# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/072c1814-e19e-4e96-b296-16767559b884/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 AgTeO3 / P2_1/c (14) / materials id 558637](https://mdr.nims.go.jp/datasets/892087bb-e7ce-417b-8ba5-b9d6f3ed9508)

## 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:  - [     5.991844730000000,     0.000000000000000,     0.002480170000000 ] # a  - [     0.000000000000000,    11.495569950000000,     0.000000000000000 ] # b  - [    -4.438259960000000,     0.000000000000000,     7.739407600000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.562403340000000,  0.327786320000000,  0.712972810000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.400423680000000,  0.356563850000000,  0.963569480000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.562403340000000,  0.172213680000000,  0.212972810000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.599576320000000,  0.856563850000000,  0.536430520000000 ]    mass: 107.868200  - symbol: Ag # 5    coordinates: [  0.437596660000000,  0.827786320000000,  0.787027190000000 ]    mass: 107.868200  - symbol: Ag # 6    coordinates: [  0.599576320000000,  0.643436150000000,  0.036430520000000 ]    mass: 107.868200  - symbol: Ag # 7    coordinates: [  0.400423680000000,  0.143436150000000,  0.463569480000000 ]    mass: 107.868200  - symbol: Ag # 8    coordinates: [  0.437596660000000,  0.672213680000000,  0.287027190000000 ]    mass: 107.868200  - symbol: Te # 9    coordinates: [  0.899609970000000,  0.373695760000000,  0.498751330000000 ]    mass: 127.600000  - symbol: Te # 10    coordinates: [  0.922352590000000,  0.929316760000000,  0.313863800000000 ]    mass: 127.600000  - symbol: Te # 11    coordinates: [  0.077647410000000,  0.429316760000000,  0.186136200000000 ]    mass: 127.600000  - symbol: Te # 12    coordinates: [  0.100390030000000,  0.873695760000000,  0.001248670000000 ]    mass: 127.600000  - symbol: Te # 13    coordinates: [  0.077647410000000,  0.070683240000000,  0.686136200000000 ]    mass: 127.600000  - symbol: Te # 14    coordinates: [  0.922352590000000,  0.570683240000000,  0.813863800000000 ]    mass: 127.600000  - symbol: Te # 15    coordinates: [  0.899609970000000,  0.126304240000000,  0.998751330000000 ]    mass: 127.600000  - symbol: Te # 16    coordinates: [  0.100390030000000,  0.626304240000000,  0.501248670000000 ]    mass: 127.600000  - symbol: O  # 17    coordinates: [  0.771121000000000,  0.031201790000000,  0.472446180000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.166463850000000,  0.859016540000000,  0.242567070000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.775575270000000,  0.540955550000000,  0.449831830000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.775575270000000,  0.959044450000000,  0.949831830000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.020781650000000,  0.903242100000000,  0.762448320000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.833536150000000,  0.140983460000000,  0.757432930000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.430018480000000,  0.686379870000000,  0.573702240000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.020781650000000,  0.596757900000000,  0.262448320000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.099097410000000,  0.267149130000000,  0.071173700000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.979218350000000,  0.403242100000000,  0.737551680000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.099097410000000,  0.232850870000000,  0.571173700000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.228879000000000,  0.531201790000000,  0.027553820000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.228879000000000,  0.968798210000000,  0.527553820000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.900902590000000,  0.732850870000000,  0.928826300000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.430018480000000,  0.813620130000000,  0.073702240000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.224424730000000,  0.040955550000000,  0.050168170000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.771121000000000,  0.468798210000000,  0.972446180000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.569981520000000,  0.313620130000000,  0.426297760000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.833536150000000,  0.359016540000000,  0.257432930000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.979218350000000,  0.096757900000000,  0.237551680000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.166463850000000,  0.640983460000000,  0.742567070000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.569981520000000,  0.186379870000000,  0.926297760000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.224424730000000,  0.459044450000000,  0.550168170000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.900902590000000,  0.767149130000000,  0.428826300000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.166853904153828,     0.000000000000000,     0.095684455484114 ] # a*  - [     0.000000000000000,     0.086990032190618,     0.000000000000000 ] # b*  - [    -0.000053469990063,     0.000000000000000,     0.129178192693203 ] # c*unit_cell:  lattice:  - [     5.991844730000000,     0.000000000000000,     0.002480170000000 ] # a  - [     0.000000000000000,    11.495569950000000,     0.000000000000000 ] # b  - [    -4.438259960000000,     0.000000000000000,     