# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9af947f5-15f2-4cfb-9329-dce473f2a3db/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 Tb4Se3N2 / C2/m (12) / materials id 30291](https://mdr.nims.go.jp/datasets/a433c7f6-90e4-499d-8806-329fba56d586) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.597319960000000, -1.949559100000000, -0.015327335000000 ] # a - [ 6.597319960000000, 1.949559100000000, -0.015327335000000 ] # b - [ -6.547640110000000, 0.000000000000000, 7.861023050000000 ] # c points: - symbol: N # 1 coordinates: [ 0.649081750000000, 0.649081750000000, 0.361336950000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.350918250000000, 0.350918250000000, 0.638663050000000 ] mass: 14.006700 - symbol: Se # 3 coordinates: [ 0.166075730000000, 0.166075730000000, 0.772210590000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.833924270000000, 0.833924270000000, 0.227789410000000 ] mass: 78.960000 - symbol: Tb # 6 coordinates: [ 0.559504770000000, 0.559504770000000, 0.851451880000000 ] mass: 158.925350 - symbol: Tb # 7 coordinates: [ 0.440495230000000, 0.440495230000000, 0.148548120000000 ] mass: 158.925350 - symbol: Tb # 8 coordinates: [ 0.244477240000000, 0.244477240000000, 0.360091130000000 ] mass: 158.925350 - symbol: Tb # 9 coordinates: [ 0.755522760000000, 0.755522760000000, 0.639908870000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.075935293748050, -0.256468244537957, 0.063248380261315 ] # a* - [ 0.075935293748050, 0.256468244537957, 0.063248380261315 ] # b* - [ 0.000296115576356, 0.000000000000000, 0.127456547557757 ] # c*unit_cell: lattice: - [ 13.194639920000000, 0.000000000000000, -0.030654670000000 ] # a - [ 0.000000000000000, 3.899118200000000, 0.000000000000000 ] # b - [ -6.547640110000000, 0.000000000000000, 7.861023050000000 ] # c points: - symbol: N # 1 coordinates: [ 0.149081750000000, 0.500000000000000, 0.361336950000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.850918250000000, 0.500000000000000, 0.638663050000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.649081750000000, 0.000000000000000, 0.361336950000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.350918250000000, 0.000000000000000, 0.638663050000000 ] mass: 14.006700 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.166075730000000, 0.000000000000000, 0.772210590000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.833924270000000, 0.000000000000000, 0.227789410000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.666075730000000, 0.500000000000000, 0.772210590000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 10 coordinates: [ 0.333924270000000, 0.500000000000000, 0.227789410000000 ] mass: 78.960000 reduced_to: 7 - symbol: Tb # 11 coordinates: [ 0.059504770000000, 0.500000000000000, 0.851451880000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.940495230000000, 0.500000000000000, 0.148548120000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 13 coordinates: [ 0.744477240000000, 0.500000000000000, 0.360091130000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.255522760000000, 0.500000000000000, 0.639908870000000 ] mass: 158.925350 reduced_to: 14 - symbol: Tb # 15 coordinates: [ 0.559504770000000, 0.000000000000000, 0.851451880000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 16 coordinates: [ 0.440495230000000, 0.000000000000000, 0.148548120000000 ] mass: 158.925350 reduced_to: 12 - symbol: Tb # 17 coordinates: [ 0.244477240000000, 0.000000000000000, 0.360091130000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 18 coordinates: [ 0.755522760000000, 0.000000000000000, 0.639908870000000 ] mass: 158.925350 reduced_to: 14supercell: lattice: - [ 13.194639920000000, 0.000000000000000, -0.030654670000000 ] # a - [ 0.000000000000000, 15.596472800000001, 0.000000000000000 ] # b - [ -13.095280219999999, 0.000000000000000, 15.722046100000000 ] # c points: - symbol: N # 1 coordinates: [ 0.149081750000000, 0.125000000000000, 0.180668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.149081750000000, 0.375000000000000, 0.180668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.149081750000000, 0.625000000000000, 0.180668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.149081750000000, 0.875000000000000, 0.180668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.149081750000000, 0.125000000000000, 0.680668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 6 coordinates: [ 0.149081750000000, 0.375000000000000, 0.680668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 7 coordinates: [ 0.149081750000000, 0.625000000000000, 0.680668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 8 coordinates: [ 0.149081750000000, 0.875000000000000, 0.680668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 9 coordinates: [ 0.850918250000000, 0.125000000000000, 0.319331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.850918250000000, 0.375000000000000, 0.319331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.850918250000000, 0.625000000000000, 0.319331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.850918250000000, 0.875000000000000, 0.319331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.850918250000000, 0.125000000000000, 0.819331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 14 coordinates: [ 0.850918250000000, 0.375000000000000, 0.819331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 15 coordinates: [ 0.850918250000000, 0.625000000000000, 0.819331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.850918250000000, 0.875000000000000, 0.819331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 17 coordinates: [ 0.649081750000000, 0.000000000000000, 0.180668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 18 coordinates: [ 0.649081750000000, 0.250000000000000, 0.180668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 19 coordinates: [ 0.649081750000000, 0.500000000000000, 0.180668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 20 coordinates: [ 0.649081750000000, 0.750000000000000, 0.180668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 21 coordinates: [ 0.649081750000000, 0.000000000000000, 0.680668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 22 coordinates: [ 0.649081750000000, 0.250000000000000, 0.680668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 23 coordinates: [ 0.649081750000000, 0.500000000000000, 0.680668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 24 coordinates: [ 0.649081750000000, 0.750000000000000, 0.680668475000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 