# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f63e7ad0-6927-4074-a196-2098860023f9/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 K2NbCuSe4 / Fddd (70) / materials id 9003](https://mdr.nims.go.jp/datasets/3d639c8c-6167-48b3-a5d9-abb53e229841)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.695390245000000,    11.888904350000001 ] # a  - [     2.844388430000000,     0.000000000000000,    11.888904350000001 ] # b  - [     2.844388430000000,     6.695390245000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.179998110000000,  0.179998110000000,  0.820001890000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.820001890000000,  0.820001890000000,  0.179998110000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.070001890000000,  0.070001890000000,  0.429998110000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.429998110000000,  0.429998110000000,  0.070001890000000 ]    mass: 39.098300  - symbol: Cu # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000  - symbol: Cu # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000  - symbol: Se # 7    coordinates: [  0.839164940000000,  0.545266320000000,  0.452499140000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.545266320000000,  0.839164940000000,  0.163069600000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.410835060000000,  0.704733680000000,  0.797500860000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.086930400000000,  0.797500860000000,  0.704733680000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.797500860000000,  0.086930400000000,  0.410835060000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.704733680000000,  0.410835060000000,  0.086930400000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.452499140000000,  0.163069600000000,  0.839164940000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.163069600000000,  0.452499140000000,  0.545266320000000 ]    mass: 78.960000  - symbol: Nb # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [    -0.175784711654167,     0.074678246032543,     0.042056020073877 ] # a*  - [     0.175784711654167,    -0.074678246032543,     0.042056020073877 ] # b*  - [     0.175784711654167,     0.074678246032543,    -0.042056020073877 ] # c*unit_cell:  lattice:  - [     5.688776860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.390780489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.777808700000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.679998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.820001890000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.570001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.750000000000000,  0.429998110000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.179998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.320001890000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.070001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.929998110000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.179998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.320001890000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 11    coordinates: [  0.750000000000000,  0.750000000000000,  0.070001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.929998110000000 ]    mass: 39.098300    reduced_to: 4  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.679998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.820001890000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.570001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 16    coordinates: [  0.250000000000000,  0.250000000000000,  0.429998110000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Cu # 17    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 19    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 21    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Cu # 23    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 17  - symbol: Cu # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 18  - symbol: Se # 25    coordinates: [  0.498882730000000,  0.645832040000000,  0.692215630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.001117270000000,  0.854167960000000,  0.692215630000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.751117270000000,  0.604167960000000,  0.557784370000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.751117270000000,  0.395832040000000,  0.442215630000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.248882730000000,  0.604167960000000,  0.442215630000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.248882730000000,  0.395832040000000,  0.557784370000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.001117270000000,  0.645832040000000,  0.807784370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.498882730000000,  0.854167960000000,  0.807784370000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.498882730000000,  0.145832040000000,  0.192215630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 34    coordinates: [  0.001117270000000,  0.354167960000000,  0.192215630000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 35    coordinates: [  0.751117270000000,  0.104167960000000,  0.057784370000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 36    coordinates: [  0.751117270000000,  0.895832040000000,  0.942215630000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 37    coordinates: [  0.248882730000000,  0.104167960000000,  0.942215630000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 38    coordinates: [  0.248882730000000,  0.895832040000000,  0.057784370000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 39    coordinates: [  0.001117270000000,  0.145832040000000,  0.307784370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 40    coordinates: [  0.498882730000000,  0.354167960000000,  0.307784370000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 41    coordinates: [  0.998882730000000,  0.645832040000000,  0.192215630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 42    coordinates: [  0.501117270000000,  0.854167960000000,  0.192215630000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 43    coordinates: [  0.251117270000000,  0.604167960000000,  0.057784370000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 44    coordinates: [  0.251117270000000,  0.395832040000000,  0.942215630000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 45    coordinates: [  0.748882730000000,  0.604167960000000,  0.942215630000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 46    coordinates: [  0.748882730000000,  0.395832040000000,  0.057784370000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 47    coordinates: [  0.501117270000000,  0.645832040000000,  0.307784370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 48    coordinates: [  0.998882730000000,  0.854167960000000,  0.307784370000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 