# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ce1ac2e9-d6a6-48c9-af90-64ff509fb05a/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 SrThBr6 / Pmma (51) / materials id 29016](https://mdr.nims.go.jp/datasets/188ea4fd-a503-4ae5-8a7d-e9bfbfa8f07a) ## 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: "Pmma" number: 51 Hall_symbol: "-P 2a 2a"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.149067380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.355966830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.966361550000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.566824770000000, 0.500000000000000, 0.367567070000000 ] mass: 79.904000 - symbol: Br # 2 coordinates: [ 0.433175230000000, 0.500000000000000, 0.632432930000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.066824770000000, 0.500000000000000, 0.632432930000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.933175230000000, 0.500000000000000, 0.367567070000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.103728270000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.896271730000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.750000000000000, 0.000000000000000, 0.545766470000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.250000000000000, 0.000000000000000, 0.454233530000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.548398830000000, 0.000000000000000, 0.841176690000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.451601170000000, 0.000000000000000, 0.158823310000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.048398830000000, 0.000000000000000, 0.158823310000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.951601170000000, 0.000000000000000, 0.841176690000000 ] mass: 79.904000 - symbol: Sr # 13 coordinates: [ 0.750000000000000, 0.500000000000000, 0.731885630000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.250000000000000, 0.500000000000000, 0.268114370000000 ] mass: 87.620000 - symbol: Th # 15 coordinates: [ 0.750000000000000, 0.000000000000000, 0.272221620000000 ] mass: 232.038060 - symbol: Th # 16 coordinates: [ 0.250000000000000, 0.000000000000000, 0.727778380000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.109300758040761, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.229570159513818, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.083567590350803 ] # c*unit_cell: lattice: - [ 9.149067380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.355966830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.966361550000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.566824770000000, 0.500000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.433175230000000, 0.500000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.066824770000000, 0.500000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.933175230000000, 0.500000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.103728270000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.250000000000000, 0.500000000000000, 0.896271730000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.750000000000000, 0.000000000000000, 0.545766470000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.250000000000000, 0.000000000000000, 0.454233530000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.548398830000000, 0.000000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.451601170000000, 0.000000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.048398830000000, 0.000000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.951601170000000, 0.000000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 12 - symbol: Sr # 13 coordinates: [ 0.750000000000000, 0.500000000000000, 0.731885630000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.250000000000000, 0.500000000000000, 0.268114370000000 ] mass: 87.620000 reduced_to: 14 - symbol: Th # 15 coordinates: [ 0.750000000000000, 0.000000000000000, 0.272221620000000 ] mass: 232.038060 reduced_to: 15 - symbol: Th # 16 coordinates: [ 0.250000000000000, 0.000000000000000, 0.727778380000000 ] mass: 232.038060 reduced_to: 16supercell: lattice: - [ 18.298134760000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.423867319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.966361550000000 ] # c points: - symbol: Br # 1 coordinates: [ 0.283412385000000, 0.125000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.783412385000000, 0.125000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 3 coordinates: [ 0.283412385000000, 0.375000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 4 coordinates: [ 0.783412385000000, 0.375000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 5 coordinates: [ 0.283412385000000, 0.625000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 6 coordinates: [ 0.783412385000000, 0.625000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 7 coordinates: [ 0.283412385000000, 0.875000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 8 coordinates: [ 0.783412385000000, 0.875000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 1 - symbol: Br # 9 coordinates: [ 0.216587615000000, 0.125000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.716587615000000, 0.125000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 11 coordinates: [ 0.216587615000000, 0.375000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 12 coordinates: [ 0.716587615000000, 0.375000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 13 coordinates: [ 0.216587615000000, 0.625000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 14 coordinates: [ 0.716587615000000, 0.625000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 15 coordinates: [ 0.216587615000000, 0.875000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.716587615000000, 0.875000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 17 coordinates: [ 0.033412385000000, 0.125000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.533412385000000, 0.125000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.033412385000000, 0.375000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.533412385000000, 0.375000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.033412385000000, 0.625000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 22 coordinates: [ 0.533412385000000, 0.625000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 23 coordinates: [ 0.033412385000000, 0.875000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 24 coordinates: [ 0.533412385000000, 0.875000000000000, 0.632432930000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 25 coordinates: [ 0.466587615000000, 0.125000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.966587615000000, 0.125000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.466587615000000, 0.375000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.966587615000000, 0.375000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.466587615000000, 0.625000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 30 coordinates: [ 0.966587615000000, 0.625000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 31 coordinates: [ 0.466587615000000, 0.875000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 32 coordinates: [ 0.966587615000000, 0.875000000000000, 0.367567070000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 33 coordinates: [ 0.375000000000000, 0.125000000000000, 0.103728270000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.875000000000000, 0.125000000000000, 0.103728270000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.375000000000000, 0.375000000000000, 0.103728270000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.875000000000000, 0.375000000000000, 0.103728270000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.375000000000000, 0.625000000000000, 0.103728270000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.875000000000000, 0.625000000000000, 0.103728270000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.375000000000000, 0.875000000000000, 0.103728270000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.875000000000000, 0.875000000000000, 0.103728270000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.896271730000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.896271730000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.125000000000000, 0.375000000000000, 0.896271730000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.625000000000000, 0.375000000000000, 0.896271730000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.125000000000000, 0.625000000000000, 0.896271730000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 46 coordinates: [ 0.625000000000000, 0.625000000000000, 0.896271730000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 47 coordinates: [ 