# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4f22e9b-a1fb-47d7-bab3-c9966d67ba78/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 CuHgSeBr / Pmma (51) / materials id 567720](https://mdr.nims.go.jp/datasets/ef1ecd48-3a19-4dd5-9124-7c9106d8f25c) ## 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: "Pmma" number: 51 Hall_symbol: "-P 2a 2a"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.751980430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.244644550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.774254370000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.614927060000000, 0.000000000000000, 0.220536480000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.885072940000000, 0.000000000000000, 0.220536480000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.114927060000000, 0.000000000000000, 0.779463520000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.385072940000000, 0.000000000000000, 0.779463520000000 ] mass: 63.546000 - symbol: Hg # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.792112950000000 ] mass: 200.590000 - symbol: Hg # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Hg # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.207887050000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 - symbol: Se # 9 coordinates: [ 0.007065390000000, 0.500000000000000, 0.757266320000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.992934610000000, 0.500000000000000, 0.242733680000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.492934610000000, 0.500000000000000, 0.757266320000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.507065390000000, 0.500000000000000, 0.242733680000000 ] mass: 78.960000 - symbol: Br # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.987529830000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.012470170000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.554311000000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.445689000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.102543273869142, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.235590987235904, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.102309594383924 ] # c*unit_cell: lattice: - [ 9.751980430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.244644550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.774254370000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.614927060000000, 0.000000000000000, 0.220536480000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.885072940000000, 0.000000000000000, 0.220536480000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.114927060000000, 0.000000000000000, 0.779463520000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.385072940000000, 0.000000000000000, 0.779463520000000 ] mass: 63.546000 reduced_to: 4 - symbol: Hg # 5 coordinates: [ 0.750000000000000, 0.500000000000000, 0.792112950000000 ] mass: 200.590000 reduced_to: 5 - symbol: Hg # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.207887050000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.007065390000000, 0.500000000000000, 0.757266320000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.992934610000000, 0.500000000000000, 0.242733680000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.492934610000000, 0.500000000000000, 0.757266320000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.507065390000000, 0.500000000000000, 0.242733680000000 ] mass: 78.960000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.987529830000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.012470170000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.250000000000000, 0.000000000000000, 0.554311000000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.750000000000000, 0.000000000000000, 0.445689000000000 ] mass: 79.904000 reduced_to: 16supercell: lattice: - [ 9.751980430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.733933650000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.548508739999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.614927060000000, 0.000000000000000, 0.110268240000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.614927060000000, 0.333333333333333, 0.110268240000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.614927060000000, 0.666666666666667, 0.110268240000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.614927060000000, 0.000000000000000, 0.610268240000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.614927060000000, 0.333333333333333, 0.610268240000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.614927060000000, 0.666666666666667, 0.610268240000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.885072940000000, 0.000000000000000, 0.110268240000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.885072940000000, 0.333333333333333, 0.110268240000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.885072940000000, 0.666666666666667, 0.110268240000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.885072940000000, 0.000000000000000, 0.610268240000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.885072940000000, 0.333333333333333, 0.610268240000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.885072940000000, 0.666666666666667, 0.610268240000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.114927060000000, 0.000000000000000, 0.389731760000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.114927060000000, 0.333333333333333, 0.389731760000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.114927060000000, 0.666666666666667, 0.389731760000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.114927060000000, 0.000000000000000, 0.889731760000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.114927060000000, 0.333333333333333, 0.889731760000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.114927060000000, 0.666666666666667, 