# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f80b665c-138e-4ed2-8e99-3db8c358b384/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 Cs2NbAgSe4 / Fddd (70) / materials id 14637](https://mdr.nims.go.jp/datasets/e79a3f46-0734-4873-8c8b-3cfdb2313a2c)

## 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,     7.221661210000000,    12.471464405000001 ] # a  - [     3.010798635000000,     0.000000000000000,    12.471464405000001 ] # b  - [     3.010798635000000,     7.221661210000000,     0.000000000000000 ] # c  points:  - symbol: Se # 1    coordinates: [  0.233300640000000,  0.880236260000000,  0.568548260000000 ]    mass: 78.960000  - symbol: Se # 2    coordinates: [  0.317914840000000,  0.568548260000000,  0.880236260000000 ]    mass: 78.960000  - symbol: Se # 3    coordinates: [  0.568548260000000,  0.317914840000000,  0.233300640000000 ]    mass: 78.960000  - symbol: Se # 4    coordinates: [  0.880236260000000,  0.233300640000000,  0.317914840000000 ]    mass: 78.960000  - symbol: Se # 5    coordinates: [  0.369763740000000,  0.016699360000000,  0.932085160000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.932085160000000,  0.681451740000000,  0.369763740000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.681451740000000,  0.932085160000000,  0.016699360000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.016699360000000,  0.369763740000000,  0.681451740000000 ]    mass: 78.960000  - symbol: Nb # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Ag # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 12    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Cs # 13    coordinates: [  0.569363710000000,  0.569363710000000,  0.930636290000000 ]    mass: 132.905452  - symbol: Cs # 14    coordinates: [  0.930636290000000,  0.930636290000000,  0.569363710000000 ]    mass: 132.905452  - symbol: Cs # 15    coordinates: [  0.319363710000000,  0.319363710000000,  0.680636290000000 ]    mass: 132.905452  - symbol: Cs # 16    coordinates: [  0.680636290000000,  0.680636290000000,  0.319363710000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [    -0.166068894208862,     0.069236147398834,     0.040091522836688 ] # a*  - [     0.166068894208862,    -0.069236147398834,     0.040091522836688 ] # b*  - [     0.166068894208862,     0.069236147398834,    -0.040091522836688 ] # c*unit_cell:  lattice:  - [     6.021597270000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.443322419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.942928810000002 ] # c  points:  - symbol: Se # 1    coordinates: [  0.724392260000000,  0.400924450000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.724392260000000,  0.599075550000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 3    coordinates: [  0.275607740000000,  0.400924450000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.275607740000000,  0.599075550000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 5    coordinates: [  0.474392260000000,  0.150924450000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.025607740000000,  0.150924450000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 7    coordinates: [  0.474392260000000,  0.349075550000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.025607740000000,  0.349075550000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 9    coordinates: [  0.724392260000000,  0.900924450000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 10    coordinates: [  0.724392260000000,  0.099075550000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 11    coordinates: [  0.275607740000000,  0.900924450000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 12    coordinates: [  0.275607740000000,  0.099075550000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 13    coordinates: [  0.474392260000000,  0.650924450000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 14    coordinates: [  0.025607740000000,  0.650924450000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 15    coordinates: [  0.474392260000000,  0.849075550000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 16    coordinates: [  0.025607740000000,  0.849075550000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 17    coordinates: [  0.224392260000000,  0.400924450000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 18    coordinates: [  0.224392260000000,  0.599075550000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 19    coordinates: [  0.775607740000000,  0.400924450000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 20    coordinates: [  0.775607740000000,  0.599075550000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 21    coordinates: [  0.974392260000000,  0.150924450000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 22    coordinates: [  0.525607740000000,  0.150924450000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 23    coordinates: [  0.974392260000000,  0.349075550000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 24    coordinates: [  0.525607740000000,  0.349075550000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Se # 25    coordinates: [  0.224392260000000,  0.900924450000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 26    coordinates: [  0.224392260000000,  0.099075550000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 2  - symbol: Se # 27    coordinates: [  0.775607740000000,  0.900924450000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 28    coordinates: [  0.775607740000000,  0.099075550000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 4  - symbol: Se # 29    coordinates: [  0.974392260000000,  0.650924450000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 30    coordinates: [  0.525607740000000,  0.650924450000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 6  - symbol: Se # 31    coordinates: [  0.974392260000000,  0.849075550000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 32    coordinates: [  0.525607740000000,  0.849075550000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 8  - symbol: Nb # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 37    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Nb # 39    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 92.906380    reduced_to: 33  - symbol: Nb # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 34  - symbol: Ag # 41    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 42    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 44    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 46    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Ag # 47    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 41  - symbol: Ag # 48    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 42  - symbol: Cs # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.569363710000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.430636290000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.819363710000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.680636290000000 ]    mass: 132.905452    reduced_to: 52  - symbol: Cs # 53    coordinates: [  0.250000000000000,  0.750000000000000,  0.069363710000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 54    coordinates: [  0.750000000000000,  0.750000000000000,  0.930636290000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.319363710000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.180636290000000 ]    mass: 132.905452    reduced_to: 52  - symbol: Cs # 57    coordinates: [  0.750000000000000,  0.250000000000000,  0.069363710000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 58    coordinates: [  0.250000000000000,  0.250000000000000,  0.930636290000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 59    coordinates: [  0.500000000000000,  