# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b98d47f1-ab15-47a2-a853-29fd5d050217/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 BiBr3 / C2/m (12) / materials id 568301](https://mdr.nims.go.jp/datasets/33b47f3f-c3ba-4480-957c-61caac007128) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.610862560000000, -6.237905880000000, 0.046212050000000 ] # a - [ 3.610862560000000, 6.237905880000000, 0.046212050000000 ] # b - [ -2.381270870000000, 0.000000000000000, 6.587977280000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.833354460000000, 0.166645540000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.166645540000000, 0.833354460000000, 0.000000000000000 ] mass: 208.980400 - symbol: Br # 3 coordinates: [ 0.420335170000000, 0.068509550000000, 0.750144160000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.931490450000000, 0.579664830000000, 0.249855840000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.068509550000000, 0.420335170000000, 0.750144160000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.579664830000000, 0.931490450000000, 0.249855840000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.775157370000000, 0.775157370000000, 0.746196250000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.224842630000000, 0.224842630000000, 0.253803750000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.137833458602249, -0.080155104873112, 0.049820876109774 ] # a* - [ 0.137833458602249, 0.080155104873112, 0.049820876109774 ] # b* - [ -0.001933694185600, 0.000000000000000, 0.151092711474005 ] # c*unit_cell: lattice: - [ 7.221725120000000, 0.000000000000000, 0.092424100000000 ] # a - [ 0.000000000000000, 12.475811759999999, 0.000000000000000 ] # b - [ -2.381270870000000, 0.000000000000000, 6.587977280000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.500000000000000, 0.666645540000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.500000000000000, 0.333354460000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.000000000000000, 0.166645540000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.000000000000000, 0.833354460000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 2 - symbol: Br # 5 coordinates: [ 0.244422360000000, 0.824087190000000, 0.750144160000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.755577640000000, 0.824087190000000, 0.249855840000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.244422360000000, 0.175912810000000, 0.750144160000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.755577640000000, 0.175912810000000, 0.249855840000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.775157370000000, 0.000000000000000, 0.746196250000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.224842630000000, 0.000000000000000, 0.253803750000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.744422360000000, 0.324087190000000, 0.750144160000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 12 coordinates: [ 0.255577640000000, 0.324087190000000, 0.249855840000000 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 13 coordinates: [ 0.744422360000000, 0.675912810000000, 0.750144160000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 14 coordinates: [ 0.255577640000000, 0.675912810000000, 0.249855840000000 ] mass: 79.904000 reduced_to: 8 - symbol: Br # 15 coordinates: [ 0.275157370000000, 0.500000000000000, 0.746196250000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.724842630000000, 0.500000000000000, 0.253803750000000 ] mass: 79.904000 reduced_to: 10supercell: lattice: - [ 14.443450240000001, 0.000000000000000, 0.184848200000000 ] # a - [ 0.000000000000000, 24.951623519999998, 0.000000000000000 ] # b - [ -4.762541740000000, 0.000000000000000, 13.175954559999999 ] # c points: - symbol: Bi # 1 coordinates: [ 0.250000000000000, 0.333322770000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.750000000000000, 0.333322770000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.250000000000000, 0.833322770000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.750000000000000, 0.833322770000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.250000000000000, 0.333322770000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.750000000000000, 0.333322770000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 7 coordinates: [ 0.250000000000000, 0.833322770000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 8 coordinates: [ 0.750000000000000, 0.833322770000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 9 coordinates: [ 0.250000000000000, 0.166677230000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.750000000000000, 0.166677230000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.250000000000000, 0.666677230000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.750000000000000, 0.666677230000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.250000000000000, 0.166677230000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 14 coordinates: [ 0.750000000000000, 0.166677230000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 15 coordinates: [ 0.250000000000000, 0.666677230000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 16 coordinates: [ 0.750000000000000, 0.666677230000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 17 coordinates: [ 0.000000000000000, 0.083322770000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 18 coordinates: [ 0.500000000000000, 0.083322770000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 19 coordinates: [ 0.000000000000000, 0.583322770000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 20 coordinates: [ 0.500000000000000, 0.583322770000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 21 coordinates: [ 0.000000000000000, 0.083322770000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 22 coordinates: [ 0.500000000000000, 