# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad2aab9b-03a7-4356-b701-1d5ff5bfb274/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 Cs2Li3Br5 / C2/m (12) / materials id 571409](https://mdr.nims.go.jp/datasets/0518ad95-0a86-44ac-8a12-5153addea83b) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.744506675000000, -2.163658530000000, 0.024419995000000 ] # a - [ 7.744506675000000, 2.163658530000000, 0.024419995000000 ] # b - [ -4.201899130000000, 0.000000000000000, 8.987118969999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.814068080000000, 0.814068080000000, 0.273465140000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.185931920000000, 0.185931920000000, 0.726534860000000 ] mass: 132.905452 - symbol: Li # 3 coordinates: [ 0.549143640000000, 0.549143640000000, 0.291261650000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.450856360000000, 0.450856360000000, 0.708738350000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Br # 6 coordinates: [ 0.401131270000000, 0.401131270000000, 0.060228810000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.598868730000000, 0.598868730000000, 0.939771190000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.866705120000000, 0.866705120000000, 0.702508480000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.133294880000000, 0.133294880000000, 0.297491520000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.064466850017738, -0.231090069466738, 0.030141272404161 ] # a* - [ 0.064466850017738, 0.231090069466738, 0.030141272404161 ] # b* - [ -0.000350341452106, -0.000000000000000, 0.111106563058795 ] # c*unit_cell: lattice: - [ 15.489013350000000, 0.000000000000000, 0.048839990000000 ] # a - [ 0.000000000000000, 4.327317060000000, 0.000000000000000 ] # b - [ -4.201899130000000, 0.000000000000000, 8.987118969999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.814068080000000, 0.000000000000000, 0.273465140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.185931920000000, 0.000000000000000, 0.726534860000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.314068080000000, 0.500000000000000, 0.273465140000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.685931920000000, 0.500000000000000, 0.726534860000000 ] mass: 132.905452 reduced_to: 2 - symbol: Li # 5 coordinates: [ 0.049143640000000, 0.500000000000000, 0.291261650000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.950856360000000, 0.500000000000000, 0.708738350000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.549143640000000, 0.000000000000000, 0.291261650000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.450856360000000, 0.000000000000000, 0.708738350000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Br # 11 coordinates: [ 0.901131270000000, 0.500000000000000, 0.060228810000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.098868730000000, 0.500000000000000, 0.939771190000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.866705120000000, 0.000000000000000, 0.702508480000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.133294880000000, 0.000000000000000, 0.297491520000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.401131270000000, 0.000000000000000, 0.060228810000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 17 coordinates: [ 0.598868730000000, 0.000000000000000, 0.939771190000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 18 coordinates: [ 0.366705120000000, 0.500000000000000, 0.702508480000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 20 coordinates: [ 0.633294880000000, 0.500000000000000, 0.297491520000000 ] mass: 79.904000 reduced_to: 15supercell: lattice: - [ 15.489013350000000, 0.000000000000000, 0.048839990000000 ] # a - [ 0.000000000000000, 12.981951180000001, 0.000000000000000 ] # b - [ -8.403798260000000, 0.000000000000000, 17.974237939999998 ] # c points: - symbol: Cs # 1 coordinates: [ 0.814068080000000, 0.000000000000000, 0.136732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.814068080000000, 0.333333333333333, 0.136732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.814068080000000, 0.666666666666667, 0.136732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.814068080000000, 0.000000000000000, 0.636732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 5 coordinates: [ 0.814068080000000, 0.333333333333333, 0.636732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.814068080000000, 0.666666666666667, 0.636732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 7 coordinates: [ 0.185931920000000, 0.000000000000000, 0.363267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.185931920000000, 0.333333333333333, 0.363267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.185931920000000, 0.666666666666667, 0.363267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 10 coordinates: [ 0.185931920000000, 0.000000000000000, 0.863267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 11 coordinates: [ 0.185931920000000, 0.333333333333333, 0.863267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 12 coordinates: [ 0.185931920000000, 0.666666666666667, 0.863267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 13 coordinates: [ 0.314068080000000, 0.166666666666667, 0.136732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 14 coordinates: [ 0.314068080000000, 0.500000000000000, 