# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2dacf238-e34f-49ef-95de-c5f1c495bef6/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 Na2CuAs / Cmcm (63) / materials id 15685](https://mdr.nims.go.jp/datasets/b1140465-5d46-4b66-a4c2-d3cb98edc28f) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.391089835000000, -3.530169850000000, 0.000000000000000 ] # a - [ 4.391089835000000, 3.530169850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.262404410000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.028561340000000, 0.321586020000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.971438660000000, 0.678413980000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.321586020000000, 0.028561340000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.678413980000000, 0.971438660000000, 0.750000000000000 ] mass: 22.989769 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: As # 7 coordinates: [ 0.230301130000000, 0.769698870000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.769698870000000, 0.230301130000000, 0.250000000000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.113866948477040, -0.141636244499680, 0.000000000000000 ] # a* - [ 0.113866948477040, 0.141636244499680, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190027204693681 ] # c*unit_cell: lattice: - [ 8.782179670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.060339700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.262404410000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.675073680000000, 0.646512340000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.324926320000000, 0.353487660000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.675073680000000, 0.353487660000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.324926320000000, 0.646512340000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.175073680000000, 0.146512340000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.824926320000000, 0.853487660000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.175073680000000, 0.853487660000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.824926320000000, 0.146512340000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: As # 13 coordinates: [ 0.000000000000000, 0.769698870000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 14 coordinates: [ 0.000000000000000, 0.230301130000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.500000000000000, 0.269698870000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 16 coordinates: [ 0.500000000000000, 0.730301130000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 14supercell: lattice: - [ 17.564359339999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.120679400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.524808820000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.337536840000000, 0.323256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.837536840000000, 0.323256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.337536840000000, 0.823256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.837536840000000, 0.823256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.337536840000000, 0.323256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.837536840000000, 0.323256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.337536840000000, 0.823256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.837536840000000, 0.823256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.162463160000000, 0.176743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.662463160000000, 0.176743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.162463160000000, 0.676743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.662463160000000, 0.676743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.162463160000000, 0.176743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 14 coordinates: [ 0.662463160000000, 0.176743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 15 coordinates: [ 0.162463160000000, 0.676743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 16 coordinates: [ 0.662463160000000, 0.676743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 17 coordinates: [ 0.337536840000000, 0.176743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.837536840000000, 0.176743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.337536840000000, 0.676743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.837536840000000, 0.676743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.337536840000000, 0.176743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.837536840000000, 0.176743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.337536840000000, 0.676743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.837536840000000, 0.676743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.162463160000000, 0.323256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.662463160000000, 0.323256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 27 coordinates: [ 0.162463160000000, 0.823256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 28 coordinates: [ 0.662463160000000, 0.823256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 29 coordinates: [ 0.162463160000000, 0.323256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 30 coordinates: [ 0.662463160000000, 0.323256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 31 coordinates: [ 0.162463160000000, 0.823256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 32 coordinates: [ 0.662463160000000, 0.823256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 33 coordinates: [ 0.087536840000000, 0.073256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.587536840000000, 0.073256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 35 coordinates: [ 0.087536840000000, 0.573256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 36 coordinates: [ 0.587536840000000, 0.573256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 37 coordinates: [ 0.087536840000000, 0.073256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 38 coordinates: [ 0.587536840000000, 0.073256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 39 coordinates: [ 0.087536840000000, 0.573256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 40 coordinates: [ 0.587536840000000, 0.573256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 41 coordinates: [ 0.412463160000000, 0.426743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 42 coordinates: [ 0.912463160000000, 0.426743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 43 coordinates: [ 0.412463160000000, 0.926743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 44 coordinates: [ 0.912463160000000, 0.926743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 45 coordinates: [ 0.412463160000000, 