# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1ed5c90-a819-4b3c-bb6e-48da226e8410/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 BiI / C2/m (12) / materials id 568388](https://mdr.nims.go.jp/datasets/98a6a4dc-540c-46e3-97c5-98235ed318f8) ## 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:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.256933265000000, -2.178878300000000, -0.141506360000000 ] # a - [ 7.256933265000000, 2.178878300000000, -0.141506360000000 ] # b - [ -3.077000480000000, 0.000000000000000, 10.143972050000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.175042640000000, 0.175042640000000, 0.984343700000000 ] mass: 208.980400 - symbol: Bi # 2 coordinates: [ 0.803685510000000, 0.803685510000000, 0.718706260000000 ] mass: 208.980400 - symbol: Bi # 3 coordinates: [ 0.196314490000000, 0.196314490000000, 0.281293740000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.824957360000000, 0.824957360000000, 0.015656300000000 ] mass: 208.980400 - symbol: I # 5 coordinates: [ 0.462724510000000, 0.462724510000000, 0.784957520000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.537275490000000, 0.537275490000000, 0.215042480000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.854560180000000, 0.854560180000000, 0.382357050000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.145439820000000, 0.145439820000000, 0.617642950000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.069309582146695, -0.229475872975558, 0.021023876690786 ] # a* - [ 0.069309582146695, 0.229475872975558, 0.021023876690786 ] # b* - [ 0.001933709326949, 0.000000000000000, 0.099167270923938 ] # c*unit_cell: lattice: - [ 14.513866530000000, 0.000000000000000, -0.283012720000000 ] # a - [ 0.000000000000000, 4.357756600000000, 0.000000000000000 ] # b - [ -3.077000480000000, 0.000000000000000, 10.143972050000000 ] # c points: - symbol: Bi # 1 coordinates: [ 0.175042640000000, 0.000000000000000, 0.984343700000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.303685510000000, 0.500000000000000, 0.718706260000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 3 coordinates: [ 0.196314490000000, 0.000000000000000, 0.281293740000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 4 coordinates: [ 0.324957360000000, 0.500000000000000, 0.015656300000000 ] mass: 208.980400 reduced_to: 4 - symbol: Bi # 5 coordinates: [ 0.675042640000000, 0.500000000000000, 0.984343700000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.803685510000000, 0.000000000000000, 0.718706260000000 ] mass: 208.980400 reduced_to: 2 - symbol: Bi # 7 coordinates: [ 0.696314490000000, 0.500000000000000, 0.281293740000000 ] mass: 208.980400 reduced_to: 3 - symbol: Bi # 8 coordinates: [ 0.824957360000000, 0.000000000000000, 0.015656300000000 ] mass: 208.980400 reduced_to: 4 - symbol: I # 9 coordinates: [ 0.462724510000000, 0.000000000000000, 0.784957520000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.037275490000000, 0.500000000000000, 0.215042480000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.354560180000000, 0.500000000000000, 0.382357050000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.145439820000000, 0.000000000000000, 0.617642950000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.962724510000000, 0.500000000000000, 0.784957520000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 14 coordinates: [ 0.537275490000000, 0.000000000000000, 0.215042480000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 15 coordinates: [ 0.854560180000000, 0.000000000000000, 0.382357050000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 16 coordinates: [ 0.645439820000000, 0.500000000000000, 0.617642950000000 ] mass: 126.904470 reduced_to: 12supercell: lattice: - [ 14.513866530000000, 0.000000000000000, -0.283012720000000 ] # a - [ 0.000000000000000, 17.431026400000000, 0.000000000000000 ] # b - [ -6.154000960000000, 0.000000000000000, 20.287944100000001 ] # c points: - symbol: Bi # 1 coordinates: [ 0.175042640000000, 0.000000000000000, 0.492171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 2 coordinates: [ 0.175042640000000, 0.250000000000000, 0.492171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 3 coordinates: [ 0.175042640000000, 0.500000000000000, 0.492171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 4 coordinates: [ 0.175042640000000, 0.750000000000000, 0.492171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 5 coordinates: [ 0.175042640000000, 0.000000000000000, 0.992171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 6 coordinates: [ 0.175042640000000, 0.250000000000000, 0.992171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 7 coordinates: [ 0.175042640000000, 0.500000000000000, 0.992171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 8 coordinates: [ 0.175042640000000, 0.750000000000000, 0.992171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 9 coordinates: [ 0.303685510000000, 0.125000000000000, 0.359353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 10 coordinates: [ 0.303685510000000, 0.375000000000000, 0.359353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 11 coordinates: [ 0.303685510000000, 0.625000000000000, 0.359353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 12 coordinates: [ 0.303685510000000, 0.875000000000000, 0.359353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 13 coordinates: [ 0.303685510000000, 0.125000000000000, 0.859353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 14 coordinates: [ 0.303685510000000, 0.375000000000000, 0.859353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 15 coordinates: [ 0.303685510000000, 0.625000000000000, 0.859353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 16 coordinates: [ 0.303685510000000, 0.875000000000000, 0.859353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 17 coordinates: [ 0.196314490000000, 0.000000000000000, 0.140646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 18 coordinates: [ 0.196314490000000, 0.250000000000000, 0.140646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 19 coordinates: [ 0.196314490000000, 0.500000000000000, 0.140646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 20 coordinates: [ 0.196314490000000, 0.750000000000000, 0.140646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 21 coordinates: [ 0.196314490000000, 0.000000000000000, 0.640646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 22 coordinates: [ 0.196314490000000, 0.250000000000000, 0.640646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 23 coordinates: [ 0.196314490000000, 0.500000000000000, 0.640646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 24 coordinates: [ 0.196314490000000, 0.750000000000000, 0.640646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 25 coordinates: [ 0.324957360000000, 0.125000000000000, 0.007828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.324957360000000, 0.375000000000000, 0.007828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.324957360000000, 0.625000000000000, 0.007828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.324957360000000, 0.875000000000000, 0.007828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.324957360000000, 0.125000000000000, 0.507828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 30 coordinates: [ 0.324957360000000, 0.375000000000000, 0.507828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 31 coordinates: [ 0.324957360000000, 0.625000000000000, 0.507828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 32 coordinates: [ 0.324957360000000, 0.875000000000000, 0.507828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 33 coordinates: [ 0.675042640000000, 0.125000000000000, 0.492171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 34 coordinates: [ 0.675042640000000, 0.375000000000000, 0.492171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 35 coordinates: [ 0.675042640000000, 0.625000000000000, 0.492171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 36 coordinates: [ 0.675042640000000, 0.875000000000000, 0.492171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 37 coordinates: [ 0.675042640000000, 0.125000000000000, 0.992171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 38 coordinates: [ 0.675042640000000, 0.375000000000000, 0.992171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 39 coordinates: [ 0.675042640000000, 0.625000000000000, 0.992171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 40 coordinates: [ 0.675042640000000, 0.875000000000000, 0.992171850000000 ] mass: 208.980400 reduced_to: 1 - symbol: Bi # 41 coordinates: [ 0.803685510000000, 0.000000000000000, 0.359353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 42 coordinates: [ 0.803685510000000, 0.250000000000000, 0.359353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 43 coordinates: [ 0.803685510000000, 0.500000000000000, 0.359353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 44 coordinates: [ 0.803685510000000, 0.750000000000000, 0.359353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 45 coordinates: [ 0.803685510000000, 0.000000000000000, 0.859353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 46 coordinates: [ 0.803685510000000, 0.250000000000000, 0.859353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 47 coordinates: [ 0.803685510000000, 0.500000000000000, 0.859353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 48 coordinates: [ 0.803685510000000, 0.750000000000000, 0.859353130000000 ] mass: 208.980400 reduced_to: 9 - symbol: Bi # 49 coordinates: [ 0.696314490000000, 0.125000000000000, 0.140646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 50 coordinates: [ 0.696314490000000, 0.375000000000000, 0.140646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 51 coordinates: [ 0.696314490000000, 0.625000000000000, 0.140646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 52 coordinates: [ 0.696314490000000, 0.875000000000000, 0.140646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 53 coordinates: [ 0.696314490000000, 0.125000000000000, 0.640646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 54 coordinates: [ 0.696314490000000, 0.375000000000000, 0.640646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 55 coordinates: [ 0.696314490000000, 0.625000000000000, 0.640646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 56 coordinates: [ 0.696314490000000, 0.875000000000000, 0.640646870000000 ] mass: 208.980400 reduced_to: 17 - symbol: Bi # 57 coordinates: [ 0.824957360000000, 0.000000000000000, 0.007828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 58 coordinates: [ 0.824957360000000, 0.250000000000000, 0.007828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 59 coordinates: [ 0.824957360000000, 0.500000000000000, 0.007828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 60 coordinates: [ 0.824957360000000, 0.750000000000000, 0.007828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 61 coordinates: [ 0.824957360000000, 0.000000000000000, 0.507828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 62 coordinates: [ 0.824957360000000, 0.250000000000000, 0.507828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 63 coordinates: [ 0.824957360000000, 0.500000000000000, 0.507828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 64 coordinates: [ 0.824957360000000, 0.750000000000000, 0.507828150000000 ] mass: 208.980400 reduced_to: 25 - symbol: I # 65 coordinates: [ 0.462724510000000, 0.000000000000000, 0.392478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.462724510000000, 0.250000000000000, 0.392478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.462724510000000, 0.500000000000000, 0.392478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.462724510000000, 0.750000000000000, 0.392478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.462724510000000, 0.000000000000000, 0.892478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 70 coordinates: [ 0.462724510000000, 0.250000000000000, 0.892478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 71 coordinates: [ 0.462724510000000, 0.500000000000000, 0.892478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 72 coordinates: [ 0.462724510000000, 0.750000000000000, 0.892478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 73 coordinates: [ 0.037275490000000, 0.125000000000000, 0.107521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.037275490000000, 0.375000000000000, 0.107521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.037275490000000, 0.625000000000000, 0.107521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.037275490000000, 0.875000000000000, 