# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13c51b45-e82e-4006-9c65-545b1c7c3239/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 Na4Cu6O5 / P-62c (190) / materials id 762063](https://mdr.nims.go.jp/datasets/91c664b4-e6a7-4e5a-b70b-67a3cc48acbe) ## 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: "P-62c" number: 190 Hall_symbol: "P -6c -2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.656294380000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.828147190000000, 6.630545430000000, 0.000000000000000 ] # b - 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symbol: Cu # 10 coordinates: [ 0.455540790000000, 0.170414270000000, 0.589791040000000 ] mass: 63.546000 - symbol: Cu # 11 coordinates: [ 0.829585730000000, 0.285126520000000, 0.910208960000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.829585730000000, 0.285126520000000, 0.589791040000000 ] mass: 63.546000 - symbol: Cu # 13 coordinates: [ 0.714873480000000, 0.544459210000000, 0.589791040000000 ] mass: 63.546000 - symbol: Cu # 14 coordinates: [ 0.714873480000000, 0.544459210000000, 0.910208960000000 ] mass: 63.546000 - symbol: Cu # 15 coordinates: [ 0.170414270000000, 0.455540790000000, 0.089791040000000 ] mass: 63.546000 - symbol: Cu # 16 coordinates: [ 0.170414270000000, 0.455540790000000, 0.410208960000000 ] mass: 63.546000 - symbol: Cu # 17 coordinates: [ 0.285126520000000, 0.829585730000000, 0.089791040000000 ] mass: 63.546000 - symbol: Cu # 18 coordinates: [ 0.285126520000000, 0.829585730000000, 0.410208960000000 ] mass: 63.546000 - symbol: Cu # 19 coordinates: [ 0.544459210000000, 0.714873480000000, 0.089791040000000 ] mass: 63.546000 - 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symbol: Cu # 14 coordinates: [ 0.714873480000000, 0.544459210000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.170414270000000, 0.455540790000000, 0.089791040000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.170414270000000, 0.455540790000000, 0.410208960000000 ] mass: 63.546000 reduced_to: 16 - symbol: Cu # 17 coordinates: [ 0.285126520000000, 0.829585730000000, 0.089791040000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.285126520000000, 0.829585730000000, 0.410208960000000 ] mass: 63.546000 reduced_to: 18 - symbol: Cu # 19 coordinates: [ 0.544459210000000, 0.714873480000000, 0.089791040000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.544459210000000, 0.714873480000000, 0.410208960000000 ] mass: 63.546000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.258871160000000, 0.064368190000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441723250000000 ] mass: 15.999400 reduced_to: 22 - 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[ -7.656294380000000, 13.261090859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.898589630000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.361434575000000, 0.061035715000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.861434575000000, 0.061035715000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.361434575000000, 0.561035715000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.861434575000000, 0.561035715000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.199601135000000, 0.138565425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.699601135000000, 0.138565425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.199601135000000, 0.638565425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.699601135000000, 0.638565425000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.438964285000000, 0.300398865000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - 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symbol: Na # 27 coordinates: [ 0.138565425000000, 0.699601135000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.638565425000000, 0.699601135000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.300398865000000, 0.438964285000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.800398865000000, 0.438964285000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 31 coordinates: [ 0.300398865000000, 0.938964285000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 32 coordinates: [ 0.800398865000000, 0.938964285000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.227770395000000, 0.085207135000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.727770395000000, 0.085207135000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.227770395000000, 0.585207135000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.727770395000000, 0.585207135000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.227770395000000, 0.085207135000000, 0.589791040000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.727770395000000, 0.085207135000000, 0.589791040000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.227770395000000, 0.585207135000000, 0.589791040000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.727770395000000, 0.585207135000000, 0.589791040000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.414792865000000, 0.142563260000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.914792865000000, 0.142563260000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.414792865000000, 0.642563260000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.914792865000000, 0.642563260000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 41 - 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symbol: Cu # 54 coordinates: [ 0.857436740000000, 0.272229605000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 55 coordinates: [ 0.357436740000000, 0.772229605000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 56 coordinates: [ 0.857436740000000, 0.772229605000000, 0.910208960000000 ] mass: 63.546000 reduced_to: 53 - symbol: Cu # 57 coordinates: [ 0.085207135000000, 0.227770395000000, 0.089791040000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 58 coordinates: [ 0.585207135000000, 0.227770395000000, 0.089791040000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 59 coordinates: [ 0.085207135000000, 0.727770395000000, 0.089791040000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 60 coordinates: [ 0.585207135000000, 0.727770395000000, 0.089791040000000 ] mass: 63.546000 reduced_to: 57 - symbol: Cu # 61 coordinates: [ 0.085207135000000, 0.227770395000000, 0.410208960000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.585207135000000, 0.227770395000000, 0.410208960000000 ] mass: 63.546000 reduced_to: 61 - 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symbol: O # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.558276750000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.941723250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.941723250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.941723250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.941723250000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.097251480000000, 0.467815905000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.597251480000000, 0.467815905000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.097251480000000, 0.967815905000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.597251480000000, 0.967815905000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.370564420000000, 0.402748520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.870564420000000, 0.402748520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.370564420000000, 0.902748520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.870564420000000, 0.902748520000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Na) - [ 0.902629690000000, 0.072284740000000, 0.000000000000000 ] - [ 0.176651110000000, 1.397035330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.221376940000000 ]- # 2 (Na) - [ 1.165641535006832, -0.328501069367562, 0.000000000000000 ] - [ -0.224134699601126, 1.134023484993168, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.221376940000000 ]- # 3 (Na) - [ 1.570738150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.570738150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264957550000000 ]- # 4 (Na) - [ 1.570738150000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.570738150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.264957550000000 ]- # 5 (Na) - [ 1.381226304993168, 0.099666774521981, 0.000000000000000 ] - [ 0.204033144537939, 0.918438715006832, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.221376940000000 ]- # 6 (Na) - [ 1.165641535006832, 0.328501069367562, 0.000000000000000 ] - [ 0.224134699601126, 1.134023484993168, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.221376940000000 ]- # 7 (Na) - [ 1.381226304993168, -0.099666774521981, 0.000000000000000 ] - [ -0.204033144537939, 0.918438715006832, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.221376940000000 ]- # 8 (Na) - [ 0.902629690000000, -0.072284740000000, 0.000000000000000 ] - [ -0.176651110000000, 1.397035330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.221376940000000 ]- # 9 (Cu) - 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