# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f1d2dc26-2117-4918-9878-4c2c640d5d38/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 BaAg2(HgO2)2 / P4/nbm (125) / materials id 557862](https://mdr.nims.go.jp/datasets/8d047a69-923a-4421-bde5-2b408ee411a0) ## 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/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.791650440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.791650440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.013414190000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.777914570000000 ] mass: 200.590000 - symbol: Hg # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.222085430000000 ] mass: 200.590000 - symbol: Hg # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.222085430000000 ] mass: 200.590000 - symbol: Hg # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.777914570000000 ] mass: 200.590000 - symbol: O # 11 coordinates: [ 0.289103790000000, 0.789103790000000, 0.789462660000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.210896210000000, 0.710896210000000, 0.210537340000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.710896210000000, 0.210896210000000, 0.789462660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.789103790000000, 0.289103790000000, 0.210537340000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.210896210000000, 0.289103790000000, 0.789462660000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.710896210000000, 0.789103790000000, 0.210537340000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.289103790000000, 0.210896210000000, 0.210537340000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.789103790000000, 0.710896210000000, 0.789462660000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.147239615588932, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.147239615588932, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142583907482013 ] # c*unit_cell: lattice: - [ 6.791650440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.791650440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.013414190000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 reduced_to: 6 - symbol: Hg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.777914570000000 ] mass: 200.590000 reduced_to: 7 - symbol: Hg # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.222085430000000 ] mass: 200.590000 reduced_to: 8 - symbol: Hg # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.222085430000000 ] mass: 200.590000 reduced_to: 9 - symbol: Hg # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.777914570000000 ] mass: 200.590000 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.289103790000000, 0.789103790000000, 0.789462660000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.210896210000000, 0.710896210000000, 0.210537340000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.710896210000000, 0.210896210000000, 0.789462660000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.789103790000000, 0.289103790000000, 0.210537340000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.210896210000000, 0.289103790000000, 0.789462660000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.710896210000000, 0.789103790000000, 0.210537340000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.289103790000000, 0.210896210000000, 0.210537340000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.789103790000000, 0.710896210000000, 0.789462660000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 13.583300879999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.583300879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.026828380000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ag # 17 coordinates: [ 0.125000000000000, 0.375000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 20 coordinates: [ 0.625000000000000, 0.875000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 21 coordinates: [ 0.125000000000000, 0.375000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 22 coordinates: [ 0.625000000000000, 0.375000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 23 coordinates: [ 0.125000000000000, 0.875000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 24 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 25 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 26 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 27 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 28 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 29 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 30 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 25 - symbol: Ag # 31 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 25 - 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symbol: Ag # 41 coordinates: [ 0.125000000000000, 0.125000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 42 coordinates: [ 0.625000000000000, 0.125000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 43 coordinates: [ 0.125000000000000, 0.625000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 44 coordinates: [ 0.625000000000000, 0.625000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 45 coordinates: [ 0.125000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 46 coordinates: [ 0.625000000000000, 0.125000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Ag # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 41 - symbol: Hg # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.388957285000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.388957285000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.388957285000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.388957285000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.888957285000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.888957285000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.888957285000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.888957285000000 ] mass: 200.590000 reduced_to: 49 - symbol: Hg # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.111042715000000 ] mass: 200.590000 reduced_to: 57 - symbol: Hg # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.111042715000000 ] mass: 200.590000 reduced_to: 57 - 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symbol: Hg # 77 coordinates: [ 0.250000000000000, 0.000000000000000, 0.888957285000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 78 coordinates: [ 0.750000000000000, 0.000000000000000, 0.888957285000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 79 coordinates: [ 0.250000000000000, 0.500000000000000, 0.888957285000000 ] mass: 200.590000 reduced_to: 73 - symbol: Hg # 80 coordinates: [ 0.750000000000000, 0.500000000000000, 0.888957285000000 ] mass: 200.590000 reduced_to: 73 - symbol: O # 81 coordinates: [ 0.144551895000000, 0.394551895000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.644551895000000, 0.394551895000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.144551895000000, 0.894551895000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.644551895000000, 0.894551895000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.144551895000000, 0.394551895000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 81 - 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symbol: O # 95 coordinates: [ 0.105448105000000, 0.855448105000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 96 coordinates: [ 0.605448105000000, 0.855448105000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 97 coordinates: [ 0.355448105000000, 0.105448105000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.855448105000000, 0.105448105000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.355448105000000, 0.605448105000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.855448105000000, 0.605448105000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.355448105000000, 0.105448105000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 102 coordinates: [ 0.855448105000000, 0.105448105000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 103 coordinates: [ 0.355448105000000, 0.605448105000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 104 coordinates: [ 0.855448105000000, 0.605448105000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 105 coordinates: [ 0.394551895000000, 0.144551895000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.894551895000000, 0.144551895000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.394551895000000, 0.644551895000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.894551895000000, 0.644551895000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.394551895000000, 0.144551895000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 110 coordinates: [ 0.894551895000000, 0.144551895000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 111 coordinates: [ 0.394551895000000, 0.644551895000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 112 coordinates: [ 0.894551895000000, 0.644551895000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 113 coordinates: [ 0.105448105000000, 0.144551895000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.605448105000000, 0.144551895000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.105448105000000, 0.644551895000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.605448105000000, 0.644551895000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.105448105000000, 0.144551895000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 118 coordinates: [ 0.605448105000000, 0.144551895000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 119 coordinates: [ 0.105448105000000, 0.644551895000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 120 coordinates: [ 0.605448105000000, 0.644551895000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 121 coordinates: [ 0.355448105000000, 0.394551895000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.855448105000000, 0.394551895000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.355448105000000, 0.894551895000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.855448105000000, 0.894551895000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.355448105000000, 0.394551895000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 126 coordinates: [ 0.855448105000000, 0.394551895000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 127 coordinates: [ 0.355448105000000, 0.894551895000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 128 coordinates: [ 0.855448105000000, 0.894551895000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 121 - symbol: O # 129 coordinates: [ 0.144551895000000, 0.105448105000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.644551895000000, 0.105448105000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.144551895000000, 0.605448105000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.644551895000000, 0.605448105000000, 0.105268670000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.144551895000000, 0.105448105000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 134 coordinates: [ 0.644551895000000, 0.105448105000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 135 coordinates: [ 0.144551895000000, 0.605448105000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 136 coordinates: [ 0.644551895000000, 0.605448105000000, 0.605268670000000 ] mass: 15.999400 reduced_to: 129 - symbol: O # 137 coordinates: [ 0.394551895000000, 0.355448105000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.894551895000000, 0.355448105000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.394551895000000, 0.855448105000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 140 coordinates: [ 0.894551895000000, 0.855448105000000, 0.394731330000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.394551895000000, 0.355448105000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 142 coordinates: [ 0.894551895000000, 0.355448105000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 143 coordinates: [ 0.394551895000000, 0.855448105000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 137 - symbol: O # 144 coordinates: [ 0.894551895000000, 0.855448105000000, 0.894731330000000 ] mass: 15.999400 reduced_to: 137born_effective_charge:- # 1 (Ba) - [ 2.982757200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.982757200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.996962790000000 ]- # 2 (Ba) - [ 2.982757200000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.982757200000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.996962790000000 ]- # 3 (Ag) - 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