0.107521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.037275490000000, 0.125000000000000, 0.607521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 78 coordinates: [ 0.037275490000000, 0.375000000000000, 0.607521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 79 coordinates: [ 0.037275490000000, 0.625000000000000, 0.607521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 80 coordinates: [ 0.037275490000000, 0.875000000000000, 0.607521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.354560180000000, 0.125000000000000, 0.191178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.354560180000000, 0.375000000000000, 0.191178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.354560180000000, 0.625000000000000, 0.191178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.354560180000000, 0.875000000000000, 0.191178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.354560180000000, 0.125000000000000, 0.691178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.354560180000000, 0.375000000000000, 0.691178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.354560180000000, 0.625000000000000, 0.691178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.354560180000000, 0.875000000000000, 0.691178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 89 coordinates: [ 0.145439820000000, 0.000000000000000, 0.308821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.145439820000000, 0.250000000000000, 0.308821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.145439820000000, 0.500000000000000, 0.308821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.145439820000000, 0.750000000000000, 0.308821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.145439820000000, 0.000000000000000, 0.808821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 94 coordinates: [ 0.145439820000000, 0.250000000000000, 0.808821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 95 coordinates: [ 0.145439820000000, 0.500000000000000, 0.808821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 96 coordinates: [ 0.145439820000000, 0.750000000000000, 0.808821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 97 coordinates: [ 0.962724510000000, 0.125000000000000, 0.392478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 98 coordinates: [ 0.962724510000000, 0.375000000000000, 0.392478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 99 coordinates: [ 0.962724510000000, 0.625000000000000, 0.392478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 100 coordinates: [ 0.962724510000000, 0.875000000000000, 0.392478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 101 coordinates: [ 0.962724510000000, 0.125000000000000, 0.892478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 102 coordinates: [ 0.962724510000000, 0.375000000000000, 0.892478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 103 coordinates: [ 0.962724510000000, 0.625000000000000, 0.892478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 104 coordinates: [ 0.962724510000000, 0.875000000000000, 0.892478760000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 105 coordinates: [ 0.537275490000000, 0.000000000000000, 0.107521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 106 coordinates: [ 0.537275490000000, 0.250000000000000, 0.107521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 107 coordinates: [ 0.537275490000000, 0.500000000000000, 0.107521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 108 coordinates: [ 0.537275490000000, 0.750000000000000, 0.107521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 109 coordinates: [ 0.537275490000000, 0.000000000000000, 0.607521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 110 coordinates: [ 0.537275490000000, 0.250000000000000, 0.607521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 111 coordinates: [ 0.537275490000000, 0.500000000000000, 0.607521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 112 coordinates: [ 0.537275490000000, 0.750000000000000, 0.607521240000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 113 coordinates: [ 0.854560180000000, 0.000000000000000, 0.191178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 114 coordinates: [ 0.854560180000000, 0.250000000000000, 0.191178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 115 coordinates: [ 0.854560180000000, 0.500000000000000, 0.191178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 116 coordinates: [ 0.854560180000000, 0.750000000000000, 0.191178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 117 coordinates: [ 0.854560180000000, 0.000000000000000, 0.691178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 118 coordinates: [ 0.854560180000000, 0.250000000000000, 0.691178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 119 coordinates: [ 0.854560180000000, 0.500000000000000, 0.691178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 120 coordinates: [ 0.854560180000000, 0.750000000000000, 0.691178525000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 121 coordinates: [ 0.645439820000000, 0.125000000000000, 0.308821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 122 coordinates: [ 0.645439820000000, 0.375000000000000, 0.308821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 123 coordinates: [ 0.645439820000000, 0.625000000000000, 0.308821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 124 coordinates: [ 0.645439820000000, 0.875000000000000, 0.308821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 125 coordinates: [ 0.645439820000000, 0.125000000000000, 0.808821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 126 coordinates: [ 0.645439820000000, 0.375000000000000, 0.808821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 127 coordinates: [ 0.645439820000000, 0.625000000000000, 0.808821475000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 128 coordinates: [ 0.645439820000000, 0.875000000000000, 0.808821475000000 ] mass: 126.904470 reduced_to: 89born_effective_charge:- # 1 (Bi) - [ 0.329826340000000, 0.000000000000000, 0.817678620000000 ] - [ -0.000000000000000, 0.198148470000000, -0.000000000000000 ] - [ -0.143240730000000, 0.000000000000000, 0.325589690000000 ]- # 2 (Bi) - [ 1.850977740000000, 0.000000000000000, -1.031646790000000 ] - 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