# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6f09541c-2ca8-44e4-9f02-4d646b4c4605/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 AlCuS2 / I-42d (122) / materials id 4979](https://mdr.nims.go.jp/datasets/d35093c7-0980-47c3-ad9f-89a72793715b) ## 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: - [ -2.624321275000000, 2.624321275000000, 5.226313460000000 ] # a - [ 2.624321275000000, -2.624321275000000, 5.226313460000000 ] # b - [ 2.624321275000000, 2.624321275000000, -5.226313460000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: S # 3 coordinates: [ 0.875000000000000, 0.873217430000000, 0.498217430000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.623217430000000, 0.125000000000000, 0.998217430000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.375000000000000, 0.376782570000000, 0.501782570000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.126782570000000, 0.625000000000000, 0.001782570000000 ] mass: 32.065000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.190525453100250, 0.095669730456619 ] # a* - [ 0.190525453100250, 0.000000000000000, 0.095669730456619 ] # b* - [ 0.190525453100250, 0.190525453100250, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.248642550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.248642550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.452626920000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.248217430000000, 0.250000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.750000000000000, 0.248217430000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.751782570000000, 0.750000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.250000000000000, 0.751782570000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.748217430000000, 0.750000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 10 coordinates: [ 0.250000000000000, 0.748217430000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 11 coordinates: [ 0.251782570000000, 0.250000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.750000000000000, 0.251782570000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 8 - symbol: Cu # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 14 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 14supercell: lattice: - [ 10.497285099999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.497285099999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.905253840000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 9 - symbol: S # 33 coordinates: [ 0.124108715000000, 0.125000000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.624108715000000, 0.125000000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.124108715000000, 0.625000000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.624108715000000, 0.625000000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.124108715000000, 0.125000000000000, 0.812500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.624108715000000, 0.125000000000000, 0.812500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.124108715000000, 0.625000000000000, 0.812500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.624108715000000, 0.625000000000000, 0.812500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.375000000000000, 0.124108715000000, 0.187500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.875000000000000, 0.124108715000000, 0.187500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.375000000000000, 0.624108715000000, 0.187500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.875000000000000, 0.624108715000000, 0.187500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.375000000000000, 0.124108715000000, 0.687500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.875000000000000, 0.124108715000000, 0.687500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.375000000000000, 0.624108715000000, 0.687500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.875000000000000, 0.624108715000000, 0.687500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.375891285000000, 0.375000000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.875891285000000, 0.375000000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.375891285000000, 0.875000000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.875891285000000, 0.875000000000000, 0.312500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.375891285000000, 0.375000000000000, 0.812500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.875891285000000, 0.375000000000000, 0.812500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.375891285000000, 0.875000000000000, 0.812500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 56 coordinates: [ 0.875891285000000, 0.875000000000000, 0.812500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 57 coordinates: [ 0.125000000000000, 0.375891285000000, 0.187500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.625000000000000, 0.375891285000000, 0.187500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.125000000000000, 0.875891285000000, 0.187500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.625000000000000, 0.875891285000000, 0.187500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.125000000000000, 0.375891285000000, 0.687500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.625000000000000, 0.375891285000000, 0.687500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.125000000000000, 0.875891285000000, 0.687500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.625000000000000, 0.875891285000000, 0.687500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.374108715000000, 0.375000000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 66 coordinates: [ 0.874108715000000, 0.375000000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 67 coordinates: [ 0.374108715000000, 0.875000000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 68 coordinates: [ 0.874108715000000, 0.875000000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 69 coordinates: [ 0.374108715000000, 0.375000000000000, 0.562500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 70 coordinates: [ 0.874108715000000, 0.375000000000000, 0.562500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 71 coordinates: [ 0.374108715000000, 0.875000000000000, 0.562500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 72 coordinates: [ 0.874108715000000, 0.875000000000000, 0.562500000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 73 coordinates: [ 0.125000000000000, 0.374108715000000, 0.437500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 74 coordinates: [ 0.625000000000000, 0.374108715000000, 0.437500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 75 coordinates: [ 0.125000000000000, 0.874108715000000, 0.437500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 76 coordinates: [ 0.625000000000000, 0.874108715000000, 0.437500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 77 coordinates: [ 0.125000000000000, 0.374108715000000, 0.937500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 78 coordinates: [ 0.625000000000000, 0.374108715000000, 0.937500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 79 coordinates: [ 0.125000000000000, 0.874108715000000, 0.937500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 80 coordinates: [ 0.625000000000000, 0.874108715000000, 0.937500000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 81 coordinates: [ 0.125891285000000, 0.125000000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.625891285000000, 0.125000000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.125891285000000, 0.625000000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.625891285000000, 0.625000000000000, 0.062500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.125891285000000, 0.125000000000000, 0.562500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 86 coordinates: [ 0.625891285000000, 0.125000000000000, 0.562500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 87 coordinates: [ 0.125891285000000, 0.625000000000000, 0.562500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 88 coordinates: [ 0.625891285000000, 0.625000000000000, 0.562500000000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 89 coordinates: [ 0.375000000000000, 0.125891285000000, 0.437500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.875000000000000, 0.125891285000000, 0.437500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.375000000000000, 0.625891285000000, 0.437500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.875000000000000, 0.625891285000000, 0.437500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.375000000000000, 0.125891285000000, 0.937500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 94 coordinates: [ 0.875000000000000, 0.125891285000000, 0.937500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 95 coordinates: [ 0.375000000000000, 0.625891285000000, 0.937500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 96 coordinates: [ 0.875000000000000, 0.625891285000000, 0.937500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 97 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 121 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 122 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 123 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 124 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 125 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 126 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 127 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 128 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 105born_effective_charge:- # 1 (Al) - [ 2.636531970000000, -0.025502670000000, 0.000000000000000 ] - [ 0.025502670000000, 2.636531970000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.687537200000000 ]- # 2 (Al) - [ 2.636531970000000, 0.025502670000000, -0.000000000000000 ] - [ -0.025502670000000, 2.636531970000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.687537200000000 ]- # 3 (S) - [ -1.532519430000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.689070400000000, -0.653627160000000 ] - [ -0.000000000000000, -0.642918900000000, -1.640894900000000 ]- # 4 (S) - [ -1.689070400000000, 0.000000000000000, -0.653627160000000 ] - [ 0.000000000000000, -1.532519430000000, 0.000000000000000 ] - [ -0.642918900000000, 0.000000000000000, -1.640894900000000 ]- # 5 (S) - [ -1.532519430000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.689070400000000, 0.653627160000000 ] - [ 0.000000000000000, 0.642918900000000, -1.640894900000000 ]- # 6 (S) - [ -1.689070400000000, 0.000000000000000, 0.653627160000000 ] - [ 0.000000000000000, -1.532519430000000, -0.000000000000000 ] - [ 0.642918900000000, -0.000000000000000, -1.640894900000000 ]- # 7 (Cu) - [ 0.585057860000000, -0.099014970000000, 0.000000000000000 ] - 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