0.889731760000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.385072940000000, 0.000000000000000, 0.389731760000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.385072940000000, 0.333333333333333, 0.389731760000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.385072940000000, 0.666666666666667, 0.389731760000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.385072940000000, 0.000000000000000, 0.889731760000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.385072940000000, 0.333333333333333, 0.889731760000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.385072940000000, 0.666666666666667, 0.889731760000000 ] mass: 63.546000 reduced_to: 19 - symbol: Hg # 25 coordinates: [ 0.750000000000000, 0.166666666666667, 0.396056475000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 26 coordinates: [ 0.750000000000000, 0.500000000000000, 0.396056475000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 27 coordinates: [ 0.750000000000000, 0.833333333333333, 0.396056475000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 28 coordinates: [ 0.750000000000000, 0.166666666666667, 0.896056475000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 29 coordinates: [ 0.750000000000000, 0.500000000000000, 0.896056475000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 30 coordinates: [ 0.750000000000000, 0.833333333333333, 0.896056475000000 ] mass: 200.590000 reduced_to: 25 - symbol: Hg # 31 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 33 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 34 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 36 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 31 - symbol: Hg # 37 coordinates: [ 0.250000000000000, 0.166666666666667, 0.103943525000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 38 coordinates: [ 0.250000000000000, 0.500000000000000, 0.103943525000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 39 coordinates: [ 0.250000000000000, 0.833333333333333, 0.103943525000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 40 coordinates: [ 0.250000000000000, 0.166666666666667, 0.603943525000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 41 coordinates: [ 0.250000000000000, 0.500000000000000, 0.603943525000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 42 coordinates: [ 0.250000000000000, 0.833333333333333, 0.603943525000000 ] mass: 200.590000 reduced_to: 37 - symbol: Hg # 43 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 45 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 46 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 47 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Hg # 48 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.007065390000000, 0.166666666666667, 0.378633160000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.007065390000000, 0.500000000000000, 0.378633160000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.007065390000000, 0.833333333333333, 0.378633160000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.007065390000000, 0.166666666666667, 0.878633160000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.007065390000000, 0.500000000000000, 0.878633160000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.007065390000000, 0.833333333333333, 0.878633160000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.992934610000000, 0.166666666666667, 0.121366840000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.992934610000000, 0.500000000000000, 0.121366840000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.992934610000000, 0.833333333333333, 0.121366840000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.992934610000000, 0.166666666666667, 0.621366840000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.992934610000000, 0.500000000000000, 0.621366840000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.992934610000000, 0.833333333333333, 0.621366840000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.492934610000000, 0.166666666666667, 0.378633160000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.492934610000000, 0.500000000000000, 0.378633160000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.492934610000000, 0.833333333333333, 0.378633160000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.492934610000000, 0.166666666666667, 0.878633160000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.492934610000000, 0.500000000000000, 0.878633160000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.492934610000000, 0.833333333333333, 0.878633160000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.507065390000000, 0.166666666666667, 0.121366840000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.507065390000000, 0.500000000000000, 0.121366840000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.507065390000000, 0.833333333333333, 0.121366840000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.507065390000000, 0.166666666666667, 0.621366840000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.507065390000000, 0.500000000000000, 0.621366840000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.507065390000000, 0.833333333333333, 0.621366840000000 ] mass: 78.960000 reduced_to: 67 - symbol: Br # 73 coordinates: [ 0.250000000000000, 0.000000000000000, 0.493764915000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.250000000000000, 0.333333333333333, 0.493764915000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.250000000000000, 0.666666666666667, 0.493764915000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.250000000000000, 0.000000000000000, 0.993764915000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.250000000000000, 0.333333333333333, 0.993764915000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.250000000000000, 0.666666666666667, 0.993764915000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.750000000000000, 