# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5fa00dae-e199-4655-b858-b94e708a457b/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 Na3H6Ir / Pnma (62) / materials id 707836](https://mdr.nims.go.jp/datasets/a63fc1c6-ef22-40b3-a72e-5ce6c4dce9f3) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.175422749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.150905190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.503823700000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.454941630000000, 0.750000000000000, 0.872287000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.954941630000000, 0.750000000000000, 0.627713000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.545058370000000, 0.250000000000000, 0.127713000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.045058370000000, 0.250000000000000, 0.372287000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.105449380000000, 0.750000000000000, 0.966031660000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.605449380000000, 0.750000000000000, 0.533968340000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.894550620000000, 0.250000000000000, 0.033968340000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.394550620000000, 0.250000000000000, 0.466031660000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.280168450000000, 0.750000000000000, 0.251587210000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.780168450000000, 0.750000000000000, 0.248412790000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.719831550000000, 0.250000000000000, 0.748412790000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.219831550000000, 0.250000000000000, 0.751587210000000 ] mass: 22.989769 - symbol: H # 13 coordinates: [ 0.168738040000000, 0.518770600000000, 0.534045280000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.668738040000000, 0.981229400000000, 0.965954720000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.831261960000000, 0.018770600000000, 0.465954720000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.331261960000000, 0.481229400000000, 0.034045280000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.831261960000000, 0.481229400000000, 0.465954720000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.331261960000000, 0.018770600000000, 0.034045280000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.168738040000000, 0.981229400000000, 0.534045280000000 ] mass: 1.007940 - 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symbol: Ir # 40 coordinates: [ 0.220497000000000, 0.250000000000000, 0.099183620000000 ] mass: 192.217000 reciprocal_lattice: # without 2pi - [ 0.108986803905030, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.194140634143569, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.105220807073683 ] # c*unit_cell: lattice: - [ 9.175422749999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.150905190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.503823700000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.454941630000000, 0.750000000000000, 0.872287000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.954941630000000, 0.750000000000000, 0.627713000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.545058370000000, 0.250000000000000, 0.127713000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.045058370000000, 0.250000000000000, 0.372287000000000 ] mass: 22.989769 reduced_to: 4 - 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