# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fc60675-c90b-43cd-8339-77150520aa6e/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 CdS / P6_3mc (186) / materials id 672](https://mdr.nims.go.jp/datasets/f348e7fa-b628-4a8d-9d07-a58b169aa4aa) ## 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: - [ 4.123424580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.061712300000000, 3.570990440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.709953140000000 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.876728670000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.376728670000000 ] mass: 32.065000 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500271330000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000271330000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.242516864465119, 0.140017177538333, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.280034353718404, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.149032337355489 ] # c*unit_cell: lattice: - [ 4.123424580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.061712300000000, 3.570990440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.709953140000000 ] # c points: - symbol: S # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.876728670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.376728670000000 ] mass: 32.065000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500271330000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000271330000000 ] mass: 112.411000 reduced_to: 4supercell: lattice: - [ 16.493698320000000, 0.000000000000000, 0.000000000000000 ] # a - [ -8.246849200000000, 14.283961760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.419906279999999 ] # c points: - symbol: S # 1 coordinates: [ 0.166666667500000, 0.083333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.416666667500000, 0.083333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.666666667500000, 0.083333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.916666667500000, 0.083333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.166666667500000, 0.333333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.416666667500000, 0.333333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.666666667500000, 0.333333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.916666667500000, 0.333333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.166666667500000, 0.583333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.416666667500000, 0.583333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 11 coordinates: [ 0.666666667500000, 0.583333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 12 coordinates: [ 0.916666667500000, 0.583333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 13 coordinates: [ 0.166666667500000, 0.833333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 14 coordinates: [ 0.416666667500000, 0.833333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 15 coordinates: [ 0.666666667500000, 0.833333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 16 coordinates: [ 0.916666667500000, 0.833333332500000, 0.438364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 17 coordinates: [ 0.166666667500000, 0.083333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.416666667500000, 0.083333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 19 coordinates: [ 0.666666667500000, 0.083333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 20 coordinates: [ 0.916666667500000, 0.083333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 21 coordinates: [ 0.166666667500000, 0.333333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 22 coordinates: [ 0.416666667500000, 0.333333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 23 coordinates: [ 0.666666667500000, 0.333333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 24 coordinates: [ 0.916666667500000, 0.333333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 25 coordinates: [ 0.166666667500000, 0.583333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.416666667500000, 0.583333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 27 coordinates: [ 0.666666667500000, 0.583333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.916666667500000, 0.583333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 29 coordinates: [ 0.166666667500000, 0.833333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 30 coordinates: [ 0.416666667500000, 0.833333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 31 coordinates: [ 0.666666667500000, 0.833333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 32 coordinates: [ 0.916666667500000, 0.833333332500000, 0.938364335000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 33 coordinates: [ 0.083333332500000, 0.166666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333332500000, 0.166666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.583333332500000, 0.166666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.833333332500000, 0.166666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.083333332500000, 0.416666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 38 coordinates: [ 0.333333332500000, 0.416666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 39 coordinates: [ 0.583333332500000, 0.416666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 40 coordinates: [ 0.833333332500000, 0.416666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 41 coordinates: [ 0.083333332500000, 0.666666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 42 coordinates: [ 0.333333332500000, 0.666666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 43 coordinates: [ 0.583333332500000, 0.666666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 44 coordinates: [ 0.833333332500000, 0.666666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 45 coordinates: [ 0.083333332500000, 0.916666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 46 coordinates: [ 0.333333332500000, 0.916666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 47 coordinates: [ 0.583333332500000, 0.916666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 48 coordinates: [ 0.833333332500000, 0.916666667500000, 0.188364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 49 coordinates: [ 0.083333332500000, 0.166666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.333333332500000, 0.166666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.583333332500000, 0.166666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 52 coordinates: [ 0.833333332500000, 0.166666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 53 coordinates: [ 0.083333332500000, 0.416666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 54 coordinates: [ 0.333333332500000, 0.416666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 55 coordinates: [ 0.583333332500000, 0.416666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 56 coordinates: [ 0.833333332500000, 0.416666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 57 coordinates: [ 0.083333332500000, 0.666666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.333333332500000, 0.666666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.583333332500000, 0.666666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.833333332500000, 0.666666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.083333332500000, 0.916666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 62 coordinates: [ 0.333333332500000, 0.916666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 63 coordinates: [ 0.583333332500000, 0.916666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 64 coordinates: [ 0.833333332500000, 0.916666667500000, 0.688364335000000 ] mass: 32.065000 reduced_to: 33 - symbol: Cd # 65 coordinates: [ 0.166666667500000, 0.083333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.416666667500000, 0.083333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.666666667500000, 0.083333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.916666667500000, 0.083333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.166666667500000, 0.333333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 70 coordinates: [ 0.416666667500000, 