# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc5f54d3-be5e-45e8-8cc6-712f5d9ef5ae/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 AgBi(PSe3)2 / R-3 (148) / materials id 569126](https://mdr.nims.go.jp/datasets/c92edd19-3eee-4ebc-b662-a6b91e651baa)

## 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: "R-3"  number: 148  Hall_symbol: "-R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.301022583333336,     1.905846209999998,    13.242490069999986 ] # a  - [    -3.301022526666663,     1.905846309999998,    13.242490069999986 ] # b  - [    -0.000000056666663,    -3.811692520000002,    13.242490069999986 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.597056320000000,  0.597056320000002,  0.597056320000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.402943680000000,  0.402943680000001,  0.402943680000000 ]    mass: 107.868200  - symbol: Bi # 3    coordinates: [  0.088650420000000,  0.088650410000001,  0.088650420000000 ]    mass: 208.980400  - symbol: Bi # 4    coordinates: [  0.911349580000000,  0.911349590000002,  0.911349580000000 ]    mass: 208.980400  - symbol: P  # 5    coordinates: [  0.722430640000000,  0.722430650000001,  0.722430640000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.779438600000000,  0.779438610000001,  0.779438600000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.220561400000000,  0.220561390000002,  0.220561400000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.277569360000000,  0.277569350000002,  0.277569360000000 ]    mass: 30.973762  - symbol: Se # 9    coordinates: [  0.504312330000000,  0.141020050000001,  0.735303470000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.006753830000000,  0.374804800000001,  0.731593950000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.625195190000000,  0.268406060000002,  0.993246170000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.731593950000000,  0.006753820000001,  0.374804810000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.735303470000000,  0.504312330000001,  0.141020050000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.374804810000000,  0.731593940000001,  0.006753830000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.268406050000000,  0.993246180000002,  0.625195190000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.141020050000000,  0.735303470000001,  0.504312330000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.993246170000000,  0.625195200000002,  0.268406050000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.858979950000000,  0.264696530000002,  0.495687670000000 ]    mass: 78.960000  - symbol: Se # 19    coordinates: [  0.264696530000000,  0.495687670000002,  0.858979950000000 ]    mass: 78.960000  - symbol: Se # 20    coordinates: [  0.495687670000000,  0.858979950000001,  0.264696530000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [     0.151468218117798,     0.087450213520931,     0.025171499587414 ] # a*  - [    -0.151468215468612,     0.087450218024546,     0.025171499587414 ] # b*  - [    -0.000000002649186,    -0.174900431545477,     0.025171499587414 ] # c*unit_cell:  lattice:  - [     6.602045110000000,    -0.000000100000000,     0.000000000000000 ] # a  - [    -3.301022470000000,     5.717538830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    39.727470210000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.597056320000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.402943680000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.930389660000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.736277010000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.263722990000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.069610340000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.421983750000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.578016250000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.755317080000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.911349580000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.088650420000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.244682920000000 ]    mass: 208.980400    reduced_to: 8  - symbol: P  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.389097310000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.446105270000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.553894730000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.610902690000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.722430640000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.779438610000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.887228060000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.944236030000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.055763970000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.112771940000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.220561390000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.277569360000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Se # 25    coordinates: [  0.044100380000000,  0.724908480000000,  0.460211950000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.635702970000000,  0.639456910000000,  0.371050860000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.996246050000000,  0.635702970000000,  0.628949140000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.360543090000000,  0.996246050000000,  0.371050860000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.275091520000000,  0.319191900000000,  0.460211950000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.003753950000000,  0.364297030000000,  0.371050860000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.639456910000000,  0.003753950000000,  0.628949140000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.680808100000000,  0.955899620000000,  0.460211950000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.364297030000000,  0.360543090000000,  0.628949140000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.319191900000000,  0.044100380000000,  0.539788050000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.724908480000000,  0.680808100000000,  0.539788050000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.955899620000000,  0.275091520000000,  0.539788050000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.710767050000000,  0.058241810000000,  0.793545280000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 38    coordinates: [  0.302369640000000,  0.972790240000000,  0.704384190000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 39    coordinates: [  0.662912720000000,  0.969036310000000,  0.962282470000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 40    coordinates: [  0.027209760000000,  0.329579390000000,  0.704384190000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 41    coordinates: [  0.941758190000000,  0.652525240000000,  0.793545280000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 42    coordinates: [  0.670420610000000,  0.697630360000000,  0.704384190000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 43    coordinates: [  0.306123580000000,  0.337087280000000,  0.962282470000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 44    coordinates: [  0.347474760000000,  