# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e5c04288-8189-441e-bdc5-6d005a5a232e/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 Ag2SO4 / Fddd (70) / materials id 5625](https://mdr.nims.go.jp/datasets/f7f32dcc-8285-43d7-a210-acd67f5c5e60)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.615294430000000,     6.136268805000000 ] # a  - [     2.727193315000000,     0.000000000000000,     6.136268805000000 ] # b  - [     2.727193315000000,     5.615294430000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.397467600000000,  0.243394780000000,  0.946292320000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.412845300000000,  0.946292320000000,  0.243394780000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.946292320000000,  0.412845300000000,  0.397467600000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.243394780000000,  0.397467600000000,  0.412845300000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.852532400000000,  0.006605220000000,  0.303707680000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.837154700000000,  0.303707680000000,  0.006605220000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.006605220000000,  0.852532400000000,  0.837154700000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.303707680000000,  0.837154700000000,  0.852532400000000 ]    mass: 15.999400  - symbol: S  # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: Ag # 11    coordinates: [  0.952635060000000,  0.547364940000000,  0.952635060000000 ]    mass: 107.868200  - symbol: Ag # 12    coordinates: [  0.547364940000000,  0.952635060000000,  0.547364940000000 ]    mass: 107.868200  - symbol: Ag # 13    coordinates: [  0.297364940000000,  0.702635060000000,  0.297364940000000 ]    mass: 107.868200  - symbol: Ag # 14    coordinates: [  0.702635060000000,  0.297364940000000,  0.702635060000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [    -0.183338671758221,     0.089042525949971,     0.081482740715756 ] # a*  - [     0.183338671758221,    -0.089042525949971,     0.081482740715756 ] # b*  - [     0.183338671758221,     0.089042525949971,    -0.081482740715756 ] # c*unit_cell:  lattice:  - [     5.454386630000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.230588859999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.272537610000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.594843550000000,  0.171879960000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.594843550000000,  0.328120040000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.905156450000000,  0.171879960000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.905156450000000,  0.328120040000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.155156450000000,  0.578120040000000,  0.429568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.155156450000000,  0.421879960000000,  0.570431190000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.844843550000000,  0.421879960000000,  0.429568810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.844843550000000,  0.578120040000000,  0.570431190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.594843550000000,  0.671879960000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.594843550000000,  0.828120040000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 11    coordinates: [  0.905156450000000,  0.671879960000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 12    coordinates: [  0.905156450000000,  0.828120040000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 13    coordinates: [  0.155156450000000,  0.078120040000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 14    coordinates: [  0.155156450000000,  0.921879960000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 15    coordinates: [  0.844843550000000,  0.921879960000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 16    coordinates: [  0.844843550000000,  0.078120040000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 17    coordinates: [  0.094843550000000,  0.171879960000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.094843550000000,  0.328120040000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 19    coordinates: [  0.405156450000000,  0.171879960000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.405156450000000,  0.328120040000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 21    coordinates: [  0.655156450000000,  0.578120040000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.655156450000000,  0.421879960000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 23    coordinates: [  0.344843550000000,  0.421879960000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.344843550000000,  0.578120040000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 25    coordinates: [  0.094843550000000,  0.671879960000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.094843550000000,  0.828120040000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.405156450000000,  0.671879960000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.405156450000000,  0.828120040000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.655156450000000,  0.078120040000000,  0.429568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.655156450000000,  0.921879960000000,  0.570431190000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.344843550000000,  0.921879960000000,  0.429568810000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.344843550000000,  0.078120040000000,  0.570431190000000 ]    mass: 15.999400    reduced_to: 8  - symbol: S  # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 37    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 34  - symbol: Ag # 41    coordinates: [  0.250000000000000,  0.452635060000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.750000000000000,  0.547364940000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 43    coordinates: [  0.500000000000000,  0.297364940000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.000000000000000,  0.202635060000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 44  - symbol: Ag # 45    coordinates: [  0.250000000000000,  0.952635060000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 46    coordinates: [  0.750000000000000,  0.047364940000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 47    coordinates: [  0.500000000000000,  0.797364940000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 48    coordinates: [  0.000000000000000,  0.702635060000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 44  - symbol: Ag # 49    coordinates: [  0.750000000000000,  0.452635060000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 50    coordinates: [  0.250000000000000,  0.547364940000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 