# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd229064-e594-4ff5-a196-a15d8a074da1/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 Si / P6_3/mmc (194) / materials id 165](https://mdr.nims.go.jp/datasets/e645bbf3-ddc5-48c4-a967-d70f20a1e6e2) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.827787500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.913893750000000, 3.314961220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.322231340000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937111100000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437111100000000 ] mass: 28.085500 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562888900000000 ] mass: 28.085500 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062888900000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ 0.261247522230531, 0.150831327070547, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.301662654141094, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.158172003873556 ] # c*unit_cell: lattice: - [ 3.827787500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.913893750000000, 3.314961220000000, -0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 6.322231340000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.937111100000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.437111100000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.562888900000000 ] mass: 28.085500 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062888900000000 ] mass: 28.085500 reduced_to: 4supercell: lattice: - [ 15.311150000000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.655575000000000, 13.259844879999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.644462680000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.468555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.968555550000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.218555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.718555550000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.281444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.781444450000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.031444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97 - symbol: Si # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.531444450000000 ] mass: 28.085500 reduced_to: 97born_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: - [ 16.045563760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 16.045563760000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 15.468864979999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1315386400000000, 0.0013666700000000, -0.0050611400000000 ] - [ 0.0036726200000000, -0.0010463500000000, -0.0032737100000000 ] - [ 0.0003842200000000, -0.0000026700000000, -0.0040769700000000 ] - [ 0.0036260600000000, 0.0010365000000000, -0.0048786900000000 ] - [ -0.0013579000000000, -0.0039327400000000, -0.0063375900000000 ] - [ -0.0013642000000000, 0.0039353900000000, -0.0018261000000000 ] - [ 0.0001936700000000, -0.0001540300000000, -0.0041679000000000 ] - [ 0.0001912000000000, 0.0001539200000000, -0.0039907100000000 ] - [ -0.0009100500000000, -0.0007471500000000, -0.0048293500000000 ] - [ 0.0004591000000000, -0.0000010000000000, -0.0040784900000000 ] - [ -0.0009076000000000, 0.0007459700000000, -0.0033282800000000 ] - [ 0.0004591700000000, -0.0000011000000000, -0.0040800200000000 ] - [ -0.0013571800000000, -0.0018512000000000, -0.0055368700000000 ] - [ 0.0001910500000000, 0.0001548500000000, -0.0041354300000000 ] - [ 0.0001936600000000, -0.0001531700000000, -0.0040207400000000 ] - [ -0.0013643700000000, 0.0018513500000000, -0.0026305800000000 ] - 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