0.289232950000000,  0.793545280000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 45    coordinates: [  0.030963690000000,  0.693876420000000,  0.962282470000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 46    coordinates: [  0.985858570000000,  0.377433710000000,  0.873121390000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 47    coordinates: [  0.391575140000000,  0.014141430000000,  0.873121390000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 48    coordinates: [  0.622566290000000,  0.608424860000000,  0.873121390000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 49    coordinates: [  0.377433710000000,  0.391575140000000,  0.126878610000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 50    coordinates: [  0.969036310000000,  0.306123580000000,  0.037717530000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 51    coordinates: [  0.329579390000000,  0.302369640000000,  0.295615810000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 52    coordinates: [  0.693876420000000,  0.662912720000000,  0.037717530000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 53    coordinates: [  0.608424860000000,  0.985858570000000,  0.126878610000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 54    coordinates: [  0.337087280000000,  0.030963690000000,  0.037717530000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 55    coordinates: [  0.972790240000000,  0.670420610000000,  0.295615810000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 56    coordinates: [  0.014141430000000,  0.622566290000000,  0.126878610000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 57    coordinates: [  0.697630360000000,  0.027209760000000,  0.295615810000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 58    coordinates: [  0.652525240000000,  0.710767050000000,  0.206454720000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 59    coordinates: [  0.058241810000000,  0.347474760000000,  0.206454720000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 60    coordinates: [  0.289232950000000,  0.941758190000000,  0.206454720000000 ]    mass: 78.960000    reduced_to: 36supercell:  lattice:  - [     6.602045110000000,    -0.000000100000000,     0.000000000000000 ] # a  - [    -3.301022470000000,     5.717538830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    39.727470210000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.597056320000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.402943680000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.930389660000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.736277010000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.263722990000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.069610340000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Bi # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.421983750000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.578016250000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.755317080000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.911349580000000 ]    mass: 208.980400    reduced_to: 8  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.088650420000000 ]    mass: 208.980400    reduced_to: 7  - symbol: Bi # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.244682920000000 ]    mass: 208.980400    reduced_to: 8  - symbol: P  # 13    coordinates: [  0.333333330000000,  0.666666670000000,  0.389097310000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.333333330000000,  0.666666670000000,  0.446105270000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.553894730000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.666666670000000,  0.333333330000000,  0.610902690000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.722430640000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.779438610000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 19    coordinates: [  0.333333330000000,  0.666666670000000,  0.887228060000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 20    coordinates: [  0.333333330000000,  0.666666670000000,  0.944236030000000 ]    mass: 30.973762    reduced_to: 16  - symbol: P  # 21    coordinates: [  0.666666670000000,  0.333333330000000,  0.055763970000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 22    coordinates: [  0.666666670000000,  0.333333330000000,  0.112771940000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.220561390000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.277569360000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Se # 25    coordinates: [  0.044100380000000,  0.724908480000000,  0.460211950000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.635702970000000,  0.639456910000000,  0.371050860000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.996246050000000,  0.635702970000000,  0.628949140000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.360543090000000,  0.996246050000000,  0.371050860000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.275091520000000,  0.319191900000000,  0.460211950000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.003753950000000,  0.364297030000000,  0.371050860000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.639456910000000,  0.003753950000000,  0.628949140000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.680808100000000,  0.955899620000000,  0.460211950000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.364297030000000,  0.360543090000000,  0.628949140000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.319191900000000,  0.044100380000000,  0.539788050000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Se # 35    coordinates: [  0.724908480000000,  0.680808100000000,  0.539788050000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.955899620000000,  0.275091520000000,  0.539788050000000 ]    mass: 78.960000    reduced_to: 36  - symbol: Se # 37    coordinates: [  0.710767050000000,  0.058241810000000,  0.793545280000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 38    coordinates: [  0.302369640000000,  0.972790240000000,  0.704384190000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 39    coordinates: [  0.662912720000000,  0.969036310000000,  0.962282470000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 40    coordinates: [  0.027209760000000,  0.329579390000000,  0.704384190000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 41    coordinates: [  0.941758190000000,  0.652525240000000,  0.793545280000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 42    coordinates: [  0.670420610000000,  0.697630360000000,  0.704384190000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 43    coordinates: [  0.306123580000000,  0.337087280000000,  0.962282470000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 44    coordinates: [  0.347474760000000,  0.289232950000000,  0.793545280000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 45    coordinates: [  0.030963690000000,  0.693876420000000,  0.962282470000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 46    coordinates: [  0.985858570000000,  0.377433710000000,  0.873121390000000 ]    mass: 78.960000    reduced_to: 34  - 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