# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a7121792-2a1b-4711-9ff9-6b09ba2bb055/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 Li2GePbS4 / I-42m (121) / materials id 19896](https://mdr.nims.go.jp/datasets/247cba45-25bb-4a18-8d73-7f48915bb700) ## 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-42m" number: 121 Hall_symbol: "I -4 2"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: - [ -3.250670855000000, 3.250670855000000, 3.832331870000000 ] # a - [ 3.250670855000000, -3.250670855000000, 3.832331870000000 ] # b - [ 3.250670855000000, 3.250670855000000, -3.832331870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: S # 3 coordinates: [ 0.467325410000000, 0.863492090000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.136507910000000, 0.136507910000000, 0.603833320000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.532674590000000, 0.532674590000000, 0.396166680000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.863492090000000, 0.467325410000000, 0.000000000000000 ] mass: 32.065000 - symbol: Ge # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: Pb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.153814403950166, 0.130468867770578 ] # a* - [ 0.153814403950166, 0.000000000000000, 0.130468867770578 ] # b* - [ 0.153814403950166, 0.153814403950166, 0.000000000000000 ] # c*unit_cell: lattice: - [ 6.501341710000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.501341710000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.664663740000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: S # 5 coordinates: [ 0.198083340000000, 0.801916660000000, 0.665408750000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.301916660000000, 0.301916660000000, 0.834591250000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.198083340000000, 0.198083340000000, 0.334591250000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.801916660000000, 0.198083340000000, 0.665408750000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.698083340000000, 0.301916660000000, 0.165408750000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 10 coordinates: [ 0.801916660000000, 0.801916660000000, 0.334591250000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 11 coordinates: [ 0.698083340000000, 0.698083340000000, 0.834591250000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.301916660000000, 0.698083340000000, 0.165408750000000 ] mass: 32.065000 reduced_to: 8 - symbol: Ge # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 15 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 15supercell: lattice: - [ 13.002683420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.002683420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.329327480000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: S # 33 coordinates: [ 0.099041670000000, 0.400958330000000, 0.332704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.599041670000000, 0.400958330000000, 0.332704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.099041670000000, 0.900958330000000, 0.332704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.599041670000000, 0.900958330000000, 0.332704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.099041670000000, 0.400958330000000, 0.832704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.599041670000000, 0.400958330000000, 0.832704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.099041670000000, 0.900958330000000, 0.832704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.599041670000000, 0.900958330000000, 0.832704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.150958330000000, 0.150958330000000, 0.417295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.650958330000000, 0.150958330000000, 0.417295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.150958330000000, 0.650958330000000, 0.417295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.650958330000000, 0.650958330000000, 0.417295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.150958330000000, 0.150958330000000, 0.917295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 46 coordinates: [ 0.650958330000000, 0.150958330000000, 0.917295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 47 coordinates: [ 0.150958330000000, 0.650958330000000, 0.917295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 48 coordinates: [ 0.650958330000000, 0.650958330000000, 0.917295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 49 coordinates: [ 0.099041670000000, 0.099041670000000, 0.167295625000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.599041670000000, 0.099041670000000, 0.167295625000000 ] mass: 32.065000 reduced_to: 49 - 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symbol: S # 60 coordinates: [ 0.900958330000000, 0.599041670000000, 0.332704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.400958330000000, 0.099041670000000, 0.832704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 62 coordinates: [ 0.900958330000000, 0.099041670000000, 0.832704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 63 coordinates: [ 0.400958330000000, 0.599041670000000, 0.832704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 64 coordinates: [ 0.900958330000000, 0.599041670000000, 0.832704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 65 coordinates: [ 0.349041670000000, 0.150958330000000, 0.082704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 66 coordinates: [ 0.849041670000000, 0.150958330000000, 0.082704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 67 coordinates: [ 0.349041670000000, 0.650958330000000, 0.082704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 68 coordinates: [ 0.849041670000000, 0.650958330000000, 0.082704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 69 coordinates: [ 0.349041670000000, 0.150958330000000, 0.582704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 70 coordinates: [ 0.849041670000000, 0.150958330000000, 0.582704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 71 coordinates: [ 0.349041670000000, 0.650958330000000, 0.582704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 72 coordinates: [ 0.849041670000000, 0.650958330000000, 0.582704375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 73 coordinates: [ 0.400958330000000, 0.400958330000000, 0.167295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 74 coordinates: [ 0.900958330000000, 0.400958330000000, 0.167295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 75 coordinates: [ 0.400958330000000, 0.900958330000000, 0.167295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 76 coordinates: [ 0.900958330000000, 0.900958330000000, 0.167295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 77 coordinates: [ 0.400958330000000, 0.400958330000000, 0.667295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 78 coordinates: [ 0.900958330000000, 0.400958330000000, 0.667295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 79 coordinates: [ 0.400958330000000, 0.900958330000000, 0.667295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 80 coordinates: [ 0.900958330000000, 0.900958330000000, 0.667295625000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 81 coordinates: [ 0.349041670000000, 0.349041670000000, 0.417295625000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.849041670000000, 0.349041670000000, 0.417295625000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.349041670000000, 0.849041670000000, 0.417295625000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.849041670000000, 0.849041670000000, 0.417295625000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.349041670000000, 0.349041670000000, 0.917295625000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 86 coordinates: [ 0.849041670000000, 0.349041670000000, 0.917295625000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 87 coordinates: [ 0.349041670000000, 0.849041670000000, 0.917295625000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 88 coordinates: [ 0.849041670000000, 0.849041670000000, 0.917295625000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 89 coordinates: [ 0.150958330000000, 0.349041670000000, 0.082704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.650958330000000, 0.349041670000000, 0.082704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.150958330000000, 0.849041670000000, 0.082704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.650958330000000, 0.849041670000000, 0.082704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.150958330000000, 0.349041670000000, 0.582704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 94 coordinates: [ 0.650958330000000, 0.349041670000000, 0.582704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 95 coordinates: [ 0.150958330000000, 0.849041670000000, 0.582704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 96 coordinates: [ 0.650958330000000, 0.849041670000000, 0.582704375000000 ] mass: 32.065000 reduced_to: 57 - symbol: Ge # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 97 - symbol: Pb # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113 - symbol: Pb # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 207.200000 reduced_to: 113born_effective_charge:- # 1 (Li) - [ 1.214775210000000, 0.195222700000000, -0.000000000000000 ] - [ -0.195222700000000, 1.214775210000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.719819200000000 ]- # 2 (Li) - [ 1.214775210000000, -0.195222700000000, 0.000000000000000 ] - [ 0.195222700000000, 1.214775210000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.719819200000000 ]- # 3 (S) - [ -2.396337540000000, 0.989892170000000, 0.306229500000000 ] - [ 0.989892170000000, -2.396337540000000, -0.306229500000000 ] - [ 0.194522690000000, -0.194522690000000, -2.306923430000000 ]- # 4 (S) - [ -2.396337540000000, -0.989892170000000, 0.306229500000000 ] - [ -0.989892170000000, -2.396337540000000, 0.306229500000000 ] - [ 0.194522690000000, 0.194522690000000, -2.306923430000000 ]- # 5 (S) - [ -2.396337540000000, -0.989892170000000, -0.306229500000000 ] - [ -0.989892170000000, -2.396337540000000, -0.306229500000000 ] - [ -0.194522690000000, -0.194522690000000, -2.306923430000000 ]- # 6 (S) - [ -2.396337540000000, 0.989892170000000, -0.306229500000000 ] - [ 0.989892170000000, -2.396337540000000, 0.306229500000000 ] - 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