# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63cfee13-113f-4b6e-a439-02c13dd5a6f8/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 CsI2Br / Pnma (62) / materials id 27662](https://mdr.nims.go.jp/datasets/9eba665a-c7c0-4fc7-ab40-f21edcff12ae) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.665355000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.573110360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.690429399999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166578680000000, 0.250000000000000, 0.952678210000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.833421320000000, 0.750000000000000, 0.047321790000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.333421320000000, 0.750000000000000, 0.452678210000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.666578680000000, 0.250000000000000, 0.547321790000000 ] mass: 132.905452 - symbol: I # 5 coordinates: [ 0.629894040000000, 0.250000000000000, 0.052639110000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.370105960000000, 0.750000000000000, 0.947360890000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.870105960000000, 0.750000000000000, 0.552639110000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.129894040000000, 0.250000000000000, 0.447360890000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.423512540000000, 0.250000000000000, 0.236675470000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.576487460000000, 0.750000000000000, 0.763324530000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.076487460000000, 0.750000000000000, 0.736675470000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.923512540000000, 0.250000000000000, 0.263324530000000 ] mass: 126.904470 - symbol: Br # 13 coordinates: [ 0.835688510000000, 0.250000000000000, 0.868428520000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.164311490000000, 0.750000000000000, 0.131571480000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.664311490000000, 0.750000000000000, 0.368428520000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.335688510000000, 0.250000000000000, 0.631571480000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.093761529738110, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.152134977998452, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.103194601469363 ] # c*unit_cell: lattice: - [ 10.665355000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.573110360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.690429399999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.166578680000000, 0.250000000000000, 0.952678210000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.833421320000000, 0.750000000000000, 0.047321790000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.333421320000000, 0.750000000000000, 0.452678210000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.666578680000000, 0.250000000000000, 0.547321790000000 ] mass: 132.905452 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.629894040000000, 0.250000000000000, 0.052639110000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.370105960000000, 0.750000000000000, 0.947360890000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.870105960000000, 0.750000000000000, 0.552639110000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.129894040000000, 0.250000000000000, 0.447360890000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.423512540000000, 0.250000000000000, 0.236675470000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.576487460000000, 0.750000000000000, 0.763324530000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.076487460000000, 0.750000000000000, 0.736675470000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.923512540000000, 0.250000000000000, 0.263324530000000 ] mass: 126.904470 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.835688510000000, 0.250000000000000, 0.868428520000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.164311490000000, 0.750000000000000, 0.131571480000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.664311490000000, 0.750000000000000, 0.368428520000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.335688510000000, 0.250000000000000, 0.631571480000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 21.330710000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.146220720000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.380858799999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.083289340000000, 0.125000000000000, 0.476339105000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.583289340000000, 0.125000000000000, 0.476339105000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.083289340000000, 0.625000000000000, 0.476339105000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.583289340000000, 0.625000000000000, 0.476339105000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.083289340000000, 0.125000000000000, 0.976339105000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.583289340000000, 0.125000000000000, 0.976339105000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.083289340000000, 0.625000000000000, 0.976339105000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.583289340000000, 0.625000000000000, 0.976339105000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 9 coordinates: [ 0.416710660000000, 0.375000000000000, 0.023660895000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.916710660000000, 0.375000000000000, 0.023660895000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.416710660000000, 0.875000000000000, 0.023660895000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 12 coordinates: [ 0.916710660000000, 0.875000000000000, 0.023660895000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 13 coordinates: [ 0.416710660000000, 0.375000000000000, 0.523660895000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 14 coordinates: [ 0.916710660000000, 0.375000000000000, 0.523660895000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 15 coordinates: [ 0.416710660000000, 0.875000000000000, 0.523660895000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 16 coordinates: [ 0.916710660000000, 0.875000000000000, 0.523660895000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 17 coordinates: [ 0.166710660000000, 0.375000000000000, 0.226339105000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.666710660000000, 0.375000000000000, 0.226339105000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 19 coordinates: [ 0.166710660000000, 0.875000000000000, 0.226339105000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 20 coordinates: [ 0.666710660000000, 0.875000000000000, 0.226339105000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 21 coordinates: [ 0.166710660000000, 0.375000000000000, 0.726339105000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 22 coordinates: [ 