# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7c7e00d9-7f74-4ce0-ab9b-32eaab3d095a/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 CuSe3Br / Pmna (53) / materials id 28741](https://mdr.nims.go.jp/datasets/6532f888-c318-4ffb-a982-87095f096041) ## 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: "Pmna" number: 53 Hall_symbol: "-P 2ac 2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 14.229426840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.501608620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.553439510000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.750000000000000, 0.296884140000000, 0.750000000000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.750000000000000, 0.703115860000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.703115860000000, 0.250000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.250000000000000, 0.296884140000000, 0.750000000000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.126922960000000, 0.601894590000000, 0.649076350000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.626922960000000, 0.398105410000000, 0.149076350000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.626922960000000, 0.601894590000000, 0.850923650000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.334578620000000, 0.724858340000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.665421380000000, 0.224858340000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.334578620000000, 0.775141660000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.373077040000000, 0.398105410000000, 0.149076350000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.665421380000000, 0.275141660000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.873077040000000, 0.398105410000000, 0.350923650000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.373077040000000, 0.601894590000000, 0.850923650000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.873077040000000, 0.601894590000000, 0.649076350000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.126922960000000, 0.398105410000000, 0.350923650000000 ] mass: 78.960000 - symbol: Br # 17 coordinates: [ 0.185125310000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.314874690000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.814874690000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.685125310000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.070276899501597, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.222142812584182, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132390018967664 ] # c*unit_cell: lattice: - [ 14.229426840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.501608620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.553439510000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.750000000000000, 0.296884140000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.750000000000000, 0.703115860000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.703115860000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.250000000000000, 0.296884140000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.126922960000000, 0.601894590000000, 0.649076350000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.626922960000000, 0.398105410000000, 0.149076350000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.626922960000000, 0.601894590000000, 0.850923650000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.334578620000000, 0.724858340000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.665421380000000, 0.224858340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.334578620000000, 0.775141660000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.373077040000000, 0.398105410000000, 0.149076350000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.665421380000000, 0.275141660000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.873077040000000, 0.398105410000000, 0.350923650000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.373077040000000, 0.601894590000000, 0.850923650000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.873077040000000, 0.601894590000000, 0.649076350000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.126922960000000, 0.398105410000000, 0.350923650000000 ] mass: 78.960000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.185125310000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.314874690000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.814874690000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.685125310000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 20supercell: lattice: - [ 14.229426840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.504825860000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.106879019999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.750000000000000, 0.098961380000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.750000000000000, 0.432294713333333, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.750000000000000, 0.765628046666667, 0.375000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.098961380000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.750000000000000, 0.432294713333333, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.750000000000000, 0.765628046666667, 0.875000000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 7 coordinates: [ 0.750000000000000, 0.234371953333333, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.567705286666667, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 9 coordinates: [ 0.750000000000000, 0.901038620000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 10 coordinates: [ 0.750000000000000, 0.234371953333333, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 11 coordinates: [ 0.750000000000000, 0.567705286666667, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 12 coordinates: [ 0.750000000000000, 0.901038620000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 13 coordinates: [ 0.250000000000000, 0.234371953333333, 0.125000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.250000000000000, 0.567705286666667, 0.125000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.250000000000000, 0.901038620000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.250000000000000, 0.234371953333333, 0.625000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.250000000000000, 0.567705286666667, 0.625000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 18 coordinates: [ 0.250000000000000, 0.901038620000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 19 coordinates: [ 0.250000000000000, 0.098961380000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 20 coordinates: [ 0.250000000000000, 0.432294713333333, 0.375000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 21 coordinates: [ 0.250000000000000, 0.765628046666667, 0.375000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 22 coordinates: [ 0.250000000000000, 0.098961380000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 23 coordinates: [ 0.250000000000000, 