# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f75195a-c901-4a6f-9fe4-3831e043b9ae/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 LiAuS / Fddd (70) / materials id 29829](https://mdr.nims.go.jp/datasets/2a7e0e05-d917-4fef-a4c3-fa00893e5aea) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 4.490175595000000, 5.601042345000000 ] # a - [ 4.404277875000000, 0.000000000000000, 5.601042345000000 ] # b - [ 4.404277875000000, 4.490175595000000, 0.000000000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.151182980000000, 0.151182980000000, 0.848817020000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.848817020000000, 0.848817020000000, 0.151182980000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.098817020000000, 0.098817020000000, 0.401182980000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.401182980000000, 0.401182980000000, 0.098817020000000 ] mass: 6.941000 - symbol: S # 5 coordinates: [ 0.039023720000000, 0.460976280000000, 0.460976280000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.789023720000000, 0.210976280000000, 0.210976280000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.460976280000000, 0.039023720000000, 0.039023720000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.210976280000000, 0.789023720000000, 0.789023720000000 ] mass: 32.065000 - symbol: Au # 9 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 196.966569 - symbol: Au # 10 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 196.966569 - symbol: Au # 11 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.113525988638943, 0.111354219767434, 0.089269098357442 ] # a* - [ 0.113525988638943, -0.111354219767434, 0.089269098357442 ] # b* - [ 0.113525988638943, 0.111354219767434, -0.089269098357442 ] # c*unit_cell: lattice: - [ 8.808555750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.980351190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.202084690000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.651182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.848817020000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.098817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.901182980000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.151182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.348817020000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.598817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.401182980000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.151182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.348817020000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 11 coordinates: [ 0.750000000000000, 0.250000000000000, 0.598817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.401182980000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.651182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.848817020000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 15 coordinates: [ 0.750000000000000, 0.750000000000000, 0.098817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 16 coordinates: [ 0.250000000000000, 0.750000000000000, 0.901182980000000 ] mass: 6.941000 reduced_to: 4 - symbol: S # 17 coordinates: [ 0.960976280000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.710976280000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.539023720000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.289023720000000, 0.500000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.960976280000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 22 coordinates: [ 0.710976280000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 23 coordinates: [ 0.539023720000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.289023720000000, 0.000000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 25 coordinates: [ 0.460976280000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.210976280000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.039023720000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.789023720000000, 0.500000000000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 29 coordinates: [ 0.460976280000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 30 coordinates: [ 0.210976280000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 31 coordinates: [ 0.039023720000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 32 coordinates: [ 0.789023720000000, 0.000000000000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 20 - symbol: Au # 33 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 34 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 34 - symbol: Au # 35 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 35 - symbol: Au # 36 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 36 - symbol: Au # 37 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 38 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 34 - symbol: Au # 39 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 35 - symbol: Au # 40 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 36 - symbol: Au # 41 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 42 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 34 - symbol: Au # 43 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 35 - symbol: Au # 44 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 36 - symbol: Au # 45 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 33 - symbol: Au # 46 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 34 - symbol: Au # 47 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 35 - symbol: Au # 48 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 36supercell: lattice: - [ 17.617111500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.980351190000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.202084690000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.651182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.651182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.848817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.848817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.125000000000000, 0.250000000000000, 0.098817020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.625000000000000, 0.250000000000000, 0.098817020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.375000000000000, 0.250000000000000, 0.901182980000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.875000000000000, 0.250000000000000, 0.901182980000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.151182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.151182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.348817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.348817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 13 coordinates: [ 0.125000000000000, 0.750000000000000, 0.598817020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.625000000000000, 0.750000000000000, 0.598817020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.375000000000000, 0.750000000000000, 0.401182980000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.875000000000000, 0.750000000000000, 0.401182980000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.151182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.151182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.348817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.348817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 21 coordinates: [ 0.375000000000000, 0.250000000000000, 0.598817020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 22 coordinates: [ 0.875000000000000, 0.250000000000000, 0.598817020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 23 coordinates: [ 0.125000000000000, 0.250000000000000, 0.401182980000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 24 coordinates: [ 0.625000000000000, 0.250000000000000, 0.401182980000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.651182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.651182980000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.848817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.848817020000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 29 coordinates: [ 0.375000000000000, 0.750000000000000, 0.098817020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.875000000000000, 0.750000000000000, 0.098817020000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.125000000000000, 0.750000000000000, 0.901182980000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 32 coordinates: [ 0.625000000000000, 0.750000000000000, 0.901182980000000 ] mass: 6.941000 reduced_to: 7 - 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symbol: Au # 69 coordinates: [ 0.187500000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 70 coordinates: [ 0.687500000000000, 0.375000000000000, 0.625000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 71 coordinates: [ 0.187500000000000, 0.125000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 71 - symbol: Au # 72 coordinates: [ 0.687500000000000, 0.125000000000000, 0.875000000000000 ] mass: 196.966569 reduced_to: 71 - symbol: Au # 73 coordinates: [ 0.062500000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 74 coordinates: [ 0.562500000000000, 0.625000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 75 coordinates: [ 0.062500000000000, 0.875000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 76 coordinates: [ 0.562500000000000, 0.875000000000000, 0.375000000000000 ] mass: 196.966569 reduced_to: 67 - symbol: Au # 77 coordinates: [ 0.187500000000000, 0.875000000000000, 0.125000000000000 ] mass: 196.966569 reduced_to: 69 - 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