# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9677eea3-3c7f-4631-afa5-9fc52254b8ba/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 Mg8B5IN10 / Imma (74) / materials id 570132](https://mdr.nims.go.jp/datasets/a36b9ee8-dc5b-4f57-9821-0ce4f39da4ab) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Mg # 9 coordinates: [ 0.500000000000000, 0.248154940000000, 0.748154940000000 ] mass: 24.305000 - symbol: Mg # 10 coordinates: [ 0.225002190000000, 0.180856070000000, 0.455853880000000 ] mass: 24.305000 - symbol: Mg # 11 coordinates: [ 0.816914390000000, 0.500000000000000, 0.816914390000000 ] mass: 24.305000 - symbol: Mg # 12 coordinates: [ 0.774997810000000, 0.819143930000000, 0.544146120000000 ] mass: 24.305000 - symbol: Mg # 13 coordinates: [ 0.774997810000000, 0.230851690000000, 0.955853880000000 ] mass: 24.305000 - symbol: Mg # 14 coordinates: [ 0.816914390000000, 0.000000000000000, 0.316914390000000 ] mass: 24.305000 - symbol: Mg # 15 coordinates: [ 0.500000000000000, 0.751845060000000, 0.251845060000000 ] mass: 24.305000 - symbol: Mg # 16 coordinates: [ 0.394920590000000, 0.500000000000000, 0.394920590000000 ] mass: 24.305000 - symbol: B # 17 coordinates: [ 0.191812560000000, 0.647919140000000, 0.543893420000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.403004180000000, 0.153004180000000, 0.250000000000000 ] mass: 10.811000 - 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symbol: N # 29 coordinates: [ 0.712508110000000, 0.953345530000000, 0.471865040000000 ] mass: 14.006700 - symbol: N # 30 coordinates: [ 0.981480490000000, 0.240643070000000, 0.028134960000000 ] mass: 14.006700 - symbol: N # 31 coordinates: [ 0.192716050000000, 0.506985350000000, 0.399993480000000 ] mass: 14.006700 - symbol: N # 32 coordinates: [ 0.287491890000000, 0.046654470000000, 0.528134960000000 ] mass: 14.006700 - symbol: N # 33 coordinates: [ 0.807283950000000, 0.207277430000000, 0.314269300000000 ] mass: 14.006700 - symbol: N # 34 coordinates: [ 0.807283950000000, 0.493014650000000, 0.600006520000000 ] mass: 14.006700 - symbol: N # 35 coordinates: [ 0.981480490000000, 0.953345530000000, 0.740837420000000 ] mass: 14.006700 - symbol: N # 36 coordinates: [ 0.018519510000000, 0.759356930000000, 0.971865040000000 ] mass: 14.006700 - symbol: N # 37 coordinates: [ 0.400636180000000, 0.293723920000000, 0.393087740000000 ] mass: 14.006700 - symbol: N # 38 coordinates: [ 0.712508110000000, 0.240643070000000, 0.759162580000000 ] mass: 14.006700 - 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[ -0.000000000000000, 0.074043437093684, 0.089331147708639 ] # a* - [ 0.106891258369504, 0.000000000000000, 0.089331147708639 ] # b* - [ 0.106891258369504, 0.074043437093684, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.355301969999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.505585900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.194303730000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.644920590000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.751845060000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.750000000000000, 0.433085610000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.250000000000000, 0.433085610000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.794146120000000, 0.250000000000000, 0.975002190000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.855079410000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.748154940000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.250000000000000, 0.855079410000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.248154940000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.205853880000000, 0.250000000000000, 0.975002190000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.750000000000000, 0.066914390000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.294146120000000, 0.250000000000000, 0.524997810000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.705853880000000, 0.250000000000000, 0.524997810000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.250000000000000, 0.066914390000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 14 - 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symbol: N # 96 coordinates: [ 0.856912260000000, 0.750000000000000, 0.849363820000000 ] mass: 14.006700 reduced_to: 76supercell: lattice: - [ 9.355301969999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.505585900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.194303730000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.250000000000000, 0.644920590000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.751845060000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 3 coordinates: [ 0.750000000000000, 0.433085610000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 4 coordinates: [ 0.250000000000000, 0.433085610000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 5 coordinates: [ 0.794146120000000, 0.250000000000000, 0.975002190000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 6 coordinates: [ 0.750000000000000, 0.855079410000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 7 coordinates: [ 0.748154940000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.250000000000000, 0.855079410000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 8 - symbol: Mg # 9 coordinates: [ 0.248154940000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 9 - symbol: Mg # 10 coordinates: [ 0.205853880000000, 0.250000000000000, 0.975002190000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.750000000000000, 0.066914390000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 11 - symbol: Mg # 12 coordinates: [ 0.294146120000000, 0.250000000000000, 0.524997810000000 ] mass: 24.305000 reduced_to: 12 - symbol: Mg # 13 coordinates: [ 0.705853880000000, 0.250000000000000, 0.524997810000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.250000000000000, 0.066914390000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 14 - symbol: Mg # 15 coordinates: [ 0.251845060000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 15 - symbol: Mg # 16 coordinates: [ 0.750000000000000, 0.644920590000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 16 - symbol: Mg # 17 coordinates: [ 0.750000000000000, 0.144920590000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.251845060000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 2 - symbol: Mg # 19 coordinates: [ 0.250000000000000, 0.933085610000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 3 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.933085610000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 21 coordinates: [ 0.294146120000000, 0.750000000000000, 0.475002190000000 ] mass: 24.305000 reduced_to: 5 - symbol: Mg # 22 coordinates: [ 0.250000000000000, 0.355079410000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 6 - symbol: Mg # 23 coordinates: [ 0.248154940000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.355079410000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 8 - 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