# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f2e28b41-f5ed-4feb-9c44-fcc540687609/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 Ba2AsAu / Fm-3m (225) / materials id 861937](https://mdr.nims.go.jp/datasets/0d1bd2c4-5101-4dcb-8e7b-d8d4f8ff0c9d) ## 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: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 3.941106805000000, 3.941106805000000 ] # a - [ 3.941106805000000, 0.000000000000000, 3.941106805000000 ] # b - [ 3.941106805000000, 3.941106805000000, 0.000000000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: As # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 - symbol: Au # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.126867914202594, 0.126867914202594, 0.126867914202594 ] # a* - [ 0.126867914202594, -0.126867914202594, 0.126867914202594 ] # b* - [ 0.126867914202594, 0.126867914202594, -0.126867914202594 ] # c*unit_cell: lattice: - [ 7.882213610000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.882213610000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.882213610000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: As # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 74.921600 reduced_to: 9 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 13supercell: lattice: - [ 15.764427220000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Au # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - 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