# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ada475e-8024-4474-864a-c49d8900e6dd/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 K3Sn4Au / Pmmn (59) / materials id 18500](https://mdr.nims.go.jp/datasets/935458a8-be15-4e8d-8fd7-fd60fc2d31ae) ## 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.588394370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.712339289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.539426630000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.545315840000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.454684160000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.750557060000000, 0.819980630000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.249442940000000, 0.819980630000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.749442940000000, 0.180019370000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.250557060000000, 0.180019370000000 ] mass: 39.098300 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.879499330000000, 0.323073550000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.120500670000000, 0.323073550000000 ] mass: 118.710000 - symbol: Sn # 9 coordinates: [ 0.253293630000000, 0.000000000000000, 0.031433860000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.746706370000000, 0.000000000000000, 0.031433860000000 ] mass: 118.710000 - symbol: Sn # 11 coordinates: [ 0.753293630000000, 0.500000000000000, 0.968566140000000 ] mass: 118.710000 - symbol: Sn # 12 coordinates: [ 0.246706370000000, 0.500000000000000, 0.968566140000000 ] mass: 118.710000 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.379499330000000, 0.676926450000000 ] mass: 118.710000 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.620500670000000, 0.676926450000000 ] mass: 118.710000 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.682385650000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.317614350000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.151782049440371, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.078663727988022, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152918605342622 ] # c*unit_cell: lattice: - [ 6.588394370000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.712339289999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.539426630000000 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.545315840000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.454684160000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.750557060000000, 0.819980630000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.249442940000000, 0.819980630000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.749442940000000, 0.180019370000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.000000000000000, 0.250557060000000, 0.180019370000000 ] mass: 39.098300 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.879499330000000, 0.323073550000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.120500670000000, 0.323073550000000 ] mass: 118.710000 reduced_to: 8 - symbol: Sn # 9 coordinates: [ 0.253293630000000, 0.000000000000000, 0.031433860000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.746706370000000, 0.000000000000000, 0.031433860000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.753293630000000, 0.500000000000000, 0.968566140000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.246706370000000, 0.500000000000000, 0.968566140000000 ] mass: 118.710000 reduced_to: 12 - symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.379499330000000, 0.676926450000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.000000000000000, 0.620500670000000, 0.676926450000000 ] mass: 118.710000 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.682385650000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.317614350000000 ] mass: 196.966569 reduced_to: 16supercell: lattice: - [ 13.176788739999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 25.424678579999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.078853260000001 ] # c points: - symbol: K # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.272657920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.272657920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.272657920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.272657920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.772657920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.772657920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.772657920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.772657920000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.227342080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.227342080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.227342080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.227342080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.727342080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.727342080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.727342080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.727342080000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.250000000000000, 0.375278530000000, 0.409990315000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.750000000000000, 0.375278530000000, 0.409990315000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.250000000000000, 0.875278530000000, 0.409990315000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.750000000000000, 0.875278530000000, 0.409990315000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.250000000000000, 0.375278530000000, 0.909990315000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.750000000000000, 0.375278530000000, 0.909990315000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.250000000000000, 0.875278530000000, 0.909990315000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.750000000000000, 0.875278530000000, 0.909990315000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.250000000000000, 0.124721470000000, 0.409990315000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.750000000000000, 0.124721470000000, 0.409990315000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.250000000000000, 0.624721470000000, 0.409990315000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.750000000000000, 0.624721470000000, 0.409990315000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.250000000000000, 0.124721470000000, 0.909990315000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.750000000000000, 0.124721470000000, 0.909990315000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.250000000000000, 0.624721470000000, 0.909990315000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.750000000000000, 0.624721470000000, 0.909990315000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 33 coordinates: [ 0.000000000000000, 0.374721470000000, 0.090009685000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.500000000000000, 0.374721470000000, 0.090009685000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.000000000000000, 0.874721470000000, 0.090009685000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 36 coordinates: [ 0.500000000000000, 0.874721470000000, 0.090009685000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 37 coordinates: [ 0.000000000000000, 0.374721470000000, 0.590009685000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 38 coordinates: [ 0.500000000000000, 0.374721470000000, 0.590009685000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 39 coordinates: [ 0.000000000000000, 0.874721470000000, 0.590009685000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 40 coordinates: [ 0.500000000000000, 0.874721470000000, 0.590009685000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 41 coordinates: [ 0.000000000000000, 0.125278530000000, 0.090009685000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.500000000000000, 0.125278530000000, 0.090009685000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.625278530000000, 0.090009685000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 44 coordinates: [ 0.500000000000000, 0.625278530000000, 0.090009685000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 45 coordinates: [ 0.000000000000000, 0.125278530000000, 0.590009685000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 46 coordinates: [ 0.500000000000000, 0.125278530000000, 0.590009685000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 47 coordinates: [ 0.000000000000000, 0.625278530000000, 0.590009685000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 48 coordinates: [ 0.500000000000000, 0.625278530000000, 0.590009685000000 ] mass: 39.098300 reduced_to: 41 - symbol: Sn # 49 coordinates: [ 0.250000000000000, 0.439749665000000, 0.161536775000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 50 coordinates: [ 0.750000000000000, 0.439749665000000, 0.161536775000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 51 coordinates: [ 0.250000000000000, 0.939749665000000, 0.161536775000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 52 coordinates: [ 0.750000000000000, 0.939749665000000, 0.161536775000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 53 coordinates: [ 0.250000000000000, 0.439749665000000, 0.661536775000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 54 coordinates: [ 0.750000000000000, 0.439749665000000, 0.661536775000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 55 coordinates: [ 0.250000000000000, 0.939749665000000, 0.661536775000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 56 coordinates: [ 0.750000000000000, 0.939749665000000, 0.661536775000000 ] mass: 118.710000 reduced_to: 49 - symbol: Sn # 57 coordinates: [ 0.250000000000000, 0.060250335000000, 0.161536775000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 58 coordinates: [ 0.750000000000000, 0.060250335000000, 0.161536775000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 59 coordinates: [ 0.250000000000000, 0.560250335000000, 0.161536775000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 60 coordinates: [ 0.750000000000000, 0.560250335000000, 0.161536775000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 61 coordinates: [ 0.250000000000000, 0.060250335000000, 0.661536775000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 62 coordinates: [ 0.750000000000000, 0.060250335000000, 0.661536775000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 63 coordinates: [ 0.250000000000000, 0.560250335000000, 0.661536775000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 64 coordinates: [ 0.750000000000000, 0.560250335000000, 0.661536775000000 ] mass: 118.710000 reduced_to: 57 - symbol: Sn # 65 coordinates: [ 0.126646815000000, 0.000000000000000, 0.015716930000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 66 coordinates: [ 0.626646815000000, 0.000000000000000, 0.015716930000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 67 coordinates: [ 0.126646815000000, 0.500000000000000, 0.015716930000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 68 coordinates: [ 0.626646815000000, 0.500000000000000, 0.015716930000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 69 coordinates: [ 0.126646815000000, 0.000000000000000, 0.515716930000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 70 coordinates: [ 0.626646815000000, 0.000000000000000, 0.515716930000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 71 coordinates: [ 0.126646815000000, 0.500000000000000, 0.515716930000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 72 coordinates: [ 0.626646815000000, 0.500000000000000, 0.515716930000000 ] mass: 118.710000 reduced_to: 65 - symbol: Sn # 73 coordinates: [ 0.373353185000000, 0.000000000000000, 0.015716930000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 74 coordinates: [ 0.873353185000000, 0.000000000000000, 0.015716930000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 75 coordinates: [ 0.373353185000000, 0.500000000000000, 0.015716930000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 76 coordinates: [ 0.873353185000000, 0.500000000000000, 0.015716930000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 77 coordinates: [ 0.373353185000000, 0.000000000000000, 0.515716930000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 78 coordinates: [ 0.873353185000000, 0.000000000000000, 0.515716930000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 79 coordinates: [ 0.373353185000000, 0.500000000000000, 0.515716930000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 80 coordinates: [ 0.873353185000000, 0.500000000000000, 0.515716930000000 ] mass: 118.710000 reduced_to: 73 - symbol: Sn # 81 coordinates: [ 0.376646815000000, 0.250000000000000, 0.484283070000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 82 coordinates: [ 0.876646815000000, 0.250000000000000, 0.484283070000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 83 coordinates: [ 0.376646815000000, 0.750000000000000, 0.484283070000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 84 coordinates: [ 0.876646815000000, 0.750000000000000, 0.484283070000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 85 coordinates: [ 0.376646815000000, 0.250000000000000, 0.984283070000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 86 coordinates: [ 0.876646815000000, 0.250000000000000, 0.984283070000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 87 coordinates: [ 0.376646815000000, 0.750000000000000, 0.984283070000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 88 coordinates: [ 0.876646815000000, 0.750000000000000, 0.984283070000000 ] mass: 118.710000 