# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c62c621-1950-47bc-9b3b-5300dc3f4b48/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 Li7Br3O2 / I4/mmm (139) / materials id 28592](https://mdr.nims.go.jp/datasets/ba4dfb43-2087-4ff4-9157-f19b6fe4f885) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.955337610000000, 1.955337610000000, 10.671237180000000 ] # a - [ 1.955337610000000, -1.955337610000000, 10.671237180000000 ] # b - [ 1.955337610000000, 1.955337610000000, -10.671237180000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.093093600000000, 0.593093600000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.593093600000000, 0.093093600000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.906906400000000, 0.406906400000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.406906400000000, 0.906906400000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.180680460000000, 0.180680460000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.819319540000000, 0.819319540000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 8 coordinates: [ 0.907923190000000, 0.907923190000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.092076810000000, 0.092076810000000, 0.000000000000000 ] mass: 15.999400 - symbol: Br # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.689156800000000, 0.689156800000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.310843200000000, 0.310843200000000, 0.000000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.255710316951352, 0.046854923338889 ] # a* - [ 0.255710316951352, 0.000000000000000, 0.046854923338889 ] # b* - [ 0.255710316951352, 0.255710316951352, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.910675220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.910675220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.342474360000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.680680460000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.819319540000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.180680460000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.319319540000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: O # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907923190000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.592076810000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.407923190000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.092076810000000 ] mass: 15.999400 reduced_to: 16 - symbol: Br # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.689156800000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.810843200000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.189156800000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.310843200000000 ] mass: 79.904000 reduced_to: 21supercell: lattice: - [ 7.821350440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.821350440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.342474360000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.593093600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.906906400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.680680460000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.680680460000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.680680460000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.680680460000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.819319540000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.819319540000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.819319540000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.819319540000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.093093600000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 42 coordinates: [ 0.750000000000000, 0.000000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 43 coordinates: [ 0.250000000000000, 0.500000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 44 coordinates: [ 0.750000000000000, 0.500000000000000, 0.406906400000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.180680460000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.180680460000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.180680460000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.180680460000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.319319540000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.319319540000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.319319540000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.319319540000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 25 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.000000000000000, 0.907923190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.500000000000000, 0.000000000000000, 0.907923190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.907923190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.907923190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.592076810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.592076810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.592076810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.592076810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.407923190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.407923190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.407923190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.407923190000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.092076810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.092076810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.092076810000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.092076810000000 ] mass: 15.999400 reduced_to: 61 - symbol: Br # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.689156800000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.689156800000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.689156800000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.689156800000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.810843200000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.810843200000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.810843200000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.810843200000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.189156800000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.189156800000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.189156800000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.189156800000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.310843200000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.310843200000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.310843200000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.310843200000000 ] mass: 79.904000 reduced_to: 81born_effective_charge:- # 1 (Li) - [ 0.976633760000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.194600730000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.210018770000000 ]- # 2 (Li) - [ 1.194600730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.976633760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.210018770000000 ]- # 3 (Li) - [ 0.976633760000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.194600730000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.210018770000000 ]- # 4 (Li) - [ 1.194600730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.976633760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.210018770000000 ]- # 5 (Li) - [ 1.225728730000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.225728730000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.093780210000000 ]- # 6 (Li) - [ 1.225728730000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.225728730000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.093780210000000 ]- # 7 (Li) - [ 1.212523510000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.212523510000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 0.964983360000000 ]- # 8 (O) - [ -2.147998550000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.147998550000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.174797820000000 ]- # 9 (O) - [ -2.147998550000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.147998550000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -2.174797820000000 ]- # 10 (Br) - [ -1.204204320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.204204320000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.190788370000000 ]- # 11 (Br) - [ -1.253124280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.253124280000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.226117420000000 ]- # 12 (Br) - [ -1.253124280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.253124280000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.226117420000000 ]dielectric_constant: - [ 3.639768040000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.639768040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.628753570000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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