# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33ee7dea-77be-4ddd-9ce7-cd57fa410daf/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 Cs2SiF6 / Fm-3m (225) / materials id 4047](https://mdr.nims.go.jp/datasets/b7593faf-5f49-4065-813a-5b428e4adce8)

## 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,     4.413107350000000,     4.413107350000000 ] # a  - [     4.413107350000000,     0.000000000000000,     4.413107350000000 ] # b  - [     4.413107350000000,     4.413107350000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.805967910000000,  0.194032090000000,  0.194032090000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.805967910000000,  0.194032090000000,  0.805967910000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.194032090000000,  0.805967910000000,  0.194032090000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.194032090000000,  0.805967910000000,  0.805967910000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.805967910000000,  0.805967910000000,  0.194032090000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.194032090000000,  0.194032090000000,  0.805967910000000 ]    mass: 18.998403  - symbol: Si # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [    -0.113298852791333,     0.113298852791333,     0.113298852791333 ] # a*  - [     0.113298852791333,    -0.113298852791333,     0.113298852791333 ] # b*  - [     0.113298852791333,     0.113298852791333,    -0.113298852791333 ] # c*unit_cell:  lattice:  - [     8.826214700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.826214700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.826214700000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.194032090000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.305967910000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.194032090000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.805967910000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.305967910000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.694032090000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.194032090000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.805967910000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.500000000000000,  0.694032090000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.805967910000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.805967910000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.194032090000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.694032090000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.305967910000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.000000000000000,  0.194032090000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.305967910000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.805967910000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.194032090000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.694032090000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.805967910000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 21    coordinates: [  0.000000000000000,  0.694032090000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 22    coordinates: [  0.305967910000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.305967910000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.694032090000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Si # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Cs # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 29  - symbol: Cs # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 30  - symbol: Cs # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 29  - symbol: Cs # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 30  - symbol: Cs # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 29  - symbol: Cs # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 30  - symbol: Cs # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 29  - symbol: Cs # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 30supercell:  lattice:  - [     8.826214700000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.826214700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.826214700000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.194032090000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.305967910000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.194032090000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.805967910000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.305967910000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.694032090000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.194032090000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.805967910000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.500000000000000,  0.694032090000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.805967910000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.805967910000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.194032090000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.694032090000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.305967910000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.000000000000000,  0.194032090000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.305967910000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.805967910000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.194032090000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.694032090000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.805967910000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 21    coordinates: [  0.000000000000000,  0.694032090000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 22    coordinates: [  0.305967910000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.305967910000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.694032090000000 ]    mass: 18.998403    reduced_to: 6  - symbol: Si # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Si # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 25  - symbol: Cs # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 29  - symbol: Cs # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 30  - symbol: Cs # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 29  - symbol: Cs # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 30  - symbol: Cs # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 29  - symbol: Cs # 34    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 30  - symbol: Cs # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 29  - symbol: Cs # 36    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 30displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0000296600000000, -0.0541654200000000,  0.0000000000000000 ]  - [   0.0003913700000000,  0.0011482400000000,  0.0000000000000000 ]  - [   0.0002648100000000, -0.0008286500000000,  0.0000000000000000 ]  - 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