# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d25f43dd-55f1-4d1d-8d4f-4999a0fe7cde/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 Rb3Sn4Au / Pmmn (59) / materials id 17401](https://mdr.nims.go.jp/datasets/5cfe27c9-3e4e-4c10-8ae8-7bad78622c0f) ## 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: "Pmmn" number: 59 Hall_symbol: "P 2 2ab -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.849861130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.246204929999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.590643930000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.546308730000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.453691270000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.747636130000000, 0.821762980000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.252363870000000, 0.821762980000000 ] mass: 85.467800 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.752363870000000, 0.178237020000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.247636130000000, 0.178237020000000 ] mass: 85.467800 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.884435140000000, 0.325101180000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.115564860000000, 0.325101180000000 ] mass: 118.710000 - symbol: Sn # 9 coordinates: [ 0.267009440000000, 0.000000000000000, 0.032985870000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.732990560000000, 0.000000000000000, 0.032985870000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.767009440000000, 0.500000000000000, 0.967014130000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.232990560000000, 0.500000000000000, 0.967014130000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.384435140000000, 0.674898820000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.615564860000000, 0.674898820000000 ] mass: 118.710000 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.682756040000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.317243960000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.145988361080833, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.075493320938679, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.151730242237499 ] # c*unit_cell: lattice: - [ 6.849861130000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.246204929999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.590643930000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.546308730000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.453691270000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.500000000000000, 0.747636130000000, 0.821762980000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.252363870000000, 0.821762980000000 ] mass: 85.467800 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.752363870000000, 0.178237020000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.247636130000000, 0.178237020000000 ] mass: 85.467800 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.884435140000000, 0.325101180000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.115564860000000, 0.325101180000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.267009440000000, 0.000000000000000, 0.032985870000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.732990560000000, 0.000000000000000, 0.032985870000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.767009440000000, 0.500000000000000, 0.967014130000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.232990560000000, 0.500000000000000, 0.967014130000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.384435140000000, 0.674898820000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.615564860000000, 0.674898820000000 ] mass: 118.710000 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.682756040000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.317243960000000 ] mass: 196.966569 reduced_to: 16supercell: lattice: - [ 13.699722260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.246204929999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.771931790000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.182102910000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.182102910000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.515436243333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.515436243333333 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.848769576666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.848769576666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.151230423333333 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.151230423333333 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.250000000000000, 0.500000000000000, 0.484563756666667 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 10 coordinates: [ 0.750000000000000, 0.500000000000000, 0.484563756666667 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.817897090000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.817897090000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 13 coordinates: [ 0.250000000000000, 0.747636130000000, 0.273920993333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.750000000000000, 0.747636130000000, 0.273920993333333 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.250000000000000, 0.747636130000000, 0.607254326666667 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.750000000000000, 0.747636130000000, 0.607254326666667 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.250000000000000, 0.747636130000000, 0.940587660000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.750000000000000, 0.747636130000000, 0.940587660000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.250000000000000, 0.252363870000000, 0.273920993333333 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.750000000000000, 0.252363870000000, 0.273920993333333 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.250000000000000, 0.252363870000000, 0.607254326666667 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 22 coordinates: [ 0.750000000000000, 0.252363870000000, 0.607254326666667 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 23 coordinates: [ 0.250000000000000, 0.252363870000000, 0.940587660000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.750000000000000, 