# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7562aa26-fc71-4c58-9667-fd9bdc5bdfd1/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 K2ZnBr4 / P2_1/m (11) / materials id 23495](https://mdr.nims.go.jp/datasets/584afccc-a944-4820-8985-472654aed0cd) ## 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: "P2_1/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.217612790000000, 0.000000000000000, 0.010304180000000 ] # a - [ 0.000000000000000, 7.380302210000000, 0.000000000000000 ] # b - [ -2.944229410000000, 0.000000000000000, 8.623858070000001 ] # c points: - symbol: K # 1 coordinates: [ 0.771541200000000, 0.250000000000000, 0.571698060000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.228458800000000, 0.750000000000000, 0.428301940000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.713528760000000, 0.250000000000000, 0.049245460000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.286471240000000, 0.750000000000000, 0.950754540000000 ] mass: 39.098300 - symbol: Zn # 5 coordinates: [ 0.282907780000000, 0.250000000000000, 0.204495700000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.717092220000000, 0.750000000000000, 0.795504300000000 ] mass: 65.380000 - symbol: Br # 7 coordinates: [ 0.104893040000000, 0.250000000000000, 0.932339700000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.895106960000000, 0.750000000000000, 0.067660300000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.082380950000000, 0.250000000000000, 0.368717220000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.917619050000000, 0.750000000000000, 0.631282780000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.503484590000000, 0.995731790000000, 0.264836610000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.496515410000000, 0.495731790000000, 0.735163390000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.496515410000000, 0.004268210000000, 0.735163390000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.503484590000000, 0.504268210000000, 0.264836610000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.138482468042421, 0.000000000000000, 0.047278625398328 ] # a* - [ 0.000000000000000, 0.135495806478635, 0.000000000000000 ] # b* - [ -0.000165465185764, 0.000000000000000, 0.115900890810201 ] # c*unit_cell: lattice: - [ 7.217612790000000, 0.000000000000000, 0.010304180000000 ] # a - [ 0.000000000000000, 7.380302210000000, 0.000000000000000 ] # b - [ -2.944229410000000, 0.000000000000000, 8.623858070000001 ] # c points: - symbol: K # 1 coordinates: [ 0.771541200000000, 0.250000000000000, 0.571698060000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.228458800000000, 0.750000000000000, 0.428301940000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.713528760000000, 0.250000000000000, 0.049245460000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.286471240000000, 0.750000000000000, 0.950754540000000 ] mass: 39.098300 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.282907780000000, 0.250000000000000, 0.204495700000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.717092220000000, 0.750000000000000, 0.795504300000000 ] mass: 65.380000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.104893040000000, 0.250000000000000, 0.932339700000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.895106960000000, 0.750000000000000, 0.067660300000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.082380950000000, 0.250000000000000, 0.368717220000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.917619050000000, 0.750000000000000, 0.631282780000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.503484590000000, 0.995731790000000, 0.264836610000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.496515410000000, 0.495731790000000, 0.735163390000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.496515410000000, 0.004268210000000, 0.735163390000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.503484590000000, 0.504268210000000, 0.264836610000000 ] mass: 79.904000 reduced_to: 14supercell: lattice: - [ 14.435225579999999, 0.000000000000000, 0.020608360000000 ] # a - [ 0.000000000000000, 14.760604420000000, 0.000000000000000 ] # b - [ -5.888458820000000, 0.000000000000000, 17.247716140000001 ] # c points: - symbol: K # 1 coordinates: [ 0.385770600000000, 0.125000000000000, 0.285849030000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.885770600000000, 0.125000000000000, 0.285849030000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.385770600000000, 0.625000000000000, 0.285849030000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.885770600000000, 0.625000000000000, 0.285849030000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.385770600000000, 0.125000000000000, 0.785849030000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.885770600000000, 0.125000000000000, 0.785849030000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 7 coordinates: [ 0.385770600000000, 0.625000000000000, 0.785849030000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.885770600000000, 0.625000000000000, 0.785849030000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 9 coordinates: [ 0.114229400000000, 0.375000000000000, 0.214150970000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.614229400000000, 0.375000000000000, 0.214150970000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.114229400000000, 0.875000000000000, 0.214150970000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 12 coordinates: [ 0.614229400000000, 0.875000000000000, 0.214150970000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 13 coordinates: [ 0.114229400000000, 0.375000000000000, 0.714150970000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 14 coordinates: [ 0.614229400000000, 0.375000000000000, 0.714150970000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 15 coordinates: [ 0.114229400000000, 0.875000000000000, 0.714150970000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 16 coordinates: [ 0.614229400000000, 0.875000000000000, 0.714150970000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 17 coordinates: [ 0.356764380000000, 0.125000000000000, 0.024622730000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.856764380000000, 