# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cada8f96-8645-4e8b-aa5d-99a8e60495e7/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 LiCuS / Pnma (62) / materials id 753605](https://mdr.nims.go.jp/datasets/c966b2d8-0f41-4ef5-abcf-391e4da6cbd6) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.208613460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.876766399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.955879790000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.866974600000000, 0.750000000000000, 0.520731160000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.633025400000000, 0.250000000000000, 0.020731160000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.366974600000000, 0.750000000000000, 0.979268840000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.133025400000000, 0.250000000000000, 0.479268840000000 ] mass: 6.941000 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: S # 9 coordinates: [ 0.866464060000000, 0.250000000000000, 0.716808640000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.633535940000000, 0.750000000000000, 0.216808640000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.366464060000000, 0.250000000000000, 0.783191360000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.133535940000000, 0.750000000000000, 0.283191360000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.121823253692348, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.205053906211296, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.201780519781332 ] # c*unit_cell: lattice: - [ 8.208613460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.876766400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.955879790000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.866974600000000, 0.750000000000000, 0.520731160000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.633025400000000, 0.250000000000000, 0.020731160000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.366974600000000, 0.750000000000000, 0.979268840000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.133025400000000, 0.250000000000000, 0.479268840000000 ] mass: 6.941000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.866464060000000, 0.250000000000000, 0.716808640000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.633535940000000, 0.750000000000000, 0.216808640000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.366464060000000, 0.250000000000000, 0.783191360000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.133535940000000, 0.750000000000000, 0.283191360000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 16.417226920000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.630299200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.911759580000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.433487300000000, 0.250000000000000, 0.260365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.933487300000000, 0.250000000000000, 0.260365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.433487300000000, 0.583333333333333, 0.260365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.933487300000000, 0.583333333333333, 0.260365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.433487300000000, 0.916666666666667, 0.260365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.933487300000000, 0.916666666666667, 0.260365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.433487300000000, 0.250000000000000, 0.760365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.933487300000000, 0.250000000000000, 0.760365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.433487300000000, 0.583333333333333, 0.760365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.933487300000000, 0.583333333333333, 0.760365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.433487300000000, 0.916666666666667, 0.760365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.933487300000000, 0.916666666666667, 0.760365580000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.316512700000000, 0.083333333333333, 0.010365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.816512700000000, 0.083333333333333, 0.010365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.316512700000000, 0.416666666666667, 0.010365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.816512700000000, 0.416666666666667, 0.010365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.316512700000000, 0.750000000000000, 0.010365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 18 coordinates: [ 0.816512700000000, 0.750000000000000, 0.010365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 19 coordinates: [ 0.316512700000000, 0.083333333333333, 0.510365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 20 coordinates: [ 0.816512700000000, 0.083333333333333, 0.510365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 21 coordinates: [ 0.316512700000000, 0.416666666666667, 0.510365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 22 coordinates: [ 0.816512700000000, 0.416666666666667, 0.510365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 23 coordinates: [ 0.316512700000000, 0.750000000000000, 0.510365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 24 coordinates: [ 0.816512700000000, 0.750000000000000, 0.510365580000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 25 coordinates: [ 0.183487300000000, 0.250000000000000, 0.489634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.683487300000000, 0.250000000000000, 0.489634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.183487300000000, 0.583333333333333, 0.489634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.683487300000000, 0.583333333333333, 0.489634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.183487300000000, 0.916666666666667, 0.489634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.683487300000000, 0.916666666666667, 0.489634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.183487300000000, 