# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1a07709-dae3-47c2-b74e-e7e2f72712c4/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 CuRhO2 / R-3m (166) / materials id 14116](https://mdr.nims.go.jp/datasets/94c59803-4f13-48d4-9c6f-02e482e9133d) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 16.932892910000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.225660710000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441005960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.558994040000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.774339290000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.892327370000000 ] mass: 15.999400 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 7 - symbol: Rh # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 102.905500 reduced_to: 10 - symbol: Rh # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 10 - symbol: Rh # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 102.905500 reduced_to: 10supercell: lattice: - [ 9.197915280000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.598957640000000, 7.965628290000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.932892910000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.107672630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.222222223333333, 0.111111110000000, 0.225660710000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.555555556666667, 0.111111110000000, 0.225660710000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 12 coordinates: [ 0.888888890000000, 0.111111110000000, 0.225660710000000 ] mass: 15.999400 reduced_to: 10 - 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symbol: O # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.892327370000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.892327370000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.892327370000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.892327370000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.892327370000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.892327370000000 ] mass: 15.999400 reduced_to: 10 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 55 - symbol: Rh # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 102.905500 reduced_to: 82 - symbol: Rh # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 102.905500 reduced_to: 82born_effective_charge:- # 1 (O) - [ -1.842535520000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.842535530000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.371405160000000 ]- # 2 (O) - [ -1.842535520000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.842535530000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.371405160000000 ]- # 3 (Cu) - [ 0.291377060000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.291377050000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.434557730000000 ]- # 4 (Rh) - [ 3.393693990000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.393694000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.308252580000000 ]dielectric_constant: - [ 12.495892509999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.495892509999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.816049330000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1471069000000000, 0.0014165100000000, -0.0015954400000000 ] - [ 0.0000014100000000, -0.0017646000000000, 0.0012283300000000 ] - [ 0.0000136400000000, 0.0017322700000000, -0.0003705300000000 ] - 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