0.000000000000000, 0.006235085000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 80 coordinates: [ 0.750000000000000, 0.333333333333333, 0.006235085000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 81 coordinates: [ 0.750000000000000, 0.666666666666667, 0.006235085000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.506235085000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 83 coordinates: [ 0.750000000000000, 0.333333333333333, 0.506235085000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 84 coordinates: [ 0.750000000000000, 0.666666666666667, 0.506235085000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.277155500000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.250000000000000, 0.333333333333333, 0.277155500000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.250000000000000, 0.666666666666667, 0.277155500000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.250000000000000, 0.000000000000000, 0.777155500000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.250000000000000, 0.333333333333333, 0.777155500000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.250000000000000, 0.666666666666667, 0.777155500000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.750000000000000, 0.000000000000000, 0.222844500000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 92 coordinates: [ 0.750000000000000, 0.333333333333333, 0.222844500000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 93 coordinates: [ 0.750000000000000, 0.666666666666667, 0.222844500000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.722844500000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 95 coordinates: [ 0.750000000000000, 0.333333333333333, 0.722844500000000 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 96 coordinates: [ 0.750000000000000, 0.666666666666667, 0.722844500000000 ] mass: 79.904000 reduced_to: 91born_effective_charge:- # 1 (Cu) - [ 1.490617100000000, 0.000000000000000, -0.188620600000000 ] - [ 0.000000000000000, 0.737513550000000, 0.000000000000000 ] - [ -0.234291240000000, 0.000000000000000, 1.330864400000000 ]- # 2 (Cu) - [ 1.490617100000000, 0.000000000000000, 0.188620600000000 ] - [ 0.000000000000000, 0.737513550000000, 0.000000000000000 ] - [ 0.234291240000000, 0.000000000000000, 1.330864400000000 ]- # 3 (Cu) - [ 1.490617100000000, 0.000000000000000, 0.188620600000000 ] - [ 0.000000000000000, 0.737513550000000, 0.000000000000000 ] - [ 0.234291240000000, 0.000000000000000, 1.330864400000000 ]- # 4 (Cu) - [ 1.490617100000000, 0.000000000000000, -0.188620600000000 ] - [ 0.000000000000000, 0.737513550000000, 0.000000000000000 ] - [ -0.234291240000000, 0.000000000000000, 1.330864400000000 ]- # 5 (Hg) - [ 2.123949910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.770582200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.306436970000000 ]- # 6 (Hg) - [ 1.702034210000000, 0.000000000000000, -0.537798320000000 ] - [ 0.000000000000000, 1.225589090000000, 0.000000000000000 ] - [ 0.635646250000000, 0.000000000000000, 2.221818610000000 ]- # 7 (Hg) - [ 2.123949910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.770582200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.306436970000000 ]- # 8 (Hg) - [ 1.702034210000000, 0.000000000000000, 0.537798320000000 ] - [ 0.000000000000000, 1.225589090000000, 0.000000000000000 ] - [ -0.635646250000000, 0.000000000000000, 2.221818610000000 ]- # 9 (Se) - [ -1.327065940000000, 0.000000000000000, 0.381953920000000 ] - [ 0.000000000000000, -0.262078730000000, 0.000000000000000 ] - [ 0.227549270000000, 0.000000000000000, -1.434839860000000 ]- # 10 (Se) - [ -1.327065940000000, 0.000000000000000, 0.381953920000000 ] - [ 0.000000000000000, -0.262078730000000, 0.000000000000000 ] - [ 0.227549270000000, 0.000000000000000, -1.434839860000000 ]- # 11 (Se) - [ -1.327065940000000, 0.000000000000000, -0.381953920000000 ] - [ 0.000000000000000, -0.262078730000000, 0.000000000000000 ] - [ -0.227549270000000, 0.000000000000000, -1.434839860000000 ]- # 12 (Se) - [ -1.327065940000000, 0.000000000000000, -0.381953920000000 ] - [ 0.000000000000000, -0.262078730000000, 0.000000000000000 ] - [ -0.227549270000000, 0.000000000000000, -1.434839860000000 ]- # 13 (Br) - [ -1.337609010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.364127460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.791439360000000 ]- # 14 (Br) - [ -1.337609010000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.364127460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.791439360000000 ]- # 15 (Br) - [ -2.815477430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.582913450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.528865290000000 ]- # 16 (Br) - [ -2.815477430000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.582913450000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.528865290000000 ]dielectric_constant: - [ 10.598874739999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.989283870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.511798260000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0298584000000000, 0.0000000000000000, 0.0118528900000000 ] - [ -0.0024911600000000, -0.0009221900000000, 0.0002257700000000 ] - [ -0.0024911600000000, 0.0009221900000000, 0.0002257700000000 ] - [ -0.0007880900000000, 0.0000000000000000, -0.0001821800000000 ] - [ -0.0007766600000000, -0.0000013400000000, -0.0001930400000000 ] - [ -0.0007766600000000, 0.0000013400000000, -0.0001930400000000 ] - [ 0.0114776900000000, 0.0000000000000000, -0.0001159000000000 ] - [ 0.0005236600000000, 0.0001224100000000, -0.0001660400000000 ] - [ 0.0005236600000000, -0.0001224100000000, -0.0001660400000000 ] - [ 0.0007867500000000, 0.0000000000000000, -0.0002137500000000 ] - 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