# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16f4099d-5540-4682-a909-b6d523c5b0bb/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 LiNbZnO4 / P4_122 (91) / materials id 6146](https://mdr.nims.go.jp/datasets/7a9bd60b-fd25-4e5a-a7b7-0474e19522b7) ## 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: "P4_122" number: 91 Hall_symbol: "P 4w 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.085672910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.085672910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.375031870000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.216198080000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.783801920000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.216198080000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.783801920000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 5 coordinates: [ 0.260838250000000, 0.985592010000000, 0.997995280000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.014407990000000, 0.260838250000000, 0.247995280000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.985592010000000, 0.739161750000000, 0.747995280000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.260838250000000, 0.014407990000000, 0.502004720000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.739161750000000, 0.985592010000000, 0.002004720000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.739161750000000, 0.014407990000000, 0.497995280000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.985592010000000, 0.260838250000000, 0.752004720000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.014407990000000, 0.739161750000000, 0.252004720000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.265366890000000, 0.518553230000000, 0.014416480000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.481446770000000, 0.265366890000000, 0.264416480000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.518553230000000, 0.734633110000000, 0.764416480000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.265366890000000, 0.481446770000000, 0.485583520000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.734633110000000, 0.518553230000000, 0.985583520000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.734633110000000, 0.481446770000000, 0.514416480000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.518553230000000, 0.265366890000000, 0.735583520000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.481446770000000, 0.734633110000000, 0.235583520000000 ] mass: 15.999400 - symbol: Zn # 21 coordinates: [ 0.258848330000000, 0.258848330000000, 0.875000000000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.741151670000000, 0.258848330000000, 0.125000000000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.258848330000000, 0.741151670000000, 0.625000000000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.741151670000000, 0.741151670000000, 0.375000000000000 ] mass: 65.380000 - symbol: Nb # 25 coordinates: [ 0.500000000000000, 0.212618690000000, 0.500000000000000 ] mass: 92.906380 - symbol: Nb # 26 coordinates: [ 0.787381310000000, 0.500000000000000, 0.750000000000000 ] mass: 92.906380 - symbol: Nb # 27 coordinates: [ 0.212618690000000, 0.500000000000000, 0.250000000000000 ] mass: 92.906380 - symbol: Nb # 28 coordinates: [ 0.500000000000000, 0.787381310000000, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.164320366011916, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.164320366011916, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119402530703444 ] # c*unit_cell: lattice: - [ 6.085672910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.085672910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.375031870000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.216198080000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.783801920000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.216198080000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.783801920000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.260838250000000, 0.985592010000000, 0.997995280000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.014407990000000, 0.260838250000000, 0.247995280000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.985592010000000, 0.739161750000000, 0.747995280000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.260838250000000, 0.014407990000000, 0.502004720000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.739161750000000, 0.985592010000000, 0.002004720000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.739161750000000, 0.014407990000000, 0.497995280000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.985592010000000, 0.260838250000000, 0.752004720000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.014407990000000, 0.739161750000000, 0.252004720000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.265366890000000, 0.518553230000000, 0.014416480000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.481446770000000, 0.265366890000000, 0.264416480000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.518553230000000, 0.734633110000000, 0.764416480000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.265366890000000, 0.481446770000000, 0.485583520000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.734633110000000, 0.518553230000000, 0.985583520000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.734633110000000, 0.481446770000000, 0.514416480000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.518553230000000, 0.265366890000000, 0.735583520000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.481446770000000, 0.734633110000000, 0.235583520000000 ] mass: 15.999400 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.258848330000000, 0.258848330000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.741151670000000, 0.258848330000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.258848330000000, 0.741151670000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.741151670000000, 0.741151670000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 24 - symbol: Nb # 25 coordinates: [ 0.500000000000000, 0.212618690000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 25 - symbol: Nb # 26 coordinates: [ 0.787381310000000, 0.500000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 26 - symbol: Nb # 27 coordinates: [ 