# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9a644bcc-22be-405b-a46c-7ae851c0190d/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 Tb2Pt2O7 / Fd-3m (227) / materials id 754768](https://mdr.nims.go.jp/datasets/38d06f5c-e6dc-4249-98a6-39dab974a087) ## 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, 5.086095640000000, 5.086095640000000 ] # a - [ 5.086095640000000, 0.000000000000000, 5.086095640000000 ] # b - [ 5.086095640000000, 5.086095640000000, 0.000000000000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 - symbol: Pt # 5 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 195.084000 - symbol: Pt # 6 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 195.084000 - symbol: Pt # 7 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 195.084000 - symbol: Pt # 8 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 195.084000 - symbol: O # 9 coordinates: [ 0.034822940000000, 0.034822940000000, 0.465177060000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.215177060000000, 0.784822940000000, 0.215177060000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.784822940000000, 0.784822940000000, 0.215177060000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.034822940000000, 0.465177060000000, 0.465177060000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.465177060000000, 0.034822940000000, 0.034822940000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.465177060000000, 0.034822940000000, 0.465177060000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.784822940000000, 0.215177060000000, 0.215177060000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.784822940000000, 0.215177060000000, 0.784822940000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.215177060000000, 0.784822940000000, 0.784822940000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.465177060000000, 0.465177060000000, 0.034822940000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.034822940000000, 0.465177060000000, 0.034822940000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.215177060000000, 0.215177060000000, 0.784822940000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.098307235134886, 0.098307235134886, 0.098307235134886 ] # a* - [ 0.098307235134886, -0.098307235134886, 0.098307235134886 ] # b* - [ 0.098307235134886, 0.098307235134886, -0.098307235134886 ] # c*unit_cell: lattice: - [ 10.172191280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.172191280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.172191280000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 13 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 15 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Pt # 17 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 19 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 19 - symbol: Pt # 20 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 20 - symbol: Pt # 21 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 23 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 19 - symbol: Pt # 24 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 20 - symbol: Pt # 25 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 26 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 27 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 195.084000 reduced_to: 19 - symbol: Pt # 28 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 195.084000 reduced_to: 20 - 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symbol: Tb # 2 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - 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