0.250000000000000, 0.989634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.683487300000000, 0.250000000000000, 0.989634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 33 coordinates: [ 0.183487300000000, 0.583333333333333, 0.989634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 34 coordinates: [ 0.683487300000000, 0.583333333333333, 0.989634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 35 coordinates: [ 0.183487300000000, 0.916666666666667, 0.989634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 36 coordinates: [ 0.683487300000000, 0.916666666666667, 0.989634420000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 37 coordinates: [ 0.066512700000000, 0.083333333333333, 0.239634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.566512700000000, 0.083333333333333, 0.239634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.066512700000000, 0.416666666666667, 0.239634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.566512700000000, 0.416666666666667, 0.239634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.066512700000000, 0.750000000000000, 0.239634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.566512700000000, 0.750000000000000, 0.239634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.066512700000000, 0.083333333333333, 0.739634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 44 coordinates: [ 0.566512700000000, 0.083333333333333, 0.739634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 45 coordinates: [ 0.066512700000000, 0.416666666666667, 0.739634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 46 coordinates: [ 0.566512700000000, 0.416666666666667, 0.739634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 47 coordinates: [ 0.066512700000000, 0.750000000000000, 0.739634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 48 coordinates: [ 0.566512700000000, 0.750000000000000, 0.739634420000000 ] mass: 6.941000 reduced_to: 37 - symbol: Cu # 49 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 50 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 52 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 53 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 54 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 59 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 60 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 49 - symbol: Cu # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 63 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 64 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 65 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 66 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 68 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 69 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 70 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 71 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 72 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 61 - symbol: Cu # 73 coordinates: [ 0.250000000000000, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.750000000000000, 0.166666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.250000000000000, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.750000000000000, 0.833333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.250000000000000, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.750000000000000, 0.166666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 82 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 83 coordinates: [ 0.250000000000000, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 84 coordinates: [ 0.750000000000000, 0.833333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.250000000000000, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.750000000000000, 0.333333333333333, 0.250000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.250000000000000, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 90 coordinates: [ 0.750000000000000, 0.666666666666667, 0.250000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 91 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 92 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 93 coordinates: [ 0.250000000000000, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 94 coordinates: [ 0.750000000000000, 0.333333333333333, 0.750000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 95 coordinates: [ 0.250000000000000, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 96 coordinates: [ 0.750000000000000, 0.666666666666667, 0.750000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: S # 97 coordinates: [ 0.433232030000000, 0.083333333333333, 0.358404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.933232030000000, 0.083333333333333, 0.358404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.433232030000000, 0.416666666666667, 0.358404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.933232030000000, 0.416666666666667, 0.358404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.433232030000000, 0.750000000000000, 0.358404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.933232030000000, 0.750000000000000, 0.358404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.433232030000000, 0.083333333333333, 0.858404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 104 coordinates: [ 0.933232030000000, 0.083333333333333, 0.858404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 105 coordinates: [ 0.433232030000000, 0.416666666666667, 0.858404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 106 coordinates: [ 0.933232030000000, 0.416666666666667, 0.858404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 107 coordinates: [ 0.433232030000000, 0.750000000000000, 0.858404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 108 coordinates: [ 0.933232030000000, 0.750000000000000, 0.858404320000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 109 coordinates: [ 0.316767970000000, 