51    coordinates: [  0.000000000000000,  0.297364940000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 52    coordinates: [  0.500000000000000,  0.202635060000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 44  - symbol: Ag # 53    coordinates: [  0.750000000000000,  0.952635060000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 54    coordinates: [  0.250000000000000,  0.047364940000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 55    coordinates: [  0.000000000000000,  0.797364940000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 56    coordinates: [  0.500000000000000,  0.702635060000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 44supercell:  lattice:  - [    10.908773260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.230588859999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.272537610000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.297421775000000,  0.171879960000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.797421775000000,  0.171879960000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.297421775000000,  0.328120040000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.797421775000000,  0.328120040000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.452578225000000,  0.171879960000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.952578225000000,  0.171879960000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.452578225000000,  0.328120040000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.952578225000000,  0.328120040000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.077578225000000,  0.578120040000000,  0.429568810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.577578225000000,  0.578120040000000,  0.429568810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.077578225000000,  0.421879960000000,  0.570431190000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.577578225000000,  0.421879960000000,  0.570431190000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.422421775000000,  0.421879960000000,  0.429568810000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.922421775000000,  0.421879960000000,  0.429568810000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.422421775000000,  0.578120040000000,  0.570431190000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.922421775000000,  0.578120040000000,  0.570431190000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.297421775000000,  0.671879960000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.797421775000000,  0.671879960000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.297421775000000,  0.828120040000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 20    coordinates: [  0.797421775000000,  0.828120040000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 21    coordinates: [  0.452578225000000,  0.671879960000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 22    coordinates: [  0.952578225000000,  0.671879960000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 23    coordinates: [  0.452578225000000,  0.828120040000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 24    coordinates: [  0.952578225000000,  0.828120040000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 25    coordinates: [  0.077578225000000,  0.078120040000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 26    coordinates: [  0.577578225000000,  0.078120040000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 27    coordinates: [  0.077578225000000,  0.921879960000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 28    coordinates: [  0.577578225000000,  0.921879960000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 29    coordinates: [  0.422421775000000,  0.921879960000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 30    coordinates: [  0.922421775000000,  0.921879960000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 31    coordinates: [  0.422421775000000,  0.078120040000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 32    coordinates: [  0.922421775000000,  0.078120040000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 33    coordinates: [  0.047421775000000,  0.171879960000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 34    coordinates: [  0.547421775000000,  0.171879960000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 35    coordinates: [  0.047421775000000,  0.328120040000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 36    coordinates: [  0.547421775000000,  0.328120040000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 37    coordinates: [  0.202578225000000,  0.171879960000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 38    coordinates: [  0.702578225000000,  0.171879960000000,  0.179568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 39    coordinates: [  0.202578225000000,  0.328120040000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 40    coordinates: [  0.702578225000000,  0.328120040000000,  0.320431190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 41    coordinates: [  0.327578225000000,  0.578120040000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 42    coordinates: [  0.827578225000000,  0.578120040000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 43    coordinates: [  0.327578225000000,  0.421879960000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 44    coordinates: [  0.827578225000000,  0.421879960000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 45    coordinates: [  0.172421775000000,  0.421879960000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 46    coordinates: [  0.672421775000000,  0.421879960000000,  0.929568810000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 47    coordinates: [  0.172421775000000,  0.578120040000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 48    coordinates: [  0.672421775000000,  0.578120040000000,  0.070431190000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 49    coordinates: [  0.047421775000000,  0.671879960000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.547421775000000,  0.671879960000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.047421775000000,  0.828120040000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 52    coordinates: [  0.547421775000000,  0.828120040000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 53    coordinates: [  0.202578225000000,  0.671879960000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 54    coordinates: [  0.702578225000000,  0.671879960000000,  0.679568810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 55    coordinates: [  0.202578225000000,  0.828120040000000,  0.820431190000000 ]    mass: 15.999400    reduced_to: 7  - 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