# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/400316e6-8baa-47d5-b96c-86b010e75006/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 RbAuSe / Cmcm (63) / materials id 9731](https://mdr.nims.go.jp/datasets/a6e7fe5a-a71d-4b66-a328-fb3733654ca6) ## 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:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.386818225000000, -4.181321525000000, 0.000000000000000 ] # a - [ 3.386818225000000, 4.181321525000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.789755250000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.793472150000000, 0.206527850000000, 0.750000000000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.206527850000000, 0.793472150000000, 0.250000000000000 ] mass: 78.960000 - symbol: Rb # 3 coordinates: [ 0.366167810000000, 0.633832190000000, 0.750000000000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.633832190000000, 0.366167810000000, 0.250000000000000 ] mass: 85.467800 - symbol: Au # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.147631188561943, -0.119579419332026, 0.000000000000000 ] # a* - [ 0.147631188561943, 0.119579419332026, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.147280713837218 ] # c*unit_cell: lattice: - [ 6.773636450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.362643050000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.789755250000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.500000000000000, 0.706527850000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.293472150000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.000000000000000, 0.206527850000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.793472150000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.133832190000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.866167810000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.633832190000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 8 coordinates: [ 0.000000000000000, 0.366167810000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 6 - symbol: Au # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 10 - symbol: Au # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 9 - symbol: Au # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 10supercell: lattice: - [ 20.320909350000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.725286100000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.579510500000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.166666666666667, 0.353263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.500000000000000, 0.353263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.833333333333333, 0.353263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.166666666666667, 0.853263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.853263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.833333333333333, 0.853263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.166666666666667, 0.353263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.353263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.833333333333333, 0.353263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.166666666666667, 0.853263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.500000000000000, 0.853263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.833333333333333, 0.853263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.166666666666667, 0.146736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.500000000000000, 0.146736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.833333333333333, 0.146736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.166666666666667, 0.646736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.500000000000000, 0.646736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.833333333333333, 0.646736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 19 coordinates: [ 0.166666666666667, 0.146736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 20 coordinates: [ 0.500000000000000, 0.146736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 21 coordinates: [ 0.833333333333333, 0.146736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.166666666666667, 0.646736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 23 coordinates: [ 0.500000000000000, 0.646736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 24 coordinates: [ 0.833333333333333, 0.646736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 25 coordinates: [ 0.000000000000000, 0.103263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 26 coordinates: [ 0.333333333333333, 0.103263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 27 coordinates: [ 0.666666666666667, 0.103263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 28 coordinates: [ 0.000000000000000, 0.603263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 29 coordinates: [ 0.333333333333333, 0.603263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 30 coordinates: [ 0.666666666666667, 0.603263925000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 31 coordinates: [ 0.000000000000000, 0.103263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 32 coordinates: [ 0.333333333333333, 0.103263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 33 coordinates: [ 0.666666666666667, 0.103263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 34 coordinates: [ 0.000000000000000, 0.603263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 35 coordinates: [ 0.333333333333333, 0.603263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 36 coordinates: [ 0.666666666666667, 0.603263925000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 37 coordinates: [ 0.000000000000000, 0.396736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 38 coordinates: [ 0.333333333333333, 0.396736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 39 coordinates: [ 0.666666666666667, 0.396736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 40 coordinates: [ 0.000000000000000, 0.896736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 41 coordinates: [ 0.333333333333333, 0.896736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 42 coordinates: [ 0.666666666666667, 0.896736075000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 43 coordinates: [ 0.000000000000000, 0.396736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 44 coordinates: [ 0.333333333333333, 0.396736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 45 coordinates: [ 0.666666666666667, 0.396736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 46 coordinates: [ 0.000000000000000, 0.896736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 47 coordinates: [ 0.333333333333333, 0.896736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 48 coordinates: [ 0.666666666666667, 0.896736075000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Rb # 49 coordinates: [ 0.166666666666667, 0.066916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.500000000000000, 0.066916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.833333333333333, 0.066916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 52 coordinates: [ 0.166666666666667, 0.566916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 53 coordinates: [ 0.500000000000000, 0.566916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 