# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c3754677-4a88-4ee4-8075-42b4386d82f0/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 Ho2CdSe4 / Fd-3m (227) / materials id 4284](https://mdr.nims.go.jp/datasets/974b068a-fe6a-478e-a4e1-9c48a82029e2) ## 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, 5.785495915000000, 5.785495915000000 ] # a - [ 5.785495915000000, 0.000000000000000, 5.785495915000000 ] # b - [ 5.785495915000000, 5.785495915000000, 0.000000000000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.854812070000000, 0.381729310000000, 0.381729310000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.868270690000000, 0.868270690000000, 0.868270690000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.868270690000000, 0.868270690000000, 0.395187930000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.868270690000000, 0.395187930000000, 0.868270690000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.381729310000000, 0.381729310000000, 0.854812070000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.381729310000000, 0.854812070000000, 0.381729310000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.395187930000000, 0.868270690000000, 0.868270690000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.381729310000000, 0.381729310000000, 0.381729310000000 ] mass: 78.960000 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 - symbol: Ho # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 12 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 164.930320 - symbol: Ho # 14 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ -0.086423014957742, 0.086423014957742, 0.086423014957742 ] # a* - [ 0.086423014957742, -0.086423014957742, 0.086423014957742 ] # b* - [ 0.086423014957742, 0.086423014957742, -0.086423014957742 ] # c*unit_cell: lattice: - [ 11.570991830000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.570991830000001, 0.000000000000000 ] # b - 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symbol: Se # 9 coordinates: [ 0.381729310000000, 0.118270690000000, 0.118270690000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.868270690000000, 0.868270690000000, 0.868270690000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 11 coordinates: [ 0.631729310000000, 0.631729310000000, 0.868270690000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 12 coordinates: [ 0.631729310000000, 0.868270690000000, 0.631729310000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 13 coordinates: [ 0.618270690000000, 0.118270690000000, 0.881729310000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 14 coordinates: [ 0.618270690000000, 0.881729310000000, 0.118270690000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 15 coordinates: [ 0.868270690000000, 0.631729310000000, 0.631729310000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 16 coordinates: [ 0.381729310000000, 0.881729310000000, 0.881729310000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 17 coordinates: [ 0.881729310000000, 0.618270690000000, 0.118270690000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Ho # 45 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 46 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 42 - symbol: Ho # 47 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 48 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 44 - symbol: Ho # 49 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 50 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 42 - symbol: Ho # 51 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 52 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 44 - symbol: Ho # 53 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 41 - 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