# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/febc09ea-32ce-48f3-9c8c-92db132f3c34/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 Rb2H6Pt / Fm-3m (225) / materials id 643101](https://mdr.nims.go.jp/datasets/769f6053-6396-4add-8540-34a33c30e32e)

## 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,     4.170487980000000,     4.170487980000000 ] # a  - [     4.170487980000000,     0.000000000000000,     4.170487980000000 ] # b  - [     4.170487980000000,     4.170487980000000,     0.000000000000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: H  # 3    coordinates: [  0.197444270000000,  0.802555730000000,  0.802555730000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.802555730000000,  0.197444270000000,  0.802555730000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.197444270000000,  0.197444270000000,  0.802555730000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.802555730000000,  0.197444270000000,  0.197444270000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.197444270000000,  0.802555730000000,  0.197444270000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.802555730000000,  0.802555730000000,  0.197444270000000 ]    mass: 1.007940  - symbol: Pt # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [    -0.119890047015553,     0.119890047015553,     0.119890047015553 ] # a*  - [     0.119890047015553,    -0.119890047015553,     0.119890047015553 ] # b*  - [     0.119890047015553,     0.119890047015553,    -0.119890047015553 ] # c*unit_cell:  lattice:  - [     8.340975960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.340975960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.340975960000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.302555730000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.302555730000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.697444270000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.697444270000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.197444270000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.302555730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.302555730000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.802555730000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.197444270000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.697444270000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.697444270000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.802555730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 21    coordinates: [  0.802555730000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.302555730000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.197444270000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.197444270000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.197444270000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.802555730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.802555730000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.802555730000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.697444270000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 30    coordinates: [  0.197444270000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.697444270000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.302555730000000 ]    mass: 1.007940    reduced_to: 14  - 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:  - [     8.340975960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.340975960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.340975960000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.302555730000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.302555730000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.697444270000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.697444270000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.197444270000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.302555730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.302555730000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.802555730000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.197444270000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.697444270000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.697444270000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.802555730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 21    coordinates: [  0.802555730000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.302555730000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.197444270000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.197444270000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.197444270000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.802555730000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.802555730000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.802555730000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.697444270000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 30    coordinates: [  0.197444270000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.697444270000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.302555730000000 ]    mass: 1.007940    reduced_to: 14  - 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:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0207053200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0015362500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009272400000000,  0.0000000000000000,  0.0000000000000000 ]  - 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