# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c3f03ac9-d28f-48f5-b40d-09d6c257dcba/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 GaSe / P6_3/mmc (194) / materials id 1943](https://mdr.nims.go.jp/datasets/34b3f880-e8f4-4236-9073-ad313db19812) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.744893840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.872446920000000, 3.243173200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.368101310000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824150420000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.324150420000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.175849580000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675849580000000 ] mass: 69.723000 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.395856430000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.895856430000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.604143570000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.104143570000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.267030266470785, 0.154169996224685, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.308339992449370, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.061094441014307 ] # c*unit_cell: lattice: - [ 3.744893840000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.872446920000000, 3.243173200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.368101310000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.324150420000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.175849580000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.675849580000000 ] mass: 69.723000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.395856430000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.895856430000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.604143570000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.104143570000000 ] mass: 78.960000 reduced_to: 8supercell: lattice: - [ 14.979575360000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.489787680000000, 12.972692800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.368101310000000 ] # c points: - symbol: Ga # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.824150420000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 24 coordinates: [ 0.916666667500000, 0.333333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 25 coordinates: [ 0.166666667500000, 0.583333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 26 coordinates: [ 0.416666667500000, 0.583333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 27 coordinates: [ 0.666666667500000, 0.583333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 28 coordinates: [ 0.916666667500000, 0.583333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 29 coordinates: [ 0.166666667500000, 0.833333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 30 coordinates: [ 0.416666667500000, 0.833333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 31 coordinates: [ 0.666666667500000, 0.833333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 32 coordinates: [ 0.916666667500000, 0.833333332500000, 0.324150420000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.175849580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 49 coordinates: [ 0.083333332500000, 0.166666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Ga # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.675849580000000 ] mass: 69.723000 reduced_to: 49 - symbol: Se # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.395856430000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 81 coordinates: [ 0.166666667500000, 0.083333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.416666667500000, 0.083333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.666666667500000, 0.083333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.916666667500000, 0.083333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.166666667500000, 0.333333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.895856430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.604143570000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.104143570000000 ] mass: 78.960000 reduced_to: 113born_effective_charge:- # 1 (Ga) - [ 2.328291400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.328291400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.787404900000000 ]- # 2 (Ga) - [ 2.328291399999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.328291400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.787404900000000 ]- # 3 (Ga) - [ 2.328291400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.328291400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.787404900000000 ]- # 4 (Ga) - [ 2.328291399999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.328291400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.787404900000000 ]- # 5 (Se) - [ -2.328291400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.328291400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.787404900000000 ]- # 6 (Se) - [ -2.328291399999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.328291400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.787404900000000 ]- # 7 (Se) - [ -2.328291400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.328291400000000, 0.000000000000000 ] - 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