# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cc2a5108-d722-4625-94ff-e43b50506f7f/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 Mg2FeH6 / Fm-3m (225) / materials id 23804](https://mdr.nims.go.jp/datasets/1d626bf2-73af-4afc-b344-d84cfd6c0325)

## 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,     3.168310610000000,     3.168310610000000 ] # a  - [     3.168310610000000,     0.000000000000000,     3.168310610000000 ] # b  - [     3.168310610000000,     3.168310610000000,     0.000000000000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.244516840000000,  0.244516840000000,  0.755483160000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.244516840000000,  0.755483160000000,  0.244516840000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.755483160000000,  0.244516840000000,  0.755483160000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.755483160000000,  0.755483160000000,  0.244516840000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.244516840000000,  0.755483160000000,  0.755483160000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.755483160000000,  0.244516840000000,  0.244516840000000 ]    mass: 1.007940  - symbol: Mg # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Fe # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000  reciprocal_lattice: # without 2pi  - [    -0.157812809899974,     0.157812809899974,     0.157812809899974 ] # a*  - [     0.157812809899974,    -0.157812809899974,     0.157812809899974 ] # b*  - [     0.157812809899974,     0.157812809899974,    -0.157812809899974 ] # c*unit_cell:  lattice:  - [     6.336621220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.336621220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.336621220000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.744516840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.744516840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.500000000000000,  0.255483160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.255483160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.755483160000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.244516840000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.244516840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.244516840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.500000000000000,  0.755483160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.755483160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 11    coordinates: [  0.755483160000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 12    coordinates: [  0.244516840000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.244516840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.744516840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.000000000000000,  0.255483160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.755483160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.255483160000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.744516840000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.744516840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.244516840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 21    coordinates: [  0.000000000000000,  0.755483160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.255483160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 23    coordinates: [  0.255483160000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 24    coordinates: [  0.744516840000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: Mg # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Fe # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 33supercell:  lattice:  - [     6.336621220000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.336621220000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.336621220000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.744516840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.500000000000000,  0.744516840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.500000000000000,  0.255483160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.255483160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.755483160000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.244516840000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.244516840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.500000000000000,  0.244516840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.500000000000000,  0.755483160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.755483160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 11    coordinates: [  0.755483160000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 12    coordinates: [  0.244516840000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.244516840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.744516840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.000000000000000,  0.255483160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.755483160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.255483160000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.744516840000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.744516840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.244516840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 21    coordinates: [  0.000000000000000,  0.755483160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.255483160000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 23    coordinates: [  0.255483160000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 24    coordinates: [  0.744516840000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: Mg # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Mg # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 25  - symbol: Mg # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 26  - symbol: Fe # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 55.845000    reduced_to: 33  - symbol: Fe # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 55.845000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0232787400000000,  0.0000000000000000, -0.0003071600000000 ]  - [  -0.0000678800000000,  0.0000649100000000, -0.0000030000000000 ]  - [  -0.0000678800000000, -0.0000649100000000, -0.0000030000000000 ]  - 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