# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/06b3f95a-1bfe-481d-982f-383afc63cbbe/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 NaAg3S2 / Fd-3m (227) / materials id 16992](https://mdr.nims.go.jp/datasets/9732e7e4-fdc9-4730-801f-af218efcc5f4)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.086075845000000,     6.086075845000000 ] # a  - [     6.086075845000000,     0.000000000000000,     6.086075845000000 ] # b  - [     6.086075845000000,     6.086075845000000,     0.000000000000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769  - symbol: S  # 5    coordinates: [  0.420071040000000,  0.859976320000000,  0.859976320000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.390023680000000,  0.829928960000000,  0.390023680000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.859976320000000,  0.859976320000000,  0.420071040000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.859976320000000,  0.859976320000000,  0.859976320000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.829928960000000,  0.390023680000000,  0.390023680000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.390023680000000,  0.390023680000000,  0.390023680000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.390023680000000,  0.390023680000000,  0.829928960000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.859976320000000,  0.420071040000000,  0.859976320000000 ]    mass: 32.065000  - symbol: Ag # 13    coordinates: [  0.423095840000000,  0.076904160000000,  0.076904160000000 ]    mass: 107.868200  - symbol: Ag # 14    coordinates: [  0.173095840000000,  0.826904160000000,  0.826904160000000 ]    mass: 107.868200  - symbol: Ag # 15    coordinates: [  0.423095840000000,  0.076904160000000,  0.423095840000000 ]    mass: 107.868200  - symbol: Ag # 16    coordinates: [  0.076904160000000,  0.076904160000000,  0.423095840000000 ]    mass: 107.868200  - symbol: Ag # 17    coordinates: [  0.423095840000000,  0.423095840000000,  0.076904160000000 ]    mass: 107.868200  - symbol: Ag # 18    coordinates: [  0.076904160000000,  0.423095840000000,  0.076904160000000 ]    mass: 107.868200  - symbol: Ag # 19    coordinates: [  0.826904160000000,  0.173095840000000,  0.173095840000000 ]    mass: 107.868200  - symbol: Ag # 20    coordinates: [  0.173095840000000,  0.173095840000000,  0.826904160000000 ]    mass: 107.868200  - symbol: Ag # 21    coordinates: [  0.826904160000000,  0.826904160000000,  0.173095840000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.173095840000000,  0.826904160000000,  0.173095840000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.826904160000000,  0.173095840000000,  0.826904160000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.076904160000000,  0.423095840000000,  0.423095840000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [    -0.082154743505337,     0.082154743505337,     0.082154743505337 ] # a*  - [     0.082154743505337,    -0.082154743505337,     0.082154743505337 ] # b*  - [     0.082154743505337,     0.082154743505337,    -0.082154743505337 ] # c*unit_cell:  lattice:  - [    12.172151690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.172151690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.172151690000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 15    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 16    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.859976320000000,  0.640023680000000,  0.640023680000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.109976320000000,  0.390023680000000,  0.109976320000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.140023680000000,  0.640023680000000,  0.359976320000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.859976320000000,  0.359976320000000,  0.359976320000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.890023680000000,  0.609976320000000,  0.109976320000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.890023680000000,  0.890023680000000,  0.390023680000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.609976320000000,  0.609976320000000,  0.390023680000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.640023680000000,  0.859976320000000,  0.640023680000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.859976320000000,  0.140023680000000,  0.140023680000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 26    coordinates: [  0.109976320000000,  0.890023680000000,  0.609976320000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 27    coordinates: [  0.140023680000000,  0.140023680000000,  0.859976320000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 28    coordinates: [  0.859976320000000,  0.859976320000000,  0.859976320000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 29    coordinates: [  0.890023680000000,  0.109976320000000,  0.609976320000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 30    coordinates: [  0.890023680000000,  0.390023680000000,  0.890023680000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 31    coordinates: [  0.609976320000000,  0.109976320000000,  0.890023680000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 32    coordinates: [  0.640023680000000,  0.359976320000000,  0.140023680000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 33    coordinates: [  0.359976320000000,  0.640023680000000,  0.140023680000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 34    coordinates: [  0.609976320000000,  0.390023680000000,  0.609976320000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 35    coordinates: [  0.640023680000000,  0.640023680000000,  0.859976320000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 36    coordinates: [  0.359976320000000,  0.359976320000000,  0.859976320000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 37    coordinates: [  0.390023680000000,  0.609976320000000,  0.609976320000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 38    coordinates: [  0.390023680000000,  0.890023680000000,  0.890023680000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 39    coordinates: [  0.109976320000000,  0.609976320000000,  0.890023680000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 40    coordinates: [  0.140023680000000,  0.859976320000000,  0.140023680000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 41    coordinates: [  0.359976320000000,  0.140023680000000,  0.640023680000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 42    coordinates: [  0.609976320000000,  0.890023680000000,  0.109976320000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 43    coordinates: [  0.640023680000000,  0.140023680000000,  0.359976320000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.359976320000000,  