# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/476cad3b-afbd-4b4c-a869-3153e9b6a1f2/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 Rb2NaTlCl6 / Fm-3m (225) / materials id 989563](https://mdr.nims.go.jp/datasets/4ee1f744-88bd-40b3-8d99-76942d2d3825)

## 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: "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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.260697260000000,     5.260697260000000 ] # a  - [     5.260697260000000,     0.000000000000000,     5.260697260000000 ] # b  - [     5.260697260000000,     5.260697260000000,     0.000000000000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Tl # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Cl # 5    coordinates: [  0.244483560000000,  0.755516440000000,  0.755516440000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.244483560000000,  0.244483560000000,  0.755516440000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.755516440000000,  0.755516440000000,  0.244483560000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.244483560000000,  0.755516440000000,  0.244483560000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.755516440000000,  0.244483560000000,  0.755516440000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.755516440000000,  0.244483560000000,  0.244483560000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [    -0.095044435231386,     0.095044435231386,     0.095044435231386 ] # a*  - [     0.095044435231386,    -0.095044435231386,     0.095044435231386 ] # b*  - [     0.095044435231386,     0.095044435231386,    -0.095044435231386 ] # c*unit_cell:  lattice:  - [    10.521394519999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.521394519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.521394519999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Cl # 17    coordinates: [  0.755516440000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.500000000000000,  0.500000000000000,  0.244483560000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.755516440000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.744483560000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.500000000000000,  0.755516440000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.244483560000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.755516440000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.744483560000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.255516440000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 26    coordinates: [  0.000000000000000,  0.244483560000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.255516440000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 28    coordinates: [  0.244483560000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 29    coordinates: [  0.255516440000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.744483560000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.255516440000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.744483560000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 33    coordinates: [  0.000000000000000,  0.755516440000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 34    coordinates: [  0.744483560000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 35    coordinates: [  0.255516440000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.244483560000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.755516440000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 38    coordinates: [  0.500000000000000,  0.244483560000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 39    coordinates: [  0.000000000000000,  0.255516440000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 40    coordinates: [  0.744483560000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 22supercell:  lattice:  - [    10.521394519999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.521394519999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.521394519999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 9  - 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