0.252363870000000, 0.940587660000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 25 coordinates: [ 0.000000000000000, 0.752363870000000, 0.059412340000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.500000000000000, 0.752363870000000, 0.059412340000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 27 coordinates: [ 0.000000000000000, 0.752363870000000, 0.392745673333333 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.500000000000000, 0.752363870000000, 0.392745673333333 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 29 coordinates: [ 0.000000000000000, 0.752363870000000, 0.726079006666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 30 coordinates: [ 0.500000000000000, 0.752363870000000, 0.726079006666667 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 31 coordinates: [ 0.000000000000000, 0.247636130000000, 0.059412340000000 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 32 coordinates: [ 0.500000000000000, 0.247636130000000, 0.059412340000000 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 33 coordinates: [ 0.000000000000000, 0.247636130000000, 0.392745673333333 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 34 coordinates: [ 0.500000000000000, 0.247636130000000, 0.392745673333333 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 35 coordinates: [ 0.000000000000000, 0.247636130000000, 0.726079006666667 ] mass: 85.467800 reduced_to: 31 - symbol: Rb # 36 coordinates: [ 0.500000000000000, 0.247636130000000, 0.726079006666667 ] mass: 85.467800 reduced_to: 31 - symbol: Sn # 37 coordinates: [ 0.250000000000000, 0.884435140000000, 0.108367060000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 38 coordinates: [ 0.750000000000000, 0.884435140000000, 0.108367060000000 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 39 coordinates: [ 0.250000000000000, 0.884435140000000, 0.441700393333333 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 40 coordinates: [ 0.750000000000000, 0.884435140000000, 0.441700393333333 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 41 coordinates: [ 0.250000000000000, 0.884435140000000, 0.775033726666667 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 42 coordinates: [ 0.750000000000000, 0.884435140000000, 0.775033726666667 ] mass: 118.710000 reduced_to: 37 - symbol: Sn # 43 coordinates: [ 0.250000000000000, 0.115564860000000, 0.108367060000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 44 coordinates: [ 0.750000000000000, 0.115564860000000, 0.108367060000000 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 45 coordinates: [ 0.250000000000000, 0.115564860000000, 0.441700393333333 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 46 coordinates: [ 0.750000000000000, 0.115564860000000, 0.441700393333333 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 47 coordinates: [ 0.250000000000000, 0.115564860000000, 0.775033726666667 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 48 coordinates: [ 0.750000000000000, 0.115564860000000, 0.775033726666667 ] mass: 118.710000 reduced_to: 43 - symbol: Sn # 49 coordinates: [ 0.133504720000000, 0.000000000000000, 0.010995290000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.633504720000000, 0.000000000000000, 0.010995290000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.133504720000000, 0.000000000000000, 0.344328623333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.633504720000000, 0.000000000000000, 0.344328623333333 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.133504720000000, 0.000000000000000, 0.677661956666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.633504720000000, 0.000000000000000, 0.677661956666667 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.366495280000000, 0.000000000000000, 0.010995290000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 56 coordinates: [ 0.866495280000000, 0.000000000000000, 0.010995290000000 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 57 coordinates: [ 0.366495280000000, 0.000000000000000, 0.344328623333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 58 coordinates: [ 0.866495280000000, 0.000000000000000, 0.344328623333333 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 59 coordinates: [ 0.366495280000000, 0.000000000000000, 0.677661956666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 60 coordinates: [ 0.866495280000000, 0.000000000000000, 0.677661956666667 ] mass: 118.710000 reduced_to: 55 - symbol: Sn # 61 coordinates: [ 0.383504720000000, 0.500000000000000, 0.322338043333333 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 62 coordinates: [ 0.883504720000000, 0.500000000000000, 0.322338043333333 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 63 coordinates: [ 0.383504720000000, 0.500000000000000, 0.655671376666667 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 64 coordinates: [ 0.883504720000000, 0.500000000000000, 0.655671376666667 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 65 coordinates: [ 0.383504720000000, 0.500000000000000, 0.989004710000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 66 coordinates: [ 0.883504720000000, 0.500000000000000, 0.989004710000000 ] mass: 118.710000 reduced_to: 61 - symbol: Sn # 67 coordinates: [ 0.116495280000000, 0.500000000000000, 0.322338043333333 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 68 coordinates: [ 0.616495280000000, 0.500000000000000, 0.322338043333333 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 69 coordinates: [ 0.116495280000000, 0.500000000000000, 0.655671376666667 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 70 coordinates: [ 0.616495280000000, 0.500000000000000, 0.655671376666667 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 71 coordinates: [ 0.116495280000000, 0.500000000000000, 0.989004710000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 72 coordinates: [ 0.616495280000000, 0.500000000000000, 0.989004710000000 ] mass: 118.710000 reduced_to: 67 - symbol: Sn # 73 coordinates: [ 0.000000000000000, 0.384435140000000, 0.224966273333333 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.500000000000000, 0.384435140000000, 0.224966273333333 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.000000000000000, 