# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/539bedac-8898-45be-a567-35d76e10a5cb/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 ZnAg2P2O7 / P4_2/mnm (136) / materials id 16102](https://mdr.nims.go.jp/datasets/b852cb26-2bf4-451f-a1b3-066d6effbc79)

## 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: "P4_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.770467350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.770467350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.289687960000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.308531910000000,  0.080571770000000,  0.145543860000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.691468090000000,  0.919428230000000,  0.145543860000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.080571770000000,  0.308531910000000,  0.854456140000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.580571770000000,  0.191468090000000,  0.645543860000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.419428230000000,  0.808531910000000,  0.645543860000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.191468090000000,  0.580571770000000,  0.354456140000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.808531910000000,  0.419428230000000,  0.354456140000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.919428230000000,  0.691468090000000,  0.854456140000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.691468090000000,  0.919428230000000,  0.854456140000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.308531910000000,  0.080571770000000,  0.854456140000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.919428230000000,  0.691468090000000,  0.145543860000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.419428230000000,  0.808531910000000,  0.354456140000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.580571770000000,  0.191468090000000,  0.354456140000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.808531910000000,  0.419428230000000,  0.645543860000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.191468090000000,  0.580571770000000,  0.645543860000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.080571770000000,  0.308531910000000,  0.145543860000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.865121430000000,  0.865121430000000,  0.644227390000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.134878570000000,  0.134878570000000,  0.644227390000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.865121430000000,  0.865121430000000,  0.355772610000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.365121430000000,  0.634878570000000,  0.144227390000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.152183500000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.652183500000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.347816500000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.847816500000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.134878570000000,  0.134878570000000,  0.355772610000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.365121430000000,  0.634878570000000,  0.855772610000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.634878570000000,  0.365121430000000,  0.855772610000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.634878570000000,  0.365121430000000,  0.144227390000000 ]    mass: 15.999400  - symbol: P  # 29    coordinates: [  0.861456060000000,  0.861456060000000,  0.791774270000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.138543940000000,  0.138543940000000,  0.791774270000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.861456060000000,  0.861456060000000,  0.208225730000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.361456060000000,  0.638543940000000,  0.291774270000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.638543940000000,  0.361456060000000,  0.291774270000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.638543940000000,  0.361456060000000,  0.708225730000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.361456060000000,  0.638543940000000,  0.708225730000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.138543940000000,  0.138543940000000,  0.208225730000000 ]    mass: 30.973762  - symbol: Zn # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Ag # 41    coordinates: [  0.635726140000000,  0.635726140000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 42    coordinates: [  0.864273860000000,  0.135726140000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 43    coordinates: [  0.135726140000000,  0.864273860000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 44    coordinates: [  0.364273860000000,  0.364273860000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 45    coordinates: [  0.299517970000000,  0.299517970000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 46    coordinates: [  0.799517970000000,  0.200482030000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 47    coordinates: [  0.700482030000000,  0.700482030000000,  0.500000000000000 ]    mass: 107.868200  - symbol: Ag # 48    coordinates: [  0.200482030000000,  0.799517970000000,  0.000000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.128692388109706,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.128692388109706,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097184676919979 ] # c*unit_cell:  lattice:  - [     7.770467350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.770467350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.289687960000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.308531910000000,  0.080571770000000,  0.145543860000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.691468090000000,  0.919428230000000,  0.145543860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.080571770000000,  0.308531910000000,  0.854456140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.580571770000000,  0.191468090000000,  0.645543860000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.419428230000000,  0.808531910000000,  0.645543860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.191468090000000,  0.580571770000000,  0.354456140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.808531910000000,  0.419428230000000,  0.354456140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.919428230000000,  0.691468090000000,  0.854456140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.691468090000000,  0.919428230000000,  0.854456140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.308531910000000,  0.080571770000000,  0.854456140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.919428230000000,  0.691468090000000,  0.145543860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.419428230000000,  0.808531910000000,  0.354456140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.580571770000000,  0.191468090000000,  0.354456140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.808531910000000,  0.419428230000000,  0.645543860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.191468090000000,  0.580571770000000,  0.645543860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.080571770000000,  0.308531910000000,  0.145543860000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.865121430000000,  0.865121430000000,  0.644227390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.134878570000000,  0.134878570000000,  