# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9c5b9679-4b57-4f92-9ed9-93da3d90f10b/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 Ag5GeO4 / P2_1/c (14) / materials id 5563](https://mdr.nims.go.jp/datasets/aae076e5-2ad1-4c5f-8999-6015d7480a8f)

## 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:  - [     6.422366130000000,     0.000000000000000,     0.029336030000000 ] # a  - [     0.000000000000000,     9.809613730000001,     0.000000000000000 ] # b  - [    -6.214258450000000,     0.000000000000000,     8.962172300000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.281363610000000,  0.565309730000000,  0.777821190000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.718636390000000,  0.065309730000000,  0.722178810000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.718636390000000,  0.434690270000000,  0.222178810000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.281363610000000,  0.934690270000000,  0.277821190000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.576410240000000,  0.710732790000000,  0.090894020000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.423589760000000,  0.210732790000000,  0.409105980000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.423589760000000,  0.289267210000000,  0.909105980000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.576410240000000,  0.789267210000000,  0.590894020000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.069817550000000,  0.655691740000000,  0.360322050000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.610444900000000,  0.858339690000000,  0.860609550000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.930182450000000,  0.155691740000000,  0.139677950000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.069817550000000,  0.844308260000000,  0.860322050000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.610444900000000,  0.641660310000000,  0.360609550000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.389555100000000,  0.141660310000000,  0.139390450000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.389555100000000,  0.358339690000000,  0.639390450000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.930182450000000,  0.344308260000000,  0.639677950000000 ]    mass: 15.999400  - symbol: Ge # 17    coordinates: [  0.745071310000000,  0.613033830000000,  0.257668240000000 ]    mass: 72.640000  - symbol: Ge # 18    coordinates: [  0.254928690000000,  0.113033830000000,  0.242331760000000 ]    mass: 72.640000  - symbol: Ge # 19    coordinates: [  0.254928690000000,  0.386966170000000,  0.742331760000000 ]    mass: 72.640000  - symbol: Ge # 20    coordinates: [  0.745071310000000,  0.886966170000000,  0.757668240000000 ]    mass: 72.640000  - symbol: Ag # 21    coordinates: [  0.432839660000000,  0.581751410000000,  0.589616110000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.567160340000000,  0.081751410000000,  0.910383890000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.567160340000000,  0.418248590000000,  0.410383890000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.432839660000000,  0.918248590000000,  0.089616110000000 ]    mass: 107.868200  - symbol: Ag # 25    coordinates: [  0.898686550000000,  0.644761930000000,  0.620689740000000 ]    mass: 107.868200  - symbol: Ag # 26    coordinates: [  0.101313450000000,  0.144761930000000,  0.879310260000000 ]    mass: 107.868200  - symbol: Ag # 27    coordinates: [  0.101313450000000,  0.355238070000000,  0.379310260000000 ]    mass: 107.868200  - symbol: Ag # 28    coordinates: [  0.898686550000000,  0.855238070000000,  0.120689740000000 ]    mass: 107.868200  - symbol: Ag # 29    coordinates: [  0.172984840000000,  0.593664360000000,  0.198580240000000 ]    mass: 107.868200  - symbol: Ag # 30    coordinates: [  0.827015160000000,  0.093664360000000,  0.301419760000000 ]    mass: 107.868200  - symbol: Ag # 31    coordinates: [  0.827015160000000,  0.406335640000000,  0.801419760000000 ]    mass: 107.868200  - symbol: Ag # 32    coordinates: [  0.172984840000000,  0.906335640000000,  0.698580240000000 ]    mass: 107.868200  - symbol: Ag # 33    coordinates: [  0.701120160000000,  0.622298420000000,  0.922590990000000 ]    mass: 107.868200  - symbol: Ag # 34    coordinates: [  0.298879840000000,  0.122298420000000,  0.577409010000000 ]    mass: 107.868200  - symbol: Ag # 35    coordinates: [  0.298879840000000,  0.377701580000000,  0.077409010000000 ]    mass: 107.868200  - symbol: Ag # 36    coordinates: [  0.701120160000000,  0.877701580000000,  0.422590990000000 ]    mass: 107.868200  - symbol: Ag # 37    coordinates: [  0.151916090000000,  0.624896940000000,  0.942269610000000 ]    mass: 107.868200  - symbol: Ag # 38    coordinates: [  0.848083910000000,  0.124896940000000,  0.557730390000000 ]    mass: 107.868200  - symbol: Ag # 39    coordinates: [  0.848083910000000,  0.375103060000000,  0.057730390000000 ]    mass: 107.868200  - symbol: Ag # 40    coordinates: [  0.151916090000000,  0.875103060000000,  0.442269610000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.155214251247171,     0.000000000000000,     0.107623625175468 ] # a*  - [     0.000000000000000,     0.101940813117011,     0.000000000000000 ] # b*  - [    -0.000508065430857,     0.000000000000000,     0.111227804681142 ] # c*unit_cell:  lattice:  - [     6.422366130000000,     0.000000000000000,     0.029336030000000 ] # a  - [     