0.432294713333333, 0.875000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Cu # 24 coordinates: [ 0.250000000000000, 0.765628046666667, 0.875000000000000 ] mass: 63.546000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.126922960000000, 0.200631530000000, 0.324538175000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.126922960000000, 0.533964863333333, 0.324538175000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.126922960000000, 0.867298196666667, 0.324538175000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.126922960000000, 0.200631530000000, 0.824538175000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.126922960000000, 0.533964863333333, 0.824538175000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.126922960000000, 0.867298196666667, 0.824538175000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.626922960000000, 0.132701803333333, 0.074538175000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.626922960000000, 0.466035136666667, 0.074538175000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.626922960000000, 0.799368470000000, 0.074538175000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 34 coordinates: [ 0.626922960000000, 0.132701803333333, 0.574538175000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 35 coordinates: [ 0.626922960000000, 0.466035136666667, 0.574538175000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 36 coordinates: [ 0.626922960000000, 0.799368470000000, 0.574538175000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 37 coordinates: [ 0.626922960000000, 0.200631530000000, 0.425461825000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.626922960000000, 0.533964863333333, 0.425461825000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.626922960000000, 0.867298196666667, 0.425461825000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.626922960000000, 0.200631530000000, 0.925461825000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.626922960000000, 0.533964863333333, 0.925461825000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 42 coordinates: [ 0.626922960000000, 0.867298196666667, 0.925461825000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 43 coordinates: [ 0.500000000000000, 0.111526206666667, 0.362429170000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.500000000000000, 0.444859540000000, 0.362429170000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.500000000000000, 0.778192873333333, 0.362429170000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 46 coordinates: [ 0.500000000000000, 0.111526206666667, 0.862429170000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.444859540000000, 0.862429170000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 48 coordinates: [ 0.500000000000000, 0.778192873333333, 0.862429170000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 49 coordinates: [ 0.000000000000000, 0.221807126666667, 0.112429170000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.000000000000000, 0.555140460000000, 0.112429170000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.000000000000000, 0.888473793333333, 0.112429170000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.000000000000000, 0.221807126666667, 0.612429170000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.000000000000000, 0.555140460000000, 0.612429170000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.000000000000000, 0.888473793333333, 0.612429170000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.000000000000000, 0.111526206666667, 0.387570830000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.000000000000000, 0.444859540000000, 0.387570830000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 57 coordinates: [ 0.000000000000000, 0.778192873333333, 0.387570830000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 58 coordinates: [ 0.000000000000000, 0.111526206666667, 0.887570830000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 59 coordinates: [ 0.000000000000000, 0.444859540000000, 0.887570830000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 60 coordinates: [ 0.000000000000000, 0.778192873333333, 0.887570830000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 61 coordinates: [ 0.373077040000000, 0.132701803333333, 0.074538175000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.373077040000000, 0.466035136666667, 0.074538175000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.373077040000000, 0.799368470000000, 0.074538175000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.373077040000000, 0.132701803333333, 0.574538175000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.373077040000000, 0.466035136666667, 0.574538175000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 66 coordinates: [ 0.373077040000000, 0.799368470000000, 0.574538175000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 67 coordinates: [ 0.500000000000000, 0.221807126666667, 0.137570830000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.500000000000000, 0.555140460000000, 0.137570830000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 69 coordinates: [ 0.500000000000000, 0.888473793333333, 0.137570830000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 70 coordinates: [ 0.500000000000000, 0.221807126666667, 0.637570830000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 71 coordinates: [ 0.500000000000000, 0.555140460000000, 0.637570830000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 72 coordinates: [ 0.500000000000000, 0.888473793333333, 0.637570830000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 73 coordinates: [ 0.873077040000000, 0.132701803333333, 0.175461825000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.873077040000000, 0.466035136666667, 0.175461825000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.873077040000000, 0.799368470000000, 0.175461825000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.873077040000000, 0.132701803333333, 0.675461825000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.873077040000000, 0.466035136666667, 0.675461825000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.873077040000000, 0.799368470000000, 0.675461825000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.373077040000000, 0.200631530000000, 0.425461825000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 80 coordinates: [ 0.373077040000000, 0.533964863333333, 0.425461825000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 81 coordinates: [ 0.373077040000000, 0.867298196666667, 0.425461825000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 82 coordinates: [ 0.373077040000000, 0.200631530000000, 0.925461825000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 83 coordinates: [ 0.373077040000000, 0.533964863333333, 0.925461825000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 84 coordinates: [ 0.373077040000000, 0.867298196666667, 0.925461825000000 ] mass: 78.960000 reduced_to: 79 - symbol: Se # 85 coordinates: [ 0.873077040000000, 0.200631530000000, 