# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/06d6269c-269a-4d6e-b3b9-84d2a23ef58c/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 Ba2SrI6 / P-62m (189) / materials id 760418](https://mdr.nims.go.jp/datasets/64928519-bd80-4b7d-a696-c9c80bbd360f) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - [ 9.043502869999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.521751430000000, 7.831903220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.923628860000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 137.327000 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: I # 4 coordinates: [ 0.405631070000000, 0.405631070000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 5 coordinates: [ 0.749836730000000, 0.749836730000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.594368930000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.250163270000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.250163270000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.594368930000000, 0.000000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.110576622175606, 0.063841442546211, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.127682885233610, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.203102229764735 ] # c*unit_cell: lattice: - [ 9.043502869999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.521751430000000, 7.831903220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.923628860000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 3 - symbol: I # 4 coordinates: [ 0.405631070000000, 0.405631070000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.749836730000000, 0.749836730000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.594368930000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.000000000000000, 0.250163270000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.250163270000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.000000000000000, 0.594368930000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 9supercell: lattice: - [ 18.087005739999999, 0.000000000000000, 0.000000000000000 ] # a - [ -9.043502860000000, 15.663806440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.694515440000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Sr # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 42 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 43 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 44 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 33 - symbol: I # 49 coordinates: [ 0.202815535000000, 0.202815535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.702815535000000, 0.202815535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.202815535000000, 0.702815535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.702815535000000, 0.702815535000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.202815535000000, 0.202815535000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 54 coordinates: [ 0.702815535000000, 0.202815535000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 55 coordinates: [ 0.202815535000000, 0.702815535000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 56 coordinates: [ 0.702815535000000, 0.702815535000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 57 coordinates: [ 0.202815535000000, 0.202815535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 58 coordinates: [ 0.702815535000000, 0.202815535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 59 coordinates: [ 0.202815535000000, 0.702815535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 60 coordinates: [ 0.702815535000000, 0.702815535000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 61 coordinates: [ 0.202815535000000, 0.202815535000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 62 coordinates: [ 0.702815535000000, 0.202815535000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 63 coordinates: [ 0.202815535000000, 0.702815535000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 64 coordinates: [ 0.702815535000000, 0.702815535000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 65 coordinates: [ 0.374918365000000, 0.374918365000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.874918365000000, 0.374918365000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 65 - 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symbol: I # 76 coordinates: [ 0.874918365000000, 0.874918365000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 77 coordinates: [ 0.374918365000000, 0.374918365000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 78 coordinates: [ 0.874918365000000, 0.374918365000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 79 coordinates: [ 0.374918365000000, 0.874918365000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 80 coordinates: [ 0.874918365000000, 0.874918365000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 81 coordinates: [ 0.297184465000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.797184465000000, 0.000000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.297184465000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.797184465000000, 0.500000000000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 81 - 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symbol: I # 94 coordinates: [ 0.797184465000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 95 coordinates: [ 0.297184465000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 96 coordinates: [ 0.797184465000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 97 coordinates: [ 0.000000000000000, 0.125081635000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.500000000000000, 0.125081635000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.000000000000000, 0.625081635000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.500000000000000, 0.625081635000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.000000000000000, 0.125081635000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 102 coordinates: [ 0.500000000000000, 0.125081635000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 103 coordinates: [ 0.000000000000000, 0.625081635000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 104 coordinates: [ 0.500000000000000, 0.625081635000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 105 coordinates: [ 0.000000000000000, 0.125081635000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 106 coordinates: [ 0.500000000000000, 0.125081635000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 107 coordinates: [ 0.000000000000000, 0.625081635000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 108 coordinates: [ 0.500000000000000, 0.625081635000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 109 coordinates: [ 0.000000000000000, 0.125081635000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 110 coordinates: [ 0.500000000000000, 0.125081635000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 111 coordinates: [ 0.000000000000000, 0.625081635000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 112 coordinates: [ 0.500000000000000, 0.625081635000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 113 coordinates: [ 0.125081635000000, 0.000000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.625081635000000, 0.000000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.125081635000000, 0.500000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.625081635000000, 0.500000000000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.125081635000000, 0.000000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 118 coordinates: [ 0.625081635000000, 0.000000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 119 coordinates: [ 0.125081635000000, 0.500000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 120 coordinates: [ 0.625081635000000, 0.500000000000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 121 coordinates: [ 0.125081635000000, 0.000000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 122 coordinates: [ 0.625081635000000, 0.000000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 123 coordinates: [ 0.125081635000000, 0.500000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 124 coordinates: [ 0.625081635000000, 0.500000000000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 125 coordinates: [ 0.125081635000000, 0.000000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 126 coordinates: [ 0.625081635000000, 0.000000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 127 coordinates: [ 0.125081635000000, 0.500000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 128 coordinates: [ 0.625081635000000, 0.500000000000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 129 coordinates: [ 0.000000000000000, 0.297184465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 130 coordinates: [ 0.500000000000000, 0.297184465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 131 coordinates: [ 0.000000000000000, 0.797184465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 132 coordinates: [ 0.500000000000000, 0.797184465000000, 0.000000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 133 coordinates: [ 0.000000000000000, 0.297184465000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 134 coordinates: [ 0.500000000000000, 0.297184465000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 135 coordinates: [ 0.000000000000000, 0.797184465000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 136 coordinates: [ 0.500000000000000, 0.797184465000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 137 coordinates: [ 0.000000000000000, 0.297184465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 138 coordinates: [ 0.500000000000000, 0.297184465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 139 coordinates: [ 0.000000000000000, 0.797184465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 140 coordinates: [ 0.500000000000000, 0.797184465000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 141 coordinates: [ 0.000000000000000, 0.297184465000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 142 coordinates: [ 0.500000000000000, 0.297184465000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 143 coordinates: [ 0.000000000000000, 0.797184465000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 129 - symbol: I # 144 coordinates: [ 0.500000000000000, 0.797184465000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 129born_effective_charge:- # 1 (Ba) - [ 2.917092750000000, -0.041676650000000, 0.000000000000000 ] - [ 0.041676640000000, 2.917092750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.413770070000000 ]- # 2 (Ba) - [ 2.917092754364710, 0.041676642440101, 0.000000000000000 ] - 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