# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/33f64031-ba26-4c22-945e-fdbd40dae627/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 Li2TiF6 / P4_2/mnm (136) / materials id 7603](https://mdr.nims.go.jp/datasets/d5b6eea9-10db-4e21-8e88-a04868a378fe) ## 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_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.629364450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.629364450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.894510150000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.338186100000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.838186100000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.161813900000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661813900000000 ] mass: 6.941000 - symbol: F # 5 coordinates: [ 0.212494780000000, 0.787505220000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.694539330000000, 0.694539330000000, 0.654753620000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.287505220000000, 0.287505220000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.712494780000000, 0.712494780000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.787505220000000, 0.212494780000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.194539330000000, 0.805460670000000, 0.845246380000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.305460670000000, 0.305460670000000, 0.345246380000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.694539330000000, 0.694539330000000, 0.345246380000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.805460670000000, 0.194539330000000, 0.845246380000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.805460670000000, 0.194539330000000, 0.154753620000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.194539330000000, 0.805460670000000, 0.154753620000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.305460670000000, 0.305460670000000, 0.654753620000000 ] mass: 18.998403 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reciprocal_lattice: # without 2pi - [ 0.216012372929507, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.216012372929507, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.112428900876570 ] # c*unit_cell: lattice: - [ 4.629364450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.629364450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.894510150000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.338186100000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.838186100000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.161813900000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.661813900000000 ] mass: 6.941000 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.212494780000000, 0.787505220000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.694539330000000, 0.694539330000000, 0.654753620000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.287505220000000, 0.287505220000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.712494780000000, 0.712494780000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.787505220000000, 0.212494780000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.194539330000000, 0.805460670000000, 0.845246380000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.305460670000000, 0.305460670000000, 0.345246380000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.694539330000000, 0.694539330000000, 0.345246380000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.805460670000000, 0.194539330000000, 0.845246380000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.805460670000000, 0.194539330000000, 0.154753620000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.194539330000000, 0.805460670000000, 0.154753620000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.305460670000000, 0.305460670000000, 0.654753620000000 ] mass: 18.998403 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 18supercell: lattice: - [ 9.258728899999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.258728899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.789020300000001 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.169093050000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.169093050000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.169093050000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.169093050000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.669093050000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.669093050000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.669093050000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.669093050000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.419093050000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.419093050000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.419093050000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.419093050000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.919093050000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.250000000000000, 0.919093050000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.750000000000000, 0.919093050000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.750000000000000, 0.919093050000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.080906950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.080906950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.080906950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.080906950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.580906950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.580906950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.580906950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.580906950000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.330906950000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.330906950000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.330906950000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.330906950000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.830906950000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.830906950000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.830906950000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.830906950000000 ] mass: 6.941000 reduced_to: 25 - symbol: F # 33 coordinates: [ 0.106247390000000, 0.393752610000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.606247390000000, 0.393752610000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.106247390000000, 0.893752610000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.606247390000000, 0.893752610000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.106247390000000, 0.393752610000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 38 coordinates: [ 0.606247390000000, 0.393752610000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 39 coordinates: [ 0.106247390000000, 0.893752610000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 40 coordinates: [ 0.606247390000000, 0.893752610000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 41 coordinates: [ 0.347269665000000, 0.347269665000000, 0.327376810000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.847269665000000, 0.347269665000000, 0.327376810000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.347269665000000, 0.847269665000000, 0.327376810000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.847269665000000, 0.847269665000000, 0.327376810000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.347269665000000, 0.347269665000000, 0.827376810000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 46 coordinates: [ 0.847269665000000, 0.347269665000000, 0.827376810000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 47 coordinates: [ 0.347269665000000, 0.847269665000000, 0.827376810000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 48 coordinates: [ 0.847269665000000, 0.847269665000000, 0.827376810000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 49 coordinates: [ 0.143752610000000, 0.143752610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.643752610000000, 0.143752610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.143752610000000, 0.643752610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 52 coordinates: [ 0.643752610000000, 0.643752610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 53 coordinates: [ 0.143752610000000, 0.143752610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 54 coordinates: [ 0.643752610000000, 0.143752610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 55 coordinates: [ 0.143752610000000, 0.643752610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 56 coordinates: [ 0.643752610000000, 0.643752610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 57 coordinates: [ 0.356247390000000, 0.356247390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.856247390000000, 0.356247390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.356247390000000, 0.856247390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 60 coordinates: [ 0.856247390000000, 0.856247390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 61 coordinates: [ 0.356247390000000, 0.356247390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 62 coordinates: [ 0.856247390000000, 0.356247390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 63 coordinates: [ 0.356247390000000, 0.856247390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 64 coordinates: [ 0.856247390000000, 0.856247390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 65 coordinates: [ 0.393752610000000, 0.106247390000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.893752610000000, 0.106247390000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.393752610000000, 0.606247390000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 68 coordinates: [ 0.893752610000000, 0.606247390000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 69 coordinates: [ 0.393752610000000, 0.106247390000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 70 coordinates: [ 0.893752610000000, 0.106247390000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 71 coordinates: [ 0.393752610000000, 0.606247390000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 72 coordinates: [ 0.893752610000000, 0.606247390000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 73 coordinates: [ 0.097269665000000, 0.402730335000000, 0.422623190000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.597269665000000, 0.402730335000000, 0.422623190000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.097269665000000, 0.902730335000000, 0.422623190000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 76 coordinates: [ 0.597269665000000, 0.902730335000000, 0.422623190000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 77 coordinates: [ 0.097269665000000, 0.402730335000000, 0.922623190000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 78 coordinates: [ 0.597269665000000, 0.402730335000000, 0.922623190000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 79 coordinates: [ 0.097269665000000, 0.902730335000000, 0.922623190000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 80 coordinates: [ 0.597269665000000, 0.902730335000000, 0.922623190000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 81 coordinates: [ 0.152730335000000, 0.152730335000000, 0.172623190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 82 coordinates: [ 0.652730335000000, 0.152730335000000, 0.172623190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 83 coordinates: [ 0.152730335000000, 0.652730335000000, 0.172623190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 84 coordinates: [ 0.652730335000000, 0.652730335000000, 0.172623190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 85 coordinates: [ 0.152730335000000, 0.152730335000000, 0.672623190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 86 coordinates: [ 0.652730335000000, 0.152730335000000, 0.672623190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 87 coordinates: [ 0.152730335000000, 0.652730335000000, 0.672623190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 88 coordinates: [ 0.652730335000000, 0.652730335000000, 0.672623190000000 ] mass: 18.998403 reduced_to: 81 - symbol: F # 89 coordinates: [ 0.347269665000000, 0.347269665000000, 0.172623190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 90 coordinates: [ 0.847269665000000, 0.347269665000000, 0.172623190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 91 coordinates: [ 0.347269665000000, 0.847269665000000, 0.172623190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 92 coordinates: [ 0.847269665000000, 0.847269665000000, 0.172623190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 93 coordinates: [ 0.347269665000000, 0.347269665000000, 0.672623190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 94 coordinates: [ 0.847269665000000, 0.347269665000000, 0.672623190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 95 coordinates: [ 0.347269665000000, 0.847269665000000, 0.672623190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 96 coordinates: [ 0.847269665000000, 0.847269665000000, 0.672623190000000 ] mass: 18.998403 reduced_to: 89 - symbol: F # 97 coordinates: [ 0.402730335000000, 0.097269665000000, 0.422623190000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 98 coordinates: [ 0.902730335000000, 0.097269665000000, 0.422623190000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 99 coordinates: [ 0.402730335000000, 0.597269665000000, 0.422623190000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 100 coordinates: [ 0.902730335000000, 0.597269665000000, 0.422623190000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 101 coordinates: [ 0.402730335000000, 0.097269665000000, 0.922623190000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 102 coordinates: [ 0.902730335000000, 0.097269665000000, 0.922623190000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 103 coordinates: [ 0.402730335000000, 0.597269665000000, 0.922623190000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 104 coordinates: [ 0.902730335000000, 0.597269665000000, 0.922623190000000 ] mass: 18.998403 reduced_to: 97 - symbol: F # 105 coordinates: [ 0.402730335000000, 0.097269665000000, 0.077376810000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 106 coordinates: [ 0.902730335000000, 0.097269665000000, 0.077376810000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 107 coordinates: [ 0.402730335000000, 0.597269665000000, 0.077376810000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 108 coordinates: [ 0.902730335000000, 0.597269665000000, 0.077376810000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 109 coordinates: [ 0.402730335000000, 0.097269665000000, 0.577376810000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 110 coordinates: [ 0.902730335000000, 0.097269665000000, 0.577376810000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 111 coordinates: [ 0.402730335000000, 0.597269665000000, 0.577376810000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 112 coordinates: [ 0.902730335000000, 0.597269665000000, 0.577376810000000 ] mass: 18.998403 reduced_to: 105 - symbol: F # 113 coordinates: [ 0.097269665000000, 0.402730335000000, 0.077376810000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 114 coordinates: [ 0.597269665000000, 0.402730335000000, 0.077376810000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 115 coordinates: [ 0.097269665000000, 0.902730335000000, 0.077376810000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 116 coordinates: [ 0.597269665000000, 0.902730335000000, 0.077376810000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 117 coordinates: [ 0.097269665000000, 0.402730335000000, 0.577376810000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 118 coordinates: [ 0.597269665000000, 0.402730335000000, 0.577376810000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 119 coordinates: [ 0.097269665000000, 0.902730335000000, 0.577376810000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 120 coordinates: [ 0.597269665000000, 0.902730335000000, 0.577376810000000 ] mass: 18.998403 reduced_to: 113 - symbol: F # 121 coordinates: [ 0.152730335000000, 0.152730335000000, 0.327376810000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 122 coordinates: [ 0.652730335000000, 0.152730335000000, 0.327376810000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 123 coordinates: [ 0.152730335000000, 0.652730335000000, 0.327376810000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 124 coordinates: [ 0.652730335000000, 0.652730335000000, 0.327376810000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 125 coordinates: [ 0.152730335000000, 0.152730335000000, 0.827376810000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 126 coordinates: [ 0.652730335000000, 0.152730335000000, 0.827376810000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 127 coordinates: [ 0.152730335000000, 0.652730335000000, 0.827376810000000 ] mass: 18.998403 reduced_to: 121 - symbol: F # 128 coordinates: [ 0.652730335000000, 0.652730335000000, 0.827376810000000 ] mass: 18.998403 reduced_to: 121 - symbol: Ti # 129 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 130 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 131 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 132 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 133 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 134 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 135 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 136 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 47.867000 reduced_to: 129 - symbol: Ti # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 141 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 142 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 143 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 137 - symbol: Ti # 144 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 137born_effective_charge:- # 1 (Li) - [ 1.190642540000000, 0.078260100000000, 0.000000000000000 ] - [ 0.078260100000000, 1.190642540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.245494340000000 ]- # 2 (Li) - [ 1.190642540000000, -0.078260100000000, 0.000000000000000 ] - [ -0.078260100000000, 1.190642540000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.245494340000000 ]- # 3 (Li) - 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