# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab7d646c-2b21-424b-b931-c8968a4942e1/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 Y2ReO5 / P4/n (85) / materials id 779456](https://mdr.nims.go.jp/datasets/c9194599-e9cd-40c1-8587-018a12c3e3ec)

## 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/n"  number: 85  Hall_symbol: "P 4ab -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     8.446383259999999,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,     8.446383259999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.592612220000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.351115370000000,  0.358935950000000,  0.249837740000000 ]    mass: 88.905850  - symbol: Y  # 2    coordinates: [  0.358935950000000,  0.648884630000000,  0.750162260000000 ]    mass: 88.905850  - symbol: Y  # 3    coordinates: [  0.641064050000000,  0.351115370000000,  0.750162260000000 ]    mass: 88.905850  - symbol: Y  # 4    coordinates: [  0.648884630000000,  0.641064050000000,  0.249837740000000 ]    mass: 88.905850  - symbol: Y  # 5    coordinates: [  0.851115370000000,  0.858935950000000,  0.750162260000000 ]    mass: 88.905850  - symbol: Y  # 6    coordinates: [  0.858935950000000,  0.148884630000000,  0.249837740000000 ]    mass: 88.905850  - symbol: Y  # 7    coordinates: [  0.141064050000000,  0.851115370000000,  0.249837740000000 ]    mass: 88.905850  - symbol: Y  # 8    coordinates: [  0.148884630000000,  0.141064050000000,  0.750162260000000 ]    mass: 88.905850  - symbol: Re # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.547292160000000 ]    mass: 186.207000  - symbol: Re # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.146113810000000 ]    mass: 186.207000  - symbol: Re # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.452707840000000 ]    mass: 186.207000  - symbol: Re # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.853886190000000 ]    mass: 186.207000  - symbol: O  # 13    coordinates: [  0.295837320000000,  0.906086410000000,  0.605050820000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.296525800000000,  0.095999250000000,  0.096375800000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.406086410000000,  0.204162680000000,  0.605050820000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.404000750000000,  0.796525800000000,  0.096375800000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.595999250000000,  0.203474200000000,  0.096375800000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.593913590000000,  0.795837320000000,  0.605050820000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.703474200000000,  0.904000750000000,  0.096375800000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.704162680000000,  0.093913590000000,  0.605050820000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.795837320000000,  0.406086410000000,  0.394949180000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.796525800000000,  0.595999250000000,  0.903624200000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.906086410000000,  0.704162680000000,  0.394949180000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.904000750000000,  0.296525800000000,  0.903624200000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.095999250000000,  0.703474200000000,  0.903624200000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.093913590000000,  0.295837320000000,  0.394949180000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.203474200000000,  0.404000750000000,  0.903624200000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.204162680000000,  0.593913590000000,  0.394949180000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.118393869804104,     0.000000000280342,     0.000000000000000 ] # a*  - [    -0.000000000280342,     0.118393869804104,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.178807319489067 ] # c*unit_cell:  lattice:  - [     8.446383259999999,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,     8.446383259999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.592612220000000 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.351115370000000,  0.358935950000000,  0.249837740000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.358935950000000,  0.648884630000000,  0.750162260000000 ]    mass: 88.905850    reduced_to: 2  - symbol: Y  # 3    coordinates: [  0.641064050000000,  0.351115370000000,  0.750162260000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.648884630000000,  0.641064050000000,  0.249837740000000 ]    mass: 88.905850    reduced_to: 4  - symbol: Y  # 5    coordinates: [  0.851115370000000,  0.858935950000000,  0.750162260000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.858935950000000,  0.148884630000000,  0.249837740000000 ]    mass: 88.905850    reduced_to: 6  - symbol: Y  # 7    coordinates: [  0.141064050000000,  0.851115370000000,  0.249837740000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.148884630000000,  0.141064050000000,  0.750162260000000 ]    mass: 88.905850    reduced_to: 8  - symbol: Re # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.547292160000000 ]    mass: 186.207000    reduced_to: 9  - symbol: Re # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.146113810000000 ]    mass: 186.207000    reduced_to: 10  - symbol: Re # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.452707840000000 ]    mass: 186.207000    reduced_to: 11  - symbol: Re # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.853886190000000 ]    mass: 186.207000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.295837320000000,  0.906086410000000,  0.605050820000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.296525800000000,  0.095999250000000,  0.096375800000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.406086410000000,  0.204162680000000,  0.605050820000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.404000750000000,  0.796525800000000,  0.096375800000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.595999250000000,  0.203474200000000,  0.096375800000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.593913590000000,  0.795837320000000,  0.605050820000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.703474200000000,  0.904000750000000,  0.096375800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.704162680000000,  0.093913590000000,  0.605050820000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.795837320000000,  0.406086410000000,  0.394949180000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.796525800000000,  0.595999250000000,  0.903624200000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.906086410000000,  0.704162680000000,  0.394949180000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.904000750000000,  0.296525800000000,  0.903624200000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.095999250000000,  0.703474200000000,  0.903624200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.093913590000000,  0.295837320000000,  0.394949180000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.203474200000000,  0.404000750000000,  