# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3a255e7-4bef-4878-b173-9be882105423/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 Tb2CaO4 / Fd-3m (227) / materials id 755044](https://mdr.nims.go.jp/datasets/2413bcfd-411d-40a2-9c98-4da5a7256c85) ## 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, 4.795492645000000, 4.795492645000000 ] # a - [ 4.795492645000000, 0.000000000000000, 4.795492645000000 ] # b - [ 4.795492645000000, 4.795492645000000, 0.000000000000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 - symbol: Ca # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: O # 7 coordinates: [ 0.337562850000000, 0.887479050000000, 0.887479050000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.362520950000000, 0.362520950000000, 0.912437150000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.887479050000000, 0.337562850000000, 0.887479050000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.887479050000000, 0.887479050000000, 0.887479050000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.912437150000000, 0.362520950000000, 0.362520950000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.887479050000000, 0.887479050000000, 0.337562850000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.362520950000000, 0.912437150000000, 0.362520950000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.362520950000000, 0.362520950000000, 0.362520950000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.104264574468970, 0.104264574468970, 0.104264574468970 ] # a* - [ 0.104264574468970, -0.104264574468970, 0.104264574468970 ] # b* - [ 0.104264574468970, 0.104264574468970, -0.104264574468970 ] # c*unit_cell: lattice: - [ 9.590985290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.590985290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.590985290000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 11 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 13 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 15 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.387479050000000, 0.112520950000000, 0.612520950000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.137479050000000, 0.137479050000000, 0.362520950000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.612520950000000, 0.887479050000000, 0.612520950000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.387479050000000, 0.887479050000000, 0.387479050000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.362520950000000, 0.137479050000000, 0.137479050000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.612520950000000, 0.112520950000000, 0.387479050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.137479050000000, 0.862520950000000, 0.637479050000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.362520950000000, 0.862520950000000, 0.862520950000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.387479050000000, 0.612520950000000, 0.112520950000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.137479050000000, 0.637479050000000, 0.862520950000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.612520950000000, 0.387479050000000, 0.112520950000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.387479050000000, 0.387479050000000, 0.887479050000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 37 coordinates: [ 0.362520950000000, 0.637479050000000, 0.637479050000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 38 coordinates: [ 0.612520950000000, 0.612520950000000, 0.887479050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 39 coordinates: [ 0.137479050000000, 0.362520950000000, 0.137479050000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 40 coordinates: [ 0.362520950000000, 0.362520950000000, 0.362520950000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.887479050000000, 0.112520950000000, 0.112520950000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 42 coordinates: [ 0.637479050000000, 0.137479050000000, 0.862520950000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 43 coordinates: [ 0.112520950000000, 0.887479050000000, 0.112520950000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 44 coordinates: [ 0.887479050000000, 0.887479050000000, 0.887479050000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 45 coordinates: [ 0.862520950000000, 0.137479050000000, 0.637479050000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 46 coordinates: [ 0.112520950000000, 0.112520950000000, 0.887479050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 47 coordinates: [ 0.637479050000000, 0.862520950000000, 0.137479050000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 48 coordinates: [ 0.862520950000000, 0.862520950000000, 0.362520950000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 49 coordinates: [ 0.887479050000000, 0.612520950000000, 0.612520950000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 50 coordinates: [ 0.637479050000000, 0.637479050000000, 0.362520950000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 51 coordinates: [ 0.112520950000000, 0.387479050000000, 0.612520950000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 52 coordinates: [ 0.887479050000000, 0.387479050000000, 0.387479050000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 53 coordinates: [ 0.862520950000000, 0.637479050000000, 0.137479050000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 54 coordinates: [ 0.112520950000000, 0.612520950000000, 0.387479050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 55 coordinates: [ 0.637479050000000, 0.362520950000000, 0.637479050000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 56 coordinates: [ 0.862520950000000, 0.362520950000000, 0.862520950000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 9.590985290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.590985290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.590985290000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 9 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 11 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 13 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 14 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 15 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 16 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Ca # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 21 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: Ca # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.387479050000000, 0.112520950000000, 0.612520950000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.137479050000000, 0.137479050000000, 0.362520950000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.612520950000000, 0.887479050000000, 0.612520950000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.387479050000000, 0.887479050000000, 0.387479050000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.362520950000000, 0.137479050000000, 0.137479050000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.612520950000000, 0.112520950000000, 0.387479050000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.137479050000000, 0.862520950000000, 0.637479050000000 ] mass: 15.999400 reduced_to: 31 - 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