# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3eddb35b-9a23-4ba9-9382-1c9f97991b67/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 Li3AuS2 / Ibam (72) / materials id 15999](https://mdr.nims.go.jp/datasets/e54d21b9-7b63-48a6-90d3-3bc47f64aefd) ## 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: "Ibam" number: 72 Hall_symbol: "-I 2 2c"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.853572045000000, 5.579055600000000, 3.127965000000000 ] # a - [ 2.853572045000000, -5.579055600000000, 3.127965000000000 ] # b - [ 2.853572045000000, 5.579055600000000, -3.127965000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.024767810000000, 0.250000000000000, 0.774767810000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.475232190000000, 0.250000000000000, 0.225232190000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.975232190000000, 0.750000000000000, 0.225232190000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.524767810000000, 0.750000000000000, 0.774767810000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: S # 7 coordinates: [ 0.358462810000000, 0.795305320000000, 0.153768130000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.141537190000000, 0.295305320000000, 0.436842510000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.858462810000000, 0.704694680000000, 0.563157490000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.641537190000000, 0.204694680000000, 0.846231870000000 ] mass: 32.065000 - symbol: Au # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.089620902863918, 0.159848335898899 ] # a* - [ 0.175218985928915, 0.000000000000000, 0.159848335898899 ] # b* - [ 0.175218985928915, 0.089620902863918, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.707144090000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.158111200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.255930000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.274767810000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.225232190000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.225232190000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.274767810000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.774767810000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.725232190000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.725232190000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.774767810000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 6 - symbol: S # 13 coordinates: [ 0.795305320000000, 0.358462810000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.295305320000000, 0.141537190000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.204694680000000, 0.358462810000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.704694680000000, 0.141537190000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.295305320000000, 0.858462810000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.795305320000000, 0.641537190000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 19 coordinates: [ 0.704694680000000, 0.858462810000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 20 coordinates: [ 0.204694680000000, 0.641537190000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 16 - symbol: Au # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 22 - symbol: Au # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 21 - symbol: Au # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 22supercell: lattice: - [ 11.414288180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.158111200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.511860000000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.274767810000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.274767810000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.274767810000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.274767810000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.225232190000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.225232190000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.225232190000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.225232190000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.225232190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.225232190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.225232190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.500000000000000, 0.225232190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.274767810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.274767810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.274767810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.274767810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.774767810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.774767810000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.774767810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.774767810000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.725232190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.725232190000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.725232190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.725232190000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 33 coordinates: [ 0.250000000000000, 0.725232190000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 34 coordinates: [ 0.750000000000000, 0.725232190000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 35 coordinates: [ 0.250000000000000, 0.725232190000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 36 coordinates: [ 0.750000000000000, 0.725232190000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.774767810000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.774767810000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.774767810000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.774767810000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 43 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 45 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 46 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 47 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 48 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 21 - symbol: S # 49 coordinates: [ 0.397652660000000, 0.358462810000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.897652660000000, 0.358462810000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.397652660000000, 0.358462810000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.897652660000000, 