# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ea9d3b89-21d3-40f6-8989-03e1904f0820/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 Mg2Al2Se5 / P-3m1 (164) / materials id 29624](https://mdr.nims.go.jp/datasets/b5540414-953b-4a5e-b8e6-adea60e51e2e) ## 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-3m1" number: 164 Hall_symbol: "-P 3 2\""supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.871561910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.935780960000000, 3.352870970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.139663379999998 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.401792950000000 ] mass: 24.305000 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.598207050000000 ] mass: 24.305000 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.827763640000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.172236360000000 ] mass: 26.981539 - symbol: Se # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894266510000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.105733490000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.314470210000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.685529790000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.258293686952820, 0.149125929916554, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.298251859062742, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.061959160885548 ] # c*unit_cell: lattice: - [ 3.871561910000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.935780960000000, 3.352870970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.139663379999998 ] # c points: - symbol: Mg # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.598207050000000 ] mass: 24.305000 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.827763640000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.172236360000000 ] mass: 26.981539 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.894266510000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.105733490000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.314470210000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.685529790000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 9supercell: lattice: - [ 15.486247640000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.743123840000000, 13.411483880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.139663379999998 ] # c points: - symbol: Mg # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.401792950000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 24 coordinates: [ 0.916666667500000, 0.333333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 25 coordinates: [ 0.166666667500000, 0.583333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 26 coordinates: [ 0.416666667500000, 0.583333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 27 coordinates: [ 0.666666667500000, 0.583333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 28 coordinates: [ 0.916666667500000, 0.583333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 29 coordinates: [ 0.166666667500000, 0.833333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 30 coordinates: [ 0.416666667500000, 0.833333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 31 coordinates: [ 0.666666667500000, 0.833333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Mg # 32 coordinates: [ 0.916666667500000, 0.833333332500000, 0.598207050000000 ] mass: 24.305000 reduced_to: 17 - symbol: Al # 33 coordinates: [ 0.083333332500000, 0.166666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 34 coordinates: [ 0.333333332500000, 0.166666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 35 coordinates: [ 0.583333332500000, 0.166666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 36 coordinates: [ 0.833333332500000, 0.166666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 37 coordinates: [ 0.083333332500000, 0.416666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 38 coordinates: [ 0.333333332500000, 0.416666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 39 coordinates: [ 0.583333332500000, 0.416666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 40 coordinates: [ 0.833333332500000, 0.416666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 41 coordinates: [ 0.083333332500000, 0.666666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 45 coordinates: [ 0.083333332500000, 0.916666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 46 coordinates: [ 0.333333332500000, 0.916666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 47 coordinates: [ 0.583333332500000, 0.916666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 48 coordinates: [ 0.833333332500000, 0.916666667500000, 0.827763640000000 ] mass: 26.981539 reduced_to: 33 - symbol: Al # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.172236360000000 ] mass: 26.981539 reduced_to: 49 - symbol: Se # 65 coordinates: [ 0.166666667500000, 0.083333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.416666667500000, 0.083333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.666666667500000, 0.083333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.916666667500000, 0.083333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.166666667500000, 0.333333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.416666667500000, 0.333333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.666666667500000, 0.333333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.916666667500000, 0.333333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.166666667500000, 0.583333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 74 coordinates: [ 0.416666667500000, 0.583333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 75 coordinates: [ 0.666666667500000, 0.583333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 76 coordinates: [ 0.916666667500000, 0.583333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 77 coordinates: [ 0.166666667500000, 0.833333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 78 coordinates: [ 0.416666667500000, 0.833333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 79 coordinates: [ 0.666666667500000, 0.833333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 80 coordinates: [ 0.916666667500000, 0.833333332500000, 0.894266510000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.105733490000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.314470210000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.685529790000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 130 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 131 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 132 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 134 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 135 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 136 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 137 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 138 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 139 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 140 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 141 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 142 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 143 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 129born_effective_charge:- # 1 (Mg) - [ 2.432567400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.432567400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.990915280000000 ]- # 2 (Mg) - [ 2.432567400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.432567400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.990915280000000 ]- # 3 (Al) - [ 2.578538280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.578538280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.050900770000000 ]- # 4 (Al) - [ 2.578538280000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.578538280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.050900770000000 ]- # 5 (Se) - [ -2.248648600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.248648600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.886374970000000 ]- # 6 (Se) - [ -2.248648600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.248648600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.886374970000000 ]- # 7 (Se) - [ -1.455016910000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.455016910000000, 0.000000000000000 ] - 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