# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f1d8130-8870-4196-b8d9-1f1c5c55090d/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 RbAuO / I4/mmm (139) / materials id 10547](https://mdr.nims.go.jp/datasets/26e8822a-b39f-41ac-bac0-d1e4ca908e0c) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"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, 2 ]primitive_cell: lattice: - [ -4.958478245000000, 4.958478245000000, 2.926026880000000 ] # a - [ 4.958478245000000, -4.958478245000000, 2.926026880000000 ] # b - [ 4.958478245000000, 4.958478245000000, -2.926026880000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.711853750000000, 0.711853750000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.711853750000000, 0.000000000000000, 0.711853750000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.288146250000000, 0.000000000000000, 0.288146250000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.288146250000000, 0.288146250000000 ] mass: 15.999400 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.195495650000000, 0.695495650000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.195495650000000, 0.500000000000000, 0.695495650000000 ] mass: 85.467800 - symbol: Rb # 7 coordinates: [ 0.804504350000000, 0.500000000000000, 0.304504350000000 ] mass: 85.467800 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.804504350000000, 0.304504350000000 ] mass: 85.467800 - symbol: Au # 9 coordinates: [ 0.851343610000000, 0.851343610000000, 0.702687220000000 ] mass: 196.966569 - symbol: Au # 10 coordinates: [ 0.851343610000000, 0.148656390000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 11 coordinates: [ 0.148656390000000, 0.851343610000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.148656390000000, 0.148656390000000, 0.297312780000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.100837389072784, 0.170880180020766 ] # a* - [ 0.100837389072784, 0.000000000000000, 0.170880180020766 ] # b* - [ 0.100837389072784, 0.100837389072784, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.916956490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.916956490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.852053760000000 ] # c points: - symbol: O # 1 coordinates: [ 0.211853750000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.711853750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.288146250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.788146250000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.711853750000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.500000000000000, 0.211853750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 7 coordinates: [ 0.500000000000000, 0.788146250000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 8 coordinates: [ 0.288146250000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Rb # 9 coordinates: [ 0.195495650000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.695495650000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 11 coordinates: [ 0.000000000000000, 0.304504350000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 12 coordinates: [ 0.804504350000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.695495650000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 9 - symbol: Rb # 14 coordinates: [ 0.500000000000000, 0.195495650000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 10 - symbol: Rb # 15 coordinates: [ 0.500000000000000, 0.804504350000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 11 - symbol: Rb # 16 coordinates: [ 0.304504350000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 12 - symbol: Au # 17 coordinates: [ 0.351343610000000, 0.351343610000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.648656390000000, 0.351343610000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.851343610000000, 0.148656390000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 19 - symbol: Au # 20 coordinates: [ 0.148656390000000, 0.148656390000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 20 - symbol: Au # 21 coordinates: [ 0.851343610000000, 0.851343610000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 22 coordinates: [ 0.148656390000000, 0.851343610000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 18 - symbol: Au # 23 coordinates: [ 0.351343610000000, 0.648656390000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 19 - symbol: Au # 24 coordinates: [ 0.648656390000000, 0.648656390000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 20supercell: lattice: - [ 9.916956490000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.916956490000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.704107520000001 ] # c points: - symbol: O # 1 coordinates: [ 0.211853750000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.211853750000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.711853750000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.711853750000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.288146250000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.288146250000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.788146250000000, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.788146250000000, 0.500000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 9 coordinates: [ 0.711853750000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.711853750000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.211853750000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 3 - 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symbol: Au # 48 coordinates: [ 0.648656390000000, 0.648656390000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 39born_effective_charge:- # 1 (O) - [ -1.866645110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.860467420000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.742101510000000 ]- # 2 (O) - [ -1.860467420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.866645110000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742101510000000 ]- # 3 (O) - [ -1.860467420000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.866645110000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.742101510000000 ]- # 4 (O) - [ -1.866645110000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.860467420000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.742101510000000 ]- # 5 (Rb) - [ 1.017535240000000, 0.000000000000000, 0.000000000000000 ] - 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