# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/42f56806-44c1-4965-bcc7-82f302f75bc9/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 LiCuF4 / P2_1/c (14) / materials id 753257](https://mdr.nims.go.jp/datasets/1e4b9db5-9d19-417e-bc36-5b36a2672139) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.467632720000000, 0.000000000000000, 0.051412500000000 ] # a - [ 0.000000000000000, 4.752549629999999, 0.000000000000000 ] # b - [ -2.745757310000000, 0.000000000000000, 4.996449120000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: F # 5 coordinates: [ 0.854606780000000, 0.294441120000000, 0.199527770000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.854606780000000, 0.205558880000000, 0.699527770000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.673226120000000, 0.680418710000000, 0.362634560000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.326773880000000, 0.180418710000000, 0.137365440000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.673226120000000, 0.819581290000000, 0.862634560000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.326773880000000, 0.319581290000000, 0.637365440000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.145393220000000, 0.794441120000000, 0.300472230000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.145393220000000, 0.705558880000000, 0.800472230000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.181954282484568, 0.000000000000000, 0.099991471787030 ] # a* - [ 0.000000000000000, 0.210413373421205, 0.000000000000000 ] # b* - [ -0.001872274554101, 0.000000000000000, 0.199113243137909 ] # c*unit_cell: lattice: - [ 5.467632720000000, 0.000000000000000, 0.051412500000000 ] # a - [ 0.000000000000000, 4.752549630000000, 0.000000000000000 ] # b - [ -2.745757310000000, 0.000000000000000, 4.996449120000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.854606780000000, 0.294441120000000, 0.199527770000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.854606780000000, 0.205558880000000, 0.699527770000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.673226120000000, 0.680418710000000, 0.362634560000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.326773880000000, 0.180418710000000, 0.137365440000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.673226120000000, 0.819581290000000, 0.862634560000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.326773880000000, 0.319581290000000, 0.637365440000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.145393220000000, 0.794441120000000, 0.300472230000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.145393220000000, 0.705558880000000, 0.800472230000000 ] mass: 18.998403 reduced_to: 12supercell: lattice: - [ 10.935265440000000, 0.000000000000000, 0.102825000000000 ] # a - [ 0.000000000000000, 14.257648889999999, 0.000000000000000 ] # b - [ -5.491514620000000, 0.000000000000000, 9.992898240000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.250000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.750000000000000, 0.333333333333333, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.250000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.750000000000000, 0.666666666666667, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.333333333333333, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.666666666666667, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Cu # 25 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 26 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 29 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 30 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 31 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 32 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 33 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 34 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 35 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 36 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 25 - symbol: Cu # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 39 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 40 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 41 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 42 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 45 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 46 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 47 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: Cu # 48 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 37 - symbol: F # 49 coordinates: [ 0.427303390000000, 0.098147040000000, 0.099763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.927303390000000, 0.098147040000000, 0.099763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.427303390000000, 0.431480373333333, 0.099763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.927303390000000, 0.431480373333333, 0.099763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.427303390000000, 0.764813706666667, 0.099763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.927303390000000, 0.764813706666667, 0.099763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.427303390000000, 0.098147040000000, 0.599763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.927303390000000, 0.098147040000000, 0.599763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.427303390000000, 0.431480373333333, 0.599763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 58 coordinates: [ 0.927303390000000, 0.431480373333333, 0.599763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 59 coordinates: [ 0.427303390000000, 0.764813706666667, 0.599763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 60 coordinates: [ 0.927303390000000, 0.764813706666667, 0.599763885000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 61 coordinates: [ 0.427303390000000, 0.068519626666667, 0.349763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.927303390000000, 0.068519626666667, 0.349763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.427303390000000, 0.401852960000000, 0.349763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 64 coordinates: [ 0.927303390000000, 0.401852960000000, 0.349763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 65 coordinates: [ 0.427303390000000, 0.735186293333333, 0.349763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 66 coordinates: [ 0.927303390000000, 0.735186293333333, 0.349763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 67 coordinates: [ 0.427303390000000, 0.068519626666667, 0.849763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 68 coordinates: [ 0.927303390000000, 0.068519626666667, 0.849763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 69 coordinates: [ 0.427303390000000, 0.401852960000000, 0.849763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 70 coordinates: [ 0.927303390000000, 0.401852960000000, 0.849763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 71 coordinates: [ 0.427303390000000, 0.735186293333333, 0.849763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 72 coordinates: [ 0.927303390000000, 0.735186293333333, 0.849763885000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 73 coordinates: [ 0.336613060000000, 0.226806236666667, 0.181317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.836613060000000, 0.226806236666667, 0.181317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.336613060000000, 0.560139570000000, 0.181317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.836613060000000, 0.560139570000000, 0.181317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.336613060000000, 0.893472903333333, 0.181317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.836613060000000, 0.893472903333333, 0.181317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.336613060000000, 0.226806236666667, 0.681317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.836613060000000, 0.226806236666667, 0.681317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.336613060000000, 0.560139570000000, 