# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/deb75db6-71e5-46b5-aa03-59d0df3d9092/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 Cs2PtI6 / Fm-3m (225) / materials id 23060](https://mdr.nims.go.jp/datasets/1f241597-878c-4b82-b286-9f3d235e033f)

## 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,     5.635933925000000,     5.635933925000000 ] # a  - [     5.635933925000000,     0.000000000000000,     5.635933925000000 ] # b  - [     5.635933925000000,     5.635933925000000,     0.000000000000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.762700960000000,  0.237299040000000,  0.237299040000000 ]    mass: 126.904470  - symbol: I  # 2    coordinates: [  0.237299040000000,  0.762700960000000,  0.237299040000000 ]    mass: 126.904470  - symbol: I  # 3    coordinates: [  0.762700960000000,  0.762700960000000,  0.237299040000000 ]    mass: 126.904470  - symbol: I  # 4    coordinates: [  0.237299040000000,  0.762700960000000,  0.762700960000000 ]    mass: 126.904470  - symbol: I  # 5    coordinates: [  0.237299040000000,  0.237299040000000,  0.762700960000000 ]    mass: 126.904470  - symbol: I  # 6    coordinates: [  0.762700960000000,  0.237299040000000,  0.762700960000000 ]    mass: 126.904470  - symbol: Cs # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Pt # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [    -0.088716441082123,     0.088716441082123,     0.088716441082123 ] # a*  - [     0.088716441082123,    -0.088716441082123,     0.088716441082123 ] # b*  - [     0.088716441082123,     0.088716441082123,    -0.088716441082123 ] # c*unit_cell:  lattice:  - [    11.271867850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.271867850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.271867850000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.237299040000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.500000000000000,  0.737299040000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.262700960000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.762700960000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.737299040000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.500000000000000,  0.262700960000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.237299040000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.237299040000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.762700960000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 10    coordinates: [  0.762700960000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.237299040000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 12    coordinates: [  0.500000000000000,  0.762700960000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 13    coordinates: [  0.737299040000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 14    coordinates: [  0.000000000000000,  0.737299040000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.762700960000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 16    coordinates: [  0.262700960000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.237299040000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 18    coordinates: [  0.000000000000000,  0.262700960000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 19    coordinates: [  0.737299040000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 20    coordinates: [  0.000000000000000,  0.237299040000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.262700960000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 22    coordinates: [  0.262700960000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.737299040000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 24    coordinates: [  0.000000000000000,  0.762700960000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: Cs # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 26    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 32    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Pt # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33supercell:  lattice:  - [    11.271867850000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.271867850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.271867850000000 ] # c  points:  - symbol: I  # 1    coordinates: [  0.237299040000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 2    coordinates: [  0.500000000000000,  0.737299040000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.262700960000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 4    coordinates: [  0.762700960000000,  0.000000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.737299040000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 6    coordinates: [  0.500000000000000,  0.262700960000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 7    coordinates: [  0.237299040000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 8    coordinates: [  0.500000000000000,  0.237299040000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.762700960000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 10    coordinates: [  0.762700960000000,  0.500000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.237299040000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 12    coordinates: [  0.500000000000000,  0.762700960000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 13    coordinates: [  0.737299040000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 14    coordinates: [  0.000000000000000,  0.737299040000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 15    coordinates: [  0.000000000000000,  0.000000000000000,  0.762700960000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 16    coordinates: [  0.262700960000000,  0.000000000000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.237299040000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 18    coordinates: [  0.000000000000000,  0.262700960000000,  0.500000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: I  # 19    coordinates: [  0.737299040000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 1  - symbol: I  # 20    coordinates: [  0.000000000000000,  0.237299040000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 2  - symbol: I  # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.262700960000000 ]    mass: 126.904470    reduced_to: 3  - symbol: I  # 22    coordinates: [  0.262700960000000,  0.500000000000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 4  - symbol: I  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.737299040000000 ]    mass: 126.904470    reduced_to: 5  - symbol: I  # 24    coordinates: [  0.000000000000000,  0.762700960000000,  0.000000000000000 ]    mass: 126.904470    reduced_to: 6  - symbol: Cs # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 26    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 29    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 30    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Cs # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 25  - symbol: Cs # 32    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 26  - symbol: Pt # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0000306400000000, -0.0156909900000000,  0.0000000000000000 ]  - [  -0.0009209500000000, -0.0002950000000000,  0.0000000000000000 ]  - [  -0.0000058400000000, -0.0001508900000000,  0.0000115700000000 ]  - 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