# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa258b50-6318-49d3-988e-b0d354a670f0/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 NaTl2RhF6 / Fm-3m (225) / materials id 14037](https://mdr.nims.go.jp/datasets/7570af65-f38b-41e1-9103-9b12cc22636f)

## 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,     4.230822430000000,     4.230822430000000 ] # a  - [     4.230822430000000,     0.000000000000000,     4.230822430000000 ] # b  - [     4.230822430000000,     4.230822430000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.766036640000000,  0.766036640000000,  0.233963360000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.233963360000000,  0.766036640000000,  0.766036640000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.766036640000000,  0.233963360000000,  0.233963360000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.766036640000000,  0.233963360000000,  0.766036640000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.233963360000000,  0.233963360000000,  0.766036640000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.233963360000000,  0.766036640000000,  0.233963360000000 ]    mass: 18.998403  - symbol: Na # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Rh # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500  - symbol: Tl # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [    -0.118180332139347,     0.118180332139347,     0.118180332139347 ] # a*  - [     0.118180332139347,    -0.118180332139347,     0.118180332139347 ] # b*  - [     0.118180332139347,     0.118180332139347,    -0.118180332139347 ] # c*unit_cell:  lattice:  - [     8.461644860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.461644860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.461644860000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.266036640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.766036640000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.233963360000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.266036640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.733963360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.733963360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.766036640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.766036640000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.233963360000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.766036640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.233963360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.233963360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.766036640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.266036640000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.733963360000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.266036640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.233963360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.733963360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.266036640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.266036640000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 21    coordinates: [  0.733963360000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.766036640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.733963360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.233963360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Na # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Rh # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Rh # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Rh # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Rh # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Tl # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 38    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 40    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 34supercell:  lattice:  - [     8.461644860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.461644860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.461644860000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.266036640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.766036640000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.233963360000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.266036640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.733963360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.733963360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.766036640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.766036640000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.233963360000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.766036640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.233963360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.233963360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.766036640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.266036640000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.733963360000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.266036640000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.233963360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.733963360000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.266036640000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.266036640000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 21    coordinates: [  0.733963360000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.766036640000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.733963360000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.233963360000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Na # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Rh # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Rh # 30    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Rh # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Rh # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 102.905500    reduced_to: 29  - symbol: Tl # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 33  - 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