# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/91c54f19-e379-4f2e-95de-dacafee36621/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 Rb2NbAgSe4 / Fddd (70) / materials id 9764](https://mdr.nims.go.jp/datasets/f4938137-9d37-4a19-9296-d06c8e6376bf)

## 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,     6.930624900000000,    12.063456455000001 ] # a  - [     3.004221665000000,     0.000000000000000,    12.063456455000001 ] # b  - [     3.004221665000000,     6.930624900000000,     0.000000000000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.929449870000000,  0.687875070000000,  0.363301410000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.230626350000000,  0.886698590000000,  0.562124930000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.562124930000000,  0.320550130000000,  0.230626350000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.886698590000000,  0.230626350000000,  0.320550130000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.019373650000000,  0.363301410000000,  0.687875070000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.363301410000000,  0.019373650000000,  0.929449870000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.687875070000000,  0.929449870000000,  0.019373650000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.320550130000000,  0.562124930000000,  0.886698590000000 ]    mass: 78.960000  - symbol: Rb # 9    coordinates: [  0.681231940000000,  0.681231940000000,  0.318768060000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.568768060000000,  0.568768060000000,  0.931231940000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.318768060000000,  0.318768060000000,  0.681231940000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.931231940000000,  0.931231940000000,  0.568768060000000 ]    mass: 85.467800  - symbol: Nb # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Ag # 15    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ag # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [    -0.166432459303898,     0.072143566736673,     0.041447490763956 ] # a*  - [     0.166432459303898,    -0.072143566736673,     0.041447490763956 ] # b*  - [     0.166432459303898,     0.072143566736673,    -0.041447490763956 ] # c*unit_cell:  lattice:  - [     6.008443330000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.861249800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.126912910000001 ] # c  points:  - symbol: Se # 1    coordinates: [  0.025588240000000,  0.146375640000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.724411760000000,  0.396375640000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.275588240000000,  0.396375640000000,  0.441337530000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.275588240000000,  0.603624360000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.025588240000000,  0.353624360000000,  0.691337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.474411760000000,  0.146375640000000,  0.691337530000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.474411760000000,  0.353624360000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.724411760000000,  0.603624360000000,  0.441337530000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.025588240000000,  0.646375640000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 10    coordinates: [  0.724411760000000,  0.896375640000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 11    coordinates: [  0.275588240000000,  0.896375640000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 12    coordinates: [  0.275588240000000,  0.103624360000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 13    coordinates: [  0.025588240000000,  0.853624360000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 14    coordinates: [  0.474411760000000,  0.646375640000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 15    coordinates: [  0.474411760000000,  0.853624360000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 16    coordinates: [  0.724411760000000,  0.103624360000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 17    coordinates: [  0.525588240000000,  0.146375640000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 18    coordinates: [  0.224411760000000,  0.396375640000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 19    coordinates: [  0.775588240000000,  0.396375640000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 20    coordinates: [  0.775588240000000,  0.603624360000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 21    coordinates: [  0.525588240000000,  0.353624360000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 22    coordinates: [  0.974411760000000,  0.146375640000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 23    coordinates: [  0.974411760000000,  0.353624360000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 24    coordinates: [  0.224411760000000,  0.603624360000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 25    coordinates: [  0.525588240000000,  0.646375640000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.224411760000000,  0.896375640000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 27    coordinates: [  0.775588240000000,  0.896375640000000,  0.441337530000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 28    coordinates: [  0.775588240000000,  0.103624360000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 29    coordinates: [  0.525588240000000,  0.853624360000000,  0.691337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 30    coordinates: [  0.974411760000000,  0.646375640000000,  0.691337530000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 31    coordinates: [  0.974411760000000,  0.853624360000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 32    coordinates: [  0.224411760000000,  0.103624360000000,  0.441337530000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Rb # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.681231940000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.568768060000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.818768060000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 36    coordinates: [  0.750000000000000,  0.250000000000000,  0.431231940000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.181231940000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.068768060000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.318768060000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.931231940000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.181231940000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.068768060000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.318768060000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 44    coordinates: [  0.250000000000000,  0.250000000000000,  0.931231940000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.681231940000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 46    coordinates: [  0.750000000000000,  