0.212618690000000, 0.500000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 27 - symbol: Nb # 28 coordinates: [ 0.500000000000000, 0.787381310000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 28supercell: lattice: - [ 12.171345820000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.171345820000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.375031870000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.108099040000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.108099040000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.608099040000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.608099040000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.391900960000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.891900960000000, 0.000000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.391900960000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.891900960000000, 0.500000000000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.108099040000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.608099040000000, 0.000000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.108099040000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.608099040000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.000000000000000, 0.391900960000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.391900960000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.000000000000000, 0.891900960000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.500000000000000, 0.891900960000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.130419125000000, 0.492796005000000, 0.997995280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.630419125000000, 0.492796005000000, 0.997995280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.130419125000000, 0.992796005000000, 0.997995280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.630419125000000, 0.992796005000000, 0.997995280000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.007203995000000, 0.130419125000000, 0.247995280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.507203995000000, 0.130419125000000, 0.247995280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.007203995000000, 0.630419125000000, 0.247995280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.507203995000000, 0.630419125000000, 0.247995280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.492796005000000, 0.369580875000000, 0.747995280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.992796005000000, 0.369580875000000, 0.747995280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.492796005000000, 0.869580875000000, 0.747995280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.992796005000000, 0.869580875000000, 0.747995280000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.130419125000000, 0.007203995000000, 0.502004720000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.630419125000000, 0.007203995000000, 0.502004720000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.130419125000000, 0.507203995000000, 0.502004720000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.630419125000000, 0.507203995000000, 0.502004720000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.369580875000000, 0.492796005000000, 0.002004720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.869580875000000, 0.492796005000000, 0.002004720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.369580875000000, 0.992796005000000, 0.002004720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.869580875000000, 0.992796005000000, 0.002004720000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.369580875000000, 0.007203995000000, 0.497995280000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.869580875000000, 0.007203995000000, 0.497995280000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.369580875000000, 0.507203995000000, 0.497995280000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 49 coordinates: [ 0.132683445000000, 0.259276615000000, 0.014416480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.632683445000000, 0.259276615000000, 0.014416480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.132683445000000, 0.759276615000000, 0.014416480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.632683445000000, 0.759276615000000, 0.014416480000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.240723385000000, 0.132683445000000, 0.264416480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.740723385000000, 0.132683445000000, 0.264416480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.240723385000000, 0.632683445000000, 0.264416480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.740723385000000, 0.632683445000000, 0.264416480000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.259276615000000, 0.367316555000000, 0.764416480000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.759276615000000, 0.367316555000000, 0.764416480000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.259276615000000, 0.867316555000000, 0.764416480000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.759276615000000, 0.867316555000000, 0.764416480000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.132683445000000, 0.240723385000000, 0.485583520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.632683445000000, 0.240723385000000, 0.485583520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.132683445000000, 0.740723385000000, 0.485583520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.632683445000000, 0.740723385000000, 0.485583520000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.367316555000000, 0.259276615000000, 0.985583520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.867316555000000, 0.259276615000000, 0.985583520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.367316555000000, 0.759276615000000, 0.985583520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.867316555000000, 0.759276615000000, 0.985583520000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.367316555000000, 0.240723385000000, 0.514416480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.867316555000000, 0.240723385000000, 0.514416480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.367316555000000, 0.740723385000000, 0.514416480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.867316555000000, 