0.136732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 15 coordinates: [ 0.314068080000000, 0.833333333333333, 0.136732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 16 coordinates: [ 0.314068080000000, 0.166666666666667, 0.636732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 17 coordinates: [ 0.314068080000000, 0.500000000000000, 0.636732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.314068080000000, 0.833333333333333, 0.636732570000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.685931920000000, 0.166666666666667, 0.363267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 20 coordinates: [ 0.685931920000000, 0.500000000000000, 0.363267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 21 coordinates: [ 0.685931920000000, 0.833333333333333, 0.363267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 22 coordinates: [ 0.685931920000000, 0.166666666666667, 0.863267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 23 coordinates: [ 0.685931920000000, 0.500000000000000, 0.863267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.685931920000000, 0.833333333333333, 0.863267430000000 ] mass: 132.905452 reduced_to: 7 - symbol: Li # 25 coordinates: [ 0.049143640000000, 0.166666666666667, 0.145630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.049143640000000, 0.500000000000000, 0.145630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.049143640000000, 0.833333333333333, 0.145630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.049143640000000, 0.166666666666667, 0.645630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.049143640000000, 0.500000000000000, 0.645630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 30 coordinates: [ 0.049143640000000, 0.833333333333333, 0.645630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 31 coordinates: [ 0.950856360000000, 0.166666666666667, 0.354369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 32 coordinates: [ 0.950856360000000, 0.500000000000000, 0.354369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 33 coordinates: [ 0.950856360000000, 0.833333333333333, 0.354369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 34 coordinates: [ 0.950856360000000, 0.166666666666667, 0.854369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 35 coordinates: [ 0.950856360000000, 0.500000000000000, 0.854369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 36 coordinates: [ 0.950856360000000, 0.833333333333333, 0.854369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 42 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 43 coordinates: [ 0.549143640000000, 0.000000000000000, 0.145630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 44 coordinates: [ 0.549143640000000, 0.333333333333333, 0.145630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 45 coordinates: [ 0.549143640000000, 0.666666666666667, 0.145630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 46 coordinates: [ 0.549143640000000, 0.000000000000000, 0.645630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 47 coordinates: [ 0.549143640000000, 0.333333333333333, 0.645630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 48 coordinates: [ 0.549143640000000, 0.666666666666667, 0.645630825000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 49 coordinates: [ 0.450856360000000, 0.000000000000000, 0.354369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 50 coordinates: [ 0.450856360000000, 0.333333333333333, 0.354369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 51 coordinates: [ 0.450856360000000, 0.666666666666667, 0.354369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 52 coordinates: [ 0.450856360000000, 0.000000000000000, 0.854369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 53 coordinates: [ 0.450856360000000, 0.333333333333333, 0.854369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 54 coordinates: [ 0.450856360000000, 0.666666666666667, 0.854369175000000 ] mass: 6.941000 reduced_to: 31 - symbol: Li # 55 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 56 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 57 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 37 - symbol: Br # 61 coordinates: [ 0.901131270000000, 0.166666666666667, 0.030114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.901131270000000, 0.500000000000000, 0.030114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.901131270000000, 0.833333333333333, 0.030114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.901131270000000, 0.166666666666667, 0.530114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.901131270000000, 0.500000000000000, 0.530114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 66 coordinates: [ 0.901131270000000, 0.833333333333333, 0.530114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 67 coordinates: [ 0.098868730000000, 0.166666666666667, 0.469885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 68 coordinates: [ 0.098868730000000, 0.500000000000000, 0.469885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 69 coordinates: [ 0.098868730000000, 0.833333333333333, 0.469885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 70 coordinates: [ 0.098868730000000, 0.166666666666667, 0.969885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 71 coordinates: [ 0.098868730000000, 0.500000000000000, 