# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e8870adc-0b98-45e1-bd77-04d2c17286f2/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 Li2ZnBr4 / Pnma (62) / materials id 28829](https://mdr.nims.go.jp/datasets/48b3a145-a10c-41fc-8ced-176505182a25) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 13.460023780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.783348040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.384781630000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.264871140000000, 0.250000000000000, 0.499334470000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.235128860000000, 0.750000000000000, 0.999334470000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.735128860000000, 0.750000000000000, 0.500665530000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.764871140000000, 0.250000000000000, 0.000665530000000 ] mass: 6.941000 - symbol: Zn # 9 coordinates: [ 0.087061270000000, 0.250000000000000, 0.091522470000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.412938730000000, 0.750000000000000, 0.591522470000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.912938730000000, 0.750000000000000, 0.908477530000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.587061270000000, 0.250000000000000, 0.408477530000000 ] mass: 65.380000 - symbol: Br # 13 coordinates: [ 0.089445680000000, 0.250000000000000, 0.719811890000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.410554320000000, 0.750000000000000, 0.219811890000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.910554320000000, 0.750000000000000, 0.280188110000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.589445680000000, 0.250000000000000, 0.780188110000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.423875870000000, 0.250000000000000, 0.248867910000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.076124130000000, 0.750000000000000, 0.748867910000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.576124130000000, 0.750000000000000, 0.751132090000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.923875870000000, 0.250000000000000, 0.251132090000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.166943760000000, 0.494035950000000, 0.253838170000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.333056240000000, 0.505964050000000, 0.753838170000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.833056240000000, 0.994035950000000, 0.746161830000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.666943760000000, 0.005964050000000, 0.246161830000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.833056240000000, 0.505964050000000, 0.746161830000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.666943760000000, 0.494035950000000, 0.246161830000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.166943760000000, 0.005964050000000, 0.253838170000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.333056240000000, 0.994035950000000, 0.753838170000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.074294073795462, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.128479414624763, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.156622427821388 ] # c*unit_cell: lattice: - [ 13.460023780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.783348040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.384781630000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.264871140000000, 0.250000000000000, 0.499334470000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.235128860000000, 0.750000000000000, 0.999334470000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.735128860000000, 0.750000000000000, 0.500665530000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.764871140000000, 0.250000000000000, 0.000665530000000 ] mass: 6.941000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.087061270000000, 0.250000000000000, 0.091522470000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.412938730000000, 0.750000000000000, 0.591522470000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.912938730000000, 0.750000000000000, 0.908477530000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.587061270000000, 0.250000000000000, 0.408477530000000 ] mass: 65.380000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.089445680000000, 0.250000000000000, 0.719811890000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.410554320000000, 0.750000000000000, 0.219811890000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.910554320000000, 0.750000000000000, 0.280188110000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.589445680000000, 0.250000000000000, 0.780188110000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.423875870000000, 0.250000000000000, 0.248867910000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.076124130000000, 0.750000000000000, 0.748867910000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.576124130000000, 0.750000000000000, 0.751132090000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.923875870000000, 0.250000000000000, 0.251132090000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.166943760000000, 0.494035950000000, 0.253838170000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.333056240000000, 0.505964050000000, 0.753838170000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.833056240000000, 0.994035950000000, 0.746161830000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.666943760000000, 0.005964050000000, 0.246161830000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.833056240000000, 0.505964050000000, 0.746161830000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.666943760000000, 0.494035950000000, 0.246161830000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.166943760000000, 0.005964050000000, 0.253838170000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.333056240000000, 0.994035950000000, 