0.384435140000000, 0.558299606666667 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.500000000000000, 0.384435140000000, 0.558299606666667 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.000000000000000, 0.384435140000000, 0.891632940000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 78 coordinates: [ 0.500000000000000, 0.384435140000000, 0.891632940000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 79 coordinates: [ 0.000000000000000, 0.615564860000000, 0.224966273333333 ] mass: 118.710000 reduced_to: 79 - symbol: Sn # 80 coordinates: [ 0.500000000000000, 0.615564860000000, 0.224966273333333 ] mass: 118.710000 reduced_to: 79 - symbol: Sn # 81 coordinates: [ 0.000000000000000, 0.615564860000000, 0.558299606666667 ] mass: 118.710000 reduced_to: 79 - symbol: Sn # 82 coordinates: [ 0.500000000000000, 0.615564860000000, 0.558299606666667 ] mass: 118.710000 reduced_to: 79 - symbol: Sn # 83 coordinates: [ 0.000000000000000, 0.615564860000000, 0.891632940000000 ] mass: 118.710000 reduced_to: 79 - symbol: Sn # 84 coordinates: [ 0.500000000000000, 0.615564860000000, 0.891632940000000 ] mass: 118.710000 reduced_to: 79 - symbol: Au # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.227585346666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.227585346666667 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 87 coordinates: [ 0.250000000000000, 0.000000000000000, 0.560918680000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 88 coordinates: [ 0.750000000000000, 0.000000000000000, 0.560918680000000 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.894252013333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.894252013333333 ] mass: 196.966569 reduced_to: 85 - symbol: Au # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.105747986666667 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.105747986666667 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 93 coordinates: [ 0.000000000000000, 0.500000000000000, 0.439081320000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 94 coordinates: [ 0.500000000000000, 0.500000000000000, 0.439081320000000 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.772414653333333 ] mass: 196.966569 reduced_to: 91 - symbol: Au # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772414653333333 ] mass: 196.966569 reduced_to: 91born_effective_charge:- # 1 (Rb) - [ 1.299645200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.856913360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.744747190000000 ]- # 2 (Rb) - [ 1.299645200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.856913360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.744747190000000 ]- # 3 (Rb) - [ 0.477608780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.519268950000000, 0.065747340000000 ] - [ 0.000000000000000, 0.322777860000000, 0.974252750000000 ]- # 4 (Rb) - [ 0.477608780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.519268950000000, -0.065747340000000 ] - [ 0.000000000000000, -0.322777860000000, 0.974252750000000 ]- # 5 (Rb) - [ 0.477608780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.519268950000000, 0.065747340000000 ] - [ 0.000000000000000, 0.322777860000000, 0.974252750000000 ]- # 6 (Rb) - [ 0.477608780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.519268950000000, -0.065747340000000 ] - [ 0.000000000000000, -0.322777860000000, 0.974252750000000 ]- # 7 (Sn) - [ -1.164441620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.956560700000000, -0.141763510000000 ] - [ 0.000000000000000, 0.451501420000000, -1.049797730000000 ]- # 8 (Sn) - [ -1.164441620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.956560700000000, 0.141763510000000 ] - [ 0.000000000000000, -0.451501420000000, -1.049797730000000 ]- # 9 (Sn) - [ 0.617464840000000, 0.000000000000000, -0.146674450000000 ] - [ 0.000000000000000, -0.598953170000000, 0.000000000000000 ] - [ -1.361719070000000, 0.000000000000000, -2.295227430000000 ]- # 10 (Sn) - [ 0.617464840000000, 0.000000000000000, 0.146674450000000 ] - [ 0.000000000000000, -0.598953170000000, 0.000000000000000 ] - [ 1.361719070000000, 0.000000000000000, -2.295227430000000 ]- # 11 (Sn) - [ 0.617464840000000, 0.000000000000000, 0.146674450000000 ] - [ 0.000000000000000, -0.598953170000000, 0.000000000000000 ] - [ 1.361719070000000, 0.000000000000000, -2.295227430000000 ]- # 12 (Sn) - [ 0.617464840000000, 0.000000000000000, -0.146674450000000 ] - [ 0.000000000000000, -0.598953170000000, 0.000000000000000 ] - [ -1.361719070000000, 0.000000000000000, -2.295227430000000 ]- # 13 (Sn) - [ -1.164441620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.956560700000000, 0.141763510000000 ] - [ 0.000000000000000, -0.451501420000000, -1.049797730000000 ]- # 14 (Sn) - [ -1.164441620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.956560700000000, -0.141763510000000 ] - [ 0.000000000000000, 0.451501420000000, -1.049797730000000 ]- # 15 (Au) - [ -1.160909210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.784423510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.996797640000000 ]- # 16 (Au) - [ -1.160909210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.784423510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.996797640000000 ]dielectric_constant: - [ 7.366713040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.168124890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 30.719825130000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0197956000000000, 0.0000000000000000, -0.0912311300000000 ] - [ 0.0007544900000000, 0.0000000000000000, -0.0912053100000000 ] - [ -0.0002338500000000, 0.0000000000000000, -0.0912063500000000 ] - [ 0.0004497700000000, 0.0000000000000000, -0.0912050900000000 ] - [ -0.0002338400000000, 0.0000000000000000, -0.0912071800000000 ] - [ 0.0004497800000000, 0.0000000000000000, -0.0912062200000000 ] - [ 0.0000041900000000, 0.0000000000000000, 0.0912182700000000 ] - [ 0.0000044600000000, 0.0000000000000000, 0.0911950400000000 ] - [ -0.0000030600000000, 0.0000000000000000, 0.0912034300000000 ] - [ -0.0000030100000000, 0.0000000000000000, 0.0912098400000000 ] - 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