0.333333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 71 coordinates: [ 0.666666667500000, 0.333333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 72 coordinates: [ 0.916666667500000, 0.333333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 73 coordinates: [ 0.166666667500000, 0.583333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 74 coordinates: [ 0.416666667500000, 0.583333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 75 coordinates: [ 0.666666667500000, 0.583333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 76 coordinates: [ 0.916666667500000, 0.583333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 77 coordinates: [ 0.166666667500000, 0.833333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 78 coordinates: [ 0.416666667500000, 0.833333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 79 coordinates: [ 0.666666667500000, 0.833333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 80 coordinates: [ 0.916666667500000, 0.833333332500000, 0.250135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 81 coordinates: [ 0.166666667500000, 0.083333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 82 coordinates: [ 0.416666667500000, 0.083333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 83 coordinates: [ 0.666666667500000, 0.083333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 84 coordinates: [ 0.916666667500000, 0.083333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 85 coordinates: [ 0.166666667500000, 0.333333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 86 coordinates: [ 0.416666667500000, 0.333333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 87 coordinates: [ 0.666666667500000, 0.333333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 88 coordinates: [ 0.916666667500000, 0.333333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 89 coordinates: [ 0.166666667500000, 0.583333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 90 coordinates: [ 0.416666667500000, 0.583333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 91 coordinates: [ 0.666666667500000, 0.583333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 92 coordinates: [ 0.916666667500000, 0.583333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 93 coordinates: [ 0.166666667500000, 0.833333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 94 coordinates: [ 0.416666667500000, 0.833333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 95 coordinates: [ 0.666666667500000, 0.833333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 96 coordinates: [ 0.916666667500000, 0.833333332500000, 0.750135665000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 97 coordinates: [ 0.083333332500000, 0.166666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.333333332500000, 0.166666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.583333332500000, 0.166666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.833333332500000, 0.166666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.083333332500000, 0.416666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.333333332500000, 0.416666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.583333332500000, 0.416666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.833333332500000, 0.416666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.083333332500000, 0.666666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.333333332500000, 0.666666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.583333332500000, 0.666666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.833333332500000, 0.666666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.083333332500000, 0.916666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 110 coordinates: [ 0.333333332500000, 0.916666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 111 coordinates: [ 0.583333332500000, 0.916666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 112 coordinates: [ 0.833333332500000, 0.916666667500000, 0.000135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 113 coordinates: [ 0.083333332500000, 0.166666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 114 coordinates: [ 0.333333332500000, 0.166666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 115 coordinates: [ 0.583333332500000, 0.166666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 116 coordinates: [ 0.833333332500000, 0.166666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 117 coordinates: [ 0.083333332500000, 0.416666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 118 coordinates: [ 0.333333332500000, 0.416666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 119 coordinates: [ 0.583333332500000, 0.416666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 120 coordinates: [ 0.833333332500000, 0.416666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 121 coordinates: [ 0.083333332500000, 0.666666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 122 coordinates: [ 0.333333332500000, 0.666666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 123 coordinates: [ 0.583333332500000, 0.666666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 124 coordinates: [ 0.833333332500000, 0.666666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 125 coordinates: [ 0.083333332500000, 0.916666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 126 coordinates: [ 0.333333332500000, 0.916666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 127 coordinates: [ 0.583333332500000, 0.916666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 128 coordinates: [ 0.833333332500000, 0.916666667500000, 0.500135665000000 ] mass: 112.411000 reduced_to: 97born_effective_charge:- # 1 (S) - [ -2.193093840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.193093840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.285578920000000 ]- # 2 (S) - [ -2.193093840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.193093840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.285578920000000 ]- # 3 (Cd) - [ 2.193093840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.193093840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.285578920000000 ]- # 4 (Cd) - [ 2.193093840000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.193093840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.285578920000000 ]dielectric_constant: - [ 7.494442670000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.494442670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.535984840000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0801357400000000, -0.0009115600000000, -0.0144771700000000 ] - [ 0.0064779100000000, 0.0001820000000000, -0.0136606000000000 ] - [ 0.0018978500000000, -0.0000007200000000, -0.0138400800000000 ] - [ 0.0063876800000000, -0.0001918100000000, -0.0140251400000000 ] - [ 0.0012945100000000, -0.0027722900000000, -0.0142496400000000 ] - [ 0.0013007100000000, 0.0027838900000000, -0.0134246300000000 ] - [ 0.0004454500000000, 0.0003251900000000, -0.0138424800000000 ] - [ 0.0004459800000000, -0.0003228500000000, -0.0138367900000000 ] - [ 0.0003203500000000, -0.0009108500000000, -0.0138038200000000 ] - [ -0.0001155100000000, -0.0000007900000000, -0.0138399400000000 ] - [ 0.0003206900000000, 0.0009109300000000, -0.0138760500000000 ] - [ -0.0001155200000000, -0.0000002200000000, -0.0138397700000000 ] - [ 0.0012947400000000, -0.0031535100000000, -0.0140710800000000 ] - [ 0.0004452800000000, -0.0003250400000000, -0.0138345800000000 ] - [ 0.0004460700000000, 0.0003229700000000, -0.0138448700000000 ] - [ 0.0013002000000000, 0.0031501800000000, -0.0136107100000000 ] - [ -0.0005148300000000, -0.0000000700000000, -0.0138403800000000 ] - [ 0.0002669700000000, -0.0001913400000000, -0.0138120400000000 ] - [ 0.0003019400000000, -0.0000000800000000, -0.0138398600000000 ] - [ 0.0002675700000000, 0.0001911500000000, -0.0138685400000000 ] - [ -0.0001786800000000, -0.0004483100000000, -0.0138717800000000 ] - [ -0.0001791500000000, 0.0004493600000000, -0.0138089100000000 ] - [ 0.0001488500000000, 0.0000974800000000, -0.0138262600000000 ] - [ 0.0001492300000000, -0.0000969400000000, -0.0138533900000000 ] - [ 0.0000203100000000, -0.0001625000000000, -0.0138454800000000 ] - [ -0.0000193700000000, -0.0000001900000000, -0.0138399300000000 ] - [ 0.0000204500000000, 0.0001625600000000, -0.0138341800000000 ] - [ -0.0000193100000000, 0.0000002900000000, -0.0138399000000000 ] - [ -0.0001799800000000, -0.0000660400000000, -0.0138423800000000 ] - [ 0.0001488800000000, -0.0000973200000000, -0.0138422900000000 ] - [ 0.0001492200000000, 0.0000970800000000, -0.0138375600000000 ] - [ -0.0001778300000000, 0.0000667300000000, -0.0138360500000000 ] - [ 0.0010628700000000, -0.0011628500000000, -0.0113316800000000 ] - [ 0.0010651400000000, 0.0011684400000000, -0.0163515500000000 ] - [ 0.0004262800000000, 0.0000873100000000, -0.0140670600000000 ] - [ 0.0004268400000000, -0.0000865900000000, -0.0136146700000000 ] - [ 0.0001195700000000, -0.0002601200000000, -0.0137555800000000 ] - [ -0.0004299700000000, -0.0000001200000000, -0.0138391800000000 ] - [ 0.0001187100000000, 0.0002604400000000, -0.0139235500000000 ] - [ 0.0002184200000000, 0.0000003200000000, -0.0138400000000000 ] - [ -0.0000280300000000, -0.0001792700000000, -0.0139822800000000 ] - [ 0.0000148800000000, -0.0001315700000000, -0.0138639300000000 ] - [ 0.0000149200000000, 0.0001309400000000, -0.0138158600000000 ] - [ -0.0000276800000000, 0.0001798800000000, -0.0136979200000000 ] - [ -0.0009549100000000, 0.0000040100000000, -0.0138282000000000 ] - [ 0.0000905700000000, -0.0003012900000000, -0.0141524200000000 ] - [ 0.0002422400000000, -0.0000004100000000, -0.0138402400000000 ] - [ 0.0000912400000000, 0.0003001800000000, -0.0135289800000000 ] - [ 0.0010610300000000, -0.0011609600000000, -0.0162648900000000 ] - [ 0.0010670900000000, 0.0011704600000000, -0.0114058400000000 ] - [ 0.0004262000000000, 0.0000833800000000, -0.0135949700000000 ] - [ 0.0004269200000000, -0.0000822100000000, -0.0140826100000000 ] - [ 0.0001195900000000, -0.0002648000000000, -0.0139532800000000 ] - [ -0.0004299700000000, -0.0000005700000000, -0.0138401500000000 ] - [ 0.0001187000000000, 0.0002641800000000, -0.0137268200000000 ] - [ 0.0002184000000000, 0.0000002900000000, -0.0138397500000000 ] - [ -0.0000278500000000, -0.0001754700000000, -0.0137090200000000 ] - [ 0.0000148700000000, -0.0001315600000000, -0.0138182200000000 ] - [ 0.0000148900000000, 0.0001309600000000, -0.0138614300000000 ] - [ -0.0000279100000000, 0.0001753400000000, -0.0139702300000000 ] - [ -0.0009550200000000, 0.0000029400000000, -0.0138399700000000 ] - [ 0.0000904700000000, -0.0003009700000000, -0.0135457000000000 ] - [ 0.0002422600000000, -0.0000003400000000, -0.0138395000000000 ] - [ 0.0000913800000000, 0.0003004700000000, -0.0141327400000000 ] - [ 0.0020598400000000, 0.0000096800000000, 0.0139230900000000 ] - [ -0.0005451100000000, 0.0001616200000000, 0.0151154400000000 ] - [ -0.0005140800000000, -0.0000001900000000, 0.0138417500000000 ] - [ -0.0005449500000000, -0.0001617800000000, 0.0125722800000000 ] - [ 0.0002207500000000, 0.0006907600000000, 0.0133538200000000 ] - [ 0.0002211600000000, -0.0006932900000000, 0.0143230500000000 ] - [ -0.0001985100000000, -0.0001829200000000, 0.0139737300000000 ] - [ -0.0001989200000000, 0.0001811600000000, 0.0137068700000000 ] - [ -0.0000204100000000, 0.0002847000000000, 0.0138414100000000 ] - [ -0.0000675300000000, 0.0000001000000000, 0.0138397800000000 ] - [ -0.0000207600000000, -0.0002851600000000, 0.0138383900000000 ] - [ 0.0001165900000000, -0.0000006300000000, 0.0138401900000000 ] - [ 0.0002991900000000, 0.0002361500000000, 0.0146275900000000 ] - [ -0.0003059600000000, 0.0001379100000000, 0.0139621300000000 ] - [ -0.0003060500000000, -0.0001374600000000, 0.0137183300000000 ] - [ 0.0002953000000000, -0.0002368300000000, 0.0130537200000000 ] - [ 0.0014134800000000, -0.0000016900000000, 0.0138377700000000 ] - [ -0.0005378800000000, 0.0003505300000000, 0.0137126100000000 ] - [ -0.0005178600000000, -0.0000001600000000, 0.0138397500000000 ] - [ -0.0005416100000000, -0.0003524100000000, 0.0139678300000000 ] - [ 0.0002828800000000, 0.0009179800000000, 0.0138686700000000 ] - [ 0.0002832900000000, -0.0009164000000000, 0.0138131700000000 ] - [ -0.0001947900000000, -0.0001936500000000, 0.0138044600000000 ] - [ -0.0001953900000000, 0.0001918800000000, 0.0138754900000000 ] - [ -0.0000191500000000, 0.0002877900000000, 0.0138570600000000 ] - [ -0.0000887700000000, 0.0000002100000000, 0.0138400300000000 ] - [ -0.0000193500000000, -0.0002879400000000, 0.0138228800000000 ] - [ 0.0001387700000000, -0.0000005100000000, 0.0138399100000000 ] - [ 0.0003623000000000, 0.0000780800000000, 0.0137396900000000 ] - [ -0.0003084700000000, 0.0001270200000000, 0.0138168100000000 ] - [ -0.0003088900000000, -0.0001269200000000, 0.0138629700000000 ] - [ 0.0003609100000000, -0.0000784100000000, 0.0139393700000000 ] - [ 0.0004565300000000, -0.0002399100000000, 0.0131037500000000 ] - [ 0.0004577500000000, 0.0002413600000000, 0.0145767700000000 ] - [ -0.0002904400000000, -0.0000286200000000, 0.0139898000000000 ] - [ -0.0002911200000000, 0.0000292400000000, 0.0136913200000000 ] - [ -0.0001275200000000, 0.0001628600000000, 0.0137525800000000 ] - [ 0.0004808500000000, 0.0000003000000000, 0.0138398400000000 ] - [ -0.0001269500000000, -0.0001625400000000, 0.0139273100000000 ] - [ -0.0002331100000000, 0.0000000200000000, 0.0138401000000000 ] - [ -0.0000430200000000, 0.0000745600000000, 0.0139018800000000 ] - [ 0.0000400000000000, 0.0001126800000000, 0.0138581200000000 ] - [ 0.0000400200000000, -0.0001117900000000, 0.0138219800000000 ] - [ -0.0000430700000000, -0.0000749300000000, 0.0137781500000000 ] - [ 0.0000403400000000, 0.0000009100000000, 0.0138370400000000 ] - [ 0.0000334100000000, 0.0002589300000000, 0.0140307900000000 ] - [ -0.0001544000000000, 0.0000004300000000, 0.0138402900000000 ] - [ 0.0000323100000000, -0.0002583600000000, 0.0136503500000000 ] - [ 0.0273233700000000, -0.0148050100000000, 0.0034891600000000 ] - [ 0.0283455800000000, 0.0156000100000000, 0.0247428500000000 ] - [ -0.0016862900000000, -0.0009348400000000, 0.0131982400000000 ] - [ -0.0016833600000000, 0.0009258000000000, 0.0144750900000000 ] - [ -0.0007182100000000, 0.0005358100000000, 0.0140848200000000 ] - [ 0.0014829800000000, 0.0000006200000000, 0.0138409500000000 ] - [ -0.0007150800000000, -0.0005337300000000, 0.0135951000000000 ] - [ -0.0005756800000000, 0.0000000100000000, 0.0138397000000000 ] - [ 0.0000679400000000, 0.0010365100000000, 0.0134458400000000 ] - [ 0.0000684900000000, 0.0003001600000000, 0.0137907300000000 ] - [ 0.0000684900000000, -0.0002981400000000, 0.0138890200000000 ] - [ 0.0000682200000000, -0.0010359000000000, 0.0142329800000000 ] - [ 0.0015071100000000, 0.0000862600000000, 0.0138241100000000 ] - [ -0.0005458700000000, 0.0011757100000000, 0.0132811400000000 ] - [ -0.0004496500000000, 0.0000020500000000, 0.0138393600000000 ] - [ -0.0005467400000000, -0.0011675400000000, 0.0143953500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0911672300000000 ] - [ -0.0001890600000000, 0.0003718400000000, -0.0144414900000000 ] - [ 0.0000000000000000, -0.0000416400000000, -0.0139772500000000 ] - [ 0.0001890600000000, 0.0003718400000000, -0.0144414900000000 ] - [ -0.0002274900000000, -0.0003496500000000, -0.0144414900000000 ] - [ 0.0002274900000000, -0.0003496500000000, -0.0144414900000000 ] - [ -0.0000054800000000, -0.0000031600000000, -0.0139422800000000 ] - [ 0.0000054800000000, -0.0000031600000000, -0.0139422800000000 ] - [ 0.0000360600000000, 0.0000208200000000, -0.0139772500000000 ] - [ 0.0000000000000000, 0.0000030100000000, -0.0139422700000000 ] - [ -0.0000360600000000, 0.0000208200000000, -0.0139772500000000 ] - [ 0.0000000000000000, 0.0000063200000000, -0.0139422800000000 ] - [ -0.0004165500000000, -0.0000221900000000, -0.0144414900000000 ] - [ 0.0000026100000000, -0.0000015100000000, -0.0139422700000000 ] - [ -0.0000026100000000, -0.0000015100000000, -0.0139422700000000 ] - [ 0.0004165500000000, -0.0000221900000000, -0.0144414900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0128434900000000 ] - [ -0.0000271500000000, 0.0000190700000000, -0.0129633800000000 ] - [ 0.0000000000000000, 0.0000065700000000, -0.0137238300000000 ] - [ 0.0000271500000000, 0.0000190700000000, -0.0129633800000000 ] - [ -0.0000029400000000, -0.0000330500000000, -0.0129633800000000 ] - [ 