0.859976320000000,  0.359976320000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 45    coordinates: [  0.390023680000000,  0.109976320000000,  0.109976320000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.390023680000000,  0.390023680000000,  0.390023680000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 47    coordinates: [  0.109976320000000,  0.109976320000000,  0.390023680000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 48    coordinates: [  0.140023680000000,  0.359976320000000,  0.640023680000000 ]    mass: 32.065000    reduced_to: 24  - symbol: Ag # 49    coordinates: [  0.076904160000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.826904160000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 51    coordinates: [  0.250000000000000,  0.423095840000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 52    coordinates: [  0.250000000000000,  0.250000000000000,  0.076904160000000 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 53    coordinates: [  0.750000000000000,  0.750000000000000,  0.423095840000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 54    coordinates: [  0.750000000000000,  0.576904160000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 54  - symbol: Ag # 55    coordinates: [  0.673095840000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 56    coordinates: [  0.500000000000000,  0.000000000000000,  0.673095840000000 ]    mass: 107.868200    reduced_to: 56  - symbol: Ag # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.326904160000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 58    coordinates: [  0.000000000000000,  0.673095840000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 59    coordinates: [  0.500000000000000,  0.826904160000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 60    coordinates: [  0.923095840000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 60  - symbol: Ag # 61    coordinates: [  0.076904160000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 62    coordinates: [  0.826904160000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 63    coordinates: [  0.250000000000000,  0.923095840000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 64    coordinates: [  0.250000000000000,  0.750000000000000,  0.576904160000000 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 65    coordinates: [  0.750000000000000,  0.250000000000000,  0.923095840000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 66    coordinates: [  0.750000000000000,  0.076904160000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 54  - symbol: Ag # 67    coordinates: [  0.673095840000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.173095840000000 ]    mass: 107.868200    reduced_to: 56  - symbol: Ag # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.826904160000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 70    coordinates: [  0.000000000000000,  0.173095840000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 71    coordinates: [  0.500000000000000,  0.326904160000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 72    coordinates: [  0.923095840000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 60  - symbol: Ag # 73    coordinates: [  0.576904160000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 74    coordinates: [  0.326904160000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 75    coordinates: [  0.750000000000000,  0.423095840000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 76    coordinates: [  0.750000000000000,  0.250000000000000,  0.576904160000000 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 77    coordinates: [  0.250000000000000,  0.750000000000000,  0.923095840000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 78    coordinates: [  0.250000000000000,  0.576904160000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 54  - symbol: Ag # 79    coordinates: [  0.173095840000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 80    coordinates: [  0.000000000000000,  0.000000000000000,  0.173095840000000 ]    mass: 107.868200    reduced_to: 56  - symbol: Ag # 81    coordinates: [  0.500000000000000,  0.500000000000000,  0.826904160000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 82    coordinates: [  0.500000000000000,  0.673095840000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 83    coordinates: [  0.000000000000000,  0.826904160000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 84    coordinates: [  0.423095840000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 60  - symbol: Ag # 85    coordinates: [  0.576904160000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 86    coordinates: [  0.326904160000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 87    coordinates: [  0.750000000000000,  0.923095840000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 88    coordinates: [  0.750000000000000,  0.750000000000000,  0.076904160000000 ]    mass: 107.868200    reduced_to: 52  - symbol: Ag # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.423095840000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 90    coordinates: [  0.250000000000000,  0.076904160000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 54  - symbol: Ag # 91    coordinates: [  0.173095840000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 92    coordinates: [  0.000000000000000,  0.500000000000000,  0.673095840000000 ]    mass: 107.868200    reduced_to: 56  - symbol: Ag # 93    coordinates: [  0.500000000000000,  0.000000000000000,  0.326904160000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 94    coordinates: [  0.500000000000000,  0.173095840000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 95    coordinates: [  0.000000000000000,  0.326904160000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 96    coordinates: [  0.423095840000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 60supercell:  lattice:  - [    12.172151690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.172151690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.172151690000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 6    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 7    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 8    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 9    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 10    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 11    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 12    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 13    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 2  - 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