0.000000000000000,     9.809613730000001,     0.000000000000000 ] # b  - [    -6.214258450000000,     0.000000000000000,     8.962172300000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.281363610000000,  0.565309730000000,  0.777821190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.718636390000000,  0.065309730000000,  0.722178810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.718636390000000,  0.434690270000000,  0.222178810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.281363610000000,  0.934690270000000,  0.277821190000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.576410240000000,  0.710732790000000,  0.090894020000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.423589760000000,  0.210732790000000,  0.409105980000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.423589760000000,  0.289267210000000,  0.909105980000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.576410240000000,  0.789267210000000,  0.590894020000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.069817550000000,  0.655691740000000,  0.360322050000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.610444900000000,  0.858339690000000,  0.860609550000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.930182450000000,  0.155691740000000,  0.139677950000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.069817550000000,  0.844308260000000,  0.860322050000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.610444900000000,  0.641660310000000,  0.360609550000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.389555100000000,  0.141660310000000,  0.139390450000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.389555100000000,  0.358339690000000,  0.639390450000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.930182450000000,  0.344308260000000,  0.639677950000000 ]    mass: 15.999400    reduced_to: 16  - symbol: Ge # 17    coordinates: [  0.745071310000000,  0.613033830000000,  0.257668240000000 ]    mass: 72.640000    reduced_to: 17  - symbol: Ge # 18    coordinates: [  0.254928690000000,  0.113033830000000,  0.242331760000000 ]    mass: 72.640000    reduced_to: 18  - symbol: Ge # 19    coordinates: [  0.254928690000000,  0.386966170000000,  0.742331760000000 ]    mass: 72.640000    reduced_to: 19  - symbol: Ge # 20    coordinates: [  0.745071310000000,  0.886966170000000,  0.757668240000000 ]    mass: 72.640000    reduced_to: 20  - symbol: Ag # 21    coordinates: [  0.432839660000000,  0.581751410000000,  0.589616110000000 ]    mass: 107.868200    reduced_to: 21  - symbol: Ag # 22    coordinates: [  0.567160340000000,  0.081751410000000,  0.910383890000000 ]    mass: 107.868200    reduced_to: 22  - symbol: Ag # 23    coordinates: [  0.567160340000000,  0.418248590000000,  0.410383890000000 ]    mass: 107.868200    reduced_to: 23  - symbol: Ag # 24    coordinates: [  0.432839660000000,  0.918248590000000,  0.089616110000000 ]    mass: 107.868200    reduced_to: 24  - symbol: Ag # 25    coordinates: [  0.898686550000000,  0.644761930000000,  0.620689740000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.101313450000000,  0.144761930000000,  0.879310260000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.101313450000000,  0.355238070000000,  0.379310260000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.898686550000000,  0.855238070000000,  0.120689740000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.172984840000000,  0.593664360000000,  0.198580240000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.827015160000000,  0.093664360000000,  0.301419760000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.827015160000000,  0.406335640000000,  0.801419760000000 ]    mass: 107.868200    reduced_to: 31  - symbol: Ag # 32    coordinates: [  0.172984840000000,  0.906335640000000,  0.698580240000000 ]    mass: 107.868200    reduced_to: 32  - symbol: Ag # 33    coordinates: [  0.701120160000000,  0.622298420000000,  0.922590990000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.298879840000000,  0.122298420000000,  0.577409010000000 ]    mass: 107.868200    reduced_to: 34  - symbol: Ag # 35    coordinates: [  0.298879840000000,  0.377701580000000,  0.077409010000000 ]    mass: 107.868200    reduced_to: 35  - symbol: Ag # 36    coordinates: [  0.701120160000000,  0.877701580000000,  0.422590990000000 ]    mass: 107.868200    reduced_to: 36  - symbol: Ag # 37    coordinates: [  0.151916090000000,  0.624896940000000,  0.942269610000000 ]    mass: 107.868200    reduced_to: 37  - symbol: Ag # 38    coordinates: [  0.848083910000000,  0.124896940000000,  0.557730390000000 ]    mass: 107.868200    reduced_to: 38  - symbol: Ag # 39    coordinates: [  0.848083910000000,  0.375103060000000,  0.057730390000000 ]    mass: 107.868200    reduced_to: 39  - symbol: Ag # 40    coordinates: [  0.151916090000000,  0.875103060000000,  0.442269610000000 ]    mass: 107.868200    reduced_to: 40supercell:  lattice:  - [    12.844732260000001,     0.000000000000000,     0.058672060000000 ] # a  - [     0.000000000000000,     9.809613730000001,     0.000000000000000 ] # b  - [    -6.214258450000000,     0.000000000000000,     8.962172300000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.140681805000000,  0.565309730000000,  0.777821190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.640681805000000,  0.565309730000000,  0.777821190000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.359318195000000,  