0.0000029400000000, -0.0000330500000000, -0.0129633800000000 ] - [ 0.0000024800000000, 0.0000014300000000, -0.0137297900000000 ] - [ -0.0000024800000000, 0.0000014300000000, -0.0137297900000000 ] - [ -0.0000056900000000, -0.0000032900000000, -0.0137238300000000 ] - [ 0.0000000000000000, -0.0000154300000000, -0.0137298400000000 ] - [ 0.0000056900000000, -0.0000032900000000, -0.0137238300000000 ] - [ 0.0000000000000000, -0.0000028700000000, -0.0137297900000000 ] - [ -0.0000300900000000, 0.0000139700000000, -0.0129633800000000 ] - [ -0.0000133600000000, 0.0000077100000000, -0.0137298400000000 ] - [ 0.0000133600000000, 0.0000077100000000, -0.0137298400000000 ] - [ 0.0000300900000000, 0.0000139700000000, -0.0129633800000000 ] - [ 0.0024139300000000, -0.0013936800000000, -0.0095320400000000 ] - [ -0.0024139300000000, -0.0013936800000000, -0.0095320400000000 ] - [ -0.0002438600000000, 0.0000099400000000, -0.0138364400000000 ] - [ 0.0002438600000000, 0.0000099400000000, -0.0138364400000000 ] - [ 0.0001133200000000, -0.0002161600000000, -0.0138364400000000 ] - [ 0.0000000000000000, -0.0003389600000000, -0.0137968300000000 ] - [ -0.0001133200000000, -0.0002161600000000, -0.0138364400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0138387700000000 ] - [ -0.0001305400000000, 0.0002062100000000, -0.0138364400000000 ] - [ -0.0000215800000000, -0.0000124600000000, -0.0138367100000000 ] - [ 0.0000215800000000, -0.0000124600000000, -0.0138367100000000 ] - [ 0.0001305400000000, 0.0002062100000000, -0.0138364400000000 ] - [ 0.0000000000000000, 0.0027873600000000, -0.0095320400000000 ] - [ -0.0002935500000000, 0.0001694800000000, -0.0137968300000000 ] - [ 0.0000000000000000, 0.0000249200000000, -0.0138367100000000 ] - [ 0.0002935500000000, 0.0001694800000000, -0.0137968300000000 ] - [ -0.0025198500000000, 0.0014548400000000, -0.0094903900000000 ] - [ 0.0025198500000000, 0.0014548400000000, -0.0094903900000000 ] - [ 0.0002269200000000, -0.0000335900000000, -0.0138376600000000 ] - [ -0.0002269200000000, -0.0000335900000000, -0.0138376600000000 ] - [ -0.0000843700000000, 0.0002133200000000, -0.0138376600000000 ] - [ 0.0000000000000000, 0.0003606500000000, -0.0137985400000000 ] - [ 0.0000843700000000, 0.0002133200000000, -0.0138376600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0138393700000000 ] - [ 0.0001425500000000, -0.0001797300000000, -0.0138376600000000 ] - [ 0.0000240400000000, 0.0000138800000000, -0.0138373200000000 ] - [ -0.0000240400000000, 0.0000138800000000, -0.0138373200000000 ] - [ -0.0001425500000000, -0.0001797300000000, -0.0138376600000000 ] - [ 0.0000000000000000, -0.0029096700000000, -0.0094903900000000 ] - [ 0.0003123300000000, -0.0001803300000000, -0.0137985400000000 ] - [ 0.0000000000000000, -0.0000277500000000, -0.0138373200000000 ] - [ -0.0003123300000000, -0.0001803300000000, -0.0137985400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0526919900000000 ] - [ 0.0010248800000000, -0.0004708200000000, 0.0144032600000000 ] - [ 0.0000000000000000, -0.0001172100000000, 0.0140272800000000 ] - [ -0.0010248800000000, -0.0004708200000000, 0.0144032600000000 ] - [ -0.0001047000000000, 0.0011229900000000, 0.0144032600000000 ] - [ 0.0001047000000000, 0.0011229900000000, 0.0144032600000000 ] - [ 0.0000785200000000, 0.0000453400000000, 0.0139873200000000 ] - [ -0.0000785200000000, 0.0000453400000000, 0.0139873200000000 ] - [ 0.0001015100000000, 0.0000586100000000, 0.0140272800000000 ] - [ 0.0000000000000000, 0.0001410700000000, 0.0139925600000000 ] - [ -0.0001015100000000, 0.0000586100000000, 0.0140272800000000 ] - [ 0.0000000000000000, -0.0000906700000000, 0.0139873200000000 ] - [ 0.0009201900000000, -0.0006521600000000, 0.0144032600000000 ] - [ 0.0001221700000000, -0.0000705400000000, 0.0139925600000000 ] - [ -0.0001221700000000, -0.0000705400000000, 0.0139925600000000 ] - [ -0.0009201900000000, -0.0006521600000000, 0.0144032600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0116820000000000 ] - [ -0.0011262100000000, 0.0007892500000000, 0.0133696500000000 ] - [ 0.0000000000000000, 0.0001165100000000, 0.0136533200000000 ] - [ 0.0011262100000000, 0.0007892500000000, 0.0133696500000000 ] - [ -0.0001204100000000, -0.0013699500000000, 0.0133696500000000 ] - [ 0.0001204100000000, -0.0013699500000000, 0.0133696500000000 ] - [ -0.0000892000000000, -0.0000515000000000, 0.0136997200000000 ] - [ 0.0000892000000000, -0.0000515000000000, 0.0136997200000000 ] - [ -0.0001009000000000, -0.0000582500000000, 0.0136533200000000 ] - [ 0.0000000000000000, -0.0001529400000000, 0.0136687700000000 ] - [ 0.0001009000000000, -0.0000582500000000, 0.0136533200000000 ] - [ 0.0000000000000000, 0.0001030000000000, 0.0136997200000000 ] - [ -0.0012466100000000, 0.0005807000000000, 0.0133696500000000 ] - [ -0.0001324500000000, 0.0000764700000000, 0.0136687700000000 ] - [ 0.0001324500000000, 0.0000764700000000, 0.0136687700000000 ] - [ 0.0012466100000000, 0.0005807000000000, 0.0133696500000000 ] - [ 0.0003048800000000, -0.0001760200000000, 0.0119814600000000 ] - [ -0.0003048800000000, -0.0001760200000000, 0.0119814600000000 ] - [ 0.0000200100000000, -0.0000297600000000, 0.0136779300000000 ] - [ -0.0000200100000000, -0.0000297600000000, 0.0136779300000000 ] - [ 0.0000157700000000, 0.0000322100000000, 0.0136779300000000 ] - [ 0.0000000000000000, 0.0000241600000000, 0.0136633400000000 ] - [ -0.0000157700000000, 0.0000322100000000, 0.0136779300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137614100000000 ] - [ 0.0000357800000000, -0.0000024500000000, 0.0136779300000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0137634900000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0137634900000000 ] - [ -0.0000357800000000, -0.0000024500000000, 0.0136779300000000 ] - [ 0.0000000000000000, 0.0003520500000000, 0.0119814600000000 ] - [ 0.0000209200000000, -0.0000120800000000, 0.0136633400000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0137634900000000 ] - [ -0.0000209200000000, -0.0000120800000000, 0.0136633400000000 ] - [ -0.0107811300000000, 0.0062244900000000, 0.0193595300000000 ] - [ 0.0107811300000000, 0.0062244900000000, 0.0193595300000000 ] - [ 0.0000125000000000, 0.0000665500000000, 0.0139868200000000 ] - [ -0.0000125000000000, 0.0000665500000000, 0.0139868200000000 ] - [ -0.0000638900000000, -0.0000224500000000, 0.0139868200000000 ] - [ 0.0000000000000000, -0.0000735500000000, 0.0141093100000000 ] - [ 0.0000638900000000, -0.0000224500000000, 0.0139868200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139165600000000 ] - [ -0.0000513900000000, -0.0000441000000000, 0.0139868200000000 ] - [ -0.0000117300000000, -0.0000067700000000, 0.0139259100000000 ] - [ 0.0000117300000000, -0.0000067700000000, 0.0139259100000000 ] - [ 0.0000513900000000, -0.0000441000000000, 0.0139868200000000 ] - [ 0.0000000000000000, -0.0124489700000000, 0.0193595300000000 ] - [ -0.0000636900000000, 0.0000367700000000, 0.0141093100000000 ] - [ 0.0000000000000000, 0.0000135400000000, 0.0139259100000000 ] - [ 0.0000636900000000, 0.0000367700000000, 0.0141093100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0659439200000000 ] - [ 0.0001757300000000, -0.0003701900000000, -0.0132380500000000 ] - [ 0.0000000000000000, 0.0000419600000000, -0.0137020700000000 ] - [ -0.0001757300000000, -0.0003701900000000, -0.0132380500000000 ] - [ 0.0002327300000000, 0.0003372800000000, -0.0132380500000000 ] - [ -0.0002327300000000, 0.0003372800000000, -0.0132380500000000 ] - [ 0.0000049300000000, 0.0000028400000000, -0.0137380400000000 ] - [ -0.0000049300000000, 0.0000028400000000, -0.0137380400000000 ] - [ -0.0000363400000000, -0.0000209800000000, -0.0137020700000000 ] - [ 0.0000000000000000, -0.0000034600000000, -0.0137374500000000 ] - [ 0.0000363400000000, -0.0000209800000000, -0.0137020700000000 ] - [ 0.0000000000000000, -0.0000056900000000, -0.0137380400000000 ] - [ 0.0004084600000000, 0.0000329100000000, -0.0132380500000000 ] - [ -0.0000030000000000, 0.0000017300000000, -0.0137374500000000 ] - [ 0.0000030000000000, 0.0000017300000000, -0.0137374500000000 ] - [ -0.0004084600000000, 0.0000329100000000, -0.0132380500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0148373900000000 ] - [ 