0.250000000000000, 0.108404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.816767970000000, 0.250000000000000, 0.108404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.316767970000000, 0.583333333333333, 0.108404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.816767970000000, 0.583333333333333, 0.108404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.316767970000000, 0.916666666666667, 0.108404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.816767970000000, 0.916666666666667, 0.108404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.316767970000000, 0.250000000000000, 0.608404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 116 coordinates: [ 0.816767970000000, 0.250000000000000, 0.608404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 117 coordinates: [ 0.316767970000000, 0.583333333333333, 0.608404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 118 coordinates: [ 0.816767970000000, 0.583333333333333, 0.608404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 119 coordinates: [ 0.316767970000000, 0.916666666666667, 0.608404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 120 coordinates: [ 0.816767970000000, 0.916666666666667, 0.608404320000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 121 coordinates: [ 0.183232030000000, 0.083333333333333, 0.391595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 122 coordinates: [ 0.683232030000000, 0.083333333333333, 0.391595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 123 coordinates: [ 0.183232030000000, 0.416666666666667, 0.391595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 124 coordinates: [ 0.683232030000000, 0.416666666666667, 0.391595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 125 coordinates: [ 0.183232030000000, 0.750000000000000, 0.391595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 126 coordinates: [ 0.683232030000000, 0.750000000000000, 0.391595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 127 coordinates: [ 0.183232030000000, 0.083333333333333, 0.891595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 128 coordinates: [ 0.683232030000000, 0.083333333333333, 0.891595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 129 coordinates: [ 0.183232030000000, 0.416666666666667, 0.891595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 130 coordinates: [ 0.683232030000000, 0.416666666666667, 0.891595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 131 coordinates: [ 0.183232030000000, 0.750000000000000, 0.891595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 132 coordinates: [ 0.683232030000000, 0.750000000000000, 0.891595680000000 ] mass: 32.065000 reduced_to: 121 - symbol: S # 133 coordinates: [ 0.066767970000000, 0.250000000000000, 0.141595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 134 coordinates: [ 0.566767970000000, 0.250000000000000, 0.141595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 135 coordinates: [ 0.066767970000000, 0.583333333333333, 0.141595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 136 coordinates: [ 0.566767970000000, 0.583333333333333, 0.141595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 137 coordinates: [ 0.066767970000000, 0.916666666666667, 0.141595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 138 coordinates: [ 0.566767970000000, 0.916666666666667, 0.141595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 139 coordinates: [ 0.066767970000000, 0.250000000000000, 0.641595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 140 coordinates: [ 0.566767970000000, 0.250000000000000, 0.641595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 141 coordinates: [ 0.066767970000000, 0.583333333333333, 0.641595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 142 coordinates: [ 0.566767970000000, 0.583333333333333, 0.641595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 143 coordinates: [ 0.066767970000000, 0.916666666666667, 0.641595680000000 ] mass: 32.065000 reduced_to: 133 - symbol: S # 144 coordinates: [ 0.566767970000000, 0.916666666666667, 0.641595680000000 ] mass: 32.065000 reduced_to: 133born_effective_charge:- # 1 (Li) - [ 1.088517470000000, 0.000000000000000, 0.093159750000000 ] - [ 0.000000000000000, 1.168763430000000, 0.000000000000000 ] - [ -0.104301980000000, 0.000000000000000, 1.179326340000000 ]- # 2 (Li) - [ 1.088517470000000, 0.000000000000000, -0.093159750000000 ] - [ 0.000000000000000, 1.168763430000000, 0.000000000000000 ] - [ 0.104301980000000, 0.000000000000000, 1.179326340000000 ]- # 3 (Li) - [ 1.088517470000000, 0.000000000000000, -0.093159750000000 ] - [ 0.000000000000000, 1.168763430000000, 0.000000000000000 ] - [ 0.104301980000000, 0.000000000000000, 1.179326340000000 ]- # 4 (Li) - [ 1.088517470000000, 0.000000000000000, 0.093159750000000 ] - [ 0.000000000000000, 1.168763430000000, 0.000000000000000 ] - [ -0.104301980000000, 0.000000000000000, 1.179326340000000 ]- # 5 (Cu) - [ 0.422926540000000, 0.127812250000000, 0.149404050000000 ] - [ 0.173454100000000, 1.093276920000000, 0.594315720000000 ] - [ 0.012815450000000, 0.301594660000000, 0.368156830000000 ]- # 6 (Cu) - [ 0.422926540000000, -0.127812250000000, 0.149404050000000 ] - [ -0.173454100000000, 1.093276920000000, -0.594315720000000 ] - [ 0.012815450000000, -0.301594660000000, 0.368156830000000 ]- # 7 (Cu) - [ 0.422926540000000, 0.127812250000000, -0.149404050000000 ] - [ 0.173454100000000, 1.093276920000000, -0.594315720000000 ] - [ -0.012815450000000, -0.301594660000000, 0.368156830000000 ]- # 8 (Cu) - [ 0.422926540000000, -0.127812250000000, -0.149404050000000 ] - [ -0.173454100000000, 1.093276920000000, 0.594315720000000 ] - [ -0.012815450000000, 0.301594660000000, 0.368156830000000 ]- # 9 (S) - [ -1.511444010000000, 0.000000000000000, -0.208939890000000 ] - [ 0.000000000000000, -2.262040350000000, 0.000000000000000 ] - 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