54 coordinates: [ 0.833333333333333, 0.566916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 55 coordinates: [ 0.166666666666667, 0.066916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 56 coordinates: [ 0.500000000000000, 0.066916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 57 coordinates: [ 0.833333333333333, 0.066916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 58 coordinates: [ 0.166666666666667, 0.566916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 59 coordinates: [ 0.500000000000000, 0.566916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 60 coordinates: [ 0.833333333333333, 0.566916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 61 coordinates: [ 0.166666666666667, 0.433083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.500000000000000, 0.433083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.833333333333333, 0.433083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.166666666666667, 0.933083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.500000000000000, 0.933083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 66 coordinates: [ 0.833333333333333, 0.933083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 67 coordinates: [ 0.166666666666667, 0.433083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 68 coordinates: [ 0.500000000000000, 0.433083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 69 coordinates: [ 0.833333333333333, 0.433083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 70 coordinates: [ 0.166666666666667, 0.933083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 71 coordinates: [ 0.500000000000000, 0.933083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 72 coordinates: [ 0.833333333333333, 0.933083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 73 coordinates: [ 0.000000000000000, 0.316916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 74 coordinates: [ 0.333333333333333, 0.316916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 75 coordinates: [ 0.666666666666667, 0.316916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 76 coordinates: [ 0.000000000000000, 0.816916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 77 coordinates: [ 0.333333333333333, 0.816916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 78 coordinates: [ 0.666666666666667, 0.816916095000000, 0.375000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 79 coordinates: [ 0.000000000000000, 0.316916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 80 coordinates: [ 0.333333333333333, 0.316916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 81 coordinates: [ 0.666666666666667, 0.316916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 82 coordinates: [ 0.000000000000000, 0.816916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 83 coordinates: [ 0.333333333333333, 0.816916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 84 coordinates: [ 0.666666666666667, 0.816916095000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 85 coordinates: [ 0.000000000000000, 0.183083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 86 coordinates: [ 0.333333333333333, 0.183083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 87 coordinates: [ 0.666666666666667, 0.183083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 88 coordinates: [ 0.000000000000000, 0.683083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 89 coordinates: [ 0.333333333333333, 0.683083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 90 coordinates: [ 0.666666666666667, 0.683083905000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 91 coordinates: [ 0.000000000000000, 0.183083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 92 coordinates: [ 0.333333333333333, 0.183083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 93 coordinates: [ 0.666666666666667, 0.183083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 94 coordinates: [ 0.000000000000000, 0.683083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 95 coordinates: [ 0.333333333333333, 0.683083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 96 coordinates: [ 0.666666666666667, 0.683083905000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 61 - symbol: Au # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 106 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 107 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 108 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 116 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 117 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 118 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 119 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 120 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 121 coordinates: [ 0.166666666666667, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 123 coordinates: [ 0.833333333333333, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 124 coordinates: [ 0.166666666666667, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 125 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 126 coordinates: [ 0.833333333333333, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 127 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 128 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 129 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 130 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 131 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 132 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 133 coordinates: [ 0.166666666666667, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 135 coordinates: [ 0.833333333333333, 0.250000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 136 coordinates: [ 0.166666666666667, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 137 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 138 coordinates: [ 0.833333333333333, 0.750000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 139 coordinates: [ 0.166666666666667, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 140 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 141 coordinates: [ 0.833333333333333, 0.250000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 142 coordinates: [ 0.166666666666667, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 143 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109 - symbol: Au # 144 coordinates: [ 0.833333333333333, 0.750000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 109born_effective_charge:- # 1 (Se) - [ -0.661695300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.566215170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.861420790000000 ]- # 2 (Se) - [ -0.661695300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.566215170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.861420790000000 ]- # 3 (Rb) - [ 1.316574650000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.350006950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.236018450000000 ]- # 4 (Rb) - [ 1.316574650000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.350006950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.236018450000000 ]- # 5 (Au) - [ -0.654879340000000, -0.000000000000000, 0.000000000000000 ] - 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