# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7d1b6ca-19b7-45fd-8ec6-98f31e4a63eb/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 ZrInAu / F-43m (216) / materials id 961693](https://mdr.nims.go.jp/datasets/6f06c80d-a396-43fc-b982-035ba1b85203) ## 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: "F-43m" number: 216 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, 3.203650335000000, 3.203650335000000 ] # a - [ 3.203650335000000, 0.000000000000000, 3.203650335000000 ] # b - [ 3.203650335000000, 3.203650335000000, 0.000000000000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 - symbol: In # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: Au # 3 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ -0.156071964077191, 0.156071964077191, 0.156071964077191 ] # a* - [ 0.156071964077191, -0.156071964077191, 0.156071964077191 ] # b* - [ 0.156071964077191, 0.156071964077191, -0.156071964077191 ] # c*unit_cell: lattice: - [ 6.407300670000000, -0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 6.407300670000000, 0.000000000000000 ] # b - [ -0.000000000000000, -0.000000000000000, 6.407300670000000 ] # c points: - symbol: Zr # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: Au # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 12 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 9supercell: lattice: - [ 12.814601339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.814601339999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.814601339999999 ] # c points: - symbol: Zr # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - symbol: Zr # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 1 - 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