0.0000293400000000, -0.0000209100000000, -0.0147157800000000 ] - [ 0.0000000000000000, -0.0000062900000000, -0.0139559000000000 ] - [ -0.0000293400000000, -0.0000209100000000, -0.0147157800000000 ] - [ 0.0000034300000000, 0.0000358600000000, -0.0147157800000000 ] - [ -0.0000034300000000, 0.0000358600000000, -0.0147157800000000 ] - [ -0.0000020600000000, -0.0000011900000000, -0.0139500500000000 ] - [ 0.0000020600000000, -0.0000011900000000, -0.0139500500000000 ] - [ 0.0000054400000000, 0.0000031400000000, -0.0139559000000000 ] - [ 0.0000000000000000, 0.0000160500000000, -0.0139492400000000 ] - [ -0.0000054400000000, 0.0000031400000000, -0.0139559000000000 ] - [ 0.0000000000000000, 0.0000023800000000, -0.0139500500000000 ] - [ 0.0000327800000000, -0.0000149600000000, -0.0147157800000000 ] - [ 0.0000139000000000, -0.0000080200000000, -0.0139492400000000 ] - [ -0.0000139000000000, -0.0000080200000000, -0.0139492400000000 ] - [ -0.0000327800000000, -0.0000149600000000, -0.0147157800000000 ] - [ -0.0024451500000000, 0.0014117100000000, -0.0181971700000000 ] - [ 0.0024451500000000, 0.0014117100000000, -0.0181971700000000 ] - [ 0.0002440600000000, -0.0000101100000000, -0.0138419600000000 ] - [ -0.0002440600000000, -0.0000101100000000, -0.0138419600000000 ] - [ -0.0001132700000000, 0.0002164200000000, -0.0138419600000000 ] - [ 0.0000000000000000, 0.0003393100000000, -0.0138807700000000 ] - [ 0.0001132700000000, 0.0002164200000000, -0.0138419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0138393200000000 ] - [ 0.0001307900000000, -0.0002063000000000, -0.0138419600000000 ] - [ 0.0000217900000000, 0.0000125800000000, -0.0138419500000000 ] - [ -0.0000217900000000, 0.0000125800000000, -0.0138419500000000 ] - [ -0.0001307900000000, -0.0002063000000000, -0.0138419600000000 ] - [ 0.0000000000000000, -0.0028234100000000, -0.0181971700000000 ] - [ 0.0002938500000000, -0.0001696500000000, -0.0138807700000000 ] - [ 0.0000000000000000, -0.0000251600000000, -0.0138419500000000 ] - [ -0.0002938500000000, -0.0001696500000000, -0.0138807700000000 ] - [ 0.0025001400000000, -0.0014434600000000, -0.0181550000000000 ] - [ -0.0025001400000000, -0.0014434600000000, -0.0181550000000000 ] - [ -0.0002251800000000, 0.0000334600000000, -0.0138432900000000 ] - [ 0.0002251800000000, 0.0000334600000000, -0.0138432900000000 ] - [ 0.0000836100000000, -0.0002117400000000, -0.0138432900000000 ] - [ 0.0000000000000000, -0.0003592000000000, -0.0138821400000000 ] - [ -0.0000836100000000, -0.0002117400000000, -0.0138432900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0138399900000000 ] - [ -0.0001415700000000, 0.0001782800000000, -0.0138432900000000 ] - [ -0.0000239200000000, -0.0000138100000000, -0.0138425600000000 ] - [ 0.0000239200000000, -0.0000138100000000, -0.0138425600000000 ] - [ 0.0001415700000000, 0.0001782800000000, -0.0138432900000000 ] - [ 0.0000000000000000, 0.0028869100000000, -0.0181550000000000 ] - [ -0.0003110700000000, 0.0001796000000000, -0.0138821400000000 ] - [ 0.0000000000000000, 0.0000276200000000, -0.0138425600000000 ] - [ 0.0003110700000000, 0.0001796000000000, -0.0138821400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0271324900000000 ] - [ -0.0010271500000000, 0.0004706300000000, 0.0132744100000000 ] - [ 0.0000000000000000, 0.0001172800000000, 0.0136519900000000 ] - [ 0.0010271500000000, 0.0004706300000000, 0.0132744100000000 ] - [ 0.0001060000000000, -0.0011248500000000, 0.0132744100000000 ] - [ -0.0001060000000000, -0.0011248500000000, 0.0132744100000000 ] - [ -0.0000784300000000, -0.0000452800000000, 0.0136924100000000 ] - [ 0.0000784300000000, -0.0000452800000000, 0.0136924100000000 ] - [ -0.0001015700000000, -0.0000586400000000, 0.0136519900000000 ] - [ 0.0000000000000000, -0.0001409500000000, 0.0136874700000000 ] - [ 0.0001015700000000, -0.0000586400000000, 0.0136519900000000 ] - [ 0.0000000000000000, 0.0000905600000000, 0.0136924100000000 ] - [ -0.0009211500000000, 0.0006542200000000, 0.0132744100000000 ] - [ -0.0001220700000000, 0.0000704800000000, 0.0136874700000000 ] - [ 0.0001220700000000, 0.0000704800000000, 0.0136874700000000 ] - [ 0.0009211500000000, 0.0006542200000000, 0.0132744100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0159894900000000 ] - [ 0.0011221400000000, -0.0007852000000000, 0.0143120600000000 ] - [ 0.0000000000000000, -0.0001161600000000, 0.0140269900000000 ] - [ -0.0011221400000000, -0.0007852000000000, 0.0143120600000000 ] - [ 0.0001189300000000, 0.0013644000000000, 0.0143120600000000 ] - [ -0.0001189300000000, 0.0013644000000000, 0.0143120600000000 ] - [ 0.0000886200000000, 0.0000511600000000, 0.0139808900000000 ] - [ -0.0000886200000000, 0.0000511600000000, 0.0139808900000000 ] - [ 0.0001005900000000, 0.0000580800000000, 0.0140269900000000 ] - [ 0.0000000000000000, 0.0001524100000000, 0.0140119800000000 ] - [ -0.0001005900000000, 0.0000580800000000, 0.0140269900000000 ] - [ 0.0000000000000000, -0.0001023300000000, 0.0139808900000000 ] - [ 0.0012410700000000, -0.0005792000000000, 0.0143120600000000 ] - [ 0.0001319900000000, -0.0000762100000000, 0.0140119800000000 ] - [ -0.0001319900000000, -0.0000762100000000, 0.0140119800000000 ] - [ -0.0012410700000000, -0.0005792000000000, 0.0143120600000000 ] - [ -0.0003086300000000, 0.0001781900000000, 0.0156995900000000 ] - [ 0.0003086300000000, 0.0001781900000000, 0.0156995900000000 ] - [ -0.0000213900000000, 0.0000292600000000, 0.0140017200000000 ] - [ 0.0000213900000000, 0.0000292600000000, 0.0140017200000000 ] - [ -0.0000146500000000, -0.0000331600000000, 0.0140017200000000 ] - [ 0.0000000000000000, -0.0000252500000000, 0.0140158600000000 ] - [ 0.0000146500000000, -0.0000331600000000, 0.0140017200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139185900000000 ] - [ -0.0000360400000000, 0.0000038900000000, 0.0140017200000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0139164900000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0139164900000000 ] - [ 0.0000360400000000, 0.0000038900000000, 0.0140017200000000 ] - [ 0.0000000000000000, -0.0003563700000000, 0.0156995900000000 ] - [ -0.0000218700000000, 0.0000126200000000, 0.0140158600000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0139164900000000 ] - [ 0.0000218700000000, 0.0000126200000000, 0.0140158600000000 ] - [ 0.0106705400000000, -0.0061606400000000, 0.0082035600000000 ] - [ -0.0106705400000000, -0.0061606400000000, 0.0082035600000000 ] - [ -0.0000104100000000, -0.0000650300000000, 0.0136966800000000 ] - [ 0.0000104100000000, -0.0000650300000000, 0.0136966800000000 ] - [ 0.0000615200000000, 0.0000235000000000, 0.0136966800000000 ] - [ 0.0000000000000000, 0.0000753300000000, 0.0135747100000000 ] - [ -0.0000615200000000, 0.0000235000000000, 0.0136966800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137652800000000 ] - [ 0.0000511200000000, 0.0000415300000000, 0.0136966800000000 ] - [ 0.0000121800000000, 0.0000070300000000, 0.0137561300000000 ] - [ -0.0000121800000000, 0.0000070300000000, 0.0137561300000000 ] - [ -0.0000511200000000, 0.0000415300000000, 0.0136966800000000 ] - [ 0.0000000000000000, 0.0123212800000000, 0.0082035600000000 ] - [ 0.0000652400000000, -0.0000376700000000, 0.0135747100000000 ] - [ 0.0000000000000000, -0.0000140700000000, 0.0137561300000000 ] - [ -0.0000652400000000, -0.0000376700000000, 0.0135747100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020596300000000, -0.0000184600000000, -0.0139513200000000 ] - [ -0.0005470600000000, 0.0002494800000000, -0.0148680400000000 ] - [ -0.0005140100000000, -0.0000003200000000, -0.0138394200000000 ] - [ -0.0005431600000000, -0.0002500300000000, -0.0128153200000000 ] - [ 0.0002971700000000, 0.0006472200000000, -0.0129197200000000 ] - [ 0.0002972700000000, -0.0006487700000000, -0.0147613600000000 ] - [ -0.0003058500000000, -0.0001379600000000, -0.0139615200000000 ] - [ -0.0003055000000000, 0.0001374000000000, -0.0137175400000000 ] - [ -0.0000198400000000, 0.0002850500000000, -0.0137381900000000 ] - [ 0.0001169200000000, -0.0000001000000000, -0.0138399700000000 ] - [ -0.0000203900000000, -0.0002852100000000, -0.0139412600000000 ] - [ -0.0000672500000000, -0.0000000400000000, -0.0138397400000000 ] - [ 0.0002221000000000, 