0.125000000000000, 0.024622730000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 19 coordinates: [ 0.356764380000000, 0.625000000000000, 0.024622730000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 20 coordinates: [ 0.856764380000000, 0.625000000000000, 0.024622730000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 21 coordinates: [ 0.356764380000000, 0.125000000000000, 0.524622730000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 22 coordinates: [ 0.856764380000000, 0.125000000000000, 0.524622730000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 23 coordinates: [ 0.356764380000000, 0.625000000000000, 0.524622730000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 24 coordinates: [ 0.856764380000000, 0.625000000000000, 0.524622730000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 25 coordinates: [ 0.143235620000000, 0.375000000000000, 0.475377270000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 26 coordinates: [ 0.643235620000000, 0.375000000000000, 0.475377270000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 27 coordinates: [ 0.143235620000000, 0.875000000000000, 0.475377270000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 28 coordinates: [ 0.643235620000000, 0.875000000000000, 0.475377270000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 29 coordinates: [ 0.143235620000000, 0.375000000000000, 0.975377270000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 30 coordinates: [ 0.643235620000000, 0.375000000000000, 0.975377270000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 31 coordinates: [ 0.143235620000000, 0.875000000000000, 0.975377270000000 ] mass: 39.098300 reduced_to: 25 - symbol: K # 32 coordinates: [ 0.643235620000000, 0.875000000000000, 0.975377270000000 ] mass: 39.098300 reduced_to: 25 - symbol: Zn # 33 coordinates: [ 0.141453890000000, 0.125000000000000, 0.102247850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.641453890000000, 0.125000000000000, 0.102247850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.141453890000000, 0.625000000000000, 0.102247850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.641453890000000, 0.625000000000000, 0.102247850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.141453890000000, 0.125000000000000, 0.602247850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.641453890000000, 0.125000000000000, 0.602247850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.141453890000000, 0.625000000000000, 0.602247850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.641453890000000, 0.625000000000000, 0.602247850000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.358546110000000, 0.375000000000000, 0.397752150000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.858546110000000, 0.375000000000000, 0.397752150000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.358546110000000, 0.875000000000000, 0.397752150000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.858546110000000, 0.875000000000000, 0.397752150000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.358546110000000, 0.375000000000000, 0.897752150000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 46 coordinates: [ 0.858546110000000, 0.375000000000000, 0.897752150000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 47 coordinates: [ 0.358546110000000, 0.875000000000000, 0.897752150000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 48 coordinates: [ 0.858546110000000, 0.875000000000000, 0.897752150000000 ] mass: 65.380000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.052446520000000, 0.125000000000000, 0.466169850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.552446520000000, 0.125000000000000, 0.466169850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.052446520000000, 0.625000000000000, 0.466169850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.552446520000000, 0.625000000000000, 0.466169850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.052446520000000, 0.125000000000000, 0.966169850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.552446520000000, 0.125000000000000, 0.966169850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.052446520000000, 0.625000000000000, 0.966169850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.552446520000000, 0.625000000000000, 0.966169850000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.447553480000000, 0.375000000000000, 0.033830150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.947553480000000, 0.375000000000000, 0.033830150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.447553480000000, 0.875000000000000, 0.033830150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.947553480000000, 0.875000000000000, 0.033830150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.447553480000000, 0.375000000000000, 0.533830150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.947553480000000, 0.375000000000000, 0.533830150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.447553480000000, 0.875000000000000, 0.533830150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.947553480000000, 0.875000000000000, 0.533830150000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 65 coordinates: [ 0.041190475000000, 0.125000000000000, 0.184358610000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.541190475000000, 0.125000000000000, 0.184358610000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.041190475000000, 0.625000000000000, 0.184358610000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.541190475000000, 0.625000000000000, 0.184358610000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.041190475000000, 0.125000000000000, 0.684358610000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.541190475000000, 0.125000000000000, 0.684358610000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.041190475000000, 0.625000000000000, 0.684358610000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.541190475000000, 0.625000000000000, 0.684358610000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.458809525000000, 0.375000000000000, 0.315641390000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.958809525000000, 0.375000000000000, 0.315641390000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.458809525000000, 