# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd581315-3c2c-4455-ad20-da6580e41770/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 AgCl / Fm-3m (225) / materials id 22922](https://mdr.nims.go.jp/datasets/9899fa41-cc55-474d-a5cc-44c16c011acc)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"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,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.714812090000000,     2.714812090000000 ] # a  - [     2.714812090000000,     0.000000000000000,     2.714812090000000 ] # b  - [     2.714812090000000,     2.714812090000000,     0.000000000000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Ag # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [    -0.184174809682684,     0.184174809682684,     0.184174809682684 ] # a*  - [     0.184174809682684,    -0.184174809682684,     0.184174809682684 ] # b*  - [     0.184174809682684,     0.184174809682684,    -0.184174809682684 ] # c*unit_cell:  lattice:  - [     5.429624180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.429624180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.429624180000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Ag # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 5supercell:  lattice:  - [    10.859248360000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.859248360000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.859248360000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Ag # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 45    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 46    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33  - symbol: Ag # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 33born_effective_charge:- # 1 (Cl)  - [ -1.416091200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -1.416091200000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.416091200000000 ]- # 2 (Ag)  - [  1.416091200000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.416091200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.416091200000000 ]dielectric_constant:  - [  5.529880870000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  5.529880870000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  5.529880870000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0272297500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0021441700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012942700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0014164500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012942700000000,  0.0000000000000000,  0.0000000000000000 ]  - 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