# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e7b4578e-8cdc-45c2-8a08-c85b7c43d1bb/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 Zn(CuO2)2 / I4_1/a (88) / materials id 752451](https://mdr.nims.go.jp/datasets/ed72a36a-2ed7-4dc8-842b-f2eacdddeaec) ## 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/a" number: 88 Hall_symbol: "I 4bw -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: - [ -2.665620415000000, 2.665620415000000, 4.721529595000000 ] # a - [ 2.665620415000000, -2.665620415000000, 4.721529595000000 ] # b - [ 2.665620415000000, 2.665620415000000, -4.721529595000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Cu # 3 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 5 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 63.546000 - symbol: O # 7 coordinates: [ 0.657161400000000, 0.120655670000000, 0.865679570000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.495023900000000, 0.458518170000000, 0.365679570000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.870655670000000, 0.504976100000000, 0.963494270000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.208518170000000, 0.342838600000000, 0.463494270000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.541481830000000, 0.907161400000000, 0.036505730000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.879344330000000, 0.745023900000000, 0.536505730000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.254976100000000, 0.791481830000000, 0.134320430000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.092838600000000, 0.129344330000000, 0.634320430000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.187573593444286, 0.105897885407621 ] # a* - [ 0.187573593444286, 0.000000000000000, 0.105897885407621 ] # b* - [ 0.187573593444286, 0.187573593444286, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.331240830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.331240830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.443059190000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: Cu # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: O # 13 coordinates: [ 0.164586920000000, 0.701092650000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.664586920000000, 0.701092650000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.798907350000000, 0.164586920000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.298907350000000, 0.164586920000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.201092650000000, 0.835413080000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.701092650000000, 0.835413080000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.835413080000000, 0.298907350000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.335413080000000, 0.298907350000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.664586920000000, 0.201092650000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.164586920000000, 0.201092650000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.298907350000000, 0.664586920000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.798907350000000, 0.664586920000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.701092650000000, 0.335413080000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.201092650000000, 0.335413080000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 27 coordinates: [ 0.335413080000000, 0.798907350000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.835413080000000, 0.798907350000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.662481659999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.662481659999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.443059190000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Cu # 17 coordinates: [ 0.375000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 18 coordinates: [ 0.875000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 19 coordinates: [ 0.375000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 20 coordinates: [ 0.875000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 21 coordinates: [ 0.250000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 22 coordinates: [ 0.750000000000000, 0.125000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 23 coordinates: [ 0.250000000000000, 0.625000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 24 coordinates: [ 0.750000000000000, 0.625000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.125000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.000000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.500000000000000, 0.625000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.125000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 30 coordinates: [ 0.625000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 31 coordinates: [ 0.125000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 32 coordinates: [ 0.625000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 33 coordinates: [ 0.125000000000000, 0.250000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 34 coordinates: [ 0.625000000000000, 0.250000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 35 coordinates: [ 0.125000000000000, 0.750000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 36 coordinates: [ 0.625000000000000, 0.750000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 17 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.375000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 39 coordinates: [ 0.000000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 40 coordinates: [ 0.500000000000000, 0.875000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 21 - symbol: Cu # 41 coordinates: [ 0.250000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 42 coordinates: [ 0.750000000000000, 0.375000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 43 coordinates: [ 0.250000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 44 coordinates: [ 0.750000000000000, 0.875000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 45 coordinates: [ 0.375000000000000, 0.250000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 46 coordinates: [ 0.875000000000000, 0.250000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 47 coordinates: [ 0.375000000000000, 0.750000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: Cu # 48 coordinates: [ 0.875000000000000, 0.750000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 29 - symbol: O # 49 coordinates: [ 0.082293460000000, 0.350546325000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.582293460000000, 0.350546325000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.082293460000000, 0.850546325000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.582293460000000, 0.850546325000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.332293460000000, 0.350546325000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.832293460000000, 0.350546325000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.332293460000000, 0.850546325000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.832293460000000, 0.850546325000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.399453675000000, 0.082293460000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.899453675000000, 