# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/353fa342-2ecb-450f-92d1-cae0c81ce16e/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 CsAuBr3 / I4/mmm (139) / materials id 569548](https://mdr.nims.go.jp/datasets/b96de10b-7b82-40ab-91ef-aa2fb12ddf5c) ## 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: - [ -3.812714815000000, 3.812714815000000, 5.640030015000000 ] # a - [ 3.812714815000000, -3.812714815000000, 5.640030015000000 ] # b - [ 3.812714815000000, 3.812714815000000, -5.640030015000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Au # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Br # 5 coordinates: [ 0.283710650000000, 0.283710650000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.230587390000000, 0.769412610000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.716289350000000, 0.716289350000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.230587390000000, 0.230587390000000, 0.461174780000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.769412610000000, 0.230587390000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.769412610000000, 0.769412610000000, 0.538825220000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.131140151902497, 0.088652010480480 ] # a* - [ 0.131140151902497, 0.000000000000000, 0.088652010480480 ] # b* - [ 0.131140151902497, 0.131140151902497, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.625429630000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.625429630000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.280060030000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Au # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Au # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 5 - symbol: Au # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 6 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.783710650000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.769412610000000, 0.230587390000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.716289350000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.230587390000000, 0.230587390000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.230587390000000, 0.769412610000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.769412610000000, 0.769412610000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.283710650000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.269412610000000, 0.730587390000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.216289350000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 18 coordinates: [ 0.730587390000000, 0.730587390000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 19 coordinates: [ 0.730587390000000, 0.269412610000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.269412610000000, 0.269412610000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14supercell: lattice: - [ 15.250859260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.250859260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.280060030000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 5 - symbol: Au # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Br # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.783710650000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.783710650000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.783710650000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.783710650000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.384706305000000, 0.115293695000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.884706305000000, 0.115293695000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.384706305000000, 0.615293695000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.884706305000000, 0.615293695000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.716289350000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.716289350000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.716289350000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.716289350000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.115293695000000, 0.115293695000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.615293695000000, 0.115293695000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.115293695000000, 0.615293695000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.615293695000000, 0.615293695000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.115293695000000, 0.384706305000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.615293695000000, 0.384706305000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.115293695000000, 0.884706305000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.615293695000000, 0.884706305000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.384706305000000, 0.384706305000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.884706305000000, 0.384706305000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.384706305000000, 0.884706305000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.884706305000000, 0.884706305000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.283710650000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.283710650000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.283710650000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.283710650000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 61 coordinates: [ 0.134706305000000, 0.365293695000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 62 coordinates: [ 0.634706305000000, 0.365293695000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 63 coordinates: [ 0.134706305000000, 0.865293695000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 64 coordinates: [ 0.634706305000000, 0.865293695000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.216289350000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.216289350000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.216289350000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.216289350000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 69 coordinates: [ 0.365293695000000, 0.365293695000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 70 coordinates: [ 0.865293695000000, 0.365293695000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 71 coordinates: [ 0.365293695000000, 0.865293695000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 72 coordinates: [ 0.865293695000000, 0.865293695000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 73 coordinates: [ 0.365293695000000, 0.134706305000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 74 coordinates: [ 0.865293695000000, 0.134706305000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 75 coordinates: [ 0.365293695000000, 0.634706305000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 76 coordinates: [ 0.865293695000000, 0.634706305000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 77 coordinates: [ 0.134706305000000, 0.134706305000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 78 coordinates: [ 0.634706305000000, 0.134706305000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 79 coordinates: [ 0.134706305000000, 0.634706305000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 80 coordinates: [ 0.634706305000000, 0.634706305000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 53born_effective_charge:- # 1 (Cs) - [ 1.364486730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.364486730000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.422280880000000 ]- # 2 (Cs) - [ 1.364486730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.364486730000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.422280880000000 ]- # 3 (Au) - [ 2.699342190000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.699342190000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.366771310000000 ]- # 4 (Au) - [ -2.266875010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.266875010000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.860416410000000 ]- # 5 (Br) - [ -1.377657280000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.377657280000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.470540410000000 ]- # 6 (Br) - [ -0.101531520000000, 0.292135540000000, -0.000000000000000 ] - [ 0.292135540000000, -0.101531520000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.532667160000000 ]- # 7 (Br) - [ -1.377657280000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.377657280000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.470540410000000 ]- # 8 (Br) - [ -0.101531520000000, -0.292135540000000, -0.000000000000000 ] - [ -0.292135540000000, -0.101531520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.532667160000000 ]- # 9 (Br) - [ -0.101531520000000, 0.292135540000000, -0.000000000000000 ] - [ 0.292135540000000, -0.101531520000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.532667160000000 ]- # 10 (Br) - [ -0.101531520000000, -0.292135540000000, -0.000000000000000 ] - [ -0.292135540000000, -0.101531520000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.532667160000000 ]dielectric_constant: - [ 18.453355760000001, 0.000000000000000, 0.000000000000000 ] - 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