# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3df2b0b-310a-4531-abdf-887cab3d29c9/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 Tl2SiF6 / Fm-3m (225) / materials id 5033](https://mdr.nims.go.jp/datasets/e9c13ca4-e457-41e6-b4c8-e7182f85a5dc)

## 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,     4.199148490000000,     4.199148490000000 ] # a  - [     4.199148490000000,     0.000000000000000,     4.199148490000000 ] # b  - [     4.199148490000000,     4.199148490000000,     0.000000000000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.796131020000000,  0.796131020000000,  0.203868980000000 ]    mass: 18.998403  - symbol: F  # 2    coordinates: [  0.203868980000000,  0.796131020000000,  0.203868980000000 ]    mass: 18.998403  - symbol: F  # 3    coordinates: [  0.796131020000000,  0.203868980000000,  0.796131020000000 ]    mass: 18.998403  - symbol: F  # 4    coordinates: [  0.203868980000000,  0.203868980000000,  0.796131020000000 ]    mass: 18.998403  - symbol: F  # 5    coordinates: [  0.796131020000000,  0.203868980000000,  0.203868980000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.203868980000000,  0.796131020000000,  0.796131020000000 ]    mass: 18.998403  - symbol: Si # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Tl # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [    -0.119071759712884,     0.119071759712884,     0.119071759712884 ] # a*  - [     0.119071759712884,    -0.119071759712884,     0.119071759712884 ] # b*  - [     0.119071759712884,     0.119071759712884,    -0.119071759712884 ] # c*unit_cell:  lattice:  - [     8.398296980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.398296980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.398296980000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.296131020000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.703868980000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.296131020000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.703868980000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.203868980000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.796131020000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.796131020000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.203868980000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.500000000000000,  0.796131020000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.203868980000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.203868980000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.796131020000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.796131020000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.703868980000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.000000000000000,  0.296131020000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.203868980000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.703868980000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.296131020000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.296131020000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.203868980000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 21    coordinates: [  0.000000000000000,  0.796131020000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.703868980000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 23    coordinates: [  0.703868980000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 24    coordinates: [  0.296131020000000,  0.500000000000000,  0.000000000000000 ]    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: Tl # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 30supercell:  lattice:  - [     8.398296980000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.398296980000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.398296980000000 ] # c  points:  - symbol: F  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.296131020000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 2    coordinates: [  0.500000000000000,  0.703868980000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 3    coordinates: [  0.500000000000000,  0.296131020000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.703868980000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 5    coordinates: [  0.203868980000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 6    coordinates: [  0.796131020000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.796131020000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 8    coordinates: [  0.500000000000000,  0.203868980000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 9    coordinates: [  0.500000000000000,  0.796131020000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.203868980000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 11    coordinates: [  0.203868980000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 12    coordinates: [  0.796131020000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.796131020000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 14    coordinates: [  0.000000000000000,  0.703868980000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 15    coordinates: [  0.000000000000000,  0.296131020000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.203868980000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 17    coordinates: [  0.703868980000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 18    coordinates: [  0.296131020000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 6  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.296131020000000 ]    mass: 18.998403    reduced_to: 1  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.203868980000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 2  - symbol: F  # 21    coordinates: [  0.000000000000000,  0.796131020000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 3  - symbol: F  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.703868980000000 ]    mass: 18.998403    reduced_to: 4  - symbol: F  # 23    coordinates: [  0.703868980000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 5  - symbol: F  # 24    coordinates: [  0.296131020000000,  0.500000000000000,  0.000000000000000 ]    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: Tl # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 32    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 34    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 35    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 30displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0515759900000000,  0.0000000000000000, -0.0000479900000000 ]  - [  -0.0010374600000000, -0.0000009600000000, -0.0000025400000000 ]  - [  -0.0010374600000000,  0.0000009600000000, -0.0000025400000000 ]  - 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