0.500000000000000,  0.319363710000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 60    coordinates: [  0.000000000000000,  0.500000000000000,  0.180636290000000 ]    mass: 132.905452    reduced_to: 52  - symbol: Cs # 61    coordinates: [  0.750000000000000,  0.750000000000000,  0.569363710000000 ]    mass: 132.905452    reduced_to: 49  - symbol: Cs # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.430636290000000 ]    mass: 132.905452    reduced_to: 50  - symbol: Cs # 63    coordinates: [  0.500000000000000,  0.000000000000000,  0.819363710000000 ]    mass: 132.905452    reduced_to: 51  - symbol: Cs # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.680636290000000 ]    mass: 132.905452    reduced_to: 52supercell:  lattice:  - [    12.043194540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.443322419999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    24.942928810000002 ] # c  points:  - symbol: Se # 1    coordinates: [  0.362196130000000,  0.400924450000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 2    coordinates: [  0.862196130000000,  0.400924450000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 3    coordinates: [  0.362196130000000,  0.599075550000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 4    coordinates: [  0.862196130000000,  0.599075550000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 5    coordinates: [  0.137803870000000,  0.400924450000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 6    coordinates: [  0.637803870000000,  0.400924450000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 7    coordinates: [  0.137803870000000,  0.599075550000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 8    coordinates: [  0.637803870000000,  0.599075550000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 9    coordinates: [  0.237196130000000,  0.150924450000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.737196130000000,  0.150924450000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.012803870000000,  0.150924450000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.512803870000000,  0.150924450000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 13    coordinates: [  0.237196130000000,  0.349075550000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.737196130000000,  0.349075550000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 15    coordinates: [  0.012803870000000,  0.349075550000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.512803870000000,  0.349075550000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 17    coordinates: [  0.362196130000000,  0.900924450000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 18    coordinates: [  0.862196130000000,  0.900924450000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 19    coordinates: [  0.362196130000000,  0.099075550000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 20    coordinates: [  0.862196130000000,  0.099075550000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 21    coordinates: [  0.137803870000000,  0.900924450000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 22    coordinates: [  0.637803870000000,  0.900924450000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 23    coordinates: [  0.137803870000000,  0.099075550000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 24    coordinates: [  0.637803870000000,  0.099075550000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 25    coordinates: [  0.237196130000000,  0.650924450000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 26    coordinates: [  0.737196130000000,  0.650924450000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 27    coordinates: [  0.012803870000000,  0.650924450000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 28    coordinates: [  0.512803870000000,  0.650924450000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 29    coordinates: [  0.237196130000000,  0.849075550000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 30    coordinates: [  0.737196130000000,  0.849075550000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 31    coordinates: [  0.012803870000000,  0.849075550000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 32    coordinates: [  0.512803870000000,  0.849075550000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 33    coordinates: [  0.112196130000000,  0.400924450000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 34    coordinates: [  0.612196130000000,  0.400924450000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 35    coordinates: [  0.112196130000000,  0.599075550000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 36    coordinates: [  0.612196130000000,  0.599075550000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 37    coordinates: [  0.387803870000000,  0.400924450000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 38    coordinates: [  0.887803870000000,  0.400924450000000,  0.943231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 39    coordinates: [  0.387803870000000,  0.599075550000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 40    coordinates: [  0.887803870000000,  0.599075550000000,  0.056768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 41    coordinates: [  0.487196130000000,  0.150924450000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 42    coordinates: [  0.987196130000000,  0.150924450000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 43    coordinates: [  0.262803870000000,  0.150924450000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 44    coordinates: [  0.762803870000000,  0.150924450000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 45    coordinates: [  0.487196130000000,  0.349075550000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 46    coordinates: [  0.987196130000000,  0.349075550000000,  0.306768450000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 47    coordinates: [  0.262803870000000,  0.349075550000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 48    coordinates: [  0.762803870000000,  0.349075550000000,  0.193231550000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 49    coordinates: [  0.112196130000000,  0.900924450000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 50    coordinates: [  0.612196130000000,  0.900924450000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 1  - symbol: Se # 51    coordinates: [  0.112196130000000,  0.099075550000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 52    coordinates: [  0.612196130000000,  0.099075550000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 3  - symbol: Se # 53    coordinates: [  0.387803870000000,  0.900924450000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 54    coordinates: [  0.887803870000000,  0.900924450000000,  0.443231550000000 ]    mass: 78.960000    reduced_to: 5  - symbol: Se # 55    coordinates: [  0.387803870000000,  0.099075550000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 56    coordinates: [  0.887803870000000,  0.099075550000000,  0.556768450000000 ]    mass: 78.960000    reduced_to: 7  - symbol: Se # 57    coordinates: [  0.487196130000000,  0.650924450000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 58    coordinates: [  0.987196130000000,  0.650924450000000,  0.693231550000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 59    coordinates: [  0.262803870000000,  0.650924450000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 60    coordinates: [  0.762803870000000,  0.650924450000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 61    coordinates: [  0.487196130000000,  0.849075550000000,  0.806768450000000 ]    mass: 78.960000    reduced_to: 13  - 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