0.082293460000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.399453675000000, 0.582293460000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.899453675000000, 0.582293460000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.149453675000000, 0.082293460000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.649453675000000, 0.082293460000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.149453675000000, 0.582293460000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.649453675000000, 0.582293460000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.100546325000000, 0.417706540000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.600546325000000, 0.417706540000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.100546325000000, 0.917706540000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.600546325000000, 0.917706540000000, 0.706068750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.350546325000000, 0.417706540000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.850546325000000, 0.417706540000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.350546325000000, 0.917706540000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.850546325000000, 0.917706540000000, 0.043931250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.417706540000000, 0.149453675000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.917706540000000, 0.149453675000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.417706540000000, 0.649453675000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.917706540000000, 0.649453675000000, 0.956068750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.167706540000000, 0.149453675000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.667706540000000, 0.149453675000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.167706540000000, 0.649453675000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.667706540000000, 0.649453675000000, 0.793931250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.332293460000000, 0.100546325000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.832293460000000, 0.100546325000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 83 coordinates: [ 0.332293460000000, 0.600546325000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 84 coordinates: [ 0.832293460000000, 0.600546325000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 85 coordinates: [ 0.082293460000000, 0.100546325000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.582293460000000, 0.100546325000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 87 coordinates: [ 0.082293460000000, 0.600546325000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 88 coordinates: [ 0.582293460000000, 0.600546325000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 89 coordinates: [ 0.149453675000000, 0.332293460000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.649453675000000, 0.332293460000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.149453675000000, 0.832293460000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.649453675000000, 0.832293460000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.399453675000000, 0.332293460000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.899453675000000, 0.332293460000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.399453675000000, 0.832293460000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.899453675000000, 0.832293460000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.350546325000000, 0.167706540000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.850546325000000, 0.167706540000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.350546325000000, 0.667706540000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.850546325000000, 0.667706540000000, 0.206068750000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.100546325000000, 0.167706540000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.600546325000000, 0.167706540000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.100546325000000, 0.667706540000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.600546325000000, 0.667706540000000, 0.543931250000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 105 coordinates: [ 0.167706540000000, 0.399453675000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 106 coordinates: [ 0.667706540000000, 0.399453675000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 107 coordinates: [ 0.167706540000000, 0.899453675000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 108 coordinates: [ 0.667706540000000, 0.899453675000000, 0.456068750000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 109 coordinates: [ 0.417706540000000, 0.399453675000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 110 coordinates: [ 0.917706540000000, 0.399453675000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 111 coordinates: [ 0.417706540000000, 0.899453675000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 112 coordinates: [ 0.917706540000000, 0.899453675000000, 0.293931250000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Zn) - [ 2.744022690000000, -0.028557560000000, -0.000000000000000 ] - [ 0.028557560000000, 2.744022690000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.556082990000000 ]- # 2 (Zn) - [ 2.744022690000000, -0.028557560000000, -0.000000000000000 ] - [ 0.028557560000000, 2.744022690000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.556082990000000 ]- # 3 (Cu) - [ 0.557920080000000, 0.355357600000000, 0.068859580000000 ] - [ 0.267900010000000, 1.807019560000000, -0.021427760000000 ] - [ 0.069373840000000, 0.650424480000000, 1.254535560000000 ]- # 4 (Cu) - [ 1.807019560000000, -0.267900010000000, -0.021427760000000 ] - [ -0.355357600000000, 0.557920080000000, -0.068859580000000 ] - [ 0.650424480000000, -0.069373840000000, 1.254535560000000 ]- # 5 (Cu) - [ 1.807019560000000, -0.267900010000000, 0.021427760000000 ] - [ -0.355357600000000, 0.557920080000000, 0.068859580000000 ] - [ -0.650424480000000, 0.069373840000000, 1.254535560000000 ]- # 6 (Cu) - [ 0.557920080000000, 0.355357600000000, -0.068859580000000 ] - [ 0.267900010000000, 1.807019560000000, 0.021427760000000 ] - [ -0.069373840000000, -0.650424480000000, 1.254535560000000 ]- # 7 (O) - [ -1.080230570000000, -0.219022130000000, 0.413983680000000 ] - [ -0.189572110000000, -1.474250590000000, 0.512165430000000 ] - [ 0.331053590000000, 0.429978910000000, -1.266288530000000 ]- # 8 (O) - [ -1.080230570000000, -0.219022130000000, -0.413983680000000 ] - [ -0.189572110000000, -1.474250590000000, -0.512165430000000 ] - [ -0.331053590000000, -0.429978910000000, -1.266288530000000 ]- # 9 (O) - [ -1.474250590000000, 0.189572110000000, -0.512165430000000 ] - [ 0.219022130000000, -1.080230570000000, 0.413983680000000 ] - [ -0.429978910000000, 0.331053590000000, -1.266288530000000 ]- # 10 (O) - [ -1.474250590000000, 0.189572110000000, 0.512165430000000 ] - [ 0.219022130000000, -1.080230570000000, -0.413983680000000 ] - [ 0.429978910000000, -0.331053590000000, -1.266288530000000 ]- # 11 (O) - [ -1.474250590000000, 0.189572110000000, 0.512165430000000 ] - 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