0.358462810000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.147652660000000, 0.141537190000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.647652660000000, 0.141537190000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.147652660000000, 0.141537190000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.647652660000000, 0.141537190000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.102347340000000, 0.358462810000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.602347340000000, 0.358462810000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.102347340000000, 0.358462810000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.602347340000000, 0.358462810000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.352347340000000, 0.141537190000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.852347340000000, 0.141537190000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.352347340000000, 0.141537190000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.852347340000000, 0.141537190000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.147652660000000, 0.858462810000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 66 coordinates: [ 0.647652660000000, 0.858462810000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 67 coordinates: [ 0.147652660000000, 0.858462810000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 68 coordinates: [ 0.647652660000000, 0.858462810000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 69 coordinates: [ 0.397652660000000, 0.641537190000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 70 coordinates: [ 0.897652660000000, 0.641537190000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 71 coordinates: [ 0.397652660000000, 0.641537190000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 72 coordinates: [ 0.897652660000000, 0.641537190000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 73 coordinates: [ 0.352347340000000, 0.858462810000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 74 coordinates: [ 0.852347340000000, 0.858462810000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 75 coordinates: [ 0.352347340000000, 0.858462810000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 76 coordinates: [ 0.852347340000000, 0.858462810000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 77 coordinates: [ 0.102347340000000, 0.641537190000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 78 coordinates: [ 0.602347340000000, 0.641537190000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 79 coordinates: [ 0.102347340000000, 0.641537190000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 80 coordinates: [ 0.602347340000000, 0.641537190000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: Au # 81 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 93 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 94 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 85born_effective_charge:- # 1 (Li) - [ 0.929565860000000, -0.000000000000000, -0.313166070000000 ] - [ 0.000000000000000, 1.341179140000000, 0.000000000000000 ] - [ 0.006109090000000, -0.000000000000000, 1.149440750000000 ]- # 2 (Li) - [ 0.929565860000000, -0.000000000000000, 0.313166070000000 ] - [ 0.000000000000000, 1.341179140000000, -0.000000000000000 ] - [ -0.006109090000000, 0.000000000000000, 1.149440750000000 ]- # 3 (Li) - [ 0.929565860000000, -0.000000000000000, -0.313166070000000 ] - [ 0.000000000000000, 1.341179140000000, 0.000000000000000 ] - [ 0.006109090000000, -0.000000000000000, 1.149440750000000 ]- # 4 (Li) - [ 0.929565860000000, -0.000000000000000, 0.313166070000000 ] - [ 0.000000000000000, 1.341179140000000, -0.000000000000000 ] - [ -0.006109090000000, 0.000000000000000, 1.149440750000000 ]- # 5 (Li) - [ 1.299389810000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.772393720000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.121257530000000 ]- # 6 (Li) - [ 1.299389810000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.772393720000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.121257530000000 ]- # 7 (S) - [ -1.829109270000000, 0.254677630000000, -0.000000000000000 ] - [ 0.184918230000000, -1.843853080000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.794336390000000 ]- # 8 (S) - [ -1.829109270000000, -0.254677630000000, 0.000000000000000 ] - [ -0.184918230000000, -1.843853080000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.794336390000000 ]- # 9 (S) - [ -1.829109270000000, -0.254677630000000, 0.000000000000000 ] - [ -0.184918230000000, -1.843853080000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.794336390000000 ]- # 10 (S) - [ -1.829109270000000, 0.254677630000000, -0.000000000000000 ] - [ 0.184918230000000, -1.843853080000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -1.794336390000000 ]- # 11 (Au) - [ 0.499697000000000, -0.755813740000000, 0.000000000000000 ] - [ -0.795479180000000, 0.232954170000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.168533760000000 ]- # 12 (Au) - [ 0.499697000000000, 0.755813740000000, -0.000000000000000 ] - [ 0.795479180000000, 0.232954170000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.168533760000000 ]dielectric_constant: - [ 5.596519070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.614793580000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.354756810000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0266309900000000, 0.0005000200000000, -0.0022446900000000 ] - [ 0.0003053700000000, 0.0004791800000000, 0.0000132500000000 ] - [ -0.0000676400000000, 0.0004805100000000, 0.0000378500000000 ] - [ 0.0001386900000000, 0.0004811700000000, -0.0000159200000000 ] - [ 0.0004766100000000, 0.0000008200000000, 0.0004602100000000 ] - [ 0.0004776300000000, -0.0002319700000000, -0.0004596600000000 ] - [ 0.0004769300000000, -0.0007319400000000, -0.0004588100000000 ] - [ 0.0004784300000000, -0.0009586300000000, 0.0004600000000000 ] - [ 0.0050899200000000, 0.0006992800000000, -0.0000102700000000 ] - [ 0.0051901200000000, -0.0016872900000000, -0.0000085800000000 ] - [ -0.0000339000000000, -0.0005124000000000, 0.0000046900000000 ] - [ -0.0000341500000000, -0.0004488200000000, 0.0000045200000000 ] - [ -0.0012966600000000, 0.0011424900000000, 0.0000140200000000 ] - [ 0.0002241900000000, 0.0004162300000000, 0.0000009800000000 ] - [ -0.0012986500000000, -0.0001830300000000, 0.0000048000000000 ] - [ 0.0002247200000000, 0.0005420700000000, 0.0000023800000000 ] - 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