0.875000000000000, 0.315641390000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.958809525000000, 0.875000000000000, 0.315641390000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.458809525000000, 0.375000000000000, 0.815641390000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.958809525000000, 0.375000000000000, 0.815641390000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.458809525000000, 0.875000000000000, 0.815641390000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.958809525000000, 0.875000000000000, 0.815641390000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.251742295000000, 0.497865895000000, 0.132418305000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.751742295000000, 0.497865895000000, 0.132418305000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.251742295000000, 0.997865895000000, 0.132418305000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.751742295000000, 0.997865895000000, 0.132418305000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.251742295000000, 0.497865895000000, 0.632418305000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 86 coordinates: [ 0.751742295000000, 0.497865895000000, 0.632418305000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 87 coordinates: [ 0.251742295000000, 0.997865895000000, 0.632418305000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 88 coordinates: [ 0.751742295000000, 0.997865895000000, 0.632418305000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 89 coordinates: [ 0.248257705000000, 0.247865895000000, 0.367581695000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.748257705000000, 0.247865895000000, 0.367581695000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.248257705000000, 0.747865895000000, 0.367581695000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.748257705000000, 0.747865895000000, 0.367581695000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.248257705000000, 0.247865895000000, 0.867581695000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 94 coordinates: [ 0.748257705000000, 0.247865895000000, 0.867581695000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 95 coordinates: [ 0.248257705000000, 0.747865895000000, 0.867581695000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 96 coordinates: [ 0.748257705000000, 0.747865895000000, 0.867581695000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 97 coordinates: [ 0.248257705000000, 0.002134105000000, 0.367581695000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.748257705000000, 0.002134105000000, 0.367581695000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.248257705000000, 0.502134105000000, 0.367581695000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.748257705000000, 0.502134105000000, 0.367581695000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.248257705000000, 0.002134105000000, 0.867581695000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.748257705000000, 0.002134105000000, 0.867581695000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.248257705000000, 0.502134105000000, 0.867581695000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 104 coordinates: [ 0.748257705000000, 0.502134105000000, 0.867581695000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 105 coordinates: [ 0.251742295000000, 0.252134105000000, 0.132418305000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.751742295000000, 0.252134105000000, 0.132418305000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.251742295000000, 0.752134105000000, 0.132418305000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.751742295000000, 0.752134105000000, 0.132418305000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.251742295000000, 0.252134105000000, 0.632418305000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 110 coordinates: [ 0.751742295000000, 0.252134105000000, 0.632418305000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 111 coordinates: [ 0.251742295000000, 0.752134105000000, 0.632418305000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 112 coordinates: [ 0.751742295000000, 0.752134105000000, 0.632418305000000 ] mass: 79.904000 reduced_to: 105born_effective_charge:- # 1 (K) - [ 1.200947200000000, 0.000000000000000, 0.041164530000000 ] - [ 0.000000000000000, 1.225759290000000, 0.000000000000000 ] - [ -0.022521430000000, 0.000000000000000, 1.432479250000000 ]- # 2 (K) - [ 1.200947200000000, 0.000000000000000, 0.041164530000000 ] - [ 0.000000000000000, 1.225759290000000, 0.000000000000000 ] - [ -0.022521430000000, 0.000000000000000, 1.432479250000000 ]- # 3 (K) - [ 1.278658520000000, 0.000000000000000, -0.081244210000000 ] - [ 0.000000000000000, 1.160278180000000, 0.000000000000000 ] - [ -0.012734520000000, 0.000000000000000, 1.092292060000000 ]- # 4 (K) - [ 1.278658520000000, 0.000000000000000, -0.081244210000000 ] - [ 0.000000000000000, 1.160278180000000, 0.000000000000000 ] - [ -0.012734520000000, 0.000000000000000, 1.092292060000000 ]- # 5 (Zn) - [ 1.726923090000000, 0.000000000000000, -0.025791360000000 ] - [ 0.000000000000000, 1.712042270000000, 0.000000000000000 ] - [ -0.021717450000000, 0.000000000000000, 1.748582860000000 ]- # 6 (Zn) - [ 1.726923090000000, 0.000000000000000, -0.025791360000000 ] - [ 0.000000000000000, 1.712042270000000, 0.000000000000000 ] - [ -0.021717450000000, 0.000000000000000, 1.748582860000000 ]- # 7 (Br) - [ -0.891469990000000, 0.000000000000000, -0.229254870000000 ] - [ 0.000000000000000, -0.778830570000000, 0.000000000000000 ] - [ -0.246679600000000, 0.000000000000000, -1.485891560000000 ]- # 8 (Br) - [ -0.891469990000000, 0.000000000000000, -0.229254870000000 ] - [ 0.000000000000000, -0.778830570000000, 0.000000000000000 ] - [ -0.246679600000000, 0.000000000000000, -1.485891560000000 ]- # 9 (Br) - [ -1.376704050000000, 0.000000000000000, 0.388853290000000 ] - [ 0.000000000000000, -0.777282180000000, 0.000000000000000 ] - [ 0.392123660000000, 0.000000000000000, -1.055138810000000 ]- # 10 (Br) - [ -1.376704050000000, 0.000000000000000, 0.388853290000000 ] - [ 0.000000000000000, -0.777282180000000, 0.000000000000000 ] - 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