# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/60885862-854d-4658-8927-c3dcbb506bba/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 Na3CuO2 / R-3c (167) / materials id 779545](https://mdr.nims.go.jp/datasets/bb88c0c4-943b-42ef-8b44-3cc9fcca11e3) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.368207600000000, 0.368207610000000, 0.368207600000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.868207600000000, 0.868207610000002, 0.868207600000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.631792390000000, 0.631792400000001, 0.631792390000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.131792390000000, 0.131792400000002, 0.131792390000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.150089975112786, 0.086654487728019, 0.073767364617251 ] # a* - [ -0.150089975112786, 0.086654487467900, 0.073767364617251 ] # b* - [ 0.000000000000000, -0.173308975195919, 0.073767364617251 ] # c*unit_cell: lattice: - [ 6.662670170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.331335090000000, 5.770041620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.556130209999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.740325840000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.926340830000000, 0.333333330000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.406992500000000, 0.073659170000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.259674160000000, 0.259674160000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.740325840000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.666666670000000, 0.593007500000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.666666670000000, 0.073659170000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.593007500000000, 0.666666670000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 9 coordinates: [ 0.073659170000000, 0.406992500000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 10 coordinates: [ 0.926340830000000, 0.593007500000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 4 - 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symbol: Cu # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 20 - symbol: Cu # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 20 - symbol: O # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.034874270000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.534874270000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.298459060000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.798459060000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.368207600000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.868207600000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.631792400000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.131792400000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.701540940000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.201540940000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.965125730000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.465125730000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 13.325340340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.662670180000000, 11.540083240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.556130209999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.370162920000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.370162920000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.870162920000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.870162920000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.463170415000000, 0.166666665000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.963170415000000, 0.166666665000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.463170415000000, 0.666666665000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.963170415000000, 0.666666665000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.203496250000000, 0.036829585000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.703496250000000, 0.036829585000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.203496250000000, 0.536829585000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.703496250000000, 0.536829585000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.129837080000000, 0.129837080000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.629837080000000, 0.129837080000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.129837080000000, 0.629837080000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.629837080000000, 0.629837080000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.370162920000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.870162920000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.370162920000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.870162920000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.333333335000000, 0.296503750000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.833333335000000, 0.296503750000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.333333335000000, 0.796503750000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.833333335000000, 0.796503750000000, 0.083333330000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 25 coordinates: [ 0.333333335000000, 0.036829585000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 26 coordinates: [ 0.833333335000000, 0.036829585000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 1 - 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symbol: Na # 36 coordinates: [ 0.536829585000000, 0.703496250000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 37 coordinates: [ 0.463170415000000, 0.296503750000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 38 coordinates: [ 0.963170415000000, 0.296503750000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 39 coordinates: [ 0.463170415000000, 0.796503750000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 40 coordinates: [ 0.963170415000000, 0.796503750000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 41 coordinates: [ 0.203496250000000, 0.166666665000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 42 coordinates: [ 0.703496250000000, 0.166666665000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 43 coordinates: [ 0.203496250000000, 0.666666665000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 44 coordinates: [ 0.703496250000000, 0.666666665000000, 0.583333330000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 45 coordinates: [ 0.166666665000000, 0.463170415000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 46 coordinates: [ 0.666666665000000, 0.463170415000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 47 coordinates: [ 0.166666665000000, 0.963170415000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 48 coordinates: [ 0.666666665000000, 0.963170415000000, 0.416666670000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 49 coordinates: [ 0.166666665000000, 0.203496250000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 50 coordinates: [ 0.666666665000000, 0.203496250000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 51 coordinates: [ 0.166666665000000, 0.703496250000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 52 coordinates: [ 0.666666665000000, 0.703496250000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 53 coordinates: [ 0.129837080000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - 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symbol: Na # 63 coordinates: [ 0.296503750000000, 0.963170415000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 64 coordinates: [ 0.796503750000000, 0.963170415000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 65 coordinates: [ 0.036829585000000, 0.333333335000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 66 coordinates: [ 0.536829585000000, 0.333333335000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 67 coordinates: [ 0.036829585000000, 0.833333335000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 68 coordinates: [ 0.536829585000000, 0.833333335000000, 0.916666670000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.129837080000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.129837080000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.629837080000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.629837080000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.166666670000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.833333330000000 ] mass: 63.546000 reduced_to: 77 - symbol: O # 97 coordinates: [ 0.166666665000000, 0.333333335000000, 0.034874270000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.666666665000000, 0.333333335000000, 0.034874270000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.034874270000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.034874270000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.166666665000000, 0.333333335000000, 0.534874270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.666666665000000, 0.333333335000000, 0.534874270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.166666665000000, 0.833333335000000, 0.534874270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.666666665000000, 0.833333335000000, 0.534874270000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.166666665000000, 0.333333335000000, 0.298459060000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.298459060000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.298459060000000 ] mass: 15.999400 reduced_to: 105 - 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