# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f9780939-8c94-45ab-94d6-761595e41d3d/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 BaCl2 / P-62m (189) / materials id 567680](https://mdr.nims.go.jp/datasets/4880433e-8d41-4155-a8cb-63c884459256) ## 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: - [ 8.022781170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.011390590000000, 6.947932300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.604869030000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 137.327000 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.743808630000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.589166060000000, 0.589166060000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.410833940000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.256191370000000, 0.256191370000000, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.410833940000000, 0.500000000000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.743808630000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.124645054976615, 0.071963856156633, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.143927712133868, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.217161442265818 ] # c*unit_cell: lattice: - [ 8.022781170000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.011390590000000, 6.947932300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.604869030000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.000000000000000, 0.743808630000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.589166060000000, 0.589166060000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.410833940000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.256191370000000, 0.256191370000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.410833940000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.743808630000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 9supercell: lattice: - [ 16.045562340000000, 0.000000000000000, 0.000000000000000 ] # a - [ -8.022781180000001, 13.895864599999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.419476119999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 22 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 23 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 24 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 37 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 38 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 39 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 40 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Ba # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 33 - symbol: Cl # 49 coordinates: [ 0.000000000000000, 0.371904315000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.500000000000000, 0.371904315000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.000000000000000, 0.871904315000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.500000000000000, 0.871904315000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.000000000000000, 0.371904315000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.500000000000000, 0.371904315000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.000000000000000, 0.871904315000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.500000000000000, 0.871904315000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.000000000000000, 0.371904315000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.500000000000000, 0.371904315000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.000000000000000, 0.871904315000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 60 coordinates: [ 0.500000000000000, 0.871904315000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 61 coordinates: [ 0.000000000000000, 0.371904315000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 62 coordinates: [ 0.500000000000000, 0.371904315000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 63 coordinates: [ 0.000000000000000, 0.871904315000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 64 coordinates: [ 0.500000000000000, 0.871904315000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 65 coordinates: [ 0.294583030000000, 0.294583030000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.794583030000000, 0.294583030000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.294583030000000, 0.794583030000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.794583030000000, 0.794583030000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.294583030000000, 0.294583030000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 70 coordinates: [ 0.794583030000000, 0.294583030000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 71 coordinates: [ 0.294583030000000, 0.794583030000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 72 coordinates: [ 0.794583030000000, 0.794583030000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 73 coordinates: [ 0.294583030000000, 0.294583030000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 74 coordinates: [ 0.794583030000000, 0.294583030000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 75 coordinates: [ 0.294583030000000, 0.794583030000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 76 coordinates: [ 0.794583030000000, 0.794583030000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 77 coordinates: [ 0.294583030000000, 0.294583030000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 78 coordinates: [ 0.794583030000000, 0.294583030000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 79 coordinates: [ 0.294583030000000, 0.794583030000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 80 coordinates: [ 0.794583030000000, 0.794583030000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 81 coordinates: [ 0.205416970000000, 0.000000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 82 coordinates: [ 0.705416970000000, 0.000000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 83 coordinates: [ 0.205416970000000, 0.500000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 84 coordinates: [ 0.705416970000000, 0.500000000000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 81 - 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symbol: Cl # 94 coordinates: [ 0.705416970000000, 0.000000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 95 coordinates: [ 0.205416970000000, 0.500000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 96 coordinates: [ 0.705416970000000, 0.500000000000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 81 - symbol: Cl # 97 coordinates: [ 0.128095685000000, 0.128095685000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.628095685000000, 0.128095685000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.128095685000000, 0.628095685000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.628095685000000, 0.628095685000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.128095685000000, 0.128095685000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.628095685000000, 0.128095685000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.128095685000000, 0.628095685000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 104 coordinates: [ 0.628095685000000, 0.628095685000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 105 coordinates: [ 0.128095685000000, 0.128095685000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 106 coordinates: [ 0.628095685000000, 0.128095685000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 107 coordinates: [ 0.128095685000000, 0.628095685000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 108 coordinates: [ 0.628095685000000, 0.628095685000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 109 coordinates: [ 0.128095685000000, 0.128095685000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 110 coordinates: [ 0.628095685000000, 0.128095685000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 111 coordinates: [ 0.128095685000000, 0.628095685000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 112 coordinates: [ 0.628095685000000, 0.628095685000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 113 coordinates: [ 0.000000000000000, 0.205416970000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 114 coordinates: [ 0.500000000000000, 0.205416970000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 115 coordinates: [ 0.000000000000000, 0.705416970000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 116 coordinates: [ 0.500000000000000, 0.705416970000000, 0.125000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 117 coordinates: [ 0.000000000000000, 0.205416970000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 118 coordinates: [ 0.500000000000000, 0.205416970000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 119 coordinates: [ 0.000000000000000, 0.705416970000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 120 coordinates: [ 0.500000000000000, 0.705416970000000, 0.375000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 121 coordinates: [ 0.000000000000000, 0.205416970000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 122 coordinates: [ 0.500000000000000, 0.205416970000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 123 coordinates: [ 0.000000000000000, 0.705416970000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 124 coordinates: [ 0.500000000000000, 0.705416970000000, 0.625000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 125 coordinates: [ 0.000000000000000, 0.205416970000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 126 coordinates: [ 0.500000000000000, 0.205416970000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 127 coordinates: [ 0.000000000000000, 0.705416970000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 128 coordinates: [ 0.500000000000000, 0.705416970000000, 0.875000000000000 ] mass: 35.453000 reduced_to: 113 - symbol: Cl # 129 coordinates: [ 0.371904315000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 130 coordinates: [ 0.871904315000000, 0.000000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 131 coordinates: [ 0.371904315000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 132 coordinates: [ 0.871904315000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 133 coordinates: [ 0.371904315000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 134 coordinates: [ 0.871904315000000, 0.000000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 135 coordinates: [ 0.371904315000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 136 coordinates: [ 0.871904315000000, 0.500000000000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 137 coordinates: [ 0.371904315000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 138 coordinates: [ 0.871904315000000, 0.000000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 139 coordinates: [ 0.371904315000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 140 coordinates: [ 0.871904315000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 141 coordinates: [ 0.371904315000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 142 coordinates: [ 0.871904315000000, 0.000000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 143 coordinates: [ 0.371904315000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 129 - symbol: Cl # 144 coordinates: [ 0.871904315000000, 0.500000000000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 129born_effective_charge:- # 1 (Ba) - [ 2.521941560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.521941560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.906760720000000 ]- # 2 (Ba) - [ 2.803077170000000, -0.026454370000000, 0.000000000000000 ] - 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