# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c4691120-a11f-4cdd-af18-08d5fa75bc2e/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 AgPS3 / C2/m (12) / materials id 5470](https://mdr.nims.go.jp/datasets/88647322-6cde-4aeb-99f7-1a54dfafa07f)

## 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: "C2/m"  number: 12  Hall_symbol: "-C 2y"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.565170170000000,    -3.361552075000000,     0.113822475000000 ] # a  - [     5.565170170000000,     3.361552075000000,     0.113822475000000 ] # b  - [    -4.388007790000000,     0.000000000000000,     5.377883750000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.656596880000000,  0.656596880000000,  0.719267560000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.343403120000000,  0.343403120000000,  0.280732440000000 ]    mass: 30.973762  - symbol: S  # 3    coordinates: [  0.289595860000000,  0.289595860000000,  0.943889590000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.710404140000000,  0.710404140000000,  0.056110410000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.732218420000000,  0.267781580000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.267781580000000,  0.732218420000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.173045930000000,  0.173045930000000,  0.304349580000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.826954070000000,  0.826954070000000,  0.695650420000000 ]    mass: 32.065000  - symbol: Ag # 9    coordinates: [  0.280780750000000,  0.719219250000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.719219250000000,  0.280780750000000,  0.000000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.088369792937896,    -0.148740816398032,     0.072104076219977 ] # a*  - [     0.088369792937896,     0.148740816398032,     0.072104076219977 ] # b*  - [    -0.003740679053328,    -0.000000000000000,     0.182894595141464 ] # c*unit_cell:  lattice:  - [    11.130340340000000,     0.000000000000000,     0.227644950000000 ] # a  - [     0.000000000000000,     6.723104150000000,     0.000000000000000 ] # b  - [    -4.388007790000000,     0.000000000000000,     5.377883750000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.656596880000000,  0.000000000000000,  0.719267560000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.843403120000000,  0.500000000000000,  0.280732440000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.156596880000000,  0.500000000000000,  0.719267560000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.343403120000000,  0.000000000000000,  0.280732440000000 ]    mass: 30.973762    reduced_to: 2  - symbol: S  # 5    coordinates: [  0.789595860000000,  0.500000000000000,  0.943889590000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.710404140000000,  0.000000000000000,  0.056110410000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.500000000000000,  0.767781580000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.000000000000000,  0.732218420000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.173045930000000,  0.000000000000000,  0.304349580000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.326954070000000,  0.500000000000000,  0.695650420000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.289595860000000,  0.000000000000000,  0.943889590000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 12    coordinates: [  0.210404140000000,  0.500000000000000,  0.056110410000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 13    coordinates: [  0.000000000000000,  0.267781580000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 14    coordinates: [  0.500000000000000,  0.232218420000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 15    coordinates: [  0.673045930000000,  0.500000000000000,  0.304349580000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 16    coordinates: [  0.826954070000000,  0.000000000000000,  0.695650420000000 ]    mass: 32.065000    reduced_to: 10  - symbol: Ag # 17    coordinates: [  0.000000000000000,  0.719219250000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 18    coordinates: [  0.000000000000000,  0.280780750000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 18  - symbol: Ag # 19    coordinates: [  0.500000000000000,  0.219219250000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 17  - symbol: Ag # 20    coordinates: [  0.500000000000000,  0.780780750000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 18supercell:  lattice:  - [    11.130340340000000,     0.000000000000000,     0.227644950000000 ] # a  - [     0.000000000000000,    13.446208300000000,     0.000000000000000 ] # b  - [    -8.776015579999999,     0.000000000000000,    10.755767499999999 ] # c  points:  - symbol: P  # 1    coordinates: [  0.656596880000000,  0.000000000000000,  0.359633780000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.656596880000000,  0.500000000000000,  0.359633780000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.656596880000000,  0.000000000000000,  0.859633780000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.656596880000000,  0.500000000000000,  0.859633780000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.843403120000000,  0.250000000000000,  0.140366220000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.843403120000000,  0.750000000000000,  0.140366220000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.843403120000000,  0.250000000000000,  0.640366220000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 8    coordinates: [  0.843403120000000,  0.750000000000000,  0.640366220000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 9    coordinates: [  0.156596880000000,  0.250000000000000,  0.359633780000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 10    coordinates: [  0.156596880000000,  0.750000000000000,  0.359633780000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 11    coordinates: [  0.156596880000000,  0.250000000000000,  0.859633780000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 12    coordinates: [  0.156596880000000,  0.750000000000000,  0.859633780000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 13    coordinates: [  0.343403120000000,  0.000000000000000,  0.140366220000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 14    coordinates: [  0.343403120000000,  0.500000000000000,  0.140366220000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 15    coordinates: [  0.343403120000000,  0.000000000000000,  0.640366220000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 16    coordinates: [  0.343403120000000,  0.500000000000000,  0.640366220000000 ]    mass: 30.973762    reduced_to: 5  - symbol: S  # 17    coordinates: [  0.789595860000000,  0.250000000000000,  0.471944795000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.789595860000000,  0.750000000000000,  0.471944795000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.789595860000000,  0.250000000000000,  0.971944795000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 20    coordinates: [  0.789595860000000,  0.750000000000000,  0.971944795000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 21    coordinates: [  0.710404140000000,  0.000000000000000,  0.028055205000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.710404140000000,  0.500000000000000,  0.028055205000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.710404140000000,  0.000000000000000,  0.528055205000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 24    coordinates: [  0.710404140000000,  0.500000000000000,  0.528055205000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 25    coordinates: [  0.500000000000000,  0.383890790000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.500000000000000,  0.883890790000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.500000000000000,  0.383890790000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.500000000000000,  0.883890790000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.000000000000000,  0.366109210000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.000000000000000,  0.866109210000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.366109210000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 32    coordinates: [  0.000000000000000,  0.866109210000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 33    coordinates: [  0.173045930000000,  0.000000000000000,  0.152174790000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.173045930000000,  0.500000000000000,  0.152174790000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 35    coordinates: [  0.173045930000000,  0.000000000000000,  0.652174790000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 36    coordinates: [  0.173045930000000,  0.500000000000000,  0.652174790000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 37    coordinates: [  0.326954070000000,  0.250000000000000,  0.347825210000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.326954070000000,  0.750000000000000,  0.347825210000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.326954070000000,  0.250000000000000,  0.847825210000000 ]    mass: 32.065000    reduced_to: 37  - 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symbol: S  # 64    coordinates: [  0.826954070000000,  0.500000000000000,  0.847825210000000 ]    mass: 32.065000    reduced_to: 37  - symbol: Ag # 65    coordinates: [  0.000000000000000,  0.359609625000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 66    coordinates: [  0.000000000000000,  0.859609625000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 67    coordinates: [  0.000000000000000,  0.359609625000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 68    coordinates: [  0.000000000000000,  0.859609625000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 65  - symbol: Ag # 69    coordinates: [  0.000000000000000,  0.140390375000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 69  - symbol: Ag # 70    coordinates: [  0.000000000000000,  0.640390375000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 69  - symbol: Ag # 71    coordinates: [  0.000000000000000,  0.140390375000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 69  - 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