7.739407600000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.562403340000000,  0.327786320000000,  0.712972810000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.400423680000000,  0.356563850000000,  0.963569480000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.562403340000000,  0.172213680000000,  0.212972810000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.599576320000000,  0.856563850000000,  0.536430520000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.437596660000000,  0.827786320000000,  0.787027190000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.599576320000000,  0.643436150000000,  0.036430520000000 ]    mass: 107.868200    reduced_to: 6  - symbol: Ag # 7    coordinates: [  0.400423680000000,  0.143436150000000,  0.463569480000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.437596660000000,  0.672213680000000,  0.287027190000000 ]    mass: 107.868200    reduced_to: 8  - symbol: Te # 9    coordinates: [  0.899609970000000,  0.373695760000000,  0.498751330000000 ]    mass: 127.600000    reduced_to: 9  - symbol: Te # 10    coordinates: [  0.922352590000000,  0.929316760000000,  0.313863800000000 ]    mass: 127.600000    reduced_to: 10  - symbol: Te # 11    coordinates: [  0.077647410000000,  0.429316760000000,  0.186136200000000 ]    mass: 127.600000    reduced_to: 11  - symbol: Te # 12    coordinates: [  0.100390030000000,  0.873695760000000,  0.001248670000000 ]    mass: 127.600000    reduced_to: 12  - symbol: Te # 13    coordinates: [  0.077647410000000,  0.070683240000000,  0.686136200000000 ]    mass: 127.600000    reduced_to: 13  - symbol: Te # 14    coordinates: [  0.922352590000000,  0.570683240000000,  0.813863800000000 ]    mass: 127.600000    reduced_to: 14  - symbol: Te # 15    coordinates: [  0.899609970000000,  0.126304240000000,  0.998751330000000 ]    mass: 127.600000    reduced_to: 15  - symbol: Te # 16    coordinates: [  0.100390030000000,  0.626304240000000,  0.501248670000000 ]    mass: 127.600000    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.771121000000000,  0.031201790000000,  0.472446180000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.166463850000000,  0.859016540000000,  0.242567070000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.775575270000000,  0.540955550000000,  0.449831830000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.775575270000000,  0.959044450000000,  0.949831830000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.020781650000000,  0.903242100000000,  0.762448320000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.833536150000000,  0.140983460000000,  0.757432930000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.430018480000000,  0.686379870000000,  0.573702240000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.020781650000000,  0.596757900000000,  0.262448320000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.099097410000000,  0.267149130000000,  0.071173700000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.979218350000000,  0.403242100000000,  0.737551680000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.099097410000000,  0.232850870000000,  0.571173700000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.228879000000000,  0.531201790000000,  0.027553820000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.228879000000000,  0.968798210000000,  0.527553820000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.900902590000000,  0.732850870000000,  0.928826300000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.430018480000000,  0.813620130000000,  0.073702240000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.224424730000000,  0.040955550000000,  0.050168170000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.771121000000000,  0.468798210000000,  0.972446180000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.569981520000000,  0.313620130000000,  0.426297760000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.833536150000000,  0.359016540000000,  0.257432930000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.979218350000000,  0.096757900000000,  0.237551680000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.166463850000000,  0.640983460000000,  0.742567070000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.569981520000000,  0.186379870000000,  0.926297760000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.224424730000000,  0.459044450000000,  0.550168170000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.900902590000000,  0.767149130000000,  0.428826300000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    11.983689460000001,     0.000000000000000,     0.004960340000000 ] # a  - [     0.000000000000000,    11.495569950000000,     0.000000000000000 ] # b  - [    -4.438259960000000,     0.000000000000000,     7.739407600000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.281201670000000,  0.327786320000000,  0.712972810000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.781201670000000,  0.327786320000000,  0.712972810000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.200211840000000,  0.356563850000000,  0.963569480000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.700211840000000,  0.356563850000000,  0.963569480000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 5    coordinates: [  0.281201670000000,  0.172213680000000,  0.212972810000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.781201670000000,  