# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c3fd845-167b-44aa-b0de-e31373adabd5/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 Rb2TeBr6 / Fm-3m (225) / materials id 23383](https://mdr.nims.go.jp/datasets/4508b47a-2686-4452-ba87-e27c5721fc41)

## 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,     5.365931400000000,     5.365931400000000 ] # a  - [     5.365931400000000,     0.000000000000000,     5.365931400000000 ] # b  - [     5.365931400000000,     5.365931400000000,     0.000000000000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.748195800000000,  0.251804200000000,  0.748195800000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.251804200000000,  0.251804200000000,  0.748195800000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.748195800000000,  0.748195800000000,  0.251804200000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.251804200000000,  0.748195800000000,  0.251804200000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.251804200000000,  0.748195800000000,  0.748195800000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.748195800000000,  0.251804200000000,  0.251804200000000 ]    mass: 79.904000  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Te # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [    -0.093180468166253,     0.093180468166253,     0.093180468166253 ] # a*  - [     0.093180468166253,    -0.093180468166253,     0.093180468166253 ] # b*  - [     0.093180468166253,     0.093180468166253,    -0.093180468166253 ] # c*unit_cell:  lattice:  - [    10.731862800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.731862800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.731862800000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.500000000000000,  0.248195800000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.751804200000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.248195800000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.251804200000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.748195800000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.751804200000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.500000000000000,  0.748195800000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.251804200000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.748195800000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.751804200000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 11    coordinates: [  0.748195800000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 12    coordinates: [  0.751804200000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 13    coordinates: [  0.000000000000000,  0.248195800000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.251804200000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.748195800000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 16    coordinates: [  0.500000000000000,  0.251804200000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 17    coordinates: [  0.248195800000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 18    coordinates: [  0.251804200000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 19    coordinates: [  0.000000000000000,  0.748195800000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.751804200000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.248195800000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 22    coordinates: [  0.500000000000000,  0.751804200000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 23    coordinates: [  0.248195800000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 24    coordinates: [  0.251804200000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Rb # 25    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 27    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 32    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Te # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 33supercell:  lattice:  - [    10.731862800000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.731862800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.731862800000000 ] # c  points:  - symbol: Br # 1    coordinates: [  0.500000000000000,  0.248195800000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.751804200000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.248195800000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.000000000000000,  0.251804200000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.748195800000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.751804200000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.500000000000000,  0.748195800000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.251804200000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.748195800000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.751804200000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 11    coordinates: [  0.748195800000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 12    coordinates: [  0.751804200000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 13    coordinates: [  0.000000000000000,  0.248195800000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.251804200000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.748195800000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 16    coordinates: [  0.500000000000000,  0.251804200000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 17    coordinates: [  0.248195800000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 18    coordinates: [  0.251804200000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 19    coordinates: [  0.000000000000000,  0.748195800000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.751804200000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 21    coordinates: [  0.500000000000000,  0.000000000000000,  0.248195800000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 22    coordinates: [  0.500000000000000,  0.751804200000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 23    coordinates: [  0.248195800000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 24    coordinates: [  0.251804200000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Rb # 25    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 27    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 32    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Te # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 33  - symbol: Te # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0095455400000000,  0.0000996900000000,  0.0000000000000000 ]  - [  -0.0002111700000000,  0.0000009700000000, -0.0000546300000000 ]  - [   0.0001059100000000,  0.0000003900000000,  0.0000554700000000 ]  - 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