# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c7d0dffa-1656-4427-8a08-4c98c2483344/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 Dy3Sb4Au3 / I-43d (220) / materials id 984350](https://mdr.nims.go.jp/datasets/a3142ae3-132c-4617-972a-2cc6018196bc) ## 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: "I-43d" number: 220 Hall_symbol: "I -4bd 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.885346755000000, 4.885346755000000, 4.885346755000000 ] # a - [ 4.885346755000000, -4.885346755000000, 4.885346755000000 ] # b - [ 4.885346755000000, 4.885346755000000, -4.885346755000000 ] # c points: - symbol: Dy # 1 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 162.500000 - symbol: Dy # 2 coordinates: [ 0.375000000000000, 0.250000000000000, 0.625000000000000 ] mass: 162.500000 - symbol: Dy # 3 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 162.500000 - symbol: Dy # 4 coordinates: [ 0.250000000000000, 0.625000000000000, 0.375000000000000 ] mass: 162.500000 - symbol: Dy # 5 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 162.500000 - symbol: Dy # 6 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 162.500000 - symbol: Sb # 7 coordinates: [ 0.321545320000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.178454680000000, 0.178454680000000, 0.178454680000000 ] mass: 121.760000 - symbol: Sb # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.321545320000000 ] mass: 121.760000 - symbol: Sb # 10 coordinates: [ 0.000000000000000, 0.321545320000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 11 coordinates: [ 0.821545320000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 12 coordinates: [ 0.678454680000000, 0.678454680000000, 0.678454680000000 ] mass: 121.760000 - symbol: Sb # 13 coordinates: [ 0.000000000000000, 0.821545320000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.821545320000000 ] mass: 121.760000 - symbol: Au # 15 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375000000000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.875000000000000, 0.250000000000000, 0.125000000000000 ] mass: 196.966569 - symbol: Au # 17 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 196.966569 - symbol: Au # 18 coordinates: [ 0.250000000000000, 0.125000000000000, 0.875000000000000 ] mass: 196.966569 - symbol: Au # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 196.966569 - symbol: Au # 20 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.102346880390479, 0.102346880390479 ] # a* - [ 0.102346880390479, 0.000000000000000, 0.102346880390479 ] # b* - [ 0.102346880390479, 0.102346880390479, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.770693509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.770693509999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.770693509999999 ] # c points: - symbol: Dy # 1 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 3 - 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symbol: Sb # 13 coordinates: [ 0.589227340000000, 0.410772660000000, 0.910772660000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.089227340000000, 0.089227340000000, 0.089227340000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.910772660000000, 0.410772660000000, 0.089227340000000 ] mass: 121.760000 reduced_to: 15 - symbol: Sb # 16 coordinates: [ 0.410772660000000, 0.089227340000000, 0.910772660000000 ] mass: 121.760000 reduced_to: 16 - symbol: Sb # 17 coordinates: [ 0.839227340000000, 0.160772660000000, 0.660772660000000 ] mass: 121.760000 reduced_to: 17 - symbol: Sb # 18 coordinates: [ 0.339227340000000, 0.339227340000000, 0.339227340000000 ] mass: 121.760000 reduced_to: 18 - symbol: Sb # 19 coordinates: [ 0.160772660000000, 0.339227340000000, 0.660772660000000 ] mass: 121.760000 reduced_to: 19 - symbol: Sb # 20 coordinates: [ 0.660772660000000, 0.160772660000000, 0.339227340000000 ] mass: 121.760000 reduced_to: 20 - symbol: Sb # 21 coordinates: [ 0.089227340000000, 0.910772660000000, 0.410772660000000 ] mass: 121.760000 reduced_to: 13 - 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symbol: Au # 40 coordinates: [ 0.125000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 34supercell: lattice: - [ 9.770693509999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.770693509999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.770693509999999 ] # c points: - symbol: Dy # 1 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 2 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 3 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 4 coordinates: [ 0.875000000000000, 0.500000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 5 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 6 coordinates: [ 0.125000000000000, 0.000000000000000, 0.750000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 1 - symbol: Dy # 8 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 2 - symbol: Dy # 9 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 162.500000 reduced_to: 3 - symbol: Dy # 10 coordinates: [ 0.375000000000000, 0.000000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 4 - symbol: Dy # 11 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 162.500000 reduced_to: 5 - symbol: Dy # 12 coordinates: [ 0.625000000000000, 0.500000000000000, 0.250000000000000 ] mass: 162.500000 reduced_to: 6 - symbol: Sb # 13 coordinates: [ 0.589227340000000, 0.410772660000000, 0.910772660000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.089227340000000, 0.089227340000000, 0.089227340000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.910772660000000, 0.410772660000000, 0.089227340000000 ] mass: 121.760000 reduced_to: 15 - 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