# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/5846f547-ab63-4d4e-813b-9f7624fb5693/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 [First-principles lattice thermal conductivity calculation for Na4Br2O / I4/mmm (139) / materials id 28599](https://mdr.nims.go.jp/datasets/f194ee48-ea33-4895-9b5d-816a161f9b22) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.247094150000000, 2.247094150000000, 7.426847540000000 ] # a - [ 2.247094150000000, -2.247094150000000, 7.426847540000000 ] # b - [ 2.247094150000000, 2.247094150000000, -7.426847540000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Na # 2 coordinates: [ 0.847282333286878, 0.847282333286878, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.152717666713122, 0.152717666713122, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Br # 6 coordinates: [ 0.650828778466874, 0.650828778466874, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.349171221533126, 0.349171221533126, 0.000000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.222509590886523, 0.067323315485752 ] # a* - [ 0.222509590886523, 0.000000000000000, 0.067323315485752 ] # b* - [ 0.222509590886523, 0.222509590886523, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.494188299999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.494188299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.853695080000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.347282333286878 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.152717666713122 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.847282333286878 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.652717666713122 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Br # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.150828778466874 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349171221533126 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650828778466874 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.849171221533126 ] mass: 79.904000 reduced_to: 12supercell: lattice: - [ 13.482564899999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.482564899999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.853695080000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.347282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.347282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.347282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.347282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.347282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.347282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.347282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.347282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.347282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 28 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 30 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 31 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 32 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 33 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 34 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 36 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.152717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.152717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.152717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.152717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.152717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.152717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.152717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.152717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.152717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.847282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.847282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.847282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.847282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.847282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.847282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.847282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.847282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.847282333286878 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.652717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.652717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.652717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.652717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.652717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.652717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.652717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.652717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.652717666713122 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Na # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 46 - symbol: Br # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.150828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.150828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.150828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.150828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.150828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.150828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.150828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.150828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.150828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.349171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.349171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.349171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.349171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.349171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.349171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.349171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.349171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.349171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.650828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.650828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.650828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.650828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.650828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.650828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.650828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.650828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.650828778466874 ] mass: 79.904000 reduced_to: 91 - symbol: Br # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.849171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.849171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.849171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.849171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.849171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.849171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.849171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.849171221533126 ] mass: 79.904000 reduced_to: 100 - symbol: Br # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.849171221533126 ] mass: 79.904000 reduced_to: 100nac: born_effective_charge: - # 1 (O) - [ -1.873000620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.873000620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.775225360000000 ] - # 2 (Na) - [ 1.131582770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.131582770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.046590950000000 ] - # 3 (Na) - [ 0.843149440000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.123220860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.034524540000000 ] - # 4 (Na) - [ 1.131582770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.131582770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.046590950000000 ] - # 5 (Na) - [ 1.123220860000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.843149440000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.034524540000000 ] - # 6 (Br) - [ -1.178267610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.178267610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.193502809999999 ] - # 7 (Br) - [ -1.178267610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.178267610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.193502809999999 ] dielectric_constant: - [ 3.088703619999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.088703619999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.061301160000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0055782111693348, 0.0055782111693348, 0.0061454959360996 ] - 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atom: 109 pair_distance: 8.07817607 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4287, 4288, 4289, 4290 ] - atom: 111 pair_distance: 10.27873463 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 4291, 4292, 4293, 4294 ] - atom: 117 pair_distance: 12.08502555 displacements: - [ 0.0067210504984477, 0.0000000000000000, 0.0074045580690083 ] - [ -0.0067210504984477, 0.0000000000000000, -0.0074045580690083 ] displacement_ids: [ 4295, 4296 ] - atom: 118 pair_distance: 4.48072937 displacements: - [ 0.0067210504984477, 0.0000000000000000, 0.0074045580690083 ] - 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