0.969885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 72 coordinates: [ 0.098868730000000, 0.833333333333333, 0.969885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 73 coordinates: [ 0.866705120000000, 0.000000000000000, 0.351254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.866705120000000, 0.333333333333333, 0.351254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.866705120000000, 0.666666666666667, 0.351254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.866705120000000, 0.000000000000000, 0.851254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.866705120000000, 0.333333333333333, 0.851254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 78 coordinates: [ 0.866705120000000, 0.666666666666667, 0.851254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 79 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 80 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 81 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 84 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 85 coordinates: [ 0.133294880000000, 0.000000000000000, 0.148745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.133294880000000, 0.333333333333333, 0.148745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.133294880000000, 0.666666666666667, 0.148745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.133294880000000, 0.000000000000000, 0.648745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.133294880000000, 0.333333333333333, 0.648745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 90 coordinates: [ 0.133294880000000, 0.666666666666667, 0.648745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 91 coordinates: [ 0.401131270000000, 0.000000000000000, 0.030114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 92 coordinates: [ 0.401131270000000, 0.333333333333333, 0.030114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 93 coordinates: [ 0.401131270000000, 0.666666666666667, 0.030114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 94 coordinates: [ 0.401131270000000, 0.000000000000000, 0.530114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 95 coordinates: [ 0.401131270000000, 0.333333333333333, 0.530114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 96 coordinates: [ 0.401131270000000, 0.666666666666667, 0.530114405000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 97 coordinates: [ 0.598868730000000, 0.000000000000000, 0.469885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 98 coordinates: [ 0.598868730000000, 0.333333333333333, 0.469885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 99 coordinates: [ 0.598868730000000, 0.666666666666667, 0.469885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 100 coordinates: [ 0.598868730000000, 0.000000000000000, 0.969885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 101 coordinates: [ 0.598868730000000, 0.333333333333333, 0.969885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 102 coordinates: [ 0.598868730000000, 0.666666666666667, 0.969885595000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 103 coordinates: [ 0.366705120000000, 0.166666666666667, 0.351254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 104 coordinates: [ 0.366705120000000, 0.500000000000000, 0.351254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 105 coordinates: [ 0.366705120000000, 0.833333333333333, 0.351254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 106 coordinates: [ 0.366705120000000, 0.166666666666667, 0.851254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 107 coordinates: [ 0.366705120000000, 0.500000000000000, 0.851254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 108 coordinates: [ 0.366705120000000, 0.833333333333333, 0.851254240000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 109 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 111 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 112 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 114 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 115 coordinates: [ 0.633294880000000, 0.166666666666667, 0.148745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 116 coordinates: [ 0.633294880000000, 0.500000000000000, 0.148745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 117 coordinates: [ 0.633294880000000, 0.833333333333333, 0.148745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 118 coordinates: [ 0.633294880000000, 0.166666666666667, 0.648745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 119 coordinates: [ 0.633294880000000, 0.500000000000000, 0.648745760000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 120 coordinates: [ 0.633294880000000, 0.833333333333333, 0.648745760000000 ] mass: 79.904000 reduced_to: 85born_effective_charge:- # 1 (Cs) - [ 1.448286910000000, 0.000000000000000, 0.085943990000000 ] - [ -0.000000000000000, 1.187857770000000, -0.000000000000000 ] - [ 0.102097620000000, 0.000000000000000, 1.299596540000000 ]- # 2 (Cs) - [ 1.448286910000000, 0.000000000000000, 0.085943990000000 ] - [ -0.000000000000000, 1.187857770000000, -0.000000000000000 ] - [ 0.102097620000000, 0.000000000000000, 1.299596540000000 ]- # 3 (Li) - [ 0.940891930000000, -0.000000000000000, -0.085929650000000 ] - [ 0.000000000000000, 1.053947150000000, 0.000000000000000 ] - 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