0.681317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 82 coordinates: [ 0.836613060000000, 0.560139570000000, 0.681317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 83 coordinates: [ 0.336613060000000, 0.893472903333333, 0.681317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 84 coordinates: [ 0.836613060000000, 0.893472903333333, 0.681317280000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 85 coordinates: [ 0.163386940000000, 0.060139570000000, 0.068682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 86 coordinates: [ 0.663386940000000, 0.060139570000000, 0.068682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 87 coordinates: [ 0.163386940000000, 0.393472903333333, 0.068682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 88 coordinates: [ 0.663386940000000, 0.393472903333333, 0.068682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 89 coordinates: [ 0.163386940000000, 0.726806236666667, 0.068682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 90 coordinates: [ 0.663386940000000, 0.726806236666667, 0.068682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 91 coordinates: [ 0.163386940000000, 0.060139570000000, 0.568682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 92 coordinates: [ 0.663386940000000, 0.060139570000000, 0.568682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 93 coordinates: [ 0.163386940000000, 0.393472903333333, 0.568682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 94 coordinates: [ 0.663386940000000, 0.393472903333333, 0.568682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 95 coordinates: [ 0.163386940000000, 0.726806236666667, 0.568682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 96 coordinates: [ 0.663386940000000, 0.726806236666667, 0.568682720000000 ] mass: 18.998403 reduced_to: 85 - symbol: F # 97 coordinates: [ 0.336613060000000, 0.273193763333333, 0.431317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.836613060000000, 0.273193763333333, 0.431317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.336613060000000, 0.606527096666667, 0.431317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.836613060000000, 0.606527096666667, 0.431317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.336613060000000, 0.939860430000000, 0.431317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.836613060000000, 0.939860430000000, 0.431317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.336613060000000, 0.273193763333333, 0.931317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.836613060000000, 0.273193763333333, 0.931317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.336613060000000, 0.606527096666667, 0.931317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 106 coordinates: [ 0.836613060000000, 0.606527096666667, 0.931317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 107 coordinates: [ 0.336613060000000, 0.939860430000000, 0.931317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 108 coordinates: [ 0.836613060000000, 0.939860430000000, 0.931317280000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 109 coordinates: [ 0.163386940000000, 0.106527096666667, 0.318682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 110 coordinates: [ 0.663386940000000, 0.106527096666667, 0.318682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 111 coordinates: [ 0.163386940000000, 0.439860430000000, 0.318682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 112 coordinates: [ 0.663386940000000, 0.439860430000000, 0.318682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 113 coordinates: [ 0.163386940000000, 0.773193763333333, 0.318682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 114 coordinates: [ 0.663386940000000, 0.773193763333333, 0.318682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 115 coordinates: [ 0.163386940000000, 0.106527096666667, 0.818682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 116 coordinates: [ 0.663386940000000, 0.106527096666667, 0.818682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 117 coordinates: [ 0.163386940000000, 0.439860430000000, 0.818682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 118 coordinates: [ 0.663386940000000, 0.439860430000000, 0.818682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 119 coordinates: [ 0.163386940000000, 0.773193763333333, 0.818682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 120 coordinates: [ 0.663386940000000, 0.773193763333333, 0.818682720000000 ] mass: 18.998403 reduced_to: 109 - symbol: F # 121 coordinates: [ 0.072696610000000, 0.264813706666667, 0.150236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.572696610000000, 0.264813706666667, 0.150236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.072696610000000, 0.598147040000000, 0.150236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.572696610000000, 0.598147040000000, 0.150236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.072696610000000, 0.931480373333333, 0.150236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.572696610000000, 0.931480373333333, 0.150236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.072696610000000, 0.264813706666667, 0.650236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.572696610000000, 0.264813706666667, 0.650236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 129 coordinates: [ 0.072696610000000, 0.598147040000000, 0.650236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 130 coordinates: [ 0.572696610000000, 0.598147040000000, 0.650236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 131 coordinates: [ 0.072696610000000, 0.931480373333333, 0.650236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 132 coordinates: [ 0.572696610000000, 0.931480373333333, 0.650236115000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 133 coordinates: [ 0.072696610000000, 0.235186293333333, 0.400236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 134 coordinates: [ 0.572696610000000, 0.235186293333333, 0.400236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 135 coordinates: [ 0.072696610000000, 0.568519626666667, 0.400236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 136 coordinates: [ 0.572696610000000, 0.568519626666667, 0.400236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 137 coordinates: [ 0.072696610000000, 0.901852960000000, 0.400236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 138 coordinates: [ 0.572696610000000, 0.901852960000000, 0.400236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 139 coordinates: [ 0.072696610000000, 0.235186293333333, 0.900236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 140 coordinates: [ 0.572696610000000, 0.235186293333333, 0.900236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 141 coordinates: [ 0.072696610000000, 0.568519626666667, 0.900236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 142 coordinates: [ 0.572696610000000, 0.568519626666667, 0.900236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 143 coordinates: [ 0.072696610000000, 0.901852960000000, 0.900236115000000 ] mass: 18.998403 reduced_to: 133 - symbol: F # 144 coordinates: [ 0.572696610000000, 0.901852960000000, 0.900236115000000 ] mass: 18.998403 reduced_to: 133born_effective_charge:- # 1 (Li) - [ 1.102081550000000, -0.422629790000000, 0.129928910000000 ] - [ -0.360441700000000, 0.907404470000000, 0.086563270000000 ] - [ 0.539806780000000, 0.015446100000000, 1.355738030000000 ]- # 2 (Li) - [ 1.102081550000000, 0.422629790000000, 0.129928910000000 ] - [ 0.360441700000000, 0.907404470000000, -0.086563270000000 ] - [ 0.539806780000000, -0.015446100000000, 1.355738030000000 ]- # 3 (Cu) - [ 0.542671640000000, -0.001032710000000, -0.332263540000000 ] - [ 0.351085590000000, 1.072729380000000, 0.380321950000000 ] - [ 2.227420460000000, -0.093494090000000, 2.983124430000000 ]- # 4 (Cu) - [ 0.542671640000000, 0.001032710000000, -0.332263540000000 ] - 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