# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/adcf42f5-cd5f-4ac3-a714-d3d10462fe91/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 Li3BrO / Pm-3m (221) / materials id 28593](https://mdr.nims.go.jp/datasets/0001c9e8-8806-4b05-ad71-377db537b920) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.933007870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.933007870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.933007870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.254258326719290, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.254258326719290, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.254258326719290 ] # c*unit_cell: lattice: - [ 3.933007870000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.933007870000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.933007870000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5supercell: lattice: - [ 11.799023609999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.799023609999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.799023609999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 29 coordinates: [ 0.333333333333333, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 30 coordinates: [ 0.666666666666667, 0.000000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 31 coordinates: [ 0.000000000000000, 0.333333333333333, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 32 coordinates: [ 0.333333333333333, 0.333333333333333, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 33 coordinates: [ 0.666666666666667, 0.333333333333333, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 34 coordinates: [ 0.000000000000000, 0.666666666666667, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 35 coordinates: [ 0.333333333333333, 0.666666666666667, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 36 coordinates: [ 0.666666666666667, 0.666666666666667, 0.166666666666667 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.833333333333333 ] mass: 6.941000 reduced_to: 28 - symbol: Li # 55 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 56 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 57 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 58 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 59 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 60 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 61 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 62 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 64 coordinates: [ 0.000000000000000, 0.166666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 65 coordinates: [ 0.333333333333333, 0.166666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 66 coordinates: [ 0.666666666666667, 0.166666666666667, 0.333333333333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 68 coordinates: [ 0.333333333333333, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 69 coordinates: [ 0.666666666666667, 0.500000000000000, 0.333333333333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 70 coordinates: [ 0.000000000000000, 0.833333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 71 coordinates: [ 0.333333333333333, 0.833333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 72 coordinates: [ 0.666666666666667, 0.833333333333333, 0.333333333333333 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.666666666666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.666666666666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.666666666666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.666666666666667 ] mass: 6.941000 reduced_to: 55 - symbol: Li # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.666666666666667 ] mass: 6.941000 reduced_to: 55 - symbol: O # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 15.999400 reduced_to: 82 - symbol: O # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: O # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 15.999400 reduced_to: 82 - symbol: Br # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 109nac: born_effective_charge: - # 1 (Li) - [ 0.976909910000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.208600609999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.208600609999999 ] - # 2 (Li) - [ 1.208600609999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.208600609999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.976909910000001 ] - # 3 (Li) - [ 1.208600609999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.976909910000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.208600609999999 ] - # 4 (O) - [ -2.177012800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.177012800000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.177012800000000 ] - # 5 (Br) - [ -1.217098329999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.217098329999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.217098329999999 ] dielectric_constant: - [ 3.713139990000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.713139990000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.713139990000002 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 9, 10 ] - atom: 2 pair_distance: 3.93300787 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 11, 12, 13, 14 ] - atom: 4 pair_distance: 3.93300787 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - 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