25 coordinates: [ 0.350918250000000, 0.000000000000000, 0.319331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 26 coordinates: [ 0.350918250000000, 0.250000000000000, 0.319331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 27 coordinates: [ 0.350918250000000, 0.500000000000000, 0.319331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 28 coordinates: [ 0.350918250000000, 0.750000000000000, 0.319331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 29 coordinates: [ 0.350918250000000, 0.000000000000000, 0.819331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 30 coordinates: [ 0.350918250000000, 0.250000000000000, 0.819331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 31 coordinates: [ 0.350918250000000, 0.500000000000000, 0.819331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 32 coordinates: [ 0.350918250000000, 0.750000000000000, 0.819331525000000 ] mass: 14.006700 reduced_to: 9 - symbol: Se # 33 coordinates: [ 0.166075730000000, 0.000000000000000, 0.386105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.166075730000000, 0.250000000000000, 0.386105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.166075730000000, 0.500000000000000, 0.386105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.166075730000000, 0.750000000000000, 0.386105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.166075730000000, 0.000000000000000, 0.886105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.166075730000000, 0.250000000000000, 0.886105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.166075730000000, 0.500000000000000, 0.886105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.166075730000000, 0.750000000000000, 0.886105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.500000000000000, 0.125000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.500000000000000, 0.375000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.500000000000000, 0.625000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.500000000000000, 0.875000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.500000000000000, 0.125000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.500000000000000, 0.375000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.500000000000000, 0.625000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.500000000000000, 0.875000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.833924270000000, 0.000000000000000, 0.113894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.833924270000000, 0.250000000000000, 0.113894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.833924270000000, 0.500000000000000, 0.113894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.833924270000000, 0.750000000000000, 0.113894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.833924270000000, 0.000000000000000, 0.613894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.833924270000000, 0.250000000000000, 0.613894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.833924270000000, 0.500000000000000, 0.613894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.833924270000000, 0.750000000000000, 0.613894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.666075730000000, 0.125000000000000, 0.386105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.666075730000000, 0.375000000000000, 0.386105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 59 coordinates: [ 0.666075730000000, 0.625000000000000, 0.386105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 60 coordinates: [ 0.666075730000000, 0.875000000000000, 0.386105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 61 coordinates: [ 0.666075730000000, 0.125000000000000, 0.886105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 62 coordinates: [ 0.666075730000000, 0.375000000000000, 0.886105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 63 coordinates: [ 0.666075730000000, 0.625000000000000, 0.886105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 64 coordinates: [ 0.666075730000000, 0.875000000000000, 0.886105295000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 66 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 68 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 72 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 73 coordinates: [ 0.333924270000000, 0.125000000000000, 0.113894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 74 coordinates: [ 0.333924270000000, 0.375000000000000, 0.113894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 75 coordinates: [ 0.333924270000000, 0.625000000000000, 0.113894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 76 coordinates: [ 0.333924270000000, 0.875000000000000, 0.113894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 77 coordinates: [ 0.333924270000000, 0.125000000000000, 0.613894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 78 coordinates: [ 0.333924270000000, 0.375000000000000, 0.613894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 79 coordinates: [ 0.333924270000000, 0.625000000000000, 0.613894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 80 coordinates: [ 0.333924270000000, 0.875000000000000, 0.613894705000000 ] mass: 78.960000 reduced_to: 49 - symbol: Tb # 81 coordinates: [ 0.059504770000000, 0.125000000000000, 0.425725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 82 coordinates: [ 0.059504770000000, 0.375000000000000, 0.425725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 83 coordinates: [ 0.059504770000000, 0.625000000000000, 0.425725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 84 coordinates: [ 0.059504770000000, 0.875000000000000, 0.425725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 85 coordinates: [ 0.059504770000000, 0.125000000000000, 0.925725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 86 coordinates: [ 0.059504770000000, 0.375000000000000, 0.925725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 87 coordinates: [ 0.059504770000000, 0.625000000000000, 0.925725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 88 coordinates: [ 0.059504770000000, 0.875000000000000, 0.925725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 89 coordinates: [ 0.940495230000000, 0.125000000000000, 0.074274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 90 coordinates: [ 0.940495230000000, 0.375000000000000, 0.074274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 91 coordinates: [ 0.940495230000000, 0.625000000000000, 0.074274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 92 