# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/146b6a8b-a88e-4801-8206-af693c756094/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 Cs2AgAuCl6 / I4/mmm (139) / materials id 567776](https://mdr.nims.go.jp/datasets/f7d1ab26-fdb5-415c-8177-ab2cc33d87e2) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.591314995000000, 3.591314995000000, 5.497455115000000 ] # a - [ 3.591314995000000, -3.591314995000000, 5.497455115000000 ] # b - [ 3.591314995000000, 3.591314995000000, -5.497455115000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Ag # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 - symbol: Au # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Cl # 5 coordinates: [ 0.284658110000000, 0.284658110000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.770562560000000, 0.229437440000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.229437440000000, 0.770562560000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.770562560000000, 0.770562560000000, 0.541125120000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.715341890000000, 0.715341890000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.229437440000000, 0.229437440000000, 0.458874880000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.139224768837076, 0.090951174596357 ] # a* - [ 0.139224768837076, 0.000000000000000, 0.090951174596357 ] # b* - [ 0.139224768837076, 0.139224768837076, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.182629990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.182629990000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.994910230000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Ag # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 7 - symbol: Au # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284658110000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.229437440000000, 0.770562560000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.770562560000000, 0.229437440000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.770562560000000, 0.770562560000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.215341890000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.229437440000000, 0.229437440000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.784658110000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.729437440000000, 0.270562560000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 17 coordinates: [ 0.270562560000000, 0.729437440000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 18 coordinates: [ 0.270562560000000, 0.270562560000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.715341890000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 20 coordinates: [ 0.729437440000000, 0.729437440000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 14supercell: lattice: - [ 14.365259979999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.365259979999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.994910230000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Ag # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Au # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Au # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284658110000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.284658110000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.284658110000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.284658110000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.114718720000000, 0.385281280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.614718720000000, 0.385281280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.114718720000000, 0.885281280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.614718720000000, 0.885281280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.385281280000000, 0.114718720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.885281280000000, 0.114718720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.385281280000000, 0.614718720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.885281280000000, 0.614718720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.385281280000000, 0.385281280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.885281280000000, 0.385281280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.385281280000000, 0.885281280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.885281280000000, 0.885281280000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.215341890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.215341890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.215341890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.215341890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.114718720000000, 0.114718720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.614718720000000, 0.114718720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.114718720000000, 0.614718720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.614718720000000, 0.614718720000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.784658110000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.784658110000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.784658110000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.784658110000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 61 coordinates: [ 0.364718720000000, 0.135281280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 62 coordinates: [ 0.864718720000000, 0.135281280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 63 coordinates: [ 0.364718720000000, 0.635281280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 64 coordinates: [ 0.864718720000000, 0.635281280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 65 coordinates: [ 0.135281280000000, 0.364718720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 66 coordinates: [ 0.635281280000000, 0.364718720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 67 coordinates: [ 0.135281280000000, 0.864718720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 68 coordinates: [ 0.635281280000000, 0.864718720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 69 coordinates: [ 0.135281280000000, 0.135281280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 70 coordinates: [ 0.635281280000000, 0.135281280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 71 coordinates: [ 0.135281280000000, 0.635281280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 72 coordinates: [ 0.635281280000000, 0.635281280000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.715341890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.715341890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.715341890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.715341890000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 77 coordinates: [ 0.364718720000000, 0.364718720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 78 coordinates: [ 0.864718720000000, 0.364718720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 79 coordinates: [ 0.364718720000000, 0.864718720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 80 coordinates: [ 0.864718720000000, 0.864718720000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 53born_effective_charge:- # 1 (Cs) - 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