: [  0.076005200000000,  0.116347910000000,  0.126041410000000 ]    mass: 208.980400  - symbol: Bi # 39    coordinates: [  0.076005200000000,  0.383652090000000,  0.626041410000000 ]    mass: 208.980400  - symbol: Bi # 40    coordinates: [  0.923994800000000,  0.883652090000000,  0.873958590000000 ]    mass: 208.980400  reciprocal_lattice: # without 2pi  - [     0.170533624860613,     0.000000000000000,     0.077996130591032 ] # a*  - [     0.000000000000000,     0.112688779567851,     0.000000000000000 ] # b*  - [    -0.000269100385379,     0.000000000000000,     0.081909203655528 ] # c*unit_cell:  lattice:  - [     5.855148220000000,     0.000000000000000,     0.019236210000000 ] # a  - [     0.000000000000000,     8.873997960000001,     0.000000000000000 ] # b  - [    -5.575428460000000,     0.000000000000000,    12.190323010000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.984459060000000,  0.637864220000000,  0.871556820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.015540940000000,  0.137864220000000,  0.628443180000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.015540940000000,  0.362135780000000,  0.128443180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.984459060000000,  0.862135780000000,  0.371556820000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.313582420000000,  0.087884620000000,  0.311476840000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.686417580000000,  0.587884620000000,  0.188523160000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.068144640000000,  0.866595500000000,  0.061137350000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.931855360000000,  0.366595500000000,  0.438862650000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.931855360000000,  0.133404500000000,  0.938862650000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.068144640000000,  0.633404500000000,  0.561137350000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.553466620000000,  0.867892670000000,  0.878129280000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.446533380000000,  0.367892670000000,  0.621870720000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.446533380000000,  0.132107330000000,  0.121870720000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.553466620000000,  0.632107330000000,  0.378129280000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.686417580000000,  0.912115380000000,  0.688523160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.313582420000000,  0.412115380000000,  0.811476840000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Ag # 17    coordinates: [  0.134707570000000,  0.272663610000000,  0.881339020000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 18    coordinates: [  0.134707570000000,  0.227336390000000,  0.381339020000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 19  - symbol: Ag # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.401407240000000,  0.856612600000000,  0.356873110000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 22    coordinates: [  0.598592760000000,  0.356612600000000,  0.143126890000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 23    coordinates: [  0.598592760000000,  0.143387400000000,  0.643126890000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 24    coordinates: [  0.401407240000000,  0.643387400000000,  0.856873110000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 25    coordinates: [  0.285193320000000,  0.010392060000000,  0.753558290000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.714806680000000,  0.510392060000000,  0.746441710000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.714806680000000,  0.989607940000000,  0.246441710000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.285193320000000,  0.489607940000000,  0.253558290000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.381464290000000,  0.732113050000000,  0.126652980000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.618535710000000,  0.232113050000000,  0.373347020000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.618535710000000,  0.267886950000000,  0.873347020000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.381464290000000,  0.767886950000000,  0.626652980000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.865292430000000,  0.727336390000000,  0.118660980000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.865292430000000,  0.772663610000000,  0.618660980000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Bi # 37    coordinates: [  0.923994800000000,  0.616347910000000,  0.373958590000000 ]    mass: 208.980400    reduced_to: 37  - symbol: Bi # 38    coordinates: [  0.076005200000000,  0.116347910000000,  0.126041410000000 ]    mass: 208.980400    reduced_to: 38  - symbol: Bi # 39    coordinates: [  0.076005200000000,  0.383652090000000,  0.626041410000000 ]    mass: 208.980400    reduced_to: 39  - symbol: Bi # 40    coordinates: [  0.923994800000000,  0.883652090000000,  0.873958590000000 ]    mass: 208.980400    reduced_to: 40supercell:  lattice:  - [    11.710296440000000,     0.000000000000000,     0.038472420000000 ] # a  - [     0.000000000000000,     8.873997960000001,     0.000000000000000 ] # b  - [    -5.575428460000000,     0.000000000000000,    12.190323010000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.492229530000000,  0.637864220000000,  0.871556820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.992229530000000,  0.637864220000000,  0.871556820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.007770470000000,  0.137864220000000,  0.628443180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.507770470000000,  0.137864220000000,  0.628443180000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.007770470000000,  0.362135780000000,  0.128443180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.507770470000000,  0.362135780000000,  0.128443180000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.492229530000000,  0.862135780000000,  0.371556820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.992229530000000,  0.862135780000000,  0.371556820000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.156791210000000,  0.087884620000000,  0.311476840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.656791210000000,  0.087884620000000,  0.311476840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.343208790000000,  0.587884620000000,  0.188523160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.843208790000000,  0.587884620000000,  0.188523160000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.034072320000000,  0.866595500000000,  0.061137350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.534072320000000,  0.866595500000000,  0.061137350000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.465927680000000,  0.366595500000000,  0.438862650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.965927680000000,  0.366595500000000,  0.438862650000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.465927680000000,  0.133404500000000,  0.938862650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.965927680000000,  0.133404500000000,  0.938862650000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.034072320000000,  0.633404500000000,  0.561137350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.534072320000000,  0.633404500000000,  0.561137350000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.276733310000000,  0.867892670000000,  0.878129280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.776733310000000,  0.867892670000000,  0.878129280000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.223266690000000,  0.367892670000000,  0.621870720000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.723266690000000,  0.367892670000000,  0.621870720000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.223266690000000,  0.132107330000000,  0.121870720000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.723266690000000,  0.132107330000000,  0.121870720000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.276733310000000,  0.632107330000000,  0.378129280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.776733310000000,  0.632107330000000,  0.378129280000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.343208790000000,  0.912115380000000,  0.688523160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.843208790000000,  0.912115380000000,  0.688523160000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.156791210000000,  0.412115380000000,  0.811476840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.656791210000000,  0.412115380000000,  0.811476840000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Ag # 33    coordinates: [  0.067353785000000,  0.272663610000000,  0.881339020000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.567353785000000,  0.272663610000000,  0.881339020000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 35    coordinates: [  0.067353785000000,  0.227336390000000,  0.381339020000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.567353785000000,  0.227336390000000,  0.381339020000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 41    coordinates: [  0.200703620000000,  0.856612600000000,  0.356873110000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.700703620000000,  0.856612600000000,  0.356873110000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 43    coordinates: [  0.299296380000000,  0.356612600000000,  0.143126890000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.799296380000000,  0.356612600000000,  0.143126890000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 45    coordinates: [  0.299296380000000,  0.143387400000000,  0.643126890000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.799296380000000,  0.143387400000000,  0.643126890000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 47    coordinates: [  0.200703620000000,  0.643387400000000,  0.856873110000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.700703620000000,  0.643387400000000,  0.856873110000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 49    coordinates: [  0.142596660000000,  0.010392060000000,  0.753558290000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.642596660000000,  0.010392060000000,  0.753558290000000 ]    mass: 107.868200    reduced_to: 49  - 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