# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97debbce-0636-4362-a88c-0390868122bc/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 ZnIn2O4 / Fd-3m (227) / materials id 756297](https://mdr.nims.go.jp/datasets/c0449541-9c69-4865-92bd-1f4235f1704a) ## 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, 4.466741845000000, 4.466741845000000 ] # a - [ 4.466741845000000, 0.000000000000000, 4.466741845000000 ] # b - [ 4.466741845000000, 4.466741845000000, 0.000000000000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 - symbol: In # 3 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: In # 4 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: In # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 114.818000 - symbol: O # 7 coordinates: [ 0.369298020000000, 0.892105940000000, 0.369298020000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.369298020000000, 0.369298020000000, 0.892105940000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.892105940000000, 0.369298020000000, 0.369298020000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.369298020000000, 0.369298020000000, 0.369298020000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.880701980000000, 0.880701980000000, 0.880701980000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.357894060000000, 0.880701980000000, 0.880701980000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.880701980000000, 0.357894060000000, 0.880701980000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.880701980000000, 0.880701980000000, 0.357894060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.111938414475350, 0.111938414475350, 0.111938414475350 ] # a* - [ 0.111938414475350, -0.111938414475350, 0.111938414475350 ] # b* - [ 0.111938414475350, 0.111938414475350, -0.111938414475350 ] # c*unit_cell: lattice: - [ 8.933483689999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.933483689999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.933483689999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: In # 9 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 12 - symbol: In # 13 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 15 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 16 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 12 - symbol: In # 17 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 9 - 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