# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ebcdc47f-c3bb-4878-b24b-97fcd88407f2/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 LaCuSeO / P4/nmm (129) / materials id 552488](https://mdr.nims.go.jp/datasets/2674fec7-382c-4fbd-a529-ac6b7daed285) ## 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: - [ 4.011972349999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.011972349999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.612183220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.856952930000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.143047070000000 ] mass: 138.905470 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.330608450000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.669391550000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.249253961084752, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.249253961084752, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.116114575648798 ] # c*unit_cell: lattice: - [ 4.011972350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.011972350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.612183220000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.856952930000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.143047070000000 ] mass: 138.905470 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.330608450000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.669391550000000 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 12.035917049999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.035917049999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.224366440000001 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 22 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 23 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 24 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 25 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 27 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: La # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.428476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.428476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.428476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.428476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.428476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.428476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.428476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.428476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.428476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.928476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.928476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.928476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.928476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.928476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.928476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.928476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.928476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.928476465000000 ] mass: 138.905470 reduced_to: 37 - symbol: La # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.071523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.071523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.071523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.071523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.071523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.071523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.071523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.071523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.071523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.571523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.571523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.571523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.571523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.571523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.571523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.571523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.571523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: La # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.571523535000000 ] mass: 138.905470 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 82 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 83 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Se # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.165304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.165304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.165304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.165304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.165304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.165304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.165304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.165304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.165304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.665304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.665304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.665304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.665304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.665304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.665304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.665304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.665304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.665304225000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.334695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.334695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.334695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.334695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.334695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.334695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.334695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.334695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.334695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.834695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.834695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.834695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.834695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.834695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 141 coordinates: [ 0.833333333333333, 0.333333333333333, 0.834695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 142 coordinates: [ 0.166666666666667, 0.666666666666667, 0.834695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.834695775000000 ] mass: 78.960000 reduced_to: 127 - symbol: Se # 144 coordinates: [ 0.833333333333333, 0.666666666666667, 0.834695775000000 ] mass: 78.960000 reduced_to: 127born_effective_charge:- # 1 (O) - [ -3.179279610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.179279610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.714835940000000 ]- # 2 (O) - [ -3.179279610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.179279610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.714835940000000 ]- # 3 (La) - [ 4.730998750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.730998740000000, 0.000000000000000 ] - 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