0.324538175000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.873077040000000, 0.533964863333333, 0.324538175000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.873077040000000, 0.867298196666667, 0.324538175000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.873077040000000, 0.200631530000000, 0.824538175000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.873077040000000, 0.533964863333333, 0.824538175000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.873077040000000, 0.867298196666667, 0.824538175000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.126922960000000, 0.132701803333333, 0.175461825000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.126922960000000, 0.466035136666667, 0.175461825000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.126922960000000, 0.799368470000000, 0.175461825000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.126922960000000, 0.132701803333333, 0.675461825000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.126922960000000, 0.466035136666667, 0.675461825000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.126922960000000, 0.799368470000000, 0.675461825000000 ] mass: 78.960000 reduced_to: 91 - symbol: Br # 97 coordinates: [ 0.185125310000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.185125310000000, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.185125310000000, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.185125310000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.185125310000000, 0.333333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 102 coordinates: [ 0.185125310000000, 0.666666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 103 coordinates: [ 0.314874690000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 104 coordinates: [ 0.314874690000000, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 105 coordinates: [ 0.314874690000000, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 106 coordinates: [ 0.314874690000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 107 coordinates: [ 0.314874690000000, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 108 coordinates: [ 0.314874690000000, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 103 - symbol: Br # 109 coordinates: [ 0.814874690000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.814874690000000, 0.333333333333333, 0.000000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.814874690000000, 0.666666666666667, 0.000000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.814874690000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.814874690000000, 0.333333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 114 coordinates: [ 0.814874690000000, 0.666666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 115 coordinates: [ 0.685125310000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 115 - symbol: Br # 116 coordinates: [ 0.685125310000000, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 115 - symbol: Br # 117 coordinates: [ 0.685125310000000, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 115 - symbol: Br # 118 coordinates: [ 0.685125310000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 115 - symbol: Br # 119 coordinates: [ 0.685125310000000, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 115 - symbol: Br # 120 coordinates: [ 0.685125310000000, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 115born_effective_charge:- # 1 (Cu) - [ 0.240625970000000, 0.000000000000000, 0.338282470000000 ] - [ 0.000000000000000, 0.594891430000000, 0.000000000000000 ] - [ 0.509558130000000, 0.000000000000000, 1.184827430000000 ]- # 2 (Cu) - [ 0.240625970000000, 0.000000000000000, -0.338282470000000 ] - [ 0.000000000000000, 0.594891430000000, 0.000000000000000 ] - [ -0.509558130000000, 0.000000000000000, 1.184827430000000 ]- # 3 (Cu) - [ 0.240625970000000, 0.000000000000000, 0.338282470000000 ] - [ 0.000000000000000, 0.594891430000000, 0.000000000000000 ] - [ 0.509558130000000, 0.000000000000000, 1.184827430000000 ]- # 4 (Cu) - [ 0.240625970000000, 0.000000000000000, -0.338282470000000 ] - [ 0.000000000000000, 0.594891430000000, 0.000000000000000 ] - [ -0.509558130000000, 0.000000000000000, 1.184827430000000 ]- # 5 (Se) - [ 0.498303330000000, 0.159571870000000, -0.134938450000000 ] - [ 0.402608450000000, 0.394899750000000, 0.151387200000000 ] - [ 0.076627920000000, 0.092974810000000, 0.714537790000000 ]- # 6 (Se) - [ 0.498303330000000, -0.159571870000000, -0.134938450000000 ] - [ -0.402608450000000, 0.394899750000000, -0.151387200000000 ] - [ 0.076627920000000, -0.092974810000000, 0.714537790000000 ]- # 7 (Se) - [ 0.498303330000000, 0.159571870000000, 0.134938450000000 ] - [ 0.402608450000000, 0.394899750000000, -0.151387200000000 ] - [ -0.076627920000000, -0.092974810000000, 0.714537790000000 ]- # 8 (Se) - [ 0.386965780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.049792780000000, 0.084019330000000 ] - [ 0.000000000000000, -0.061197720000000, 0.027688340000000 ]- # 9 (Se) - [ 0.386965780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.049792780000000, -0.084019330000000 ] - [ 0.000000000000000, 0.061197720000000, 0.027688340000000 ]- # 10 (Se) - [ 0.386965780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.049792780000000, -0.084019330000000 ] - [ 0.000000000000000, 0.061197720000000, 0.027688340000000 ]- # 11 (Se) - [ 0.498303330000000, 0.159571870000000, 0.134938450000000 ] - [ 0.402608450000000, 0.394899750000000, -0.151387200000000 ] - [ -0.076627920000000, -0.092974810000000, 0.714537790000000 ]- # 12 (Se) - [ 0.386965780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.049792780000000, 0.084019330000000 ] - [ 0.000000000000000, -0.061197720000000, 0.027688340000000 ]- # 13 (Se) - [ 0.498303330000000, 0.159571870000000, -0.134938450000000 ] - [ 0.402608450000000, 0.394899750000000, 0.151387200000000 ] - [ 0.076627920000000, 0.092974810000000, 0.714537790000000 ]- # 14 (Se) - [ 0.498303330000000, -0.159571870000000, -0.134938450000000 ] - [ -0.402608450000000, 0.394899750000000, -0.151387200000000 ] - [ 0.076627920000000, -0.092974810000000, 0.714537790000000 ]- # 15 (Se) - [ 0.498303330000000, -0.159571870000000, 0.134938450000000 ] - [ -0.402608450000000, 0.394899750000000, 0.151387200000000 ] - [ -0.076627920000000, 0.092974810000000, 0.714537790000000 ]- # 16 (Se) - [ 0.498303330000000, -0.159571870000000, 0.134938450000000 ] - [ -0.402608450000000, 0.394899750000000, 0.151387200000000 ] - [ -0.076627920000000, 0.092974810000000, 0.714537790000000 ]- # 17 (Br) - [ -1.624198420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.434483720000000, -0.105308620000000 ] - [ 0.000000000000000, -0.092151290000000, -2.641591340000000 ]- # 18 (Br) - [ -1.624198420000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.434483720000000, 0.105308620000000 ] - [ 0.000000000000000, 0.092151290000000, -2.641591340000000 ]- # 19 (Br) - [ -1.624198420000000, 0.000000000000000, 0.000000000000000 ] - 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