# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/26874642-4011-49fd-9d65-21c412c2c203/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 Si / P6_3/mmc (194) / materials id 165](https://mdr.nims.go.jp/datasets/b2d398f0-e5f5-41a5-b397-7613057219e1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.827787792793303, 0.000000000000000, 0.000000000000000 ] # a - [ -1.913893896396651, 3.314961468854965, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.322216750000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.937109580168606 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.437109580168606 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.562890419831394 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.062890419831394 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.261247502247312, 0.150831315747603, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.301662631495205, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158172368892604 ] # c*unit_cell: lattice: - [ 3.827787792793303, 0.000000000000000, 0.000000000000000 ] # a - [ -1.913893896396651, 3.314961468854965, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.322216750000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333333333333, 0.666666666666667, 0.937109580168606 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666666666667, 0.333333333333333, 0.437109580168606 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.562890419831394 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.062890419831394 ] mass: 28.085500 reduced_to: 4supercell: lattice: - [ 15.311151171173211, 0.000000000000000, 0.000000000000000 ] # a - [ -7.655575585586604, 13.259845875419860, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.644433500000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.083333333333333, 0.166666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.583333333333333, 0.166666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.833333333333333, 0.166666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.083333333333333, 0.416666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.333333333333333, 0.416666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.583333333333333, 0.416666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.833333333333333, 0.416666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.083333333333333, 0.666666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.333333333333333, 0.666666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.583333333333333, 0.666666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.833333333333333, 0.666666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.083333333333333, 0.916666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.333333333333333, 0.916666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.583333333333333, 0.916666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.833333333333333, 0.916666666666667, 0.468554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.083333333333333, 0.166666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.333333333333333, 0.166666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.583333333333333, 0.166666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.833333333333333, 0.166666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.083333333333333, 0.416666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.333333333333333, 0.416666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.583333333333333, 0.416666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.833333333333333, 0.416666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.083333333333333, 0.666666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.333333333333333, 0.666666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.583333333333333, 0.666666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.833333333333333, 0.666666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.083333333333333, 0.916666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.333333333333333, 0.916666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.583333333333333, 0.916666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.833333333333333, 0.916666666666667, 0.968554790084303 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.166666666666667, 0.083333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.416666666666667, 0.083333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.666666666666667, 0.083333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.916666666666667, 0.083333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.166666666666667, 0.333333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.416666666666667, 0.333333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.666666666666667, 0.333333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.916666666666667, 0.333333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.166666666666667, 0.583333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.416666666666667, 0.583333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.666666666666667, 0.583333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 44 coordinates: [ 0.916666666666667, 0.583333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 45 coordinates: [ 0.166666666666667, 0.833333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.416666666666667, 0.833333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.666666666666667, 0.833333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 48 coordinates: [ 0.916666666666667, 0.833333333333333, 0.218554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 49 coordinates: [ 0.166666666666667, 0.083333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.416666666666667, 0.083333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.666666666666667, 0.083333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.916666666666667, 0.083333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.166666666666667, 0.333333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.416666666666667, 0.333333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.666666666666667, 0.333333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.916666666666667, 0.333333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.166666666666667, 0.583333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.416666666666667, 0.583333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 59 coordinates: [ 0.666666666666667, 0.583333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 60 coordinates: [ 0.916666666666667, 0.583333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 62 coordinates: [ 0.416666666666667, 0.833333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 63 coordinates: [ 0.666666666666667, 0.833333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 64 coordinates: [ 0.916666666666667, 0.833333333333333, 0.718554790084303 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 65 coordinates: [ 0.083333333333333, 0.166666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.333333333333333, 0.166666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.583333333333333, 0.166666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.833333333333333, 0.166666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.083333333333333, 0.416666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.333333333333333, 0.416666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.583333333333333, 0.416666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.833333333333333, 0.416666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 73 coordinates: [ 0.083333333333333, 0.666666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 74 coordinates: [ 0.333333333333333, 0.666666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 75 coordinates: [ 0.583333333333333, 0.666666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 76 coordinates: [ 0.833333333333333, 0.666666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 77 coordinates: [ 0.083333333333333, 0.916666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 78 coordinates: [ 0.333333333333333, 0.916666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 79 coordinates: [ 0.583333333333333, 0.916666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 80 coordinates: [ 0.833333333333333, 0.916666666666667, 0.281445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 81 coordinates: [ 0.083333333333333, 0.166666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 82 coordinates: [ 0.333333333333333, 0.166666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 83 coordinates: [ 0.583333333333333, 0.166666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 85 coordinates: [ 0.083333333333333, 0.416666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 86 coordinates: [ 0.333333333333333, 0.416666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 87 coordinates: [ 0.583333333333333, 0.416666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 88 coordinates: [ 0.833333333333333, 0.416666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 89 coordinates: [ 0.083333333333333, 0.666666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 90 coordinates: [ 0.333333333333333, 0.666666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 91 coordinates: [ 0.583333333333333, 0.666666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 92 coordinates: [ 0.833333333333333, 0.666666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 93 coordinates: [ 0.083333333333333, 0.916666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 94 coordinates: [ 0.333333333333333, 0.916666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 95 coordinates: [ 0.583333333333333, 0.916666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 96 coordinates: [ 0.833333333333333, 0.916666666666667, 0.781445209915697 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 97 coordinates: [ 0.166666666666667, 0.083333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.416666666666667, 0.083333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.666666666666667, 0.083333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.916666666666667, 0.083333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.166666666666667, 0.333333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.416666666666667, 0.333333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.666666666666667, 0.333333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.916666666666667, 0.333333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.166666666666667, 0.583333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 106 coordinates: [ 0.416666666666667, 0.583333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 107 coordinates: [ 0.666666666666667, 0.583333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 108 coordinates: [ 0.916666666666667, 0.583333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 109 coordinates: [ 0.166666666666667, 0.833333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 110 coordinates: [ 0.416666666666667, 0.833333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 111 coordinates: [ 0.666666666666667, 0.833333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 112 coordinates: [ 0.916666666666667, 0.833333333333333, 0.031445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 113 coordinates: [ 0.166666666666667, 0.083333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 114 coordinates: [ 0.416666666666667, 0.083333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 115 coordinates: [ 0.666666666666667, 0.083333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 116 coordinates: [ 0.916666666666667, 0.083333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 117 coordinates: [ 0.166666666666667, 0.333333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 118 coordinates: [ 0.416666666666667, 0.333333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 119 coordinates: [ 0.666666666666667, 0.333333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 120 coordinates: [ 0.916666666666667, 0.333333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 121 coordinates: [ 0.166666666666667, 0.583333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 122 coordinates: [ 0.416666666666667, 0.583333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 123 coordinates: [ 0.666666666666667, 0.583333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 124 coordinates: [ 0.916666666666667, 0.583333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 125 coordinates: [ 0.166666666666667, 0.833333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 126 coordinates: [ 0.416666666666667, 0.833333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 127 coordinates: [ 0.666666666666667, 0.833333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 128 coordinates: [ 0.916666666666667, 0.833333333333333, 0.531445209915697 ] mass: 28.085500 reduced_to: 97nac: born_effective_charge: - # 1 (Si) - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - # 2 (Si) - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - # 3 (Si) - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - # 4 (Si) - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] dielectric_constant: - [ 16.045551620000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 16.045551620000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 15.468814990000000 ] 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: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5, 6, 7, 8, 9, 10 ] - atom: 2 pair_distance: 3.82778779 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11, 12, 13, 14, 15, 16 ] - atom: 3 pair_distance: 7.65557559 displacements: - 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