coordinates: [ 0.940495230000000, 0.875000000000000, 0.074274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 93 coordinates: [ 0.940495230000000, 0.125000000000000, 0.574274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 94 coordinates: [ 0.940495230000000, 0.375000000000000, 0.574274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 95 coordinates: [ 0.940495230000000, 0.625000000000000, 0.574274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 96 coordinates: [ 0.940495230000000, 0.875000000000000, 0.574274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 97 coordinates: [ 0.744477240000000, 0.125000000000000, 0.180045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 98 coordinates: [ 0.744477240000000, 0.375000000000000, 0.180045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 99 coordinates: [ 0.744477240000000, 0.625000000000000, 0.180045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 100 coordinates: [ 0.744477240000000, 0.875000000000000, 0.180045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 101 coordinates: [ 0.744477240000000, 0.125000000000000, 0.680045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 102 coordinates: [ 0.744477240000000, 0.375000000000000, 0.680045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 103 coordinates: [ 0.744477240000000, 0.625000000000000, 0.680045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 104 coordinates: [ 0.744477240000000, 0.875000000000000, 0.680045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 105 coordinates: [ 0.255522760000000, 0.125000000000000, 0.319954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 106 coordinates: [ 0.255522760000000, 0.375000000000000, 0.319954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 107 coordinates: [ 0.255522760000000, 0.625000000000000, 0.319954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 108 coordinates: [ 0.255522760000000, 0.875000000000000, 0.319954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 109 coordinates: [ 0.255522760000000, 0.125000000000000, 0.819954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 110 coordinates: [ 0.255522760000000, 0.375000000000000, 0.819954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 111 coordinates: [ 0.255522760000000, 0.625000000000000, 0.819954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 112 coordinates: [ 0.255522760000000, 0.875000000000000, 0.819954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 113 coordinates: [ 0.559504770000000, 0.000000000000000, 0.425725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 114 coordinates: [ 0.559504770000000, 0.250000000000000, 0.425725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 115 coordinates: [ 0.559504770000000, 0.500000000000000, 0.425725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 116 coordinates: [ 0.559504770000000, 0.750000000000000, 0.425725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 117 coordinates: [ 0.559504770000000, 0.000000000000000, 0.925725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 118 coordinates: [ 0.559504770000000, 0.250000000000000, 0.925725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 119 coordinates: [ 0.559504770000000, 0.500000000000000, 0.925725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 120 coordinates: [ 0.559504770000000, 0.750000000000000, 0.925725940000000 ] mass: 158.925350 reduced_to: 81 - symbol: Tb # 121 coordinates: [ 0.440495230000000, 0.000000000000000, 0.074274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 122 coordinates: [ 0.440495230000000, 0.250000000000000, 0.074274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 123 coordinates: [ 0.440495230000000, 0.500000000000000, 0.074274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 124 coordinates: [ 0.440495230000000, 0.750000000000000, 0.074274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 125 coordinates: [ 0.440495230000000, 0.000000000000000, 0.574274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 126 coordinates: [ 0.440495230000000, 0.250000000000000, 0.574274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 127 coordinates: [ 0.440495230000000, 0.500000000000000, 0.574274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 128 coordinates: [ 0.440495230000000, 0.750000000000000, 0.574274060000000 ] mass: 158.925350 reduced_to: 89 - symbol: Tb # 129 coordinates: [ 0.244477240000000, 0.000000000000000, 0.180045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 130 coordinates: [ 0.244477240000000, 0.250000000000000, 0.180045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 131 coordinates: [ 0.244477240000000, 0.500000000000000, 0.180045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 132 coordinates: [ 0.244477240000000, 0.750000000000000, 0.180045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 133 coordinates: [ 0.244477240000000, 0.000000000000000, 0.680045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 134 coordinates: [ 0.244477240000000, 0.250000000000000, 0.680045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 135 coordinates: [ 0.244477240000000, 0.500000000000000, 0.680045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 136 coordinates: [ 0.244477240000000, 0.750000000000000, 0.680045565000000 ] mass: 158.925350 reduced_to: 97 - symbol: Tb # 137 coordinates: [ 0.755522760000000, 0.000000000000000, 0.319954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 138 coordinates: [ 0.755522760000000, 0.250000000000000, 0.319954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 139 coordinates: [ 0.755522760000000, 0.500000000000000, 0.319954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 140 coordinates: [ 0.755522760000000, 0.750000000000000, 0.319954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 141 coordinates: [ 0.755522760000000, 0.000000000000000, 0.819954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 142 coordinates: [ 0.755522760000000, 0.250000000000000, 0.819954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 143 coordinates: [ 0.755522760000000, 0.500000000000000, 0.819954435000000 ] mass: 158.925350 reduced_to: 105 - symbol: Tb # 144 coordinates: [ 0.755522760000000, 0.750000000000000, 0.819954435000000 ] mass: 158.925350 reduced_to: 105born_effective_charge:- # 1 (N) - [ -3.074536790000000, -0.000000000000000, -0.697445660000000 ] - [ 0.000000000000000, -3.626556610000000, -0.000000000000000 ] - 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