# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/57df14e0-128f-4637-a708-732d32fc6aa7/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 Tb2Pb2O7 / Fd-3m (227) / materials id 769211](https://mdr.nims.go.jp/datasets/633c9b11-2db7-44ae-aea5-50b2ed84e6e1) ## 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, 5.328976150000000, 5.328976150000000 ] # a - [ 5.328976150000000, 0.000000000000000, 5.328976150000000 ] # b - [ 5.328976150000000, 5.328976150000000, 0.000000000000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Pb # 5 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 207.200000 - symbol: O # 9 coordinates: [ 0.525652870000000, 0.974347130000000, 0.974347130000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.275652870000000, 0.724347130000000, 0.724347130000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.974347130000000, 0.974347130000000, 0.525652870000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.525652870000000, 0.974347130000000, 0.525652870000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.525652870000000, 0.525652870000000, 0.974347130000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.974347130000000, 0.525652870000000, 0.974347130000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.724347130000000, 0.724347130000000, 0.275652870000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.275652870000000, 0.724347130000000, 0.275652870000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.724347130000000, 0.275652870000000, 0.724347130000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.275652870000000, 0.275652870000000, 0.724347130000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.974347130000000, 0.525652870000000, 0.525652870000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.724347130000000, 0.275652870000000, 0.275652870000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.093826653737229, 0.093826653737229, 0.093826653737229 ] # a* - [ 0.093826653737229, -0.093826653737229, 0.093826653737229 ] # b* - [ 0.093826653737229, 0.093826653737229, -0.093826653737229 ] # c*unit_cell: lattice: - [ 10.657952300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.657952300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.657952300000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 11 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 15 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Pb # 17 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 21 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 22 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 23 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 24 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 25 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 26 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 27 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 28 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: Pb # 29 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 30 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 31 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 32 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 207.200000 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.474347130000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.224347130000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.750000000000000, 0.750000000000000, 0.974347130000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.025652870000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 47 coordinates: [ 0.474347130000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 48 coordinates: [ 0.224347130000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 49 coordinates: [ 0.750000000000000, 0.250000000000000, 0.474347130000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 50 coordinates: [ 0.750000000000000, 0.525652870000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 51 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 52 coordinates: [ 0.750000000000000, 0.250000000000000, 0.025652870000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.474347130000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.724347130000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 55 coordinates: [ 0.000000000000000, 0.275652870000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 41 - 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symbol: O # 83 coordinates: [ 0.500000000000000, 0.275652870000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 84 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.224347130000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 86 coordinates: [ 0.000000000000000, 0.500000000000000, 0.775652870000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 87 coordinates: [ 0.525652870000000, 0.250000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 88 coordinates: [ 0.275652870000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 46supercell: lattice: - [ 10.657952300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.657952300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.657952300000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 11 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 15 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Pb # 17 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 207.200000 reduced_to: 18 - symbol: Pb # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 207.200000 reduced_to: 19 - 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