0.644227390000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.865121430000000,  0.865121430000000,  0.355772610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.365121430000000,  0.634878570000000,  0.144227390000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.152183500000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.652183500000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.347816500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.847816500000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.134878570000000,  0.134878570000000,  0.355772610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.365121430000000,  0.634878570000000,  0.855772610000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.634878570000000,  0.365121430000000,  0.855772610000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.634878570000000,  0.365121430000000,  0.144227390000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.861456060000000,  0.861456060000000,  0.791774270000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.138543940000000,  0.138543940000000,  0.791774270000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.861456060000000,  0.861456060000000,  0.208225730000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.361456060000000,  0.638543940000000,  0.291774270000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.638543940000000,  0.361456060000000,  0.291774270000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.638543940000000,  0.361456060000000,  0.708225730000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.361456060000000,  0.638543940000000,  0.708225730000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.138543940000000,  0.138543940000000,  0.208225730000000 ]    mass: 30.973762    reduced_to: 36  - symbol: Zn # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 38  - symbol: Zn # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Ag # 41    coordinates: [  0.635726140000000,  0.635726140000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.864273860000000,  0.135726140000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 43    coordinates: [  0.135726140000000,  0.864273860000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 43  - symbol: Ag # 44    coordinates: [  0.364273860000000,  0.364273860000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 44  - symbol: Ag # 45    coordinates: [  0.299517970000000,  0.299517970000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 45  - symbol: Ag # 46    coordinates: [  0.799517970000000,  0.200482030000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 46  - symbol: Ag # 47    coordinates: [  0.700482030000000,  0.700482030000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 47  - symbol: Ag # 48    coordinates: [  0.200482030000000,  0.799517970000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 48supercell:  lattice:  - [     7.770467350000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.770467350000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.289687960000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.308531910000000,  0.080571770000000,  0.145543860000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.691468090000000,  0.919428230000000,  0.145543860000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.080571770000000,  0.308531910000000,  0.854456140000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.580571770000000,  0.191468090000000,  0.645543860000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.419428230000000,  0.808531910000000,  0.645543860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.191468090000000,  0.580571770000000,  0.354456140000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.808531910000000,  0.419428230000000,  0.354456140000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.919428230000000,  0.691468090000000,  0.854456140000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.691468090000000,  0.919428230000000,  0.854456140000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.308531910000000,  0.080571770000000,  0.854456140000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.919428230000000,  0.691468090000000,  0.145543860000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.419428230000000,  0.808531910000000,  0.354456140000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.580571770000000,  0.191468090000000,  0.354456140000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.808531910000000,  0.419428230000000,  0.645543860000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.191468090000000,  0.580571770000000,  0.645543860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.080571770000000,  0.308531910000000,  0.145543860000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.865121430000000,  0.865121430000000,  0.644227390000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.134878570000000,  0.134878570000000,  0.644227390000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.865121430000000,  0.865121430000000,  0.355772610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.365121430000000,  0.634878570000000,  0.144227390000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.152183500000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.652183500000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.347816500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.847816500000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.134878570000000,  0.134878570000000,  0.355772610000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.365121430000000,  0.634878570000000,  0.855772610000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.634878570000000,  0.365121430000000,  0.855772610000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.634878570000000,  0.365121430000000,  0.144227390000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.861456060000000,  0.861456060000000,  0.791774270000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.138543940000000,  0.138543940000000,  0.791774270000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.861456060000000,  0.861456060000000,  0.208225730000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.361456060000000,  0.638543940000000,  0.291774270000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.638543940000000,  0.361456060000000,  0.291774270000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.638543940000000,  0.361456060000000,  0.708225730000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.361456060000000,  0.638543940000000,  0.708225730000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.138543940000000,  0.138543940000000,  0.208225730000000 ]    mass: 30.973762    reduced_to: 36  - symbol: Zn # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 37  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 38  - symbol: Zn # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 39  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 40  - symbol: Ag # 41    coordinates: [  0.635726140000000,  0.635726140000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.864273860000000,  0.135726140000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 43    coordinates: [  0.135726140000000,  0.864273860000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 43  - 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