0.083322770000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 23 coordinates: [ 0.000000000000000, 0.583322770000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 24 coordinates: [ 0.500000000000000, 0.583322770000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 25 coordinates: [ 0.000000000000000, 0.416677230000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 26 coordinates: [ 0.500000000000000, 0.416677230000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 27 coordinates: [ 0.000000000000000, 0.916677230000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 28 coordinates: [ 0.500000000000000, 0.916677230000000, 0.000000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 29 coordinates: [ 0.000000000000000, 0.416677230000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 30 coordinates: [ 0.500000000000000, 0.416677230000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 31 coordinates: [ 0.000000000000000, 0.916677230000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 32 coordinates: [ 0.500000000000000, 0.916677230000000, 0.500000000000000 ] mass: 208.980400 reduced_to: 9 - symbol: Br # 33 coordinates: [ 0.122211180000000, 0.412043595000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.622211180000000, 0.412043595000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.122211180000000, 0.912043595000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 36 coordinates: [ 0.622211180000000, 0.912043595000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 37 coordinates: [ 0.122211180000000, 0.412043595000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 38 coordinates: [ 0.622211180000000, 0.412043595000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 39 coordinates: [ 0.122211180000000, 0.912043595000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 40 coordinates: [ 0.622211180000000, 0.912043595000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 41 coordinates: [ 0.377788820000000, 0.412043595000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.877788820000000, 0.412043595000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.377788820000000, 0.912043595000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.877788820000000, 0.912043595000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 45 coordinates: [ 0.377788820000000, 0.412043595000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 46 coordinates: [ 0.877788820000000, 0.412043595000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 47 coordinates: [ 0.377788820000000, 0.912043595000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 48 coordinates: [ 0.877788820000000, 0.912043595000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 49 coordinates: [ 0.122211180000000, 0.087956405000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.622211180000000, 0.087956405000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.122211180000000, 0.587956405000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.622211180000000, 0.587956405000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.122211180000000, 0.087956405000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 54 coordinates: [ 0.622211180000000, 0.087956405000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 55 coordinates: [ 0.122211180000000, 0.587956405000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 56 coordinates: [ 0.622211180000000, 0.587956405000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 57 coordinates: [ 0.377788820000000, 0.087956405000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.877788820000000, 0.087956405000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.377788820000000, 0.587956405000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.877788820000000, 0.587956405000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.377788820000000, 0.087956405000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 62 coordinates: [ 0.877788820000000, 0.087956405000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 63 coordinates: [ 0.377788820000000, 0.587956405000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 64 coordinates: [ 0.877788820000000, 0.587956405000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 65 coordinates: [ 0.387578685000000, 0.000000000000000, 0.373098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.887578685000000, 0.000000000000000, 0.373098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.387578685000000, 0.500000000000000, 0.373098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.887578685000000, 0.500000000000000, 0.373098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.387578685000000, 0.000000000000000, 0.873098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 70 coordinates: [ 0.887578685000000, 0.000000000000000, 0.873098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 71 coordinates: [ 0.387578685000000, 0.500000000000000, 0.873098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 72 coordinates: [ 0.887578685000000, 0.500000000000000, 0.873098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 73 coordinates: [ 0.112421315000000, 0.000000000000000, 0.126901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.612421315000000, 0.000000000000000, 0.126901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.112421315000000, 0.500000000000000, 0.126901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.612421315000000, 0.500000000000000, 0.126901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.112421315000000, 0.000000000000000, 0.626901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.612421315000000, 0.000000000000000, 0.626901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.112421315000000, 0.500000000000000, 0.626901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 