# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ccf908d8-5089-4836-8fe6-edc66d87ff4a/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 KTlBr4 / Pnna (52) / materials id 28048](https://mdr.nims.go.jp/datasets/6efc06d0-2fe4-436c-ae36-0e524fb4a002) ## 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: "Pnna" number: 52 Hall_symbol: "-P 2a 2bc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.953948920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.263518430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.444433350000001 ] # c points: - symbol: K # 1 coordinates: [ 0.179604190000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.320395810000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.820395810000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.679604190000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 - symbol: Br # 5 coordinates: [ 0.358883660000000, 0.194846920000000, 0.042282590000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.358883660000000, 0.305153080000000, 0.457717410000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.141116340000000, 0.694846920000000, 0.457717410000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.141116340000000, 0.805153080000000, 0.042282590000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.641116340000000, 0.805153080000000, 0.957717410000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.641116340000000, 0.694846920000000, 0.542282590000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.858883660000000, 0.305153080000000, 0.542282590000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.858883660000000, 0.194846920000000, 0.957717410000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.994010720000000, 0.045699750000000, 0.324886910000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.994010720000000, 0.454300250000000, 0.175113090000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.505989280000000, 0.545699750000000, 0.175113090000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.505989280000000, 0.954300250000000, 0.324886910000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.005989280000000, 0.954300250000000, 0.675113090000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.005989280000000, 0.545699750000000, 0.824886910000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.494010720000000, 0.454300250000000, 0.824886910000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.494010720000000, 0.045699750000000, 0.675113090000000 ] mass: 79.904000 - symbol: Tl # 21 coordinates: [ 0.750000000000000, 0.500000000000000, 0.676357230000000 ] mass: 204.383300 - symbol: Tl # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.823642770000000 ] mass: 204.383300 - symbol: Tl # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.323642770000000 ] mass: 204.383300 - symbol: Tl # 24 coordinates: [ 0.250000000000000, 0.000000000000000, 0.176357230000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.125723714102001, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.097432474722998, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.095744782554431 ] # c*unit_cell: lattice: - [ 7.953948920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.263518430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.444433350000001 ] # c points: - symbol: K # 1 coordinates: [ 0.179604190000000, 0.250000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.320395810000000, 0.750000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.820395810000000, 0.750000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.679604190000000, 0.250000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.358883660000000, 0.194846920000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.358883660000000, 0.305153080000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.141116340000000, 0.694846920000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.141116340000000, 0.805153080000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.641116340000000, 0.805153080000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.641116340000000, 0.694846920000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.858883660000000, 0.305153080000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.858883660000000, 0.194846920000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.994010720000000, 0.045699750000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.994010720000000, 0.454300250000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.505989280000000, 0.545699750000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.505989280000000, 0.954300250000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.005989280000000, 0.954300250000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.005989280000000, 0.545699750000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.494010720000000, 0.454300250000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.494010720000000, 0.045699750000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 20 - symbol: Tl # 21 coordinates: [ 0.750000000000000, 0.500000000000000, 0.676357230000000 ] mass: 204.383300 reduced_to: 21 - symbol: Tl # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.823642770000000 ] mass: 204.383300 reduced_to: 22 - symbol: Tl # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.323642770000000 ] mass: 204.383300 reduced_to: 23 - symbol: Tl # 24 coordinates: [ 0.250000000000000, 0.000000000000000, 0.176357230000000 ] mass: 204.383300 reduced_to: 24supercell: lattice: - [ 15.907897840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.527036859999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.444433350000001 ] # c points: - symbol: K # 1 coordinates: [ 0.089802095000000, 0.125000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.589802095000000, 0.125000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.089802095000000, 0.625000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.589802095000000, 0.625000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.160197905000000, 0.375000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.660197905000000, 