# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b5d0230f-f5ad-497c-9411-831509afb45f/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 Al2CdO4 / Fd-3m (227) / materials id 36866](https://mdr.nims.go.jp/datasets/2e4536ae-c4cc-4d4b-b0b3-44aede012022) ## 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: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"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, 4.196768290000000, 4.196768290000000 ] # a - [ 4.196768290000000, 0.000000000000000, 4.196768290000000 ] # b - [ 4.196768290000000, 4.196768290000000, 0.000000000000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 - symbol: O # 7 coordinates: [ 0.814420910000000, 0.395193030000000, 0.395193030000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.395193030000000, 0.395193030000000, 0.395193030000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.395193030000000, 0.814420910000000, 0.395193030000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.395193030000000, 0.395193030000000, 0.814420910000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.854806970000000, 0.854806970000000, 0.435579090000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.854806970000000, 0.435579090000000, 0.854806970000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.854806970000000, 0.854806970000000, 0.854806970000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.435579090000000, 0.854806970000000, 0.854806970000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.119139291342673, 0.119139291342673, 0.119139291342673 ] # a* - [ 0.119139291342673, -0.119139291342673, 0.119139291342673 ] # b* - [ 0.119139291342673, 0.119139291342673, -0.119139291342673 ] # c*unit_cell: lattice: - [ 8.393536579999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.393536579999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.393536579999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 7 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 8 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 4 - 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