reduced_to: 81 - symbol: Sn # 89 coordinates: [ 0.123353185000000, 0.250000000000000, 0.484283070000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 90 coordinates: [ 0.623353185000000, 0.250000000000000, 0.484283070000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 91 coordinates: [ 0.123353185000000, 0.750000000000000, 0.484283070000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 92 coordinates: [ 0.623353185000000, 0.750000000000000, 0.484283070000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 93 coordinates: [ 0.123353185000000, 0.250000000000000, 0.984283070000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 94 coordinates: [ 0.623353185000000, 0.250000000000000, 0.984283070000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 95 coordinates: [ 0.123353185000000, 0.750000000000000, 0.984283070000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 96 coordinates: [ 0.623353185000000, 0.750000000000000, 0.984283070000000 ] mass: 118.710000 reduced_to: 89 - symbol: Sn # 97 coordinates: [ 0.000000000000000, 0.189749665000000, 0.338463225000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 98 coordinates: [ 0.500000000000000, 0.189749665000000, 0.338463225000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 99 coordinates: [ 0.000000000000000, 0.689749665000000, 0.338463225000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 100 coordinates: [ 0.500000000000000, 0.689749665000000, 0.338463225000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 101 coordinates: [ 0.000000000000000, 0.189749665000000, 0.838463225000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 102 coordinates: [ 0.500000000000000, 0.189749665000000, 0.838463225000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 103 coordinates: [ 0.000000000000000, 0.689749665000000, 0.838463225000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 104 coordinates: [ 0.500000000000000, 0.689749665000000, 0.838463225000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 105 coordinates: [ 0.000000000000000, 0.310250335000000, 0.338463225000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 106 coordinates: [ 0.500000000000000, 0.310250335000000, 0.338463225000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 107 coordinates: [ 0.000000000000000, 0.810250335000000, 0.338463225000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 108 coordinates: [ 0.500000000000000, 0.810250335000000, 0.338463225000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 109 coordinates: [ 0.000000000000000, 0.310250335000000, 0.838463225000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 110 coordinates: [ 0.500000000000000, 0.310250335000000, 0.838463225000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 111 coordinates: [ 0.000000000000000, 0.810250335000000, 0.838463225000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 112 coordinates: [ 0.500000000000000, 0.810250335000000, 0.838463225000000 ] mass: 118.710000 reduced_to: 105 - symbol: Au # 113 coordinates: [ 0.250000000000000, 0.000000000000000, 0.341192825000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.750000000000000, 0.000000000000000, 0.341192825000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 115 coordinates: [ 0.250000000000000, 0.500000000000000, 0.341192825000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 116 coordinates: [ 0.750000000000000, 0.500000000000000, 0.341192825000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 117 coordinates: [ 0.250000000000000, 0.000000000000000, 0.841192825000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 118 coordinates: [ 0.750000000000000, 0.000000000000000, 0.841192825000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 119 coordinates: [ 0.250000000000000, 0.500000000000000, 0.841192825000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 120 coordinates: [ 0.750000000000000, 0.500000000000000, 0.841192825000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.158807175000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.158807175000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.158807175000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.158807175000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.658807175000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.658807175000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.658807175000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.658807175000000 ] mass: 196.966569 reduced_to: 121born_effective_charge:- # 1 (K) - [ 1.067557190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.847716680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.468663470000000 ]- # 2 (K) - [ 1.067557190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.847716680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.468663470000000 ]- # 3 (K) - [ 0.325103140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.480073280000000, 0.094420190000000 ] - [ 0.000000000000000, 0.344014350000000, 0.896694610000000 ]- # 4 (K) - [ 0.325103140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.480073280000000, -0.094420190000000 ] - [ 0.000000000000000, -0.344014350000000, 0.896694610000000 ]- # 5 (K) - [ 0.325103140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.480073280000000, 0.094420190000000 ] - [ 0.000000000000000, 0.344014350000000, 0.896694610000000 ]- # 6 (K) - [ 0.325103140000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.480073280000000, -0.094420190000000 ] - [ 0.000000000000000, -0.344014350000000, 0.896694610000000 ]- # 7 (Sn) - [ -1.493751740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.888460330000000, -0.257257920000000 ] - [ 0.000000000000000, 0.370161900000000, -0.521023070000000 ]- # 8 (Sn) - [ -1.493751740000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.888460330000000, 0.257257920000000 ] - [ 0.000000000000000, -0.370161900000000, -0.521023070000000 ]- # 9 (Sn) - [ 1.208558720000000, 0.000000000000000, -0.762051690000000 ] - [ 0.000000000000000, -0.590852570000000, 0.000000000000000 ] - [ -1.605945870000000, 0.000000000000000, -2.506728980000000 ]- # 10 (Sn) - [ 1.208558720000000, 0.000000000000000, 0.762051690000000 ] - [ 0.000000000000000, -0.590852570000000, 0.000000000000000 ] - [ 1.605945870000000, 0.000000000000000, -2.506728980000000 ]- # 11 (Sn) - [ 1.208558720000000, 0.000000000000000, 0.762051690000000 ] - [ 0.000000000000000, -0.590852570000000, 0.000000000000000 ] - [ 1.605945870000000, 0.000000000000000, -2.506728980000000 ]- # 12 (Sn) - [ 1.208558720000000, 0.000000000000000, -0.762051690000000 ] - [ 0.000000000000000, -0.590852570000000, 0.000000000000000 ] - [ -1.605945870000000, 0.000000000000000, -2.506728980000000 ]- # 13 (Sn) - 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