# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/c4e903d2-01c5-44e3-821d-00780630d2cd/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 BaLiF3 / Pm-3m (221) / materials id 10250](https://mdr.nims.go.jp/datasets/3b2f3548-d9ae-492d-a658-fbff7de5f035) ## 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: - [ 3.970462020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.970462020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.970462020000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.251859857861076, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.251859857861076, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.251859857861076 ] # c*unit_cell: lattice: - [ 3.970462020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.970462020000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.970462020000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5supercell: lattice: - [ 11.911386060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.911386060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.911386060000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 9 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 13 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 15 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 16 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 17 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 18 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 19 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 20 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 21 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 22 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 23 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 24 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 25 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 26 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 27 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 6.941000 reduced_to: 1 - symbol: F # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 28 - symbol: F # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 28 - symbol: F # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 18.998403 reduced_to: 55 - symbol: F # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 18.998403 reduced_to: 55 - symbol: F # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 82 - symbol: F # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 82 - symbol: F # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 18.998403 reduced_to: 82 - symbol: F # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 82 - symbol: F # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 82 - symbol: F # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 18.998403 reduced_to: 82 - symbol: F # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 82 - symbol: F # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 82 - symbol: F # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 18.998403 reduced_to: 82 - symbol: F # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 18.998403 reduced_to: 82 - symbol: F # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: F # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 18.998403 reduced_to: 82 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 137.327000 reduced_to: 109nac: born_effective_charge: - # 1 (Li) - [ 1.046001080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.046001080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.046001080000000 ] - # 2 (F) - [ -1.032934150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.376947620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376947620000000 ] - # 3 (F) - [ -1.376947620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.376947620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.032934150000000 ] - # 4 (F) - [ -1.376947620000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.032934150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.376947620000000 ] - # 5 (Ba) - [ 2.740828310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.740828310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.740828310000000 ] dielectric_constant: - [ 2.659871220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.659871220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.659871220000000 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 9, 10 ] - atom: 2 pair_distance: 3.97046202 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 11, 12 ] - 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