# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1d390940-2289-4942-90e3-6aa182bede4c/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 Ba2InBrO3 / P4/nmm (129) / materials id 555212](https://mdr.nims.go.jp/datasets/be5b02bf-cac0-4cd6-b176-e58356535843) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.250377810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.250377810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.434444239999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.658939630000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.341060370000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.092803710000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.907196290000000 ] mass: 137.327000 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.207525870000000 ] mass: 114.818000 - symbol: In # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.792474130000000 ] mass: 114.818000 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.575467570000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.424532430000000 ] mass: 79.904000 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769455620000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769455620000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230544380000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.927852570000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.230544380000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.072147430000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.235273202689716, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.235273202689716, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.064790152755121 ] # c*unit_cell: lattice: - [ 4.250377810000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.250377810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.434444239999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.341060370000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.092803710000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.907196290000000 ] mass: 137.327000 reduced_to: 4 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.207525870000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.792474130000000 ] mass: 114.818000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.575467570000000 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.424532430000000 ] mass: 79.904000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769455620000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769455620000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230544380000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.927852570000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.230544380000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.072147430000000 ] mass: 15.999400 reduced_to: 14supercell: lattice: - [ 12.751133429999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.751133429999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.434444239999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.658939630000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.341060370000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.341060370000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.341060370000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.341060370000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.341060370000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.341060370000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.341060370000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.341060370000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.341060370000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.092803710000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.092803710000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.092803710000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.092803710000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.092803710000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.092803710000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.092803710000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.092803710000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.092803710000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.907196290000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.907196290000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.907196290000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.907196290000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.907196290000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.907196290000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.907196290000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.907196290000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.907196290000000 ] mass: 137.327000 reduced_to: 28 - symbol: In # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.207525870000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.207525870000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.207525870000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.207525870000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.207525870000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.207525870000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.207525870000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.207525870000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.207525870000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 46 coordinates: [ 0.166666666666667, 0.000000000000000, 0.792474130000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 47 coordinates: [ 0.500000000000000, 0.000000000000000, 0.792474130000000 ] mass: 114.818000 reduced_to: 46 - symbol: In # 48 coordinates: [ 0.833333333333333, 0.000000000000000, 0.792474130000000 ] mass: 114.818000 reduced_to: 46 - 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symbol: Br # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.575467570000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.575467570000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.575467570000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.575467570000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.575467570000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.575467570000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.424532430000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.424532430000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.424532430000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.424532430000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.424532430000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.424532430000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.424532430000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.424532430000000 ] mass: 79.904000 reduced_to: 64 - symbol: Br # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.424532430000000 ] mass: 79.904000 reduced_to: 64 - symbol: O # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.769455620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.769455620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.769455620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.000000000000000, 0.333333333333333, 0.769455620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.333333333333333, 0.333333333333333, 0.769455620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 78 coordinates: [ 0.666666666666667, 0.333333333333333, 0.769455620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 79 coordinates: [ 0.000000000000000, 0.666666666666667, 0.769455620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 80 coordinates: [ 0.333333333333333, 0.666666666666667, 0.769455620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.666666666666667, 0.666666666666667, 0.769455620000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.769455620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.769455620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.769455620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.769455620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.769455620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.769455620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.769455620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.769455620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.769455620000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.230544380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.230544380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.230544380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.230544380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.230544380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.230544380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.230544380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.230544380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.230544380000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.927852570000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.927852570000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.927852570000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.927852570000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.927852570000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.927852570000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.927852570000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.927852570000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.927852570000000 ] mass: 15.999400 reduced_to: 100 - symbol: O # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.230544380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.230544380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.230544380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.230544380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.230544380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.230544380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.230544380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.230544380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.230544380000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.072147430000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.072147430000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.072147430000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.072147430000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.072147430000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.072147430000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.072147430000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.072147430000000 ] mass: 15.999400 reduced_to: 118 - symbol: O # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.072147430000000 ] mass: 15.999400 reduced_to: 118born_effective_charge:- # 1 (Ba) - [ 2.570591490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.570591490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.668403740000000 ]- # 2 (Ba) - [ 2.570591490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.570591490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.668403740000000 ]- # 3 (Ba) - [ 2.451818270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.451818270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.935100560000000 ]- # 4 (Ba) - [ 2.451818270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.451818270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.935100560000000 ]- # 5 (In) - [ 3.500800790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.500800790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.638129080000000 ]- # 6 (In) - [ 3.500800790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.500800790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.638129080000000 ]- # 7 (Br) - [ -1.247659630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.247659630000000, 0.000000000000000 ] - 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