# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9f7b1310-b0ec-4f94-9dad-5a45fce2c32e/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 Rb2ZrCl6 / Fm-3m (225) / materials id 27831](https://mdr.nims.go.jp/datasets/7433ff42-a56a-4a61-bc21-fd683615461c)

## 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,     5.059885405000000,     5.059885405000000 ] # a  - [     5.059885405000000,     0.000000000000000,     5.059885405000000 ] # b  - [     5.059885405000000,     5.059885405000000,     0.000000000000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.757073460000000,  0.242926540000000,  0.242926540000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.242926540000000,  0.757073460000000,  0.242926540000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.757073460000000,  0.242926540000000,  0.757073460000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.242926540000000,  0.757073460000000,  0.757073460000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.242926540000000,  0.242926540000000,  0.757073460000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.757073460000000,  0.757073460000000,  0.242926540000000 ]    mass: 35.453000  - 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: Zr # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [    -0.098816467168588,     0.098816467168588,     0.098816467168588 ] # a*  - [     0.098816467168588,    -0.098816467168588,     0.098816467168588 ] # b*  - [     0.098816467168588,     0.098816467168588,    -0.098816467168588 ] # c*unit_cell:  lattice:  - [    10.119770810000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.119770810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.119770810000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.242926540000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.500000000000000,  0.242926540000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.257073460000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.757073460000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.742926540000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.257073460000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.242926540000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.742926540000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 9    coordinates: [  0.500000000000000,  0.757073460000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 10    coordinates: [  0.757073460000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.242926540000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.757073460000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 13    coordinates: [  0.742926540000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.000000000000000,  0.242926540000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.257073460000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.257073460000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.242926540000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.757073460000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.742926540000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.742926540000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.757073460000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 22    coordinates: [  0.257073460000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.742926540000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.257073460000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Rb # 25    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    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: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    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: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    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: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Zr # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 91.224000    reduced_to: 33  - symbol: Zr # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 91.224000    reduced_to: 33supercell:  lattice:  - [    10.119770810000000,     0.000000000000000,     0.000000000000000 ] # a  - 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