0.375000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.160197905000000, 0.875000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.660197905000000, 0.875000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.410197905000000, 0.375000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.910197905000000, 0.375000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.410197905000000, 0.875000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.910197905000000, 0.875000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.339802095000000, 0.125000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.839802095000000, 0.125000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 15 coordinates: [ 0.339802095000000, 0.625000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 16 coordinates: [ 0.839802095000000, 0.625000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 13 - symbol: Br # 17 coordinates: [ 0.179441830000000, 0.097423460000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.679441830000000, 0.097423460000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.179441830000000, 0.597423460000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 20 coordinates: [ 0.679441830000000, 0.597423460000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 21 coordinates: [ 0.179441830000000, 0.152576540000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.679441830000000, 0.152576540000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.179441830000000, 0.652576540000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 24 coordinates: [ 0.679441830000000, 0.652576540000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 25 coordinates: [ 0.070558170000000, 0.347423460000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.570558170000000, 0.347423460000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.070558170000000, 0.847423460000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 28 coordinates: [ 0.570558170000000, 0.847423460000000, 0.457717410000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 29 coordinates: [ 0.070558170000000, 0.402576540000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.570558170000000, 0.402576540000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.070558170000000, 0.902576540000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 32 coordinates: [ 0.570558170000000, 0.902576540000000, 0.042282590000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 33 coordinates: [ 0.320558170000000, 0.402576540000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.820558170000000, 0.402576540000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.320558170000000, 0.902576540000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.820558170000000, 0.902576540000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.320558170000000, 0.347423460000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.820558170000000, 0.347423460000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.320558170000000, 0.847423460000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 40 coordinates: [ 0.820558170000000, 0.847423460000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 41 coordinates: [ 0.429441830000000, 0.152576540000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.929441830000000, 0.152576540000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.429441830000000, 0.652576540000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.929441830000000, 0.652576540000000, 0.542282590000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.429441830000000, 0.097423460000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 46 coordinates: [ 0.929441830000000, 0.097423460000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 47 coordinates: [ 0.429441830000000, 0.597423460000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 48 coordinates: [ 0.929441830000000, 0.597423460000000, 0.957717410000000 ] mass: 79.904000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.497005360000000, 0.022849875000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.997005360000000, 0.022849875000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.497005360000000, 0.522849875000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.997005360000000, 0.522849875000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.497005360000000, 0.227150125000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.997005360000000, 0.227150125000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.497005360000000, 0.727150125000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.997005360000000, 0.727150125000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.252994640000000, 0.272849875000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.752994640000000, 0.272849875000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.252994640000000, 0.772849875000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.752994640000000, 0.772849875000000, 0.175113090000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.252994640000000, 0.477150125000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.752994640000000, 0.477150125000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.252994640000000, 0.977150125000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.752994640000000, 0.977150125000000, 0.324886910000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.002994640000000, 0.477150125000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.502994640000000, 0.477150125000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.002994640000000, 0.977150125000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.502994640000000, 0.977150125000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.002994640000000, 0.272849875000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.502994640000000, 0.272849875000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.002994640000000, 0.772849875000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.502994640000000, 0.772849875000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.247005360000000, 