# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8024fc46-f623-47b1-b307-f8f542fe5c4e/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 PdSeO3 / C2/m (12) / materials id 546684](https://mdr.nims.go.jp/datasets/0b007c81-7cae-4031-881d-40efa63016a6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Pd # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.140908037846764, -0.143372970129073, 0.078636543835646 ] # a* - [ 0.140908037846764, 0.143372970129073, 0.078636543835646 ] # b* - [ -0.001265896215661, 0.000000000000000, 0.162901432505750 ] # c*unit_cell: lattice: - [ 7.066183140000000, 0.000000000000000, 0.054910840000000 ] # a - [ 0.000000000000000, 6.974815400000000, 0.000000000000000 ] # b - [ -3.411021080000000, 0.000000000000000, 6.112174620000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.833898200000000, 0.500000000000000, 0.145899680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.166101800000000, 0.500000000000000, 0.854100320000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333898200000000, 0.000000000000000, 0.145899680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.666101800000000, 0.000000000000000, 0.854100320000000 ] mass: 78.960000 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.261095180000000, 0.301622760000000, 0.785324860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.261095180000000, 0.698377240000000, 0.785324860000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.888150100000000, 0.500000000000000, 0.634102120000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.738904820000000, 0.698377240000000, 0.214675140000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.111849900000000, 0.500000000000000, 0.365897880000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.738904820000000, 0.301622760000000, 0.214675140000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.761095180000000, 0.801622760000000, 0.785324860000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.761095180000000, 0.198377240000000, 0.785324860000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 13 coordinates: [ 0.388150100000000, 0.000000000000000, 0.634102120000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 14 coordinates: [ 0.238904820000000, 0.198377240000000, 0.214675140000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 15 coordinates: [ 0.611849900000000, 0.000000000000000, 0.365897880000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 16 coordinates: [ 0.238904820000000, 0.801622760000000, 0.214675140000000 ] mass: 15.999400 reduced_to: 10 - symbol: Pd # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 18 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18 - symbol: Pd # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 17 - symbol: Pd # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 18supercell: lattice: - [ 14.132366279999999, 0.000000000000000, 0.109821680000000 ] # a - [ 0.000000000000000, 13.949630800000000, 0.000000000000000 ] # b - [ -3.411021080000000, 0.000000000000000, 6.112174620000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.416949100000000, 0.250000000000000, 0.145899680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.916949100000000, 0.250000000000000, 0.145899680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.416949100000000, 0.750000000000000, 0.145899680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.916949100000000, 0.750000000000000, 0.145899680000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.083050900000000, 0.250000000000000, 0.854100320000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.583050900000000, 0.250000000000000, 0.854100320000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.083050900000000, 0.750000000000000, 0.854100320000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.583050900000000, 0.750000000000000, 0.854100320000000 ] mass: 78.960000 reduced_to: 5 - 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symbol: O # 63 coordinates: [ 0.119452410000000, 0.900811380000000, 0.214675140000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 64 coordinates: [ 0.619452410000000, 0.900811380000000, 0.214675140000000 ] mass: 15.999400 reduced_to: 37 - symbol: Pd # 65 coordinates: [ 0.375000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 66 coordinates: [ 0.875000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 67 coordinates: [ 0.375000000000000, 0.625000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 68 coordinates: [ 0.875000000000000, 0.625000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 65 - symbol: Pd # 69 coordinates: [ 0.125000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 70 coordinates: [ 0.625000000000000, 0.125000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - symbol: Pd # 71 coordinates: [ 0.125000000000000, 0.625000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 69 - 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