# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/62959a28-0dfb-41ba-ba9b-de84977d8da2/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 BaNaP / P-62m (189) / materials id 9732](https://mdr.nims.go.jp/datasets/b520d825-f389-4736-a508-41af352a08f3) ## 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: - [ 7.882239650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.941119830000000, 6.826219780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.649744170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.242533790000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.242533790000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.757466210000000, 0.757466210000000, 0.000000000000000 ] mass: 22.989769 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 30.973762 - symbol: Ba # 7 coordinates: [ 0.412065070000000, 0.412065070000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.587934930000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.587934930000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.126867495078001, 0.073246982480593, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.146493964775333, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.215065595748680 ] # c*unit_cell: lattice: - [ 7.882239650000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.941119830000000, 6.826219780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.649744170000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.242533790000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.242533790000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.757466210000000, 0.757466210000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.412065070000000, 0.412065070000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.587934930000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.587934930000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9supercell: lattice: - [ 15.764479300000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.882239660000000, 13.652439559999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.598976680000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.121266895000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.121266895000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.621266895000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.621266895000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.121266895000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.121266895000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.621266895000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.621266895000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 9 coordinates: [ 0.000000000000000, 0.121266895000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.121266895000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.621266895000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.500000000000000, 0.621266895000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.121266895000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.121266895000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.621266895000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.621266895000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 17 coordinates: [ 0.121266895000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.621266895000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.121266895000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.621266895000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.121266895000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 22 coordinates: [ 0.621266895000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 23 coordinates: [ 0.121266895000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 24 coordinates: [ 0.621266895000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 25 coordinates: [ 0.121266895000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 26 coordinates: [ 0.621266895000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 27 coordinates: [ 0.121266895000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 28 coordinates: [ 0.621266895000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 29 coordinates: [ 0.121266895000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 30 coordinates: [ 0.621266895000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 31 coordinates: [ 0.121266895000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 32 coordinates: [ 0.621266895000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 33 coordinates: [ 0.378733105000000, 0.378733105000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 34 coordinates: [ 0.878733105000000, 0.378733105000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 35 coordinates: [ 0.378733105000000, 0.878733105000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 36 coordinates: [ 0.878733105000000, 0.878733105000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 37 coordinates: [ 0.378733105000000, 0.378733105000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 38 coordinates: [ 0.878733105000000, 0.378733105000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 39 coordinates: [ 0.378733105000000, 0.878733105000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 40 coordinates: [ 0.878733105000000, 0.878733105000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 41 coordinates: [ 0.378733105000000, 0.378733105000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 42 coordinates: [ 0.878733105000000, 0.378733105000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 43 coordinates: [ 0.378733105000000, 0.878733105000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 44 coordinates: [ 0.878733105000000, 0.878733105000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 45 coordinates: [ 0.378733105000000, 0.378733105000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 46 coordinates: [ 0.878733105000000, 0.378733105000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 47 coordinates: [ 0.378733105000000, 0.878733105000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: Na # 48 coordinates: [ 0.878733105000000, 0.878733105000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 33 - symbol: P # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 61 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 62 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 63 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 64 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 81 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 82 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 83 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 84 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 85 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 86 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 87 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 88 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: P # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 81 - symbol: Ba # 97 coordinates: [ 0.206032535000000, 0.206032535000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.706032535000000, 0.206032535000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.206032535000000, 0.706032535000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.706032535000000, 0.706032535000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.206032535000000, 0.206032535000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.706032535000000, 0.206032535000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.206032535000000, 0.706032535000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.706032535000000, 0.706032535000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.206032535000000, 0.206032535000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.706032535000000, 0.206032535000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.206032535000000, 0.706032535000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.706032535000000, 0.706032535000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.206032535000000, 0.206032535000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 110 coordinates: [ 0.706032535000000, 0.206032535000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 111 coordinates: [ 0.206032535000000, 0.706032535000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 112 coordinates: [ 0.706032535000000, 0.706032535000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.293967465000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.293967465000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.793967465000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.793967465000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 117 coordinates: [ 0.000000000000000, 0.293967465000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 118 coordinates: [ 0.500000000000000, 0.293967465000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 119 coordinates: [ 0.000000000000000, 0.793967465000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 120 coordinates: [ 0.500000000000000, 0.793967465000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 121 coordinates: [ 0.000000000000000, 0.293967465000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.293967465000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 123 coordinates: [ 0.000000000000000, 0.793967465000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 124 coordinates: [ 0.500000000000000, 0.793967465000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 125 coordinates: [ 0.000000000000000, 0.293967465000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 126 coordinates: [ 0.500000000000000, 0.293967465000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.793967465000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 128 coordinates: [ 0.500000000000000, 0.793967465000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 113 - symbol: Ba # 129 coordinates: [ 0.293967465000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 130 coordinates: [ 0.793967465000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 131 coordinates: [ 0.293967465000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 132 coordinates: [ 0.793967465000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 133 coordinates: [ 0.293967465000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 134 coordinates: [ 0.793967465000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 135 coordinates: [ 0.293967465000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 136 coordinates: [ 0.793967465000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 137 coordinates: [ 0.293967465000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 138 coordinates: [ 0.793967465000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 139 coordinates: [ 0.293967465000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 140 coordinates: [ 0.793967465000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 141 coordinates: [ 0.293967465000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 142 coordinates: [ 0.793967465000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 143 coordinates: [ 0.293967465000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 129 - symbol: Ba # 144 coordinates: [ 0.793967465000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 129born_effective_charge:- # 1 (Na) - 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