80 coordinates: [ 0.612421315000000, 0.500000000000000, 0.626901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 81 coordinates: [ 0.372211180000000, 0.162043595000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 82 coordinates: [ 0.872211180000000, 0.162043595000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 83 coordinates: [ 0.372211180000000, 0.662043595000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 84 coordinates: [ 0.872211180000000, 0.662043595000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 85 coordinates: [ 0.372211180000000, 0.162043595000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 86 coordinates: [ 0.872211180000000, 0.162043595000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 87 coordinates: [ 0.372211180000000, 0.662043595000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 88 coordinates: [ 0.872211180000000, 0.662043595000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 89 coordinates: [ 0.127788820000000, 0.162043595000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 90 coordinates: [ 0.627788820000000, 0.162043595000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 91 coordinates: [ 0.127788820000000, 0.662043595000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 92 coordinates: [ 0.627788820000000, 0.662043595000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 93 coordinates: [ 0.127788820000000, 0.162043595000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 94 coordinates: [ 0.627788820000000, 0.162043595000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 95 coordinates: [ 0.127788820000000, 0.662043595000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 96 coordinates: [ 0.627788820000000, 0.662043595000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 97 coordinates: [ 0.372211180000000, 0.337956405000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 98 coordinates: [ 0.872211180000000, 0.337956405000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 99 coordinates: [ 0.372211180000000, 0.837956405000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 100 coordinates: [ 0.872211180000000, 0.837956405000000, 0.375072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 101 coordinates: [ 0.372211180000000, 0.337956405000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 102 coordinates: [ 0.872211180000000, 0.337956405000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 103 coordinates: [ 0.372211180000000, 0.837956405000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 104 coordinates: [ 0.872211180000000, 0.837956405000000, 0.875072080000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 105 coordinates: [ 0.127788820000000, 0.337956405000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 106 coordinates: [ 0.627788820000000, 0.337956405000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 107 coordinates: [ 0.127788820000000, 0.837956405000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 108 coordinates: [ 0.627788820000000, 0.837956405000000, 0.124927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 109 coordinates: [ 0.127788820000000, 0.337956405000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 110 coordinates: [ 0.627788820000000, 0.337956405000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 111 coordinates: [ 0.127788820000000, 0.837956405000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 112 coordinates: [ 0.627788820000000, 0.837956405000000, 0.624927920000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 113 coordinates: [ 0.137578685000000, 0.250000000000000, 0.373098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 114 coordinates: [ 0.637578685000000, 0.250000000000000, 0.373098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 115 coordinates: [ 0.137578685000000, 0.750000000000000, 0.373098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 116 coordinates: [ 0.637578685000000, 0.750000000000000, 0.373098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 117 coordinates: [ 0.137578685000000, 0.250000000000000, 0.873098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 118 coordinates: [ 0.637578685000000, 0.250000000000000, 0.873098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 119 coordinates: [ 0.137578685000000, 0.750000000000000, 0.873098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 120 coordinates: [ 0.637578685000000, 0.750000000000000, 0.873098125000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 121 coordinates: [ 0.362421315000000, 0.250000000000000, 0.126901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 122 coordinates: [ 0.862421315000000, 0.250000000000000, 0.126901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 123 coordinates: [ 0.362421315000000, 0.750000000000000, 0.126901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 124 coordinates: [ 0.862421315000000, 0.750000000000000, 0.126901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 125 coordinates: [ 0.362421315000000, 0.250000000000000, 0.626901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 126 coordinates: [ 0.862421315000000, 0.250000000000000, 0.626901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 127 coordinates: [ 0.362421315000000, 0.750000000000000, 0.626901875000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 128 coordinates: [ 0.862421315000000, 0.750000000000000, 0.626901875000000 ] mass: 79.904000 reduced_to: 73born_effective_charge:- # 1 (Bi) - [ 4.949133540000000, 0.000000000000000, 0.004433290000000 ] - [ 0.000000000000000, 4.937091160000000, -0.000000000000000 ] - [ 0.005798710000000, 0.000000000000000, 2.406185150000000 ]- # 2 (Bi) - [ 4.949133540000000, 0.000000000000000, 0.004433290000000 ] - 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