# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/40392aa7-79ff-4037-9c71-57c04d3606ec/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 SiGe / P6_3mc (186) / materials id 978534](https://mdr.nims.go.jp/datasets/4358da49-39e0-4b09-8ca0-1d1528328671) ## 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_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.898395680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.949197840000000, 3.376109690000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.433345860000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374616410000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874616410000000 ] mass: 28.085500 - symbol: Ge # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000382590000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500382590000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ 0.256515777792982, 0.148099453486655, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.296198906973310, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.155440111842518 ] # c*unit_cell: lattice: - [ 3.898395680000000, -0.000000000000000, -0.000000000000000 ] # a - [ -1.949197840000000, 3.376109690000000, 0.000000000000000 ] # b - [ -0.000000000000000, 0.000000000000000, 6.433345860000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374616410000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.874616410000000 ] mass: 28.085500 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000382590000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500382590000000 ] mass: 72.640000 reduced_to: 4supercell: lattice: - [ 15.593582720000001, 0.000000000000000, 0.000000000000000 ] # a - [ -7.796791360000000, 13.504438759999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.866691720000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.083333332500000, 0.166666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.333333332500000, 0.166666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.583333332500000, 0.166666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.833333332500000, 0.166666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.083333332500000, 0.416666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.333333332500000, 0.416666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.583333332500000, 0.416666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.833333332500000, 0.416666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.083333332500000, 0.666666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 10 coordinates: [ 0.333333332500000, 0.666666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 11 coordinates: [ 0.583333332500000, 0.666666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 12 coordinates: [ 0.833333332500000, 0.666666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 13 coordinates: [ 0.083333332500000, 0.916666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 14 coordinates: [ 0.333333332500000, 0.916666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 15 coordinates: [ 0.583333332500000, 0.916666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 16 coordinates: [ 0.833333332500000, 0.916666667500000, 0.187308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 17 coordinates: [ 0.083333332500000, 0.166666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.333333332500000, 0.166666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.583333332500000, 0.166666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.833333332500000, 0.166666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.083333332500000, 0.416666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.333333332500000, 0.416666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.583333332500000, 0.416666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.833333332500000, 0.416666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.083333332500000, 0.666666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 26 coordinates: [ 0.333333332500000, 0.666666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 27 coordinates: [ 0.583333332500000, 0.666666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 28 coordinates: [ 0.833333332500000, 0.666666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 29 coordinates: [ 0.083333332500000, 0.916666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 30 coordinates: [ 0.333333332500000, 0.916666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 31 coordinates: [ 0.583333332500000, 0.916666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 32 coordinates: [ 0.833333332500000, 0.916666667500000, 0.687308205000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 33 coordinates: [ 0.166666667500000, 0.083333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 34 coordinates: [ 0.416666667500000, 0.083333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 35 coordinates: [ 0.666666667500000, 0.083333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 36 coordinates: [ 0.916666667500000, 0.083333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 37 coordinates: [ 0.166666667500000, 0.333333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 38 coordinates: [ 0.416666667500000, 0.333333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 39 coordinates: [ 0.666666667500000, 0.333333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 40 coordinates: [ 0.916666667500000, 0.333333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 41 coordinates: [ 0.166666667500000, 0.583333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 42 coordinates: [ 0.416666667500000, 0.583333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 43 coordinates: [ 0.666666667500000, 0.583333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 44 coordinates: [ 0.916666667500000, 0.583333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 45 coordinates: [ 0.166666667500000, 0.833333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 46 coordinates: [ 0.416666667500000, 0.833333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 47 coordinates: [ 0.666666667500000, 0.833333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 48 coordinates: [ 0.916666667500000, 0.833333332500000, 0.437308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 49 coordinates: [ 0.166666667500000, 0.083333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 50 coordinates: [ 0.416666667500000, 0.083333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 51 coordinates: [ 0.666666667500000, 0.083333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 52 coordinates: [ 0.916666667500000, 0.083333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 53 coordinates: [ 0.166666667500000, 0.333333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 54 coordinates: [ 0.416666667500000, 0.333333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 55 coordinates: [ 0.666666667500000, 0.333333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 56 coordinates: [ 0.916666667500000, 0.333333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 57 coordinates: [ 0.166666667500000, 0.583333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 58 coordinates: [ 0.416666667500000, 0.583333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 59 coordinates: [ 0.666666667500000, 0.583333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 60 coordinates: [ 0.916666667500000, 0.583333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 61 coordinates: [ 0.166666667500000, 0.833333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 