0.227150125000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.747005360000000, 0.227150125000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.247005360000000, 0.727150125000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.747005360000000, 0.727150125000000, 0.824886910000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.247005360000000, 0.022849875000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.747005360000000, 0.022849875000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.247005360000000, 0.522849875000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.747005360000000, 0.522849875000000, 0.675113090000000 ] mass: 79.904000 reduced_to: 77 - symbol: Tl # 81 coordinates: [ 0.375000000000000, 0.250000000000000, 0.676357230000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 82 coordinates: [ 0.875000000000000, 0.250000000000000, 0.676357230000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 83 coordinates: [ 0.375000000000000, 0.750000000000000, 0.676357230000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 84 coordinates: [ 0.875000000000000, 0.750000000000000, 0.676357230000000 ] mass: 204.383300 reduced_to: 81 - symbol: Tl # 85 coordinates: [ 0.375000000000000, 0.000000000000000, 0.823642770000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 86 coordinates: [ 0.875000000000000, 0.000000000000000, 0.823642770000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 87 coordinates: [ 0.375000000000000, 0.500000000000000, 0.823642770000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 88 coordinates: [ 0.875000000000000, 0.500000000000000, 0.823642770000000 ] mass: 204.383300 reduced_to: 85 - symbol: Tl # 89 coordinates: [ 0.125000000000000, 0.250000000000000, 0.323642770000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 90 coordinates: [ 0.625000000000000, 0.250000000000000, 0.323642770000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 91 coordinates: [ 0.125000000000000, 0.750000000000000, 0.323642770000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 92 coordinates: [ 0.625000000000000, 0.750000000000000, 0.323642770000000 ] mass: 204.383300 reduced_to: 89 - symbol: Tl # 93 coordinates: [ 0.125000000000000, 0.000000000000000, 0.176357230000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 94 coordinates: [ 0.625000000000000, 0.000000000000000, 0.176357230000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 95 coordinates: [ 0.125000000000000, 0.500000000000000, 0.176357230000000 ] mass: 204.383300 reduced_to: 93 - symbol: Tl # 96 coordinates: [ 0.625000000000000, 0.500000000000000, 0.176357230000000 ] mass: 204.383300 reduced_to: 93born_effective_charge:- # 1 (K) - [ 1.455900250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.240249960000000, -0.273229910000000 ] - [ 0.000000000000000, -0.187780480000000, 1.187547160000000 ]- # 2 (K) - [ 1.455900250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.240249960000000, 0.273229910000000 ] - [ 0.000000000000000, 0.187780480000000, 1.187547160000000 ]- # 3 (K) - [ 1.455900250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.240249960000000, -0.273229910000000 ] - [ 0.000000000000000, -0.187780480000000, 1.187547160000000 ]- # 4 (K) - [ 1.455900250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.240249960000000, 0.273229910000000 ] - [ 0.000000000000000, 0.187780480000000, 1.187547160000000 ]- # 5 (Br) - [ -0.741107780000000, -0.154261780000000, -0.025770630000000 ] - [ -0.216685690000000, -1.042923120000000, 0.339233810000000 ] - [ 0.032873350000000, 0.400401690000000, -0.992090530000000 ]- # 6 (Br) - [ -0.741107780000000, 0.154261780000000, 0.025770630000000 ] - [ 0.216685690000000, -1.042923120000000, 0.339233810000000 ] - [ -0.032873350000000, 0.400401690000000, -0.992090530000000 ]- # 7 (Br) - [ -0.741107780000000, 0.154261780000000, -0.025770630000000 ] - [ 0.216685690000000, -1.042923120000000, -0.339233810000000 ] - [ 0.032873350000000, -0.400401690000000, -0.992090530000000 ]- # 8 (Br) - [ -0.741107780000000, -0.154261780000000, 0.025770630000000 ] - [ -0.216685690000000, -1.042923120000000, -0.339233810000000 ] - [ -0.032873350000000, -0.400401690000000, -0.992090530000000 ]- # 9 (Br) - [ -0.741107780000000, -0.154261780000000, -0.025770630000000 ] - [ -0.216685690000000, -1.042923120000000, 0.339233810000000 ] - [ 0.032873350000000, 0.400401690000000, -0.992090530000000 ]- # 10 (Br) - [ -0.741107780000000, 0.154261780000000, 0.025770630000000 ] - [ 0.216685690000000, -1.042923120000000, 0.339233810000000 ] - [ -0.032873350000000, 0.400401690000000, -0.992090530000000 ]- # 11 (Br) - [ -0.741107780000000, 0.154261780000000, -0.025770630000000 ] - [ 0.216685690000000, -1.042923120000000, -0.339233810000000 ] - [ 0.032873350000000, -0.400401690000000, -0.992090530000000 ]- # 12 (Br) - [ -0.741107780000000, -0.154261780000000, 0.025770630000000 ] - [ -0.216685690000000, -1.042923120000000, -0.339233810000000 ] - [ -0.032873350000000, -0.400401690000000, -0.992090530000000 ]- # 13 (Br) - [ -1.439853280000000, 0.206000640000000, 0.490551180000000 ] - [ 0.386404570000000, -0.850500270000000, -0.266450230000000 ] - [ 0.623814630000000, -0.178565580000000, -0.933566890000000 ]- # 14 (Br) - [ -1.439853280000000, -0.206000640000000, -0.490551180000000 ] - [ -0.386404570000000, -0.850500270000000, -0.266450230000000 ] - [ -0.623814630000000, -0.178565580000000, -0.933566890000000 ]- # 15 (Br) - [ -1.439853280000000, -0.206000640000000, 0.490551180000000 ] - [ -0.386404570000000, -0.850500270000000, 0.266450230000000 ] - [ 0.623814630000000, 0.178565580000000, -0.933566890000000 ]- # 16 (Br) - [ -1.439853280000000, 0.206000640000000, -0.490551180000000 ] - [ 0.386404570000000, -0.850500270000000, 0.266450230000000 ] - [ -0.623814630000000, 0.178565580000000, -0.933566890000000 ]- # 17 (Br) - [ -1.439853280000000, 0.206000640000000, 0.490551180000000 ] - [ 0.386404570000000, -0.850500270000000, -0.266450230000000 ] - [ 0.623814630000000, -0.178565580000000, -0.933566890000000 ]- # 18 (Br) - [ -1.439853280000000, -0.206000640000000, -0.490551180000000 ] - 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