0.903624200000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.204162680000000,  0.593913590000000,  0.394949180000000 ]    mass: 15.999400    reduced_to: 32supercell:  lattice:  - [     8.446383259999999,     0.000000020000000,     0.000000000000000 ] # a  - [    -0.000000020000000,     8.446383259999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.185224440000001 ] # c  points:  - symbol: Y  # 1    coordinates: [  0.351115370000000,  0.358935950000000,  0.124918870000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 2    coordinates: [  0.351115370000000,  0.358935950000000,  0.624918870000000 ]    mass: 88.905850    reduced_to: 1  - symbol: Y  # 3    coordinates: [  0.358935950000000,  0.648884630000000,  0.375081130000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 4    coordinates: [  0.358935950000000,  0.648884630000000,  0.875081130000000 ]    mass: 88.905850    reduced_to: 3  - symbol: Y  # 5    coordinates: [  0.641064050000000,  0.351115370000000,  0.375081130000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 6    coordinates: [  0.641064050000000,  0.351115370000000,  0.875081130000000 ]    mass: 88.905850    reduced_to: 5  - symbol: Y  # 7    coordinates: [  0.648884630000000,  0.641064050000000,  0.124918870000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 8    coordinates: [  0.648884630000000,  0.641064050000000,  0.624918870000000 ]    mass: 88.905850    reduced_to: 7  - symbol: Y  # 9    coordinates: [  0.851115370000000,  0.858935950000000,  0.375081130000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 10    coordinates: [  0.851115370000000,  0.858935950000000,  0.875081130000000 ]    mass: 88.905850    reduced_to: 9  - symbol: Y  # 11    coordinates: [  0.858935950000000,  0.148884630000000,  0.124918870000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 12    coordinates: [  0.858935950000000,  0.148884630000000,  0.624918870000000 ]    mass: 88.905850    reduced_to: 11  - symbol: Y  # 13    coordinates: [  0.141064050000000,  0.851115370000000,  0.124918870000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 14    coordinates: [  0.141064050000000,  0.851115370000000,  0.624918870000000 ]    mass: 88.905850    reduced_to: 13  - symbol: Y  # 15    coordinates: [  0.148884630000000,  0.141064050000000,  0.375081130000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Y  # 16    coordinates: [  0.148884630000000,  0.141064050000000,  0.875081130000000 ]    mass: 88.905850    reduced_to: 15  - symbol: Re # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.273646080000000 ]    mass: 186.207000    reduced_to: 17  - symbol: Re # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.773646080000000 ]    mass: 186.207000    reduced_to: 17  - symbol: Re # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.073056905000000 ]    mass: 186.207000    reduced_to: 19  - symbol: Re # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.573056905000000 ]    mass: 186.207000    reduced_to: 19  - symbol: Re # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.226353920000000 ]    mass: 186.207000    reduced_to: 21  - symbol: Re # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.726353920000000 ]    mass: 186.207000    reduced_to: 21  - symbol: Re # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.426943095000000 ]    mass: 186.207000    reduced_to: 23  - symbol: Re # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.926943095000000 ]    mass: 186.207000    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.295837320000000,  0.906086410000000,  0.302525410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.295837320000000,  0.906086410000000,  0.802525410000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.296525800000000,  0.095999250000000,  0.048187900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.296525800000000,  0.095999250000000,  0.548187900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.406086410000000,  0.204162680000000,  0.302525410000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.406086410000000,  0.204162680000000,  0.802525410000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.404000750000000,  0.796525800000000,  0.048187900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.404000750000000,  0.796525800000000,  0.548187900000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.595999250000000,  0.203474200000000,  0.048187900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.595999250000000,  0.203474200000000,  0.548187900000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.593913590000000,  0.795837320000000,  0.302525410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.593913590000000,  0.795837320000000,  0.802525410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.703474200000000,  0.904000750000000,  0.048187900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.703474200000000,  0.904000750000000,  0.548187900000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.704162680000000,  0.093913590000000,  0.302525410000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.704162680000000,  0.093913590000000,  0.802525410000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.795837320000000,  0.406086410000000,  0.197474590000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.795837320000000,  0.406086410000000,  0.697474590000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.796525800000000,  0.595999250000000,  0.451812100000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.796525800000000,  0.595999250000000,  0.951812100000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.906086410000000,  0.704162680000000,  0.197474590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.906086410000000,  0.704162680000000,  0.697474590000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.904000750000000,  0.296525800000000,  0.451812100000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.904000750000000,  0.296525800000000,  0.951812100000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.095999250000000,  0.703474200000000,  0.451812100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.095999250000000,  0.703474200000000,  0.951812100000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.093913590000000,  0.295837320000000,  0.197474590000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.093913590000000,  0.295837320000000,  0.697474590000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 61    coordinates: [  0.203474200000000,  0.404000750000000,  0.451812100000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.203474200000000,  0.404000750000000,  0.951812100000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.204162680000000,  0.593913590000000,  0.197474590000000 ]    mass: 15.999400    reduced_to: 63  - symbol: O  # 64    coordinates: [  0.204162680000000,  0.593913590000000,  0.697474590000000 ]    mass: 15.999400    reduced_to: 63displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000236788,  0.0000000000000000 ]  forces:  - 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