0.426743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 46 coordinates: [ 0.912463160000000, 0.426743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 47 coordinates: [ 0.412463160000000, 0.926743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 48 coordinates: [ 0.912463160000000, 0.926743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 49 coordinates: [ 0.087536840000000, 0.426743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 50 coordinates: [ 0.587536840000000, 0.426743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 51 coordinates: [ 0.087536840000000, 0.926743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 52 coordinates: [ 0.587536840000000, 0.926743830000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 53 coordinates: [ 0.087536840000000, 0.426743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 54 coordinates: [ 0.587536840000000, 0.426743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 55 coordinates: [ 0.087536840000000, 0.926743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 56 coordinates: [ 0.587536840000000, 0.926743830000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 57 coordinates: [ 0.412463160000000, 0.073256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 58 coordinates: [ 0.912463160000000, 0.073256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 59 coordinates: [ 0.412463160000000, 0.573256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 60 coordinates: [ 0.912463160000000, 0.573256170000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 61 coordinates: [ 0.412463160000000, 0.073256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 62 coordinates: [ 0.912463160000000, 0.073256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 63 coordinates: [ 0.412463160000000, 0.573256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 64 coordinates: [ 0.912463160000000, 0.573256170000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 25 - symbol: Cu # 65 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 66 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: As # 97 coordinates: [ 0.000000000000000, 0.384849435000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 98 coordinates: [ 0.500000000000000, 0.384849435000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 99 coordinates: [ 0.000000000000000, 0.884849435000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 100 coordinates: [ 0.500000000000000, 0.884849435000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 101 coordinates: [ 0.000000000000000, 0.384849435000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 102 coordinates: [ 0.500000000000000, 0.384849435000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 103 coordinates: [ 0.000000000000000, 0.884849435000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 104 coordinates: [ 0.500000000000000, 0.884849435000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 105 coordinates: [ 0.000000000000000, 0.115150565000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 106 coordinates: [ 0.500000000000000, 0.115150565000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 107 coordinates: [ 0.000000000000000, 0.615150565000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 108 coordinates: [ 0.500000000000000, 0.615150565000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 109 coordinates: [ 0.000000000000000, 0.115150565000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 110 coordinates: [ 0.500000000000000, 0.115150565000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 111 coordinates: [ 0.000000000000000, 0.615150565000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 112 coordinates: [ 0.500000000000000, 0.615150565000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 113 coordinates: [ 0.250000000000000, 0.134849435000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 114 coordinates: [ 0.750000000000000, 0.134849435000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 115 coordinates: [ 0.250000000000000, 0.634849435000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 116 coordinates: [ 0.750000000000000, 0.634849435000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 117 coordinates: [ 0.250000000000000, 0.134849435000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 118 coordinates: [ 0.750000000000000, 0.134849435000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 119 coordinates: [ 0.250000000000000, 0.634849435000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 120 coordinates: [ 0.750000000000000, 0.634849435000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 97 - symbol: As # 121 coordinates: [ 0.250000000000000, 0.365150565000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 122 coordinates: [ 0.750000000000000, 0.365150565000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 123 coordinates: [ 0.250000000000000, 0.865150565000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 124 coordinates: [ 0.750000000000000, 0.865150565000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 125 coordinates: [ 0.250000000000000, 0.365150565000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 126 coordinates: [ 0.750000000000000, 0.365150565000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 127 coordinates: [ 0.250000000000000, 0.865150565000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105 - symbol: As # 128 coordinates: [ 0.750000000000000, 0.865150565000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 105born_effective_charge:- # 1 (Na) - [ 1.183331410000000, -0.017470450000000, 0.000000000000000 ] - [ -0.198535890000000, 1.153277190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200487100000000 ]- # 2 (Na) - [ 1.183331410000000, -0.017470450000000, 0.000000000000000 ] - [ -0.198535890000000, 1.153277190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200487100000000 ]- # 3 (Na) - [ 1.183331410000000, 0.017470450000000, 0.000000000000000 ] - [ 0.198535890000000, 1.153277190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200487100000000 ]- # 4 (Na) - [ 1.183331410000000, 0.017470450000000, 0.000000000000000 ] - [ 0.198535890000000, 1.153277190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.200487100000000 ]- # 5 (Cu) - [ -0.634298890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.622921140000000, 0.649734240000000 ] - [ 0.000000000000000, 2.344421660000000, 1.393604070000000 ]- # 6 (Cu) - [ -0.634298890000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.622921140000000, -0.649734240000000 ] - [ -0.000000000000000, -2.344421660000000, 1.393604070000000 ]- # 7 (As) - [ -1.732363930000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.929475520000000, 0.000000000000000 ] - 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