# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/76f00e21-e7f9-4857-93bb-1c671344f384/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 Ba2H6Os / Fm-3m (225) / materials id 697044](https://mdr.nims.go.jp/datasets/90c20ca8-dc06-48dc-a2ab-1e2a27c31234)

## 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,     3.977456060000000,     3.977456060000000 ] # a  - [     3.977456060000000,     0.000000000000000,     3.977456060000000 ] # b  - [     3.977456060000000,     3.977456060000000,     0.000000000000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000  - symbol: H  # 3    coordinates: [  0.217751430000000,  0.782248570000000,  0.782248570000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.782248570000000,  0.217751430000000,  0.782248570000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.217751430000000,  0.217751430000000,  0.782248570000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.782248570000000,  0.217751430000000,  0.217751430000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.217751430000000,  0.782248570000000,  0.217751430000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.782248570000000,  0.782248570000000,  0.217751430000000 ]    mass: 1.007940  - symbol: Os # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000  reciprocal_lattice: # without 2pi  - [    -0.125708491170610,     0.125708491170610,     0.125708491170610 ] # a*  - [     0.125708491170610,    -0.125708491170610,     0.125708491170610 ] # b*  - [     0.125708491170610,     0.125708491170610,    -0.125708491170610 ] # c*unit_cell:  lattice:  - [     7.954912120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.954912120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.954912120000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.782248570000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.282248570000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.717751430000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.217751430000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.217751430000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.282248570000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.782248570000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.782248570000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.217751430000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.217751430000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.717751430000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.782248570000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 21    coordinates: [  0.282248570000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.282248570000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.217751430000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.717751430000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.217751430000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.782248570000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.282248570000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.782248570000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.717751430000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 30    coordinates: [  0.717751430000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.717751430000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.282248570000000 ]    mass: 1.007940    reduced_to: 14  - symbol: Os # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 33  - symbol: Os # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 33  - symbol: Os # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 33  - symbol: Os # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 33supercell:  lattice:  - [     7.954912120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.954912120000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.954912120000000 ] # c  points:  - symbol: Ba # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: Ba # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 1  - symbol: Ba # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.782248570000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.282248570000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.717751430000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.217751430000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.217751430000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.282248570000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.782248570000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.782248570000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.217751430000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.217751430000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.717751430000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.782248570000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 21    coordinates: [  0.282248570000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.282248570000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.217751430000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.717751430000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.217751430000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.782248570000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.282248570000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.782248570000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.717751430000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 30    coordinates: [  0.717751430000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.717751430000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.282248570000000 ]    mass: 1.007940    reduced_to: 14  - symbol: Os # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 33  - symbol: Os # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 33  - symbol: Os # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 190.230000    reduced_to: 33  - symbol: Os # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 190.230000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0493967900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0052826600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0028329900000000,  0.0000000000000000,  0.0000000000000000 ]  - 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