# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f72a5e6-267d-41bb-b9ca-8ea8f0485111/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 AlCuSe2 / I-42d (122) / materials id 8016](https://mdr.nims.go.jp/datasets/1934d2e0-1a13-478c-8956-49e4b13b5625) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.776779790000000, 2.776779790000000, 5.511793310000000 ] # a - [ 2.776779790000000, -2.776779790000000, 5.511793310000000 ] # b - [ 2.776779790000000, 2.776779790000000, -5.511793310000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.122407030000000, 0.125000000000000, 0.497407030000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.875000000000000, 0.372407030000000, 0.997407030000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.375000000000000, 0.877592970000000, 0.002592970000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.627592970000000, 0.625000000000000, 0.502592970000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.180064692850563, 0.090714577248906 ] # a* - [ 0.180064692850563, 0.000000000000000, 0.090714577248906 ] # b* - [ 0.180064692850563, 0.180064692850563, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.553559580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.553559580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.023586620000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Se # 9 coordinates: [ 0.750000000000000, 0.747407030000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.747407030000000, 0.250000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.252592970000000, 0.750000000000000, 0.625000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.250000000000000, 0.252592970000000, 0.375000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.250000000000000, 0.247407030000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.247407030000000, 0.750000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.752592970000000, 0.250000000000000, 0.125000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.750000000000000, 0.752592970000000, 0.875000000000000 ] mass: 78.960000 reduced_to: 12supercell: lattice: - [ 11.107119160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.107119160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.047173239999999 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Cu # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 33 - symbol: Cu # 57 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 58 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 59 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 60 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Cu # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 41 - symbol: Se # 65 coordinates: [ 0.375000000000000, 0.373703515000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.875000000000000, 0.373703515000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.375000000000000, 0.873703515000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.875000000000000, 0.873703515000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.375000000000000, 0.373703515000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 70 coordinates: [ 0.875000000000000, 0.373703515000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 71 coordinates: [ 0.375000000000000, 0.873703515000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 72 coordinates: [ 0.875000000000000, 0.873703515000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 73 coordinates: [ 0.373703515000000, 0.125000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.873703515000000, 0.125000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.373703515000000, 0.625000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.873703515000000, 0.625000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.373703515000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.873703515000000, 0.125000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.373703515000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.873703515000000, 0.625000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.126296485000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.626296485000000, 0.375000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.126296485000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.626296485000000, 0.875000000000000, 0.312500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.126296485000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 86 coordinates: [ 0.626296485000000, 0.375000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 87 coordinates: [ 0.126296485000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 88 coordinates: [ 0.626296485000000, 0.875000000000000, 0.812500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 89 coordinates: [ 0.125000000000000, 0.126296485000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.625000000000000, 0.126296485000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.125000000000000, 0.626296485000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.625000000000000, 0.626296485000000, 0.187500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.125000000000000, 0.126296485000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 94 coordinates: [ 0.625000000000000, 0.126296485000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 95 coordinates: [ 0.125000000000000, 0.626296485000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 96 coordinates: [ 0.625000000000000, 0.626296485000000, 0.687500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 97 coordinates: [ 0.125000000000000, 0.123703515000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 98 coordinates: [ 0.625000000000000, 0.123703515000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 99 coordinates: [ 0.125000000000000, 0.623703515000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 100 coordinates: [ 0.625000000000000, 0.623703515000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 101 coordinates: [ 0.125000000000000, 0.123703515000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 102 coordinates: [ 0.625000000000000, 0.123703515000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 103 coordinates: [ 0.125000000000000, 0.623703515000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 104 coordinates: [ 0.625000000000000, 0.623703515000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 105 coordinates: [ 0.123703515000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 106 coordinates: [ 0.623703515000000, 0.375000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 107 coordinates: [ 0.123703515000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 108 coordinates: [ 0.623703515000000, 0.875000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 109 coordinates: [ 0.123703515000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 110 coordinates: [ 0.623703515000000, 0.375000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 111 coordinates: [ 0.123703515000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 112 coordinates: [ 0.623703515000000, 0.875000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 113 coordinates: [ 0.376296485000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 114 coordinates: [ 0.876296485000000, 0.125000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 115 coordinates: [ 0.376296485000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 116 coordinates: [ 0.876296485000000, 0.625000000000000, 0.062500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 117 coordinates: [ 0.376296485000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 118 coordinates: [ 0.876296485000000, 0.125000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 119 coordinates: [ 0.376296485000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 120 coordinates: [ 0.876296485000000, 0.625000000000000, 0.562500000000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 121 coordinates: [ 0.375000000000000, 0.376296485000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 122 coordinates: [ 0.875000000000000, 0.376296485000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 123 coordinates: [ 0.375000000000000, 0.876296485000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 124 coordinates: [ 0.875000000000000, 0.876296485000000, 0.437500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 125 coordinates: [ 0.375000000000000, 0.376296485000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 126 coordinates: [ 0.875000000000000, 0.376296485000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 127 coordinates: [ 0.375000000000000, 0.876296485000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 128 coordinates: [ 0.875000000000000, 0.876296485000000, 0.937500000000000 ] mass: 78.960000 reduced_to: 89born_effective_charge:- # 1 (Al) - [ 2.431107400000000, 0.071117140000000, -0.000000000000000 ] - [ -0.071117140000000, 2.431107400000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.582348680000000 ]- # 2 (Al) - [ 2.431107400000000, -0.071117140000000, 0.000000000000000 ] - [ 0.071117140000000, 2.431107400000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.582348680000000 ]- # 3 (Cu) - [ 0.905333080000000, 0.096293380000000, 0.000000000000000 ] - [ -0.096293380000000, 0.905333080000000, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 0.924218980000000 ]- # 4 (Cu) - [ 0.905333080000000, -0.096293380000000, -0.000000000000000 ] - [ 0.096293380000000, 0.905333080000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.924218980000000 ]- # 5 (Se) - [ -1.804280240000000, 0.000000000000000, -0.667978450000000 ] - [ 0.000000000000000, -1.532160250000000, 0.000000000000000 ] - [ -0.627414460000000, 0.000000000000000, -1.753283830000000 ]- # 6 (Se) - [ -1.532160250000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.804280240000000, -0.667978450000000 ] - [ -0.000000000000000, -0.627414460000000, -1.753283830000000 ]- # 7 (Se) - [ -1.532160250000000, -0.000000000000000, 0.000000000000000 ] - 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