0.750000000000000,  0.568768060000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.818768060000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 48    coordinates: [  0.250000000000000,  0.750000000000000,  0.431231940000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Nb # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 50  - symbol: Nb # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 50  - symbol: Nb # 53    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 54    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 50  - symbol: Nb # 55    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 50  - symbol: Ag # 57    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 59    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 60    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 62    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 64    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 58supercell:  lattice:  - [    12.016886660000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.861249800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.126912910000001 ] # c  points:  - symbol: Se # 1    coordinates: [  0.012794120000000,  0.146375640000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.512794120000000,  0.146375640000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.362205880000000,  0.396375640000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.862205880000000,  0.396375640000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 5    coordinates: [  0.137794120000000,  0.396375640000000,  0.441337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.637794120000000,  0.396375640000000,  0.441337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.137794120000000,  0.603624360000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.637794120000000,  0.603624360000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 9    coordinates: [  0.012794120000000,  0.353624360000000,  0.691337530000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.512794120000000,  0.353624360000000,  0.691337530000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.237205880000000,  0.146375640000000,  0.691337530000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.737205880000000,  0.146375640000000,  0.691337530000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 13    coordinates: [  0.237205880000000,  0.353624360000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.737205880000000,  0.353624360000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.362205880000000,  0.603624360000000,  0.441337530000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.862205880000000,  0.603624360000000,  0.441337530000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.012794120000000,  0.646375640000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 18    coordinates: [  0.512794120000000,  0.646375640000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 19    coordinates: [  0.362205880000000,  0.896375640000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 20    coordinates: [  0.862205880000000,  0.896375640000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 21    coordinates: [  0.137794120000000,  0.896375640000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 22    coordinates: [  0.637794120000000,  0.896375640000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 23    coordinates: [  0.137794120000000,  0.103624360000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 24    coordinates: [  0.637794120000000,  0.103624360000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 25    coordinates: [  0.012794120000000,  0.853624360000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 26    coordinates: [  0.512794120000000,  0.853624360000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 27    coordinates: [  0.237205880000000,  0.646375640000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 28    coordinates: [  0.737205880000000,  0.646375640000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 29    coordinates: [  0.237205880000000,  0.853624360000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 30    coordinates: [  0.737205880000000,  0.853624360000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 31    coordinates: [  0.362205880000000,  0.103624360000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 32    coordinates: [  0.862205880000000,  0.103624360000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 33    coordinates: [  0.262794120000000,  0.146375640000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 34    coordinates: [  0.762794120000000,  0.146375640000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 35    coordinates: [  0.112205880000000,  0.396375640000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 36    coordinates: [  0.612205880000000,  0.396375640000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 37    coordinates: [  0.387794120000000,  0.396375640000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 38    coordinates: [  0.887794120000000,  0.396375640000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 39    coordinates: [  0.387794120000000,  0.603624360000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 40    coordinates: [  0.887794120000000,  0.603624360000000,  0.058662470000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 41    coordinates: [  0.262794120000000,  0.353624360000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 42    coordinates: [  0.762794120000000,  0.353624360000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 43    coordinates: [  0.487205880000000,  0.146375640000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 44    coordinates: [  0.987205880000000,  0.146375640000000,  0.191337530000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 45    coordinates: [  0.487205880000000,  0.353624360000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 46    coordinates: [  0.987205880000000,  0.353624360000000,  0.308662470000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 47    coordinates: [  0.112205880000000,  0.603624360000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 48    coordinates: [  0.612205880000000,  0.603624360000000,  0.941337530000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 49    coordinates: [  0.262794120000000,  0.646375640000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 50    coordinates: [  0.762794120000000,  0.646375640000000,  0.808662470000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 51    coordinates: [  0.112205880000000,  0.896375640000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 52    coordinates: [  0.612205880000000,  0.896375640000000,  0.558662470000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 53    coordinates: [  0.387794120000000,  0.896375640000000,  0.441337530000000 ]    mass: 78.960000    reduced_to: 5  - 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