0.0002799400000000, -0.0139448800000000 ] - [ -0.0001984300000000, 0.0001823400000000, -0.0139183600000000 ] - [ -0.0001983100000000, -0.0001817000000000, -0.0137618200000000 ] - [ 0.0002198400000000, -0.0002812500000000, -0.0137338400000000 ] - [ 0.0014129700000000, 0.0000001300000000, -0.0138408800000000 ] - [ -0.0005393100000000, 0.0004409600000000, -0.0127170300000000 ] - [ -0.0005173200000000, -0.0000002000000000, -0.0138401500000000 ] - [ -0.0005403600000000, -0.0004432600000000, -0.0149645500000000 ] - [ 0.0003623900000000, 0.0008719700000000, -0.0150828300000000 ] - [ 0.0003612500000000, -0.0008721500000000, -0.0125953500000000 ] - [ -0.0003088300000000, -0.0001270200000000, -0.0137079500000000 ] - [ -0.0003088000000000, 0.0001271000000000, -0.0139723300000000 ] - [ -0.0000188200000000, 0.0002878800000000, -0.0139405600000000 ] - [ 0.0001387200000000, 0.0000000500000000, -0.0138397300000000 ] - [ -0.0000190900000000, -0.0002876300000000, -0.0137392600000000 ] - [ -0.0000887500000000, 0.0000001100000000, -0.0138399000000000 ] - [ 0.0002837900000000, 0.0001238300000000, -0.0139594600000000 ] - [ -0.0001952600000000, 0.0001928300000000, -0.0137504800000000 ] - [ -0.0001950600000000, -0.0001927300000000, -0.0139285000000000 ] - [ 0.0002829200000000, -0.0001236500000000, -0.0137195400000000 ] - [ 0.0273170600000000, -0.0148276700000000, -0.0033713700000000 ] - [ 0.0283530100000000, 0.0155758200000000, -0.0248281400000000 ] - [ -0.0016806000000000, 0.0000232900000000, -0.0138508400000000 ] - [ -0.0016868000000000, -0.0000250500000000, -0.0138279200000000 ] - [ -0.0007163400000000, 0.0014910100000000, -0.0137774700000000 ] - [ 0.0014840500000000, -0.0000016800000000, -0.0138402000000000 ] - [ -0.0007148000000000, -0.0014873500000000, -0.0139027700000000 ] - [ -0.0005753000000000, 0.0000003200000000, -0.0138398000000000 ] - [ 0.0000696600000000, 0.0000821100000000, -0.0137886000000000 ] - [ 0.0000697000000000, 0.0002997000000000, -0.0138277200000000 ] - [ 0.0000696500000000, -0.0002987200000000, -0.0138518300000000 ] - [ 0.0000686200000000, -0.0000812700000000, -0.0138910300000000 ] - [ 0.0015086300000000, 0.0001090300000000, -0.0137910400000000 ] - [ -0.0005471700000000, 0.0011732800000000, -0.0137753200000000 ] - [ -0.0004485800000000, -0.0000004000000000, -0.0138397700000000 ] - [ -0.0005436700000000, -0.0011701600000000, -0.0139038400000000 ] - [ 0.0004572100000000, -0.0002404700000000, -0.0141468900000000 ] - [ 0.0004588800000000, 0.0002414300000000, -0.0135330100000000 ] - [ -0.0002898600000000, -0.0000685700000000, -0.0138609400000000 ] - [ -0.0002896000000000, 0.0000683100000000, -0.0138198000000000 ] - [ -0.0001261900000000, 0.0001232700000000, -0.0138552900000000 ] - [ 0.0004824900000000, 0.0000000700000000, -0.0138400400000000 ] - [ -0.0001263700000000, -0.0001233700000000, -0.0138246300000000 ] - [ -0.0002316700000000, -0.0000000600000000, -0.0138399600000000 ] - [ -0.0000418400000000, 0.0001140200000000, -0.0138756800000000 ] - [ 0.0000409400000000, 0.0001122500000000, -0.0138396300000000 ] - [ 0.0000407500000000, -0.0001121200000000, -0.0138402100000000 ] - [ -0.0000420000000000, -0.0001141400000000, -0.0138039100000000 ] - [ 0.0000406900000000, -0.0000011700000000, -0.0138383500000000 ] - [ 0.0000347400000000, 0.0002587600000000, -0.0138617600000000 ] - [ -0.0001534400000000, -0.0000000800000000, -0.0138399100000000 ] - [ 0.0000342400000000, -0.0002586000000000, -0.0138186200000000 ] - [ -0.0621890000000000, -0.0008592900000000, 0.0144192600000000 ] - [ 0.0049456400000000, -0.0020287800000000, 0.0152051900000000 ] - [ 0.0011548100000000, 0.0000020900000000, 0.0138384200000000 ] - [ 0.0049125200000000, 0.0020425700000000, 0.0124656400000000 ] - [ -0.0008612200000000, -0.0053739900000000, 0.0119064000000000 ] - [ -0.0008543200000000, 0.0053792900000000, 0.0157751100000000 ] - [ 0.0006922800000000, 0.0002994200000000, 0.0140441700000000 ] - [ 0.0006936200000000, -0.0003011400000000, 0.0136346000000000 ] - [ -0.0002442300000000, -0.0008084300000000, 0.0135742600000000 ] - [ 0.0001729300000000, 0.0000001700000000, 0.0138401300000000 ] - [ -0.0002433400000000, 0.0008059500000000, 0.0141050500000000 ] - [ 0.0001728700000000, -0.0000002300000000, 0.0138398700000000 ] - [ -0.0008601200000000, -0.0013099500000000, 0.0132762900000000 ] - [ 0.0006942900000000, -0.0003012800000000, 0.0140214300000000 ] - [ 0.0006917000000000, 0.0002992400000000, 0.0136597900000000 ] - [ -0.0008555400000000, 0.0013003800000000, 0.0144054900000000 ] - [ -0.0000460800000000, -0.0000009900000000, 0.0138393100000000 ] - [ -0.0001783600000000, 0.0001111400000000, 0.0132775300000000 ] - [ 0.0003569800000000, -0.0000003900000000, 0.0138403100000000 ] - [ -0.0001782700000000, -0.0001120100000000, 0.0144036300000000 ] - [ -0.0001492300000000, 0.0001279500000000, 0.0144279500000000 ] - [ -0.0001492200000000, -0.0001287000000000, 0.0132517700000000 ] - [ 0.0001669600000000, 0.0001035600000000, 0.0137270600000000 ] - [ 0.0001668500000000, -0.0001037400000000, 0.0139534500000000 ] - [ 0.0000129000000000, -0.0001987900000000, 0.0139263300000000 ] - [ -0.0000126000000000, -0.0000002600000000, 0.0138399700000000 ] - [ 0.0000131700000000, 0.0001983800000000, 0.0137538200000000 ] - [ -0.0000126500000000, -0.0000002200000000, 0.0138400800000000 ] - [ -0.0001499100000000, -0.0000947800000000, 0.0138648500000000 ] - [ 0.0001668100000000, -0.0001038400000000, 0.0137699300000000 ] - [ 0.0001670000000000, 0.0001034200000000, 0.0139098400000000 ] - [ -0.0001486400000000, 0.0000946900000000, 0.0138147400000000 ] - [ -0.0009315200000000, 0.0004641200000000, 0.0195199500000000 ] - [ -0.0009241100000000, -0.0004609100000000, 0.0081530900000000 ] - [ 0.0006503600000000, 0.0000468200000000, 0.0134661700000000 ] - [ 0.0006513900000000, -0.0000461000000000, 0.0142156800000000 ] - [ 0.0003182200000000, -0.0003678900000000, 0.0143144100000000 ] - [ -0.0010386800000000, 0.0000002900000000, 0.0138393900000000 ] - [ 0.0003186500000000, 0.0003678200000000, 0.0133670100000000 ] - [ 0.0004234200000000, 0.0000001500000000, 0.0138401400000000 ] - [ 0.0001257600000000, -0.0001269900000000, 0.0139390800000000 ] - [ -0.0001338100000000, -0.0001984100000000, 0.0138182800000000 ] - [ -0.0001336000000000, 0.0001986100000000, 0.0138613900000000 ] - [ 0.0001259400000000, 0.0001274000000000, 0.0137412000000000 ] - [ -0.0001267000000000, 0.0000013500000000, 0.0138425500000000 ] - [ -0.0000097000000000, -0.0005935500000000, 0.0134190300000000 ] - [ 0.0002101000000000, 0.0000005200000000, 0.0138398300000000 ] - [ -0.0000096200000000, 0.0005946800000000, 0.0142577500000000 ] - [ -0.0009267900000000, 0.0004649500000000, 0.0123550200000000 ] - [ -0.0009288500000000, -0.0004600900000000, 0.0153340100000000 ] - [ 0.0006520900000000, 0.0001773200000000, 0.0139136100000000 ] - [ 0.0006495400000000, -0.0001744900000000, 0.0137672100000000 ] - [ 0.0003179900000000, -0.0002379700000000, 0.0137755000000000 ] - [ -0.0010388100000000, 0.0000001200000000, 0.0138402400000000 ] - [ 0.0003187900000000, 0.0002388700000000, 0.0139045400000000 ] - [ 0.0004234600000000, 0.0000003200000000, 0.0138401100000000 ] - [ 0.0001258900000000, -0.0002562100000000, 0.0138486600000000 ] - [ -0.0001339700000000, -0.0001984900000000, 0.0138582600000000 ] - [ -0.0001333900000000, 0.0001985500000000, 0.0138220400000000 ] - [ 0.0001256800000000, 0.0002570500000000, 0.0138313300000000 ] - [ -0.0001266900000000, 0.0000051000000000, 0.0138385000000000 ] - [ -0.0000102200000000, -0.0005953200000000, 0.0139831700000000 ] - [ 0.0002101600000000, 0.0000003500000000, 0.0138401600000000 ] - [ -0.0000092200000000, 0.0005929800000000, 0.0136981000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0271286800000000 ] - [ -0.0012738100000000, -0.0001743400000000, -0.0132767400000000 ] - [ 0.0000000000000000, -0.0000014100000000, -0.0136526900000000 ] - [ 0.0012738100000000, -0.0001743400000000, -0.0132767400000000 ] - [ 0.0007878800000000, -0.0010159800000000, -0.0132767400000000 ] - [ -0.0007878800000000, -0.0010159800000000, -0.0132767400000000 ] - [ -0.0001216400000000, -0.0000702300000000, -0.0136875300000000 ] - [ 0.0001216400000000, -0.0000702300000000, -0.0136875300000000 ] - [ 0.0000012200000000, 0.0000007100000000, -0.0136526900000000 ] - [ 0.0000000000000000, -0.0001541800000000, -0.0136926400000000 ] - [ -0.0000012200000000, 0.0000007100000000, -0.0136526900000000 ] - [ 0.0000000000000000, 0.0001404500000000, -0.0136875300000000 ] - [ -0.0004859200000000, 0.0011903200000000, -0.0132767400000000 ] - [ -0.0001335300000000, 0.0000770900000000, -0.0136926400000000 ] - [ 0.0001335300000000, 0.0000770900000000, -0.0136926400000000 ] - [ 0.0004859200000000, 0.0011903200000000, -0.0132767400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0159902300000000 ] - [ 0.0001259800000000, 0.0000413400000000, -0.0143124700000000 ] - [ 0.0000000000000000, -0.0000193200000000, -0.0140272400000000 ] - [ -0.0001259800000000, 0.0000413400000000, -0.0143124700000000 ] - [ -0.0000987900000000, 0.0000884300000000, -0.0143124700000000 ] - [ 0.0000987900000000, 0.0000884300000000, -0.0143124700000000 ] - [ 0.0000230200000000, 0.0000132900000000, -0.0140126900000000 ] - [ -0.0000230200000000, 0.0000132900000000, -0.0140126900000000 ] - [ 0.0000167300000000, 0.0000096600000000, -0.0140272400000000 ] - [ 0.0000000000000000, 0.0000406000000000, -0.0139809600000000 ] - [ -0.0000167300000000, 0.0000096600000000, -0.0140272400000000 ] - [ 0.0000000000000000, -0.0000265800000000, -0.0140126900000000 ] - [ 0.0000271800000000, -0.0001297700000000, -0.0143124700000000 ] - [ 0.0000351600000000, -0.0000203000000000, -0.0139809600000000 ] - [ -0.0000351600000000, -0.0000203000000000, -0.0139809600000000 ] - [ -0.0000271800000000, -0.0001297700000000, -0.0143124700000000 ] - [ 0.0106001700000000, -0.0061200100000000, -0.0082274700000000 ] - [ -0.0106001700000000, -0.0061200100000000, -0.0082274700000000 ] - [ 0.0006389800000000, -0.0000858400000000, -0.0136947600000000 ] - [ -0.0006389800000000, -0.0000858400000000, -0.0136947600000000 ] - [ -0.0002451500000000, 0.0005962900000000, -0.0136947600000000 ] - [ 0.0000000000000000, 0.0006439800000000, -0.0135721100000000 ] - [ 0.0002451500000000, 0.0005962900000000, -0.0136947600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0137635800000000 ] - [ 0.0003938300000000, -0.0005104600000000, -0.0136947600000000 ] - [ 0.0000492600000000, 0.0000284400000000, -0.0137543700000000 ] - [ -0.0000492600000000, 0.0000284400000000, -0.0137543700000000 ] - [ -0.0003938300000000, -0.0005104600000000, -0.0136947600000000 ] - [ 0.0000000000000000, 0.0122400200000000, -0.0082274700000000 ] - [ 0.0005577100000000, -0.0003219900000000, -0.0135721100000000 ] - [ 0.0000000000000000, -0.0000568900000000, -0.0137543700000000 ] - [ -0.0005577100000000, -0.0003219900000000, -0.0135721100000000 ] - [ 0.0007361700000000, -0.0004250300000000, -0.0156957300000000 ] - [ -0.0007361700000000, -0.0004250300000000, -0.0156957300000000 ] - [ -0.0001489100000000, -0.0000149300000000, -0.0140022900000000 ] - [ 0.0001489100000000, -0.0000149300000000, -0.0140022900000000 ] - [ 0.0000873800000000, -0.0001215000000000, -0.0140022900000000 ] - [ 0.0000000000000000, -0.0002201500000000, -0.0140156900000000 ] - [ -0.0000873800000000, -0.0001215000000000, -0.0140022900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0139178300000000 ] - [ -0.0000615300000000, 0.0001364200000000, -0.0140022900000000 ] - [ -0.0000181500000000, -0.0000104800000000, -0.0139161300000000 ] - [ 0.0000181500000000, -0.0000104800000000, -0.0139161300000000 ] - [ 0.0000615300000000, 0.0001364200000000, -0.0140022900000000 ] - [ 0.0000000000000000, 0.0008500500000000, -0.0156957300000000 ] - [ -0.0001906600000000, 0.0001100800000000, -0.0140156900000000 ] - [ 0.0000000000000000, 0.0000209500000000, -0.0139161300000000 ] - [ 0.0001906600000000, 0.0001100800000000, -0.0140156900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0471832300000000 ] - [ -0.0013723400000000, 0.0014419800000000, 0.0121336600000000 ] - [ 0.0000000000000000, 0.0003065200000000, 0.0132998500000000 ] - [ 0.0013723400000000, 0.0014419800000000, 0.0121336600000000 ] - [ -0.0005626300000000, -0.0019094700000000, 0.0121336600000000 ] - [ 0.0005626300000000, -0.0019094700000000, 0.0121336600000000 ] - [ -0.0001809800000000, -0.0001044900000000, 0.0134538500000000 ] - [ 0.0001809800000000, -0.0001044900000000, 0.0134538500000000 ] - [ -0.0002654600000000, -0.0001532600000000, 0.0132998500000000 ] - [ 0.0000000000000000, -0.0002365800000000, 0.0134543200000000 ] - [ 0.0002654600000000, -0.0001532600000000, 0.0132998500000000 ] - [ 0.0000000000000000, 0.0002089800000000, 0.0134538500000000 ] - [ -0.0019349600000000, 0.0004674900000000, 0.0121336600000000 ] - [ -0.0002048900000000, 0.0001182900000000, 0.0134543200000000 ] - [ 0.0002048900000000, 0.0001182900000000, 0.0134543200000000 ] - [ 0.0019349600000000, 0.0004674900000000, 0.0121336600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0162994700000000 ] - [ 0.0005627500000000, -0.0003536400000000, 0.0143417100000000 ] - [ 0.0000000000000000, -0.0000998400000000, 0.0140811700000000 ] - [ -0.0005627500000000, -0.0003536400000000, 0.0143417100000000 ] - [ 0.0000248900000000, 0.0006641800000000, 0.0143417100000000 ] - [ -0.0000248900000000, 0.0006641800000000, 0.0143417100000000 ] - [ 0.0000695000000000, 0.0000401300000000, 0.0140516800000000 ] - [ -0.0000695000000000, 0.0000401300000000, 0.0140516800000000 ] - [ 0.0000864700000000, 0.0000499200000000, 0.0140811700000000 ] - [ 0.0000000000000000, 0.0001308100000000, 0.0140517600000000 ] - [ -0.0000864700000000, 0.0000499200000000, 0.0140811700000000 ] - [ 0.0000000000000000, -0.0000802500000000, 0.0140516800000000 ] - [ 0.0005876400000000, -0.0003105400000000, 0.0143417100000000 ] - [ 0.0001132900000000, -0.0000654100000000, 0.0140517600000000 ] - [ -0.0001132900000000, -0.0000654100000000, 0.0140517600000000 ] - [ -0.0005876400000000, -0.0003105400000000, 0.0143417100000000 ] - [ 0.0014763900000000, -0.0008523900000000, 0.0159390100000000 ] - [ -0.0014763900000000, -0.0008523900000000, 0.0159390100000000 ] - [ -0.0000735300000000, -0.0000318000000000, 0.0140456800000000 ] - [ 0.0000735300000000, -0.0000318000000000, 0.0140456800000000 ] - [ 0.0000643000000000, -0.0000477800000000, 0.0140456800000000 ] - [ 0.0000000000000000, -0.0001639100000000, 0.0140572000000000 ] - [ -0.0000643000000000, -0.0000477800000000, 0.0140456800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139152600000000 ] - [ -0.0000092300000000, 0.0000795800000000, 0.0140456800000000 ] - [ -0.0000178100000000, -0.0000102800000000, 0.0139036600000000 ] - [ 0.0000178100000000, -0.0000102800000000, 0.0139036600000000 ] - [ 0.0000092300000000, 0.0000795800000000, 0.0140456800000000 ] - [ 0.0000000000000000, 0.0017047800000000, 0.0159390100000000 ] - [ -0.0001419500000000, 0.0000819600000000, 0.0140572000000000 ] - [ 0.0000000000000000, 0.0000205700000000, 0.0139036600000000 ] - [ 0.0001419500000000, 0.0000819600000000, 0.0140572000000000 ] - [ -0.0056875600000000, 0.0032837100000000, 0.0159527600000000 ] - [ 0.0056875600000000, 0.0032837100000000, 0.0159527600000000 ] - [ 0.0003754800000000, 0.0003308100000000, 0.0140456300000000 ] - [ -0.0003754800000000, 0.0003308100000000, 0.0140456300000000 ] - [ -0.0004742300000000, 0.0001597800000000, 0.0140456300000000 ] - [ 0.0000000000000000, 0.0004851100000000, 0.0140576700000000 ] - [ 0.0004742300000000, 0.0001597800000000, 0.0140456300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0139151000000000 ] - [ -0.0000987400000000, -0.0004905800000000, 0.0140456300000000 ] - [ 0.0000216000000000, 0.0000124700000000, 0.0139036100000000 ] - [ -0.0000216000000000, 0.0000124700000000, 0.0139036100000000 ] - [ 0.0000987400000000, -0.0004905800000000, 0.0140456300000000 ] - [ 0.0000000000000000, -0.0065674200000000, 0.0159527600000000 ] - [ 0.0004201100000000, -0.0002425500000000, 0.0140576700000000 ] - [ 0.0000000000000000, -0.0000249400000000, 0.0139036100000000 ] - [ -0.0004201100000000, -0.0002425500000000, 0.0140576700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0526934900000000 ] - [ 0.0012697100000000, 0.0001746400000000, -0.0144039800000000 ] - [ 0.0000000000000000, 0.0000016300000000, -0.0140266600000000 ] - [ -0.0012697100000000, 0.0001746400000000, -0.0144039800000000 ] - [ -0.0007861000000000, 0.0010122900000000, -0.0144039800000000 ] - [ 0.0007861000000000, 0.0010122900000000, -0.0144039800000000 ] - [ 0.0001215100000000, 0.0000701600000000, -0.0139917500000000 ] - [ -0.0001215100000000, 0.0000701600000000, -0.0139917500000000 ] - [ -0.0000014200000000, -0.0000008200000000, -0.0140266600000000 ] - [ 0.0000000000000000, 0.0001536200000000, -0.0139864600000000 ] - [ 0.0000014200000000, -0.0000008200000000, -0.0140266600000000 ] - [ 0.0000000000000000, -0.0001403100000000, -0.0139917500000000 ] - [ 0.0004836200000000, -0.0011869200000000, -0.0144039800000000 ] - [ 0.0001330400000000, -0.0000768100000000, -0.0139864600000000 ] - [ -0.0001330400000000, -0.0000768100000000, -0.0139864600000000 ] - [ -0.0004836200000000, -0.0011869200000000, -0.0144039800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0116808600000000 ] - [ -0.0001279400000000, -0.0000419600000000, -0.0133689300000000 ] - [ 0.0000000000000000, 0.0000197300000000, -0.0136527200000000 ] - [ 0.0001279400000000, -0.0000419600000000, -0.0133689300000000 ] - [ 0.0001003100000000, -0.0000898100000000, -0.0133689300000000 ] - [ -0.0001003100000000, -0.0000898100000000, -0.0133689300000000 ] - [ -0.0000230600000000, -0.0000133100000000, -0.0136673600000000 ] - [ 0.0000230600000000, -0.0000133100000000, -0.0136673600000000 ] - [ -0.0000170800000000, -0.0000098600000000, -0.0136527200000000 ] - [ 0.0000000000000000, -0.0000409400000000, -0.0136982100000000 ] - [ 0.0000170800000000, -0.0000098600000000, -0.0136527200000000 ] - [ 0.0000000000000000, 0.0000266300000000, -0.0136673600000000 ] - [ -0.0000276300000000, 0.0001317800000000, -0.0133689300000000 ] - [ -0.0000354500000000, 0.0000204700000000, -0.0136982100000000 ] - [ 0.0000354500000000, 0.0000204700000000, -0.0136982100000000 ] - [ 0.0000276300000000, 0.0001317800000000, -0.0133689300000000 ] - [ -0.0106471300000000, 0.0061471200000000, -0.0193822100000000 ] - [ 0.0106471300000000, 0.0061471200000000, -0.0193822100000000 ] - [ -0.0006378900000000, 0.0000860200000000, -0.0139837100000000 ] - [ 0.0006378900000000, 0.0000860200000000, -0.0139837100000000 ] - [ 0.0002444500000000, -0.0005954400000000, -0.0139837100000000 ] - [ 0.0000000000000000, -0.0006421600000000, -0.0141065900000000 ] - [ -0.0002444500000000, -0.0005954400000000, -0.0139837100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0139141200000000 ] - [ -0.0003934400000000, 0.0005094200000000, -0.0139837100000000 ] - [ -0.0000492100000000, -0.0000284100000000, -0.0139240300000000 ] - [ 0.0000492100000000, -0.0000284100000000, -0.0139240300000000 ] - [ 0.0003934400000000, 0.0005094200000000, -0.0139837100000000 ] - [ 0.0000000000000000, -0.0122942500000000, -0.0193822100000000 ] - [ -0.0005561300000000, 0.0003210800000000, -0.0141065900000000 ] - [ 0.0000000000000000, 0.0000568200000000, -0.0139240300000000 ] - [ 0.0005561300000000, 0.0003210800000000, -0.0141065900000000 ] - [ -0.0007366900000000, 0.0004253300000000, -0.0119764600000000 ] - [ 0.0007366900000000, 0.0004253300000000, -0.0119764600000000 ] - [ 0.0001492000000000, 0.0000146100000000, -0.0136774800000000 ] - [ -0.0001492000000000, 0.0000146100000000, -0.0136774800000000 ] - [ -0.0000872600000000, 0.0001219000000000, -0.0136774800000000 ] - [ 0.0000000000000000, 0.0002199200000000, -0.0136634900000000 ] - [ 0.0000872600000000, 0.0001219000000000, -0.0136774800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0137609500000000 ] - [ 0.0000619400000000, -0.0001365200000000, -0.0136774800000000 ] - [ 0.0000179200000000, 0.0000103400000000, -0.0137626700000000 ] - [ -0.0000179200000000, 0.0000103400000000, -0.0137626700000000 ] - [ -0.0000619400000000, -0.0001365200000000, -0.0136774800000000 ] - [ 0.0000000000000000, -0.0008506600000000, -0.0119764600000000 ] - [ 0.0001904600000000, -0.0001099600000000, -0.0136634900000000 ] - [ 0.0000000000000000, -0.0000206900000000, -0.0137626700000000 ] - [ -0.0001904600000000, -0.0001099600000000, -0.0136634900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0724018900000000 ] - [ 0.0013672300000000, -0.0014437600000000, 0.0155418200000000 ] - [ 0.0000000000000000, -0.0003062300000000, 0.0143803900000000 ] - [ -0.0013672300000000, -0.0014437600000000, 0.0155418200000000 ] - [ 0.0005667200000000, 0.0019059400000000, 0.0155418200000000 ] - [ -0.0005667200000000, 0.0019059400000000, 0.0155418200000000 ] - [ 0.0001807100000000, 0.0001043300000000, 0.0142257700000000 ] - [ -0.0001807100000000, 0.0001043300000000, 0.0142257700000000 ] - [ 0.0002652100000000, 0.0001531200000000, 0.0143803900000000 ] - [ 0.0000000000000000, 0.0002361700000000, 0.0142256700000000 ] - [ -0.0002652100000000, 0.0001531200000000, 0.0143803900000000 ] - [ 0.0000000000000000, -0.0002086700000000, 0.0142257700000000 ] - [ 0.0019339500000000, -0.0004621800000000, 0.0155418200000000 ] - [ 0.0002045300000000, -0.0001180800000000, 0.0142256700000000 ] - [ -0.0002045300000000, -0.0001180800000000, 0.0142256700000000 ] - [ -0.0019339500000000, -0.0004621800000000, 0.0155418200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113638400000000 ] - [ -0.0005633200000000, 0.0003543500000000, 0.0133392300000000 ] - [ 0.0000000000000000, 0.0000995800000000, 0.0135997500000000 ] - [ 0.0005633200000000, 0.0003543500000000, 0.0133392300000000 ] - [ -0.0000252100000000, -0.0006650200000000, 0.0133392300000000 ] - [ 0.0000252100000000, -0.0006650200000000, 0.0133392300000000 ] - [ -0.0000699100000000, -0.0000403700000000, 0.0136296000000000 ] - [ 0.0000699100000000, -0.0000403700000000, 0.0136296000000000 ] - [ -0.0000862400000000, -0.0000497900000000, 0.0135997500000000 ] - [ 0.0000000000000000, -0.0001305900000000, 0.0136295600000000 ] - [ 0.0000862400000000, -0.0000497900000000, 0.0135997500000000 ] - [ 0.0000000000000000, 0.0000807300000000, 0.0136296000000000 ] - [ -0.0005885300000000, 0.0003106700000000, 0.0133392300000000 ] - [ -0.0001131000000000, 0.0000653000000000, 0.0136295600000000 ] - [ 0.0001131000000000, 0.0000653000000000, 0.0136295600000000 ] - [ 0.0005885300000000, 0.0003106700000000, 0.0133392300000000 ] - [ -0.0015025300000000, 0.0008674800000000, 0.0117373300000000 ] - [ 0.0015025300000000, 0.0008674800000000, 0.0117373300000000 ] - [ 0.0000730300000000, 0.0000323900000000, 0.0136361400000000 ] - [ -0.0000730300000000, 0.0000323900000000, 0.0136361400000000 ] - [ -0.0000645600000000, 0.0000470500000000, 0.0136361400000000 ] - [ 0.0000000000000000, 0.0001648200000000, 0.0136244100000000 ] - [ 0.0000645600000000, 0.0000470500000000, 0.0136361400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137661800000000 ] - [ 0.0000084700000000, -0.0000794400000000, 0.0136361400000000 ] - [ 0.0000181200000000, 0.0000104600000000, 0.0137774700000000 ] - [ -0.0000181200000000, 0.0000104600000000, 0.0137774700000000 ] - [ -0.0000084700000000, -0.0000794400000000, 0.0136361400000000 ] - [ 0.0000000000000000, -0.0017349700000000, 0.0117373300000000 ] - [ 0.0001427400000000, -0.0000824100000000, 0.0136244100000000 ] - [ 0.0000000000000000, -0.0000209200000000, 0.0137774700000000 ] - [ -0.0001427400000000, -0.0000824100000000, 0.0136244100000000 ] - [ 0.0056788200000000, -0.0032786700000000, 0.0117514900000000 ] - [ -0.0056788200000000, -0.0032786700000000, 0.0117514900000000 ] - [ -0.0003739100000000, -0.0003299000000000, 0.0136362200000000 ] - [ 0.0003739100000000, -0.0003299000000000, 0.0136362200000000 ] - [ 0.0004726600000000, -0.0001588600000000, 0.0136362200000000 ] - [ 0.0000000000000000, -0.0004836900000000, 0.0136246600000000 ] - [ -0.0004726600000000, -0.0001588600000000, 0.0136362200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0137661900000000 ] - [ 0.0000987500000000, 0.0004887700000000, 0.0136362200000000 ] - [ -0.0000215200000000, -0.0000124200000000, 0.0137776700000000 ] - [ 0.0000215200000000, -0.0000124200000000, 0.0137776700000000 ] - [ -0.0000987500000000, 0.0004887700000000, 0.0136362200000000 ] - [ 0.0000000000000000, 0.0065573400000000, 0.0117514900000000 ] - [ -0.0004188800000000, 0.0002418400000000, 0.0136246600000000 ] - [ 0.0000000000000000, 0.0000248500000000, 0.0137776700000000 ] - [ 0.0004188800000000, 0.0002418400000000, 0.0136246600000000 ]