# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/72fec4ae-2be0-430a-ad5a-e00c0f58dc8b/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 ScCuO2 / R-3m (166) / materials id 4636](https://mdr.nims.go.jp/datasets/c8a6dd06-283a-471c-8ee5-0d8e288033ce) ## 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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symbol: Sc # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 44.955912 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 10supercell: lattice: - [ 9.604271220000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.802135610000001, 8.317542870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.964417680000000 ] # c points: - symbol: O # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.226435470000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.226435470000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.226435470000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Sc # 76 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 44.955912 reduced_to: 55 - symbol: Sc # 77 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 44.955912 reduced_to: 55 - symbol: Sc # 78 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 44.955912 reduced_to: 55 - symbol: Sc # 79 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 44.955912 reduced_to: 55 - symbol: Sc # 80 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 44.955912 reduced_to: 55 - symbol: Sc # 81 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 44.955912 reduced_to: 55 - symbol: Cu # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 91 coordinates: [ 0.222222223333333, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 92 coordinates: [ 0.555555556666667, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 93 coordinates: [ 0.888888890000000, 0.111111110000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 94 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 95 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 96 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 97 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 98 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 99 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 100 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 101 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 102 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 103 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 104 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 105 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 106 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 107 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 82 - symbol: Cu # 108 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -2.364176780000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.364176780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.291889000000000 ]- # 2 (O) - [ -2.364176780000000, -0.000000000000000, -0.000000000000000 ] - 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