0.065309730000000,  0.722178810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.859318195000000,  0.065309730000000,  0.722178810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.359318195000000,  0.434690270000000,  0.222178810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.859318195000000,  0.434690270000000,  0.222178810000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.140681805000000,  0.934690270000000,  0.277821190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.640681805000000,  0.934690270000000,  0.277821190000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.288205120000000,  0.710732790000000,  0.090894020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.788205120000000,  0.710732790000000,  0.090894020000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.211794880000000,  0.210732790000000,  0.409105980000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.711794880000000,  0.210732790000000,  0.409105980000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.211794880000000,  0.289267210000000,  0.909105980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.711794880000000,  0.289267210000000,  0.909105980000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.288205120000000,  0.789267210000000,  0.590894020000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.788205120000000,  0.789267210000000,  0.590894020000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.034908775000000,  0.655691740000000,  0.360322050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.534908775000000,  0.655691740000000,  0.360322050000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.305222450000000,  0.858339690000000,  0.860609550000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.805222450000000,  0.858339690000000,  0.860609550000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.465091225000000,  0.155691740000000,  0.139677950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.965091225000000,  0.155691740000000,  0.139677950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.034908775000000,  0.844308260000000,  0.860322050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.534908775000000,  0.844308260000000,  0.860322050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.305222450000000,  0.641660310000000,  0.360609550000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.805222450000000,  0.641660310000000,  0.360609550000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.194777550000000,  0.141660310000000,  0.139390450000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.694777550000000,  0.141660310000000,  0.139390450000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.194777550000000,  0.358339690000000,  0.639390450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.694777550000000,  0.358339690000000,  0.639390450000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.465091225000000,  0.344308260000000,  0.639677950000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.965091225000000,  0.344308260000000,  0.639677950000000 ]    mass: 15.999400    reduced_to: 31  - symbol: Ge # 33    coordinates: [  0.372535655000000,  0.613033830000000,  0.257668240000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 34    coordinates: [  0.872535655000000,  0.613033830000000,  0.257668240000000 ]    mass: 72.640000    reduced_to: 33  - symbol: Ge # 35    coordinates: [  0.127464345000000,  0.113033830000000,  0.242331760000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 36    coordinates: [  0.627464345000000,  0.113033830000000,  0.242331760000000 ]    mass: 72.640000    reduced_to: 35  - symbol: Ge # 37    coordinates: [  0.127464345000000,  0.386966170000000,  0.742331760000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 38    coordinates: [  0.627464345000000,  0.386966170000000,  0.742331760000000 ]    mass: 72.640000    reduced_to: 37  - symbol: Ge # 39    coordinates: [  0.372535655000000,  0.886966170000000,  0.757668240000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ge # 40    coordinates: [  0.872535655000000,  0.886966170000000,  0.757668240000000 ]    mass: 72.640000    reduced_to: 39  - symbol: Ag # 41    coordinates: [  0.216419830000000,  0.581751410000000,  0.589616110000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.716419830000000,  0.581751410000000,  0.589616110000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 43    coordinates: [  0.283580170000000,  0.081751410000000,  0.910383890000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.783580170000000,  0.081751410000000,  0.910383890000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 45    coordinates: [  0.283580170000000,  0.418248590000000,  0.410383890000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.783580170000000,  0.418248590000000,  0.410383890000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 47    coordinates: [  0.216419830000000,  0.918248590000000,  0.089616110000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.716419830000000,  0.918248590000000,  0.089616110000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 49    coordinates: [  0.449343275000000,  0.644761930000000,  0.620689740000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.949343275000000,  0.644761930000000,  0.620689740000000 ]    mass: 107.868200    reduced_to: 49  - 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