0.666710660000000, 0.375000000000000, 0.726339105000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 23 coordinates: [ 0.166710660000000, 0.875000000000000, 0.726339105000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 24 coordinates: [ 0.666710660000000, 0.875000000000000, 0.726339105000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 25 coordinates: [ 0.333289340000000, 0.125000000000000, 0.273660895000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 26 coordinates: [ 0.833289340000000, 0.125000000000000, 0.273660895000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 27 coordinates: [ 0.333289340000000, 0.625000000000000, 0.273660895000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 28 coordinates: [ 0.833289340000000, 0.625000000000000, 0.273660895000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 29 coordinates: [ 0.333289340000000, 0.125000000000000, 0.773660895000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 30 coordinates: [ 0.833289340000000, 0.125000000000000, 0.773660895000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 31 coordinates: [ 0.333289340000000, 0.625000000000000, 0.773660895000000 ] mass: 132.905452 reduced_to: 25 - symbol: Cs # 32 coordinates: [ 0.833289340000000, 0.625000000000000, 0.773660895000000 ] mass: 132.905452 reduced_to: 25 - symbol: I # 33 coordinates: [ 0.314947020000000, 0.125000000000000, 0.026319555000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 34 coordinates: [ 0.814947020000000, 0.125000000000000, 0.026319555000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 35 coordinates: [ 0.314947020000000, 0.625000000000000, 0.026319555000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 36 coordinates: [ 0.814947020000000, 0.625000000000000, 0.026319555000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 37 coordinates: [ 0.314947020000000, 0.125000000000000, 0.526319555000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 38 coordinates: [ 0.814947020000000, 0.125000000000000, 0.526319555000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 39 coordinates: [ 0.314947020000000, 0.625000000000000, 0.526319555000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 40 coordinates: [ 0.814947020000000, 0.625000000000000, 0.526319555000000 ] mass: 126.904470 reduced_to: 33 - symbol: I # 41 coordinates: [ 0.185052980000000, 0.375000000000000, 0.473680445000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.685052980000000, 0.375000000000000, 0.473680445000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.185052980000000, 0.875000000000000, 0.473680445000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.685052980000000, 0.875000000000000, 0.473680445000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.185052980000000, 0.375000000000000, 0.973680445000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 46 coordinates: [ 0.685052980000000, 0.375000000000000, 0.973680445000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 47 coordinates: [ 0.185052980000000, 0.875000000000000, 0.973680445000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 48 coordinates: [ 0.685052980000000, 0.875000000000000, 0.973680445000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 49 coordinates: [ 0.435052980000000, 0.375000000000000, 0.276319555000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.935052980000000, 0.375000000000000, 0.276319555000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.435052980000000, 0.875000000000000, 0.276319555000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.935052980000000, 0.875000000000000, 0.276319555000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.435052980000000, 0.375000000000000, 0.776319555000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.935052980000000, 0.375000000000000, 0.776319555000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.435052980000000, 0.875000000000000, 0.776319555000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.935052980000000, 0.875000000000000, 0.776319555000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.064947020000000, 0.125000000000000, 0.223680445000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.564947020000000, 0.125000000000000, 0.223680445000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.064947020000000, 0.625000000000000, 0.223680445000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.564947020000000, 0.625000000000000, 0.223680445000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.064947020000000, 0.125000000000000, 0.723680445000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 62 coordinates: [ 0.564947020000000, 0.125000000000000, 0.723680445000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 63 coordinates: [ 0.064947020000000, 0.625000000000000, 0.723680445000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 64 coordinates: [ 0.564947020000000, 0.625000000000000, 0.723680445000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 65 coordinates: [ 0.211756270000000, 0.125000000000000, 0.118337735000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.711756270000000, 0.125000000000000, 0.118337735000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.211756270000000, 0.625000000000000, 0.118337735000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.711756270000000, 0.625000000000000, 0.118337735000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.211756270000000, 0.125000000000000, 0.618337735000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.711756270000000, 0.125000000000000, 0.618337735000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.211756270000000, 0.625000000000000, 0.618337735000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.711756270000000, 0.625000000000000, 0.618337735000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.288243730000000, 0.375000000000000, 0.381662265000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.788243730000000, 0.375000000000000, 0.381662265000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.288243730000000, 0.875000000000000, 0.381662265000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.788243730000000, 0.875000000000000, 0.381662265000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.288243730000000, 0.375000000000000, 0.881662265000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.788243730000000, 0.375000000000000, 0.881662265000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.288243730000000, 0.875000000000000, 0.881662265000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.788243730000000, 0.875000000000000, 0.881662265000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.038243730000000, 0.375000000000000, 0.368337735000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.538243730000000, 0.375000000000000, 0.368337735000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.038243730000000, 