0.172213680000000,  0.212972810000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 7    coordinates: [  0.299788160000000,  0.856563850000000,  0.536430520000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.799788160000000,  0.856563850000000,  0.536430520000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 9    coordinates: [  0.218798330000000,  0.827786320000000,  0.787027190000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.718798330000000,  0.827786320000000,  0.787027190000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 11    coordinates: [  0.299788160000000,  0.643436150000000,  0.036430520000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 12    coordinates: [  0.799788160000000,  0.643436150000000,  0.036430520000000 ]    mass: 107.868200    reduced_to: 11  - symbol: Ag # 13    coordinates: [  0.200211840000000,  0.143436150000000,  0.463569480000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 14    coordinates: [  0.700211840000000,  0.143436150000000,  0.463569480000000 ]    mass: 107.868200    reduced_to: 13  - symbol: Ag # 15    coordinates: [  0.218798330000000,  0.672213680000000,  0.287027190000000 ]    mass: 107.868200    reduced_to: 15  - symbol: Ag # 16    coordinates: [  0.718798330000000,  0.672213680000000,  0.287027190000000 ]    mass: 107.868200    reduced_to: 15  - symbol: Te # 17    coordinates: [  0.449804985000000,  0.373695760000000,  0.498751330000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 18    coordinates: [  0.949804985000000,  0.373695760000000,  0.498751330000000 ]    mass: 127.600000    reduced_to: 17  - symbol: Te # 19    coordinates: [  0.461176295000000,  0.929316760000000,  0.313863800000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 20    coordinates: [  0.961176295000000,  0.929316760000000,  0.313863800000000 ]    mass: 127.600000    reduced_to: 19  - symbol: Te # 21    coordinates: [  0.038823705000000,  0.429316760000000,  0.186136200000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 22    coordinates: [  0.538823705000000,  0.429316760000000,  0.186136200000000 ]    mass: 127.600000    reduced_to: 21  - symbol: Te # 23    coordinates: [  0.050195015000000,  0.873695760000000,  0.001248670000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 24    coordinates: [  0.550195015000000,  0.873695760000000,  0.001248670000000 ]    mass: 127.600000    reduced_to: 23  - symbol: Te # 25    coordinates: [  0.038823705000000,  0.070683240000000,  0.686136200000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 26    coordinates: [  0.538823705000000,  0.070683240000000,  0.686136200000000 ]    mass: 127.600000    reduced_to: 25  - symbol: Te # 27    coordinates: [  0.461176295000000,  0.570683240000000,  0.813863800000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 28    coordinates: [  0.961176295000000,  0.570683240000000,  0.813863800000000 ]    mass: 127.600000    reduced_to: 27  - symbol: Te # 29    coordinates: [  0.449804985000000,  0.126304240000000,  0.998751330000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 30    coordinates: [  0.949804985000000,  0.126304240000000,  0.998751330000000 ]    mass: 127.600000    reduced_to: 29  - symbol: Te # 31    coordinates: [  0.050195015000000,  0.626304240000000,  0.501248670000000 ]    mass: 127.600000    reduced_to: 31  - symbol: Te # 32    coordinates: [  0.550195015000000,  0.626304240000000,  0.501248670000000 ]    mass: 127.600000    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.385560500000000,  0.031201790000000,  0.472446180000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.885560500000000,  0.031201790000000,  0.472446180000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.083231925000000,  0.859016540000000,  0.242567070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.583231925000000,  0.859016540000000,  0.242567070000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.387787635000000,  0.540955550000000,  0.449831830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.887787635000000,  0.540955550000000,  0.449831830000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.387787635000000,  0.959044450000000,  0.949831830000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.887787635000000,  0.959044450000000,  0.949831830000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.010390825000000,  0.903242100000000,  0.762448320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.510390825000000,  0.903242100000000,  0.762448320000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.416768075000000,  0.140983460000000,  0.757432930000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.916768075000000,  0.140983460000000,  0.757432930000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.215009240000000,  0.686379870000000,  0.573702240000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.715009240000000,  0.686379870000000,  0.573702240000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.010390825000000,  0.596757900000000,  0.262448320000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.510390825000000,  0.596757900000000,  0.262448320000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.049548705000000,  0.267149130000000,  0.071173700000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.549548705000000,  0.267149130000000,  0.071173700000000 ]    mass: 15.999400    reduced_to: 49  - 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