0.125000000000000, 0.875000000000000, 0.896271730000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 48 coordinates: [ 0.625000000000000, 0.875000000000000, 0.896271730000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.375000000000000, 0.000000000000000, 0.545766470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.875000000000000, 0.000000000000000, 0.545766470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.375000000000000, 0.250000000000000, 0.545766470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.875000000000000, 0.250000000000000, 0.545766470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.375000000000000, 0.500000000000000, 0.545766470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.875000000000000, 0.500000000000000, 0.545766470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.375000000000000, 0.750000000000000, 0.545766470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.875000000000000, 0.750000000000000, 0.545766470000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.125000000000000, 0.000000000000000, 0.454233530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.625000000000000, 0.000000000000000, 0.454233530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.125000000000000, 0.250000000000000, 0.454233530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.625000000000000, 0.250000000000000, 0.454233530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.125000000000000, 0.500000000000000, 0.454233530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.625000000000000, 0.500000000000000, 0.454233530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.125000000000000, 0.750000000000000, 0.454233530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.625000000000000, 0.750000000000000, 0.454233530000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 65 coordinates: [ 0.274199415000000, 0.000000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.774199415000000, 0.000000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.274199415000000, 0.250000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.774199415000000, 0.250000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.274199415000000, 0.500000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.774199415000000, 0.500000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.274199415000000, 0.750000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.774199415000000, 0.750000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.225800585000000, 0.000000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.725800585000000, 0.000000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.225800585000000, 0.250000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.725800585000000, 0.250000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.225800585000000, 0.500000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.725800585000000, 0.500000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.225800585000000, 0.750000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.725800585000000, 0.750000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.024199415000000, 0.000000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.524199415000000, 0.000000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.024199415000000, 0.250000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.524199415000000, 0.250000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.024199415000000, 0.500000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.524199415000000, 0.500000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.024199415000000, 0.750000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.524199415000000, 0.750000000000000, 0.158823310000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.475800585000000, 0.000000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.975800585000000, 0.000000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.475800585000000, 0.250000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.975800585000000, 0.250000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.475800585000000, 0.500000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 94 coordinates: [ 0.975800585000000, 0.500000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 95 coordinates: [ 0.475800585000000, 0.750000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 96 coordinates: [ 0.975800585000000, 0.750000000000000, 0.841176690000000 ] mass: 79.904000 reduced_to: 89 - symbol: Sr # 97 coordinates: [ 0.375000000000000, 0.125000000000000, 0.731885630000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.875000000000000, 0.125000000000000, 0.731885630000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.375000000000000, 0.375000000000000, 0.731885630000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.875000000000000, 0.375000000000000, 0.731885630000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.375000000000000, 0.625000000000000, 0.731885630000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.875000000000000, 0.625000000000000, 0.731885630000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.375000000000000, 0.875000000000000, 0.731885630000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.875000000000000, 0.875000000000000, 0.731885630000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.125000000000000, 0.125000000000000, 0.268114370000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.625000000000000, 0.125000000000000, 0.268114370000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.125000000000000, 0.375000000000000, 0.268114370000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.625000000000000, 0.375000000000000, 0.268114370000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.125000000000000, 0.625000000000000, 0.268114370000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 110 coordinates: [ 0.625000000000000, 0.625000000000000, 0.268114370000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 111 coordinates: [ 0.125000000000000, 0.875000000000000, 0.268114370000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 112 coordinates: [ 0.625000000000000, 0.875000000000000, 0.268114370000000 ] mass: 87.620000 reduced_to: 105 - symbol: Th # 113 coordinates: [ 0.375000000000000, 0.000000000000000, 0.272221620000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 114 coordinates: [ 0.875000000000000, 0.000000000000000, 0.272221620000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 115 coordinates: [ 0.375000000000000, 0.250000000000000, 0.272221620000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 116 coordinates: [ 0.875000000000000, 0.250000000000000, 0.272221620000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 117 coordinates: [ 0.375000000000000, 0.500000000000000, 0.272221620000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 118 coordinates: [ 0.875000000000000, 0.500000000000000, 0.272221620000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 119 coordinates: [ 0.375000000000000, 0.750000000000000, 0.272221620000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 120 coordinates: [ 0.875000000000000, 0.750000000000000, 0.272221620000000 ] mass: 232.038060 reduced_to: 113 - symbol: Th # 121 coordinates: [ 0.125000000000000, 0.000000000000000, 0.727778380000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 122 coordinates: [ 0.625000000000000, 0.000000000000000, 0.727778380000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 123 coordinates: [ 0.125000000000000, 0.250000000000000, 0.727778380000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 124 coordinates: [ 0.625000000000000, 0.250000000000000, 0.727778380000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 125 coordinates: [ 0.125000000000000, 0.500000000000000, 0.727778380000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 126 coordinates: [ 0.625000000000000, 0.500000000000000, 0.727778380000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 127 coordinates: [ 0.125000000000000, 0.750000000000000, 0.727778380000000 ] mass: 232.038060 reduced_to: 121 - symbol: Th # 128 coordinates: [ 0.625000000000000, 0.750000000000000, 0.727778380000000 ] mass: 232.038060 reduced_to: 121born_effective_charge:- # 1 (Br) - [ -1.318096920000000, 0.000000000000000, 0.187439640000000 ] - [ 0.000000000000000, -1.868241390000000, 0.000000000000000 ] - [ 0.229548840000000, 0.000000000000000, -0.498818250000000 ]- # 2 (Br) - [ -1.318096920000000, 0.000000000000000, 0.187439640000000 ] - [ 0.000000000000000, -1.868241390000000, 0.000000000000000 ] - [ 0.229548840000000, 0.000000000000000, -0.498818250000000 ]- # 3 (Br) - 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