0.875000000000000, 0.368337735000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.538243730000000, 0.875000000000000, 0.368337735000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.038243730000000, 0.375000000000000, 0.868337735000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.538243730000000, 0.375000000000000, 0.868337735000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.038243730000000, 0.875000000000000, 0.868337735000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.538243730000000, 0.875000000000000, 0.868337735000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.461756270000000, 0.125000000000000, 0.131662265000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.961756270000000, 0.125000000000000, 0.131662265000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.461756270000000, 0.625000000000000, 0.131662265000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.961756270000000, 0.625000000000000, 0.131662265000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.461756270000000, 0.125000000000000, 0.631662265000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.961756270000000, 0.125000000000000, 0.631662265000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.461756270000000, 0.625000000000000, 0.631662265000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.961756270000000, 0.625000000000000, 0.631662265000000 ] mass: 126.904470 reduced_to: 89 - symbol: Br # 97 coordinates: [ 0.417844255000000, 0.125000000000000, 0.434214260000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.917844255000000, 0.125000000000000, 0.434214260000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.417844255000000, 0.625000000000000, 0.434214260000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.917844255000000, 0.625000000000000, 0.434214260000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.417844255000000, 0.125000000000000, 0.934214260000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.917844255000000, 0.125000000000000, 0.934214260000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.417844255000000, 0.625000000000000, 0.934214260000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.917844255000000, 0.625000000000000, 0.934214260000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.082155745000000, 0.375000000000000, 0.065785740000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.582155745000000, 0.375000000000000, 0.065785740000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.082155745000000, 0.875000000000000, 0.065785740000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.582155745000000, 0.875000000000000, 0.065785740000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.082155745000000, 0.375000000000000, 0.565785740000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 110 coordinates: [ 0.582155745000000, 0.375000000000000, 0.565785740000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 111 coordinates: [ 0.082155745000000, 0.875000000000000, 0.565785740000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 112 coordinates: [ 0.582155745000000, 0.875000000000000, 0.565785740000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 113 coordinates: [ 0.332155745000000, 0.375000000000000, 0.184214260000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 114 coordinates: [ 0.832155745000000, 0.375000000000000, 0.184214260000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 115 coordinates: [ 0.332155745000000, 0.875000000000000, 0.184214260000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 116 coordinates: [ 0.832155745000000, 0.875000000000000, 0.184214260000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 117 coordinates: [ 0.332155745000000, 0.375000000000000, 0.684214260000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 118 coordinates: [ 0.832155745000000, 0.375000000000000, 0.684214260000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 119 coordinates: [ 0.332155745000000, 0.875000000000000, 0.684214260000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 120 coordinates: [ 0.832155745000000, 0.875000000000000, 0.684214260000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 121 coordinates: [ 0.167844255000000, 0.125000000000000, 0.315785740000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 122 coordinates: [ 0.667844255000000, 0.125000000000000, 0.315785740000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 123 coordinates: [ 0.167844255000000, 0.625000000000000, 0.315785740000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 124 coordinates: [ 0.667844255000000, 0.625000000000000, 0.315785740000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 125 coordinates: [ 0.167844255000000, 0.125000000000000, 0.815785740000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 126 coordinates: [ 0.667844255000000, 0.125000000000000, 0.815785740000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 127 coordinates: [ 0.167844255000000, 0.625000000000000, 0.815785740000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 128 coordinates: [ 0.667844255000000, 0.625000000000000, 0.815785740000000 ] mass: 79.904000 reduced_to: 121born_effective_charge:- # 1 (Cs) - [ 1.379512000000000, 0.000000000000000, 0.547587700000000 ] - [ 0.000000000000000, 1.419204350000000, 0.000000000000000 ] - [ -0.322159960000000, 0.000000000000000, 1.366713300000000 ]- # 2 (Cs) - [ 1.379512000000000, 0.000000000000000, 0.547587700000000 ] - [ 0.000000000000000, 1.419204350000000, 0.000000000000000 ] - [ -0.322159960000000, 0.000000000000000, 1.366713300000000 ]- # 3 (Cs) - [ 1.379512000000000, 0.000000000000000, -0.547587700000000 ] - [ 0.000000000000000, 1.419204350000000, 0.000000000000000 ] - [ 0.322159960000000, 0.000000000000000, 1.366713300000000 ]- # 4 (Cs) - [ 1.379512000000000, 0.000000000000000, -0.547587700000000 ] - [ 0.000000000000000, 1.419204350000000, 0.000000000000000 ] - [ 0.322159960000000, 0.000000000000000, 1.366713300000000 ]- # 5 (I) - [ 1.328944090000000, 0.000000000000000, -2.230280650000000 ] - [ 0.000000000000000, -0.315519340000000, 0.000000000000000 ] - [ -1.937403880000000, 0.000000000000000, 0.961451450000000 ]- # 6 (I) - [ 1.328944090000000, 0.000000000000000, -2.230280650000000 ] - [ 0.000000000000000, -0.315519340000000, 0.000000000000000 ] - [ -1.937403880000000, 0.000000000000000, 0.961451450000000 ]- # 7 (I) - [ 1.328944090000000, 0.000000000000000, 2.230280650000000 ] - [ 0.000000000000000, -0.315519340000000, 0.000000000000000 ] - [ 1.937403880000000, 0.000000000000000, 0.961451450000000 ]- # 8 (I) - [ 1.328944090000000, 0.000000000000000, 2.230280650000000 ] - [ 0.000000000000000, -0.315519340000000, 0.000000000000000 ] - [ 1.937403880000000, 0.000000000000000, 0.961451450000000 ]- # 9 (I) - 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