62 coordinates: [ 0.416666667500000, 0.833333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 63 coordinates: [ 0.666666667500000, 0.833333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Si # 64 coordinates: [ 0.916666667500000, 0.833333332500000, 0.937308205000000 ] mass: 28.085500 reduced_to: 33 - symbol: Ge # 65 coordinates: [ 0.083333332500000, 0.166666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 66 coordinates: [ 0.333333332500000, 0.166666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 67 coordinates: [ 0.583333332500000, 0.166666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 68 coordinates: [ 0.833333332500000, 0.166666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 69 coordinates: [ 0.083333332500000, 0.416666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 70 coordinates: [ 0.333333332500000, 0.416666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 71 coordinates: [ 0.583333332500000, 0.416666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 72 coordinates: [ 0.833333332500000, 0.416666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 73 coordinates: [ 0.083333332500000, 0.666666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 74 coordinates: [ 0.333333332500000, 0.666666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 75 coordinates: [ 0.583333332500000, 0.666666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 76 coordinates: [ 0.833333332500000, 0.666666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 77 coordinates: [ 0.083333332500000, 0.916666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 78 coordinates: [ 0.333333332500000, 0.916666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 79 coordinates: [ 0.583333332500000, 0.916666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 80 coordinates: [ 0.833333332500000, 0.916666667500000, 0.000191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 81 coordinates: [ 0.083333332500000, 0.166666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 82 coordinates: [ 0.333333332500000, 0.166666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 83 coordinates: [ 0.583333332500000, 0.166666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 84 coordinates: [ 0.833333332500000, 0.166666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 85 coordinates: [ 0.083333332500000, 0.416666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 86 coordinates: [ 0.333333332500000, 0.416666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 87 coordinates: [ 0.583333332500000, 0.416666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 88 coordinates: [ 0.833333332500000, 0.416666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 89 coordinates: [ 0.083333332500000, 0.666666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 90 coordinates: [ 0.333333332500000, 0.666666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 91 coordinates: [ 0.583333332500000, 0.666666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 92 coordinates: [ 0.833333332500000, 0.666666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 93 coordinates: [ 0.083333332500000, 0.916666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 94 coordinates: [ 0.333333332500000, 0.916666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 95 coordinates: [ 0.583333332500000, 0.916666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 96 coordinates: [ 0.833333332500000, 0.916666667500000, 0.500191295000000 ] mass: 72.640000 reduced_to: 65 - symbol: Ge # 97 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 98 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 99 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 100 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 101 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 102 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 103 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 104 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 105 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 106 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 107 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 108 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 109 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 110 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 111 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 112 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 113 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 114 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 115 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 116 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 117 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 118 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 119 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 120 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 121 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 122 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 123 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 124 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 125 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 126 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 127 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97 - symbol: Ge # 128 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750191295000000 ] mass: 72.640000 reduced_to: 97born_effective_charge:- # 1 (Si) - [ 0.113860250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.113860260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.145667680000000 ]- # 2 (Si) - [ 0.113860257500000, 0.000000004330127, 0.000000000000000 ] - [ 0.000000004330127, 0.113860252500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.145667680000000 ]- # 3 (Ge) - [ -0.113860250000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -0.113860260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.145667680000000 ]- # 4 (Ge) - [ -0.113860257500000, -0.000000004330127, 0.000000000000000 ] - [ -0.000000004330127, -0.113860252500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.145667680000000 ]dielectric_constant: - [ 18.931853120000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 18.931853130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 17.337954600000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1261559100000000, 0.0012065800000000, 0.0192390500000000 ] - [ 0.0034569800000000, -0.0011510800000000, 0.0210851300000000 ] - [ 0.0006230400000000, -0.0000052000000000, 0.0201159000000000 ] - [ 0.0033986500000000, 0.0011263200000000, 0.0191559700000000 ] - [ -0.0016506800000000, -0.0040726400000000, 0.0177577400000000 ] - [ -0.0016616600000000, 0.0040759800000000, 0.0224617300000000 ] - [ 0.0002772100000000, -0.0001171400000000, 0.0200159300000000 ] - [ 0.0002743900000000, 0.0001147700000000, 0.0202113600000000 ] - [ -0.0007076600000000, -0.0007675200000000, 0.0193949200000000 ] - [ 0.0004771800000000, -0.0000035900000000, 0.0201156400000000 ] - [ -0.0007012700000000, 0.0007634800000000, 0.0208333200000000 ] - [ 0.0004765900000000, -0.0000048200000000, 0.0201137400000000 ] - [ -0.0016469800000000, -0.0017940800000000, 0.0187260200000000 ] - [ 0.0002725200000000, 0.0001135200000000, 0.0200363500000000 ] - [ 0.0002784600000000, -0.0001173900000000, 0.0201955600000000 ] - [ -0.0016641600000000, 0.0017992400000000, 0.0214993200000000 ] - [ 0.0007005200000000, -0.0000046300000000, 0.0201145800000000 ] - 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