# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b59a30f-8efa-495a-a045-e36bd2397727/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 Ca(CuO)2 / I4_1/amd (141) / materials id 754501](https://mdr.nims.go.jp/datasets/66a58ede-9bc1-4ed3-808c-d039aa1ba997) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.588828045000000, 2.588828045000000, 4.731659390000000 ] # a - [ 2.588828045000000, -2.588828045000000, 4.731659390000000 ] # b - [ 2.588828045000000, 2.588828045000000, -4.731659390000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Cu # 3 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: O # 7 coordinates: [ 0.987372680000000, 0.487372680000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.762627320000000, 0.762627320000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.512627320000000, 0.012627320000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.237372680000000, 0.237372680000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.193137586316591, 0.105671173427384 ] # a* - [ 0.193137586316591, 0.000000000000000, 0.105671173427384 ] # b* - [ 0.193137586316591, 0.193137586316591, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.177656090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.177656090000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.463318780000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: O # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.487372680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.262627320000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.512627320000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.737372680000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.987372680000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762627320000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.012627320000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237372680000000 ] mass: 15.999400 reduced_to: 16supercell: lattice: - [ 10.355312180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.355312180000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.463318780000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Cu # 17 coordinates: [ 0.125000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.625000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.125000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.625000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.000000000000000, 0.625000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.500000000000000, 0.625000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.375000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.875000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.375000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 32 coordinates: [ 0.875000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.375000000000000, 0.250000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 34 coordinates: [ 0.875000000000000, 0.250000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 35 coordinates: [ 0.375000000000000, 0.750000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 36 coordinates: [ 0.875000000000000, 0.750000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 37 coordinates: [ 0.250000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 38 coordinates: [ 0.750000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 39 coordinates: [ 0.250000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 40 coordinates: [ 0.750000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 41 coordinates: [ 0.250000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 42 coordinates: [ 0.750000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 43 coordinates: [ 0.250000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 44 coordinates: [ 0.750000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 45 coordinates: [ 0.125000000000000, 0.250000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 46 coordinates: [ 0.625000000000000, 0.250000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 47 coordinates: [ 0.125000000000000, 0.750000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 48 coordinates: [ 0.625000000000000, 0.750000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: O # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.487372680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.487372680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.487372680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.487372680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.250000000000000, 0.250000000000000, 0.262627320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.750000000000000, 0.250000000000000, 0.262627320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.250000000000000, 0.750000000000000, 0.262627320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.750000000000000, 0.750000000000000, 0.262627320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.512627320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.512627320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.512627320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.512627320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.737372680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.737372680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.737372680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.737372680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.987372680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.987372680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.987372680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.987372680000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.762627320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.762627320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.762627320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.762627320000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.012627320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.012627320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.012627320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.012627320000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.237372680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.237372680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.237372680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.237372680000000 ] mass: 15.999400 reduced_to: 61born_effective_charge:- # 1 (Ca) - [ 2.672198870000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.672198870000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.978700450000000 ]- # 2 (Ca) - [ 2.672198870000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 2.672198870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.978700450000000 ]- # 3 (Cu) - [ 1.075306990000000, 0.000000000000000, 0.567297770000000 ] - [ -0.000000000000000, 0.242122450000000, -0.000000000000000 ] - [ 0.200904770000000, 0.000000000000000, 0.830642150000000 ]- # 4 (Cu) - [ 0.242122450000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.075306990000000, 0.567297770000000 ] - [ -0.000000000000000, 0.200904770000000, 0.830642150000000 ]- # 5 (Cu) - [ 0.242122450000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.075306990000000, -0.567297770000000 ] - [ 0.000000000000000, -0.200904770000000, 0.830642150000000 ]- # 6 (Cu) - [ 1.075306990000000, 0.000000000000000, -0.567297770000000 ] - 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