0.740723385000000, 0.514416480000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.259276615000000, 0.132683445000000, 0.735583520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.759276615000000, 0.132683445000000, 0.735583520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.259276615000000, 0.632683445000000, 0.735583520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.759276615000000, 0.632683445000000, 0.735583520000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.240723385000000, 0.367316555000000, 0.235583520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.740723385000000, 0.367316555000000, 0.235583520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.240723385000000, 0.867316555000000, 0.235583520000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.740723385000000, 0.867316555000000, 0.235583520000000 ] mass: 15.999400 reduced_to: 77 - symbol: Zn # 81 coordinates: [ 0.129424165000000, 0.129424165000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 82 coordinates: [ 0.629424165000000, 0.129424165000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 83 coordinates: [ 0.129424165000000, 0.629424165000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 84 coordinates: [ 0.629424165000000, 0.629424165000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 81 - symbol: Zn # 85 coordinates: [ 0.370575835000000, 0.129424165000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 86 coordinates: [ 0.870575835000000, 0.129424165000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 87 coordinates: [ 0.370575835000000, 0.629424165000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 88 coordinates: [ 0.870575835000000, 0.629424165000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 85 - symbol: Zn # 89 coordinates: [ 0.129424165000000, 0.370575835000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 90 coordinates: [ 0.629424165000000, 0.370575835000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 91 coordinates: [ 0.129424165000000, 0.870575835000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 92 coordinates: [ 0.629424165000000, 0.870575835000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 89 - symbol: Zn # 93 coordinates: [ 0.370575835000000, 0.370575835000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 94 coordinates: [ 0.870575835000000, 0.370575835000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 95 coordinates: [ 0.370575835000000, 0.870575835000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Zn # 96 coordinates: [ 0.870575835000000, 0.870575835000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 93 - symbol: Nb # 97 coordinates: [ 0.250000000000000, 0.106309345000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 98 coordinates: [ 0.750000000000000, 0.106309345000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 99 coordinates: [ 0.250000000000000, 0.606309345000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 100 coordinates: [ 0.750000000000000, 0.606309345000000, 0.500000000000000 ] mass: 92.906380 reduced_to: 97 - symbol: Nb # 101 coordinates: [ 0.393690655000000, 0.250000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 102 coordinates: [ 0.893690655000000, 0.250000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 103 coordinates: [ 0.393690655000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 104 coordinates: [ 0.893690655000000, 0.750000000000000, 0.750000000000000 ] mass: 92.906380 reduced_to: 101 - symbol: Nb # 105 coordinates: [ 0.106309345000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 105 - symbol: Nb # 106 coordinates: [ 0.606309345000000, 0.250000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 105 - symbol: Nb # 107 coordinates: [ 0.106309345000000, 0.750000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 105 - symbol: Nb # 108 coordinates: [ 0.606309345000000, 0.750000000000000, 0.250000000000000 ] mass: 92.906380 reduced_to: 105 - symbol: Nb # 109 coordinates: [ 0.250000000000000, 0.393690655000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 110 coordinates: [ 0.750000000000000, 0.393690655000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 111 coordinates: [ 0.250000000000000, 0.893690655000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 109 - symbol: Nb # 112 coordinates: [ 0.750000000000000, 0.893690655000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 109born_effective_charge:- # 1 (Li) - [ 1.401739860000000, 0.000000000000000, -0.334636620000000 ] - [ 0.000000000000000, 0.790958690000000, 0.000000000000000 ] - [ -0.208436930000000, 0.000000000000000, 1.012828220000000 ]- # 2 (Li) - [ 0.790958690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.401739860000000, -0.334636620000000 ] - [ 0.000000000000000, -0.208436930000000, 1.012828220000000 ]- # 3 (Li) - [ 0.790958690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.401739860000000, 0.334636620000000 ] - [ 0.000000000000000, 0.208436930000000, 1.012828220000000 ]- # 4 (Li) - [ 1.401739860000000, 0.000000000000000, 0.334636620000000 ] - [ 0.000000000000000, 0.790958690000000, 0.000000000000000 ] - [ 0.208436930000000, 0.000000000000000, 1.012828220000000 ]- # 5 (O) - [ -2.291698200000000, 0.953447300000000, -0.155929380000000 ] - [ 1.166948840000000, -2.750099100000000, 0.325829640000000 ] - [ -0.006110400000000, 0.355633970000000, -1.402128590000000 ]- # 6 (O) - [ -2.750099100000000, -1.166948840000000, -0.325829640000000 ] - [ -0.953447300000000, -2.291698200000000, -0.155929380000000 ] - [ -0.355633970000000, -0.006110400000000, -1.402128590000000 ]- # 7 (O) - [ -2.750099100000000, -1.166948840000000, 0.325829640000000 ] - [ -0.953447300000000, -2.291698200000000, 0.155929380000000 ] - [ 0.355633970000000, 0.006110400000000, -1.402128590000000 ]- # 8 (O) - [ -2.291698200000000, -0.953447300000000, 0.155929380000000 ] - [ -1.166948840000000, -2.750099100000000, 0.325829640000000 ] - [ 0.006110400000000, 0.355633970000000, -1.402128590000000 ]- # 9 (O) - [ -2.291698200000000, -0.953447300000000, -0.155929380000000 ] - [ -1.166948840000000, -2.750099100000000, -0.325829640000000 ] - [ -0.006110400000000, -0.355633970000000, -1.402128590000000 ]- # 10 (O) - [ -2.291698200000000, 0.953447300000000, 0.155929380000000 ] - 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