# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/668f42c1-d06c-4f33-a879-6d7d5048a480/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 BaCuSeF / P4/nmm (129) / materials id 9195](https://mdr.nims.go.jp/datasets/b4960c87-b5e1-48bd-8df6-3f9dbb0b1ed1) ## 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, 2 ]primitive_cell: lattice: - [ 4.179245820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.179245820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.067858700000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.151640630000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.848359370000000 ] mass: 78.960000 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.673767320000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.326232680000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.239277621625999, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.239277621625999, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.110279618715276 ] # c*unit_cell: lattice: - [ 4.179245820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.179245820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.067858700000000 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.151640630000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.848359370000000 ] mass: 78.960000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.673767320000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.326232680000000 ] mass: 137.327000 reduced_to: 8supercell: lattice: - [ 12.537737460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.537737460000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.135717400000001 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 28 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 29 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 30 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 31 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 33 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 34 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 35 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 36 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: Cu # 37 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 48 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 49 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 50 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 51 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 52 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 53 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 54 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Cu # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 55 - symbol: Se # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.075820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.075820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.075820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.075820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.075820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.075820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.075820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.075820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.075820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.575820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.575820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.575820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.575820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.575820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.575820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.575820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.575820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.575820315000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.424179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.424179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.424179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.424179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.424179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.424179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.424179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.424179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.424179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.924179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.924179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.924179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.924179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.924179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.924179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.924179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.924179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Se # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.924179685000000 ] mass: 78.960000 reduced_to: 91 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.336883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.336883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.336883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.336883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.336883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.336883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.336883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.336883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.336883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.836883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.836883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.836883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.836883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.836883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.836883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.836883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.836883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.836883660000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.163116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.163116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.163116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.163116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.163116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.163116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.163116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.163116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.163116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.663116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.663116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.663116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.663116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.663116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 141 coordinates: [ 0.833333333333333, 0.333333333333333, 0.663116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 142 coordinates: [ 0.166666666666667, 0.666666666666667, 0.663116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.663116340000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 144 coordinates: [ 0.833333333333333, 0.666666666666667, 0.663116340000000 ] mass: 137.327000 reduced_to: 127born_effective_charge:- # 1 (F) - [ -1.391453470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.391453470000000, 0.000000000000000 ] - 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