# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4b705e5f-5863-42bb-bdb9-eefe6a77efd5/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 RbCu2Br3 / Cmcm (63) / materials id 567644](https://mdr.nims.go.jp/datasets/71ec59d2-e627-4a9f-b8c1-d7f0a64faddc) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.023655530000000, -6.253853125000000, 0.000000000000000 ] # a - [ 5.023655530000000, 6.253853125000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.149664220000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.801296060000000, 0.198703940000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.198703940000000, 0.801296060000000, 0.250000000000000 ] mass: 85.467800 - symbol: Cu # 3 coordinates: [ 0.671448780000000, 0.671448780000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.671448780000000, 0.671448780000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.328551220000000, 0.328551220000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.328551220000000, 0.328551220000000, 0.000000000000000 ] mass: 63.546000 - symbol: Br # 7 coordinates: [ 0.919852250000000, 0.658213050000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.391464700000000, 0.608535300000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.080147750000000, 0.341786950000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.341786950000000, 0.080147750000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.608535300000000, 0.391464700000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.658213050000000, 0.919852250000000, 0.250000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.099529117196457, -0.079950710387046, 0.000000000000000 ] # a* - [ 0.099529117196457, 0.079950710387046, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.194187418301227 ] # c*unit_cell: lattice: - [ 10.047311060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.507706250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.149664220000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.198703940000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.000000000000000, 0.801296060000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.698703940000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.301296060000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.671448780000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.671448780000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.328551220000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.328551220000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.171448780000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 10 coordinates: [ 0.171448780000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 11 coordinates: [ 0.828551220000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.828551220000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Br # 13 coordinates: [ 0.789032650000000, 0.869180400000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.608535300000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.210967350000000, 0.130819600000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.210967350000000, 0.869180400000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.000000000000000, 0.391464700000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.789032650000000, 0.130819600000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.289032650000000, 0.369180400000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.500000000000000, 0.108535300000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 21 coordinates: [ 0.710967350000000, 0.630819600000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 22 coordinates: [ 0.710967350000000, 0.369180400000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 23 coordinates: [ 0.500000000000000, 0.891464700000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.289032650000000, 0.630819600000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 18supercell: lattice: - [ 20.094622120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.507706250000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.448992660000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.198703940000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.198703940000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.198703940000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.198703940000000, 0.583333333333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.198703940000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.198703940000000, 0.916666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.801296060000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.500000000000000, 0.801296060000000, 0.083333333333333 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.000000000000000, 0.801296060000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 10 coordinates: [ 0.500000000000000, 0.801296060000000, 0.416666666666667 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 11 coordinates: [ 0.000000000000000, 0.801296060000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 7 - 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symbol: Cu # 30 coordinates: [ 0.835724390000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.335724390000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 32 coordinates: [ 0.835724390000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 33 coordinates: [ 0.335724390000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 34 coordinates: [ 0.835724390000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 35 coordinates: [ 0.335724390000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 36 coordinates: [ 0.835724390000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 37 coordinates: [ 0.164275610000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.664275610000000, 0.000000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.164275610000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.664275610000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.164275610000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.664275610000000, 0.000000000000000, 0.833333333333333 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.164275610000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 44 coordinates: [ 0.664275610000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 45 coordinates: [ 0.164275610000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 46 coordinates: [ 0.664275610000000, 0.000000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 47 coordinates: [ 0.164275610000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 48 coordinates: [ 0.664275610000000, 0.000000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 43 - symbol: Cu # 49 coordinates: [ 0.085724390000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 50 coordinates: [ 0.585724390000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 51 coordinates: [ 0.085724390000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 52 coordinates: [ 0.585724390000000, 0.500000000000000, 0.333333333333333 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 53 coordinates: [ 0.085724390000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 54 coordinates: [ 0.585724390000000, 0.500000000000000, 0.666666666666667 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 55 coordinates: [ 0.085724390000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 31 - symbol: Cu # 56 coordinates: [ 0.585724390000000, 0.500000000000000, 0.166666666666667 ] mass: 63.546000 reduced_to: 31 - 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symbol: Br # 93 coordinates: [ 0.105483675000000, 0.869180400000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 94 coordinates: [ 0.605483675000000, 0.869180400000000, 0.583333333333333 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 95 coordinates: [ 0.105483675000000, 0.869180400000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 96 coordinates: [ 0.605483675000000, 0.869180400000000, 0.916666666666667 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 97 coordinates: [ 0.000000000000000, 0.391464700000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.500000000000000, 0.391464700000000, 0.083333333333333 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.000000000000000, 0.391464700000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.500000000000000, 0.391464700000000, 0.416666666666667 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.000000000000000, 0.391464700000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 97 - 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