0.753838170000000 ] mass: 79.904000 reduced_to: 28supercell: lattice: - [ 13.460023780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.566696080000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.769563260000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.264871140000000, 0.125000000000000, 0.249667235000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.264871140000000, 0.625000000000000, 0.249667235000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.264871140000000, 0.125000000000000, 0.749667235000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.264871140000000, 0.625000000000000, 0.749667235000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.235128860000000, 0.375000000000000, 0.499667235000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.235128860000000, 0.875000000000000, 0.499667235000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.235128860000000, 0.375000000000000, 0.999667235000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.235128860000000, 0.875000000000000, 0.999667235000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.735128860000000, 0.375000000000000, 0.250332765000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.735128860000000, 0.875000000000000, 0.250332765000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.735128860000000, 0.375000000000000, 0.750332765000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.735128860000000, 0.875000000000000, 0.750332765000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.764871140000000, 0.125000000000000, 0.000332765000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.764871140000000, 0.625000000000000, 0.000332765000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.764871140000000, 0.125000000000000, 0.500332765000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.764871140000000, 0.625000000000000, 0.500332765000000 ] mass: 6.941000 reduced_to: 29 - symbol: Zn # 33 coordinates: [ 0.087061270000000, 0.125000000000000, 0.045761235000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.087061270000000, 0.625000000000000, 0.045761235000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.087061270000000, 0.125000000000000, 0.545761235000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.087061270000000, 0.625000000000000, 0.545761235000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.412938730000000, 0.375000000000000, 0.295761235000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.412938730000000, 0.875000000000000, 0.295761235000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.412938730000000, 0.375000000000000, 0.795761235000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.412938730000000, 0.875000000000000, 0.795761235000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.912938730000000, 0.375000000000000, 0.454238765000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 42 coordinates: [ 0.912938730000000, 0.875000000000000, 0.454238765000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 43 coordinates: [ 0.912938730000000, 0.375000000000000, 0.954238765000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 44 coordinates: [ 0.912938730000000, 0.875000000000000, 0.954238765000000 ] mass: 65.380000 reduced_to: 41 - symbol: Zn # 45 coordinates: [ 0.587061270000000, 0.125000000000000, 0.204238765000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 46 coordinates: [ 0.587061270000000, 0.625000000000000, 0.204238765000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 47 coordinates: [ 0.587061270000000, 0.125000000000000, 0.704238765000000 ] mass: 65.380000 reduced_to: 45 - symbol: Zn # 48 coordinates: [ 0.587061270000000, 0.625000000000000, 0.704238765000000 ] mass: 65.380000 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.089445680000000, 0.125000000000000, 0.359905945000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.089445680000000, 0.625000000000000, 0.359905945000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.089445680000000, 0.125000000000000, 0.859905945000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.089445680000000, 0.625000000000000, 0.859905945000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.410554320000000, 0.375000000000000, 0.109905945000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.410554320000000, 0.875000000000000, 0.109905945000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.410554320000000, 0.375000000000000, 0.609905945000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.410554320000000, 0.875000000000000, 0.609905945000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.910554320000000, 0.375000000000000, 0.140094055000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.910554320000000, 0.875000000000000, 0.140094055000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.910554320000000, 0.375000000000000, 0.640094055000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.910554320000000, 0.875000000000000, 0.640094055000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.589445680000000, 0.125000000000000, 0.390094055000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.589445680000000, 0.625000000000000, 0.390094055000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.589445680000000, 0.125000000000000, 0.890094055000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.589445680000000, 0.625000000000000, 0.890094055000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.423875870000000, 0.125000000000000, 0.124433955000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.423875870000000, 0.625000000000000, 0.124433955000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.423875870000000, 0.125000000000000, 0.624433955000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.423875870000000, 0.625000000000000, 0.624433955000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.076124130000000, 