49    coordinates: [  0.998882730000000,  0.145832040000000,  0.692215630000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 50    coordinates: [  0.501117270000000,  0.354167960000000,  0.692215630000000 ]    mass: 78.960000    reduced_to: 26  - symbol: Se # 51    coordinates: [  0.251117270000000,  0.104167960000000,  0.557784370000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 52    coordinates: [  0.251117270000000,  0.895832040000000,  0.442215630000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 53    coordinates: [  0.748882730000000,  0.104167960000000,  0.442215630000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 54    coordinates: [  0.748882730000000,  0.895832040000000,  0.557784370000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 55    coordinates: [  0.501117270000000,  0.145832040000000,  0.807784370000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 56    coordinates: [  0.998882730000000,  0.354167960000000,  0.807784370000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Nb # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 58    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 58  - symbol: Nb # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 60    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 58  - symbol: Nb # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 62    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 58  - symbol: Nb # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 57  - symbol: Nb # 64    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 58supercell:  lattice:  - [    11.377553720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.390780489999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.777808700000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.679998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.679998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.820001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.820001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 5    coordinates: [  0.125000000000000,  0.750000000000000,  0.570001890000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.625000000000000,  0.750000000000000,  0.570001890000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.375000000000000,  0.750000000000000,  0.429998110000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 8    coordinates: [  0.875000000000000,  0.750000000000000,  0.429998110000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.179998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.179998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.250000000000000,  0.000000000000000,  0.320001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 12    coordinates: [  0.750000000000000,  0.000000000000000,  0.320001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 13    coordinates: [  0.125000000000000,  0.250000000000000,  0.070001890000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.625000000000000,  0.250000000000000,  0.070001890000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.375000000000000,  0.250000000000000,  0.929998110000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 16    coordinates: [  0.875000000000000,  0.250000000000000,  0.929998110000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 17    coordinates: [  0.250000000000000,  0.500000000000000,  0.179998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.750000000000000,  0.500000000000000,  0.179998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.320001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.320001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 21    coordinates: [  0.375000000000000,  0.750000000000000,  0.070001890000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.875000000000000,  0.750000000000000,  0.070001890000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 23    coordinates: [  0.125000000000000,  0.750000000000000,  0.929998110000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 24    coordinates: [  0.625000000000000,  0.750000000000000,  0.929998110000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 25    coordinates: [  0.250000000000000,  0.000000000000000,  0.679998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 26    coordinates: [  0.750000000000000,  0.000000000000000,  0.679998110000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.820001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.820001890000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 29    coordinates: [  0.375000000000000,  0.250000000000000,  0.570001890000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 30    coordinates: [  0.875000000000000,  0.250000000000000,  0.570001890000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 31    coordinates: [  0.125000000000000,  0.250000000000000,  0.429998110000000 ]    mass: 39.098300    reduced_to: 7  - symbol: K  # 32    coordinates: [  0.625000000000000,  0.250000000000000,  0.429998110000000 ]    mass: 39.098300    reduced_to: 7  - symbol: Cu # 33    coordinates: [  0.375000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 34    coordinates: [  0.875000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 35    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 36    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 37    coordinates: [  0.375000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 38    coordinates: [  0.875000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 39    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 40    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 41    coordinates: [  0.125000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 42    coordinates: [  0.625000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 45    coordinates: [  0.125000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 46    coordinates: [  0.625000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 63.546000    reduced_to: 33  - symbol: Cu # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Cu # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 63.546000    reduced_to: 35  - symbol: Se # 49    coordinates: [  0.249441365000000,  0.645832040000000,  0.692215630000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 50    coordinates: [  0.749441365000000,  0.645832040000000,  0.692215630000000 ]    mass: 78.960000    reduced_to: 49  - symbol: Se # 51    coordinates: [  0.000558635000000,  0.854167960000000,  0.692215630000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 52    coordinates: [  0.500558635000000,  0.854167960000000,  0.692215630000000 ]    mass: 78.960000    reduced_to: 51  - symbol: Se # 53    coordinates: [  0.375558635000000,  0.604167960000000,  0.557784370000000 ]    mass: 78.960000    reduced_to: 53  - 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