0.375000000000000, 0.374433955000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.076124130000000, 0.875000000000000, 0.374433955000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.076124130000000, 0.375000000000000, 0.874433955000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.076124130000000, 0.875000000000000, 0.874433955000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.576124130000000, 0.375000000000000, 0.375566045000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.576124130000000, 0.875000000000000, 0.375566045000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.576124130000000, 0.375000000000000, 0.875566045000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.576124130000000, 0.875000000000000, 0.875566045000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.923875870000000, 0.125000000000000, 0.125566045000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.923875870000000, 0.625000000000000, 0.125566045000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.923875870000000, 0.125000000000000, 0.625566045000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.923875870000000, 0.625000000000000, 0.625566045000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.166943760000000, 0.247017975000000, 0.126919085000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.166943760000000, 0.747017975000000, 0.126919085000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.166943760000000, 0.247017975000000, 0.626919085000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.166943760000000, 0.747017975000000, 0.626919085000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.333056240000000, 0.252982025000000, 0.376919085000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.333056240000000, 0.752982025000000, 0.376919085000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.333056240000000, 0.252982025000000, 0.876919085000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.333056240000000, 0.752982025000000, 0.876919085000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.833056240000000, 0.497017975000000, 0.373080915000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.833056240000000, 0.997017975000000, 0.373080915000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.833056240000000, 0.497017975000000, 0.873080915000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.833056240000000, 0.997017975000000, 0.873080915000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.666943760000000, 0.002982025000000, 0.123080915000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.666943760000000, 0.502982025000000, 0.123080915000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.666943760000000, 0.002982025000000, 0.623080915000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.666943760000000, 0.502982025000000, 0.623080915000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 97 coordinates: [ 0.833056240000000, 0.252982025000000, 0.373080915000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.833056240000000, 0.752982025000000, 0.373080915000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.833056240000000, 0.252982025000000, 0.873080915000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.833056240000000, 0.752982025000000, 0.873080915000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.666943760000000, 0.247017975000000, 0.123080915000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 102 coordinates: [ 0.666943760000000, 0.747017975000000, 0.123080915000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 103 coordinates: [ 0.666943760000000, 0.247017975000000, 0.623080915000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 104 coordinates: [ 0.666943760000000, 0.747017975000000, 0.623080915000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 105 coordinates: [ 0.166943760000000, 0.002982025000000, 0.126919085000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.166943760000000, 0.502982025000000, 0.126919085000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.166943760000000, 0.002982025000000, 0.626919085000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.166943760000000, 0.502982025000000, 0.626919085000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.333056240000000, 0.497017975000000, 0.376919085000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.333056240000000, 0.997017975000000, 0.376919085000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.333056240000000, 0.497017975000000, 0.876919085000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.333056240000000, 0.997017975000000, 0.876919085000000 ] mass: 79.904000 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.080470020000000, -0.188589230000000, -0.063083290000000 ] - [ -0.142164290000000, 1.228429660000000, 0.099655640000000 ] - [ 0.055397430000000, -0.058509550000000, 1.286450170000000 ]- # 2 (Li) - [ 1.080470020000000, -0.188589230000000, 0.063083290000000 ] - [ -0.142164290000000, 1.228429660000000, -0.099655640000000 ] - [ -0.055397430000000, 0.058509550000000, 1.286450170000000 ]- # 3 (Li) - [ 1.080470020000000, 0.188589230000000, -0.063083290000000 ] - [ 0.142164290000000, 1.228429660000000, -0.099655640000000 ] - [ 0.055397430000000, 0.058509550000000, 1.286450170000000 ]- # 4 (Li) - [ 1.080470020000000, 0.188589230000000, 0.063083290000000 ] - [ 0.142164290000000, 1.228429660000000, 0.099655640000000 ] - [ -0.055397430000000, -0.058509550000000, 1.286450170000000 ]- # 5 (Li) - [ 1.423211930000000, 0.000000000000000, 0.038828250000000 ] - [ 0.000000000000000, 1.249393750000000, 0.000000000000000 ] - [ -0.047997170000000, 0.000000000000000, 1.223119570000000 ]- # 6 (Li) - [ 1.423211930000000, 0.000000000000000, -0.038828250000000 ] - [ 0.000000000000000, 1.249393750000000, 0.000000000000000 ] - [ 0.047997170000000, 0.000000000000000, 1.223119570000000 ]- # 7 (Li) - [ 1.423211930000000, 0.000000000000000, 0.038828250000000 ] - [ 0.000000000000000, 1.249393750000000, 0.000000000000000 ] - [ -0.047997170000000, 0.000000000000000, 1.223119570000000 ]- # 8 (Li) - [ 1.423211930000000, 0.000000000000000, -0.038828250000000 ] - [ 0.000000000000000, 1.249393750000000, 0.000000000000000 ] - [ 0.047997170000000, 0.000000000000000, 1.223119570000000 ]- # 9 (Zn) - [ 1.724144090000000, 0.000000000000000, -0.016320080000000 ] - [ 0.000000000000000, 1.808845490000000, 0.000000000000000 ] - [ -0.000526940000000, 0.000000000000000, 2.173102500000000 ]- # 10 (Zn) - [ 1.724144090000000, 0.000000000000000, 0.016320080000000 ] - [ 0.000000000000000, 1.808845490000000, 0.000000000000000 ] - [ 0.000526940000000, 0.000000000000000, 2.173102500000000 ]- # 11 (Zn) - [ 1.724144090000000, 0.000000000000000, -0.016320080000000 ] - [ 0.000000000000000, 1.808845490000000, 0.000000000000000 ] - [ -0.000526940000000, 0.000000000000000, 2.173102500000000 ]- # 12 (Zn) - [ 1.724144090000000, 0.000000000000000, 0.016320080000000 ] - [ 0.000000000000000, 1.808845490000000, 0.000000000000000 ] - [ 0.000526940000000, 0.000000000000000, 2.173102500000000 ]- # 13 (Br) - [ -0.820052080000000, 0.000000000000000, -0.010734870000000 ] - [ 0.000000000000000, -0.783759400000000, 0.000000000000000 ] - [ -0.010439230000000, 0.000000000000000, -1.669461070000000 ]- # 14 (Br) - [ -0.820052080000000, 0.000000000000000, 0.010734870000000 ] - [ 0.000000000000000, -0.783759400000000, 0.000000000000000 ] - [ 0.010439230000000, 0.000000000000000, -1.669461070000000 ]- # 15 (Br) - [ -0.820052080000000, 0.000000000000000, -0.010734870000000 ] - [ 0.000000000000000, -0.783759400000000, 0.000000000000000 ] - [ -0.010439230000000, 0.000000000000000, -1.669461070000000 ]- # 16 (Br) - [ -0.820052080000000, 0.000000000000000, 0.010734870000000 ] - [ 0.000000000000000, -0.783759400000000, 0.000000000000000 ] - [ 0.010439230000000, 0.000000000000000, -1.669461070000000 ]- # 17 (Br) - [ -1.452164100000000, 0.000000000000000, -0.026827990000000 ] - [ 0.000000000000000, -0.789706770000000, 0.000000000000000 ] - [ 0.050369290000000, 0.000000000000000, -1.005780920000000 ]- # 18 (Br) - [ -1.452164100000000, 0.000000000000000, 0.026827990000000 ] - [ 0.000000000000000, -0.789706770000000, 0.000000000000000 ] - [ -0.050369290000000, 0.000000000000000, -1.005780920000000 ]- # 19 (Br) - [ -1.452164100000000, 0.000000000000000, -0.026827990000000 ] - [ 0.000000000000000, -0.789706770000000, 0.000000000000000 ] - [ 0.050369290000000, 0.000000000000000, -1.005780920000000 ]- # 20 (Br) - [ -1.452164100000000, 0.000000000000000, 0.026827990000000 ] - [ 0.000000000000000, -0.789706770000000, 0.000000000000000 ] - [ -0.050369290000000, 0.000000000000000, -1.005780920000000 ]- # 21 (Br) - [ -0.977804930000000, -0.233810280000000, -0.028156100000000 ] - [ -0.282390090000000, -1.356601360000000, -0.026062940000000 ] - [ -0.007556730000000, 0.037231140000000, -1.003715120000000 ]- # 22 (Br) - [ -0.977804930000000, -0.233810280000000, 0.028156100000000 ] - [ -0.282390090000000, -1.356601360000000, 0.026062940000000 ] - [ 0.007556730000000, -0.037231140000000, -1.003715120000000 ]- # 23 (Br) - [ -0.977804930000000, 0.233810280000000, -0.028156100000000 ] - [ 0.282390090000000, -1.356601360000000, 0.026062940000000 ] - [ -0.007556730000000, -0.037231140000000, -1.003715120000000 ]- # 24 (Br) - [ -0.977804930000000, 0.233810280000000, 0.028156100000000 ] - [ 0.282390090000000, -1.356601360000000, -0.026062940000000 ] - [ 0.007556730000000, 0.037231140000000, -1.003715120000000 ]- # 25 (Br) - [ -0.977804930000000, -0.233810280000000, -0.028156100000000 ] - [ -0.282390090000000, -1.356601360000000, -0.026062940000000 ] - [ -0.007556730000000, 0.037231140000000, -1.003715120000000 ]- # 26 (Br) - [ -0.977804930000000, -0.233810280000000, 0.028156100000000 ] - [ -0.282390090000000, -1.356601360000000, 0.026062940000000 ] - [ 0.007556730000000, -0.037231140000000, -1.003715120000000 ]- # 27 (Br) - [ -0.977804930000000, 0.233810280000000, -0.028156100000000 ] - [ 0.282390090000000, -1.356601360000000, 0.026062940000000 ] - [ -0.007556730000000, -0.037231140000000, -1.003715120000000 ]- # 28 (Br) - [ -0.977804930000000, 0.233810280000000, 0.028156100000000 ] - [ 0.282390090000000, -1.356601360000000, -0.026062940000000 ] - [ 0.007556730000000, 0.037231140000000, -1.003715120000000 ]dielectric_constant: - [ 3.571708850000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.541449170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.751649690000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0114531700000000, 0.0032260300000000, -0.0002868600000000 ] - [ -0.0001869700000000, -0.0000474300000000, -0.0001485300000000 ] - 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[ 0.0032261900000000, -0.0165533400000000, -0.0012420000000000 ] - [ -0.0000475300000000, 0.0004948800000000, 0.0000528900000000 ] - [ 0.0001782800000000, -0.0005713300000000, -0.0000699100000000 ] - [ -0.0000265700000000, 0.0003133600000000, 0.0000350800000000 ] - [ -0.0000336100000000, -0.0001504500000000, 0.0000178000000000 ] - [ -0.0000358400000000, 0.0001966700000000, -0.0000085600000000 ] - [ -0.0000331200000000, -0.0001503400000000, 0.0000177700000000 ] - [ -0.0000359500000000, 0.0001967700000000, -0.0000085600000000 ] - [ 0.0000394400000000, 0.0016762600000000, -0.0000468200000000 ] - [ 0.0000386200000000, 0.0016877700000000, -0.0000463600000000 ] - [ 0.0000830700000000, 0.0001260700000000, -0.0000202500000000 ] - [ 0.0000831200000000, 0.0001258400000000, -0.0000202300000000 ] - [ 0.0000178100000000, -0.0000168500000000, 0.0000616500000000 ] - [ -0.0000928100000000, -0.0000332500000000, -0.0000556000000000 ] - [ -0.0000924100000000, -0.0000327400000000, -0.0000556900000000 ] - 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