# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6fb3927-dc9e-4a28-830b-e05b8eef9d1c/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 Ag2GePbS4 / Ama2 (40) / materials id 861942](https://mdr.nims.go.jp/datasets/42b9925b-4e99-41f3-9eca-b1693db13f4d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.062240160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.077976960000000, 3.345582990000000 ] # b - [ 0.000000000000000, -5.077976960000000, 3.345582990000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.899115400000000, 0.366461740000000, 0.589220200000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.600884600000000, 0.366461740000000, 0.589220200000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.399115400000000, 0.589220200000000, 0.366461740000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.100884600000000, 0.589220200000000, 0.366461740000000 ] mass: 107.868200 - symbol: Ge # 5 coordinates: [ 0.750000000000000, 0.728895320000000, 0.312151000000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.250000000000000, 0.312151000000000, 0.728895320000000 ] mass: 72.640000 - symbol: Pb # 7 coordinates: [ 0.000000000000000, 0.004975570000000, 0.004975570000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.500000000000000, 0.004975570000000, 0.004975570000000 ] mass: 207.200000 - symbol: S # 9 coordinates: [ 0.932641300000000, 0.912884530000000, 0.504807090000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.750000000000000, 0.737995840000000, 0.950749900000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.750000000000000, 0.345298060000000, 0.258402620000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.567358700000000, 0.912884530000000, 0.504807090000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.432641300000000, 0.504807090000000, 0.912884530000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.250000000000000, 0.950749900000000, 0.737995840000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.250000000000000, 0.258402620000000, 0.345298060000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.067358700000000, 0.504807090000000, 0.912884530000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.099381448275828, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.098464408944463, 0.149450783763101 ] # b* - [ 0.000000000000000, -0.098464408944463, 0.149450783763101 ] # c*unit_cell: lattice: - [ 10.062240160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.155953920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.691165980000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.899115400000000, 0.888620770000000, 0.477840970000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.600884600000000, 0.888620770000000, 0.477840970000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.399115400000000, 0.111379230000000, 0.477840970000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.100884600000000, 0.111379230000000, 0.477840970000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.899115400000000, 0.388620770000000, 0.977840970000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.600884600000000, 0.388620770000000, 0.977840970000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 7 coordinates: [ 0.399115400000000, 0.611379230000000, 0.977840970000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 8 coordinates: [ 0.100884600000000, 0.611379230000000, 0.977840970000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ge # 9 coordinates: [ 0.750000000000000, 0.208372160000000, 0.520523160000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.250000000000000, 0.791627840000000, 0.520523160000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.750000000000000, 0.708372160000000, 0.020523160000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 12 coordinates: [ 0.250000000000000, 0.291627840000000, 0.020523160000000 ] mass: 72.640000 reduced_to: 10 - symbol: Pb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.004975570000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.004975570000000 ] mass: 207.200000 reduced_to: 14 - symbol: Pb # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.504975570000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.504975570000000 ] mass: 207.200000 reduced_to: 14 - symbol: S # 17 coordinates: [ 0.932641300000000, 0.204038720000000, 0.708845810000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.750000000000000, 0.893622970000000, 0.844372870000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.750000000000000, 0.043447720000000, 0.301850340000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.567358700000000, 0.204038720000000, 0.708845810000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.432641300000000, 0.795961280000000, 0.708845810000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.250000000000000, 0.106377030000000, 0.844372870000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.250000000000000, 0.956552280000000, 0.301850340000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.067358700000000, 0.795961280000000, 0.708845810000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.932641300000000, 0.704038720000000, 0.208845810000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.750000000000000, 0.393622970000000, 0.344372870000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.750000000000000, 0.543447720000000, 0.801850340000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.567358700000000, 0.704038720000000, 0.208845810000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 29 coordinates: [ 0.432641300000000, 0.295961280000000, 0.208845810000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 30 coordinates: [ 0.250000000000000, 0.606377030000000, 0.344372870000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 31 coordinates: [ 0.250000000000000, 0.456552280000000, 0.801850340000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 32 coordinates: [ 0.067358700000000, 0.295961280000000, 0.208845810000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 20.124480320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.155953920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.382331960000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.449557700000000, 0.888620770000000, 0.238920485000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.949557700000000, 0.888620770000000, 0.238920485000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.449557700000000, 0.888620770000000, 0.738920485000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.949557700000000, 0.888620770000000, 0.738920485000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.300442300000000, 0.888620770000000, 0.238920485000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.800442300000000, 0.888620770000000, 0.238920485000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.300442300000000, 0.888620770000000, 0.738920485000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.800442300000000, 0.888620770000000, 0.738920485000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 9 coordinates: [ 0.199557700000000, 0.111379230000000, 0.238920485000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.699557700000000, 0.111379230000000, 0.238920485000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 11 coordinates: [ 0.199557700000000, 0.111379230000000, 0.738920485000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 12 coordinates: [ 0.699557700000000, 0.111379230000000, 0.738920485000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 13 coordinates: [ 0.050442300000000, 0.111379230000000, 0.238920485000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.550442300000000, 0.111379230000000, 0.238920485000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.050442300000000, 0.111379230000000, 0.738920485000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.550442300000000, 0.111379230000000, 0.738920485000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.449557700000000, 0.388620770000000, 0.488920485000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 18 coordinates: [ 0.949557700000000, 0.388620770000000, 0.488920485000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 19 coordinates: [ 0.449557700000000, 0.388620770000000, 0.988920485000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 20 coordinates: [ 0.949557700000000, 0.388620770000000, 0.988920485000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 21 coordinates: [ 0.300442300000000, 0.388620770000000, 0.488920485000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 22 coordinates: [ 0.800442300000000, 0.388620770000000, 0.488920485000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 23 coordinates: [ 0.300442300000000, 0.388620770000000, 0.988920485000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 24 coordinates: [ 0.800442300000000, 0.388620770000000, 0.988920485000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 25 coordinates: [ 0.199557700000000, 0.611379230000000, 0.488920485000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 26 coordinates: [ 0.699557700000000, 0.611379230000000, 0.488920485000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 27 coordinates: [ 0.199557700000000, 0.611379230000000, 0.988920485000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 28 coordinates: [ 0.699557700000000, 0.611379230000000, 0.988920485000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 29 coordinates: [ 0.050442300000000, 0.611379230000000, 0.488920485000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 30 coordinates: [ 0.550442300000000, 0.611379230000000, 0.488920485000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 31 coordinates: [ 0.050442300000000, 0.611379230000000, 0.988920485000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 32 coordinates: [ 0.550442300000000, 0.611379230000000, 0.988920485000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ge # 33 coordinates: [ 0.375000000000000, 0.208372160000000, 0.260261580000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.875000000000000, 0.208372160000000, 0.260261580000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.375000000000000, 0.208372160000000, 0.760261580000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.875000000000000, 0.208372160000000, 0.760261580000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.125000000000000, 0.791627840000000, 0.260261580000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 38 coordinates: [ 0.625000000000000, 0.791627840000000, 0.260261580000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 39 coordinates: [ 0.125000000000000, 0.791627840000000, 0.760261580000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 40 coordinates: [ 0.625000000000000, 0.791627840000000, 0.760261580000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 41 coordinates: [ 0.375000000000000, 0.708372160000000, 0.010261580000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 42 coordinates: [ 0.875000000000000, 0.708372160000000, 0.010261580000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 43 coordinates: [ 0.375000000000000, 0.708372160000000, 0.510261580000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 44 coordinates: [ 0.875000000000000, 0.708372160000000, 0.510261580000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 45 coordinates: [ 0.125000000000000, 0.291627840000000, 0.010261580000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 46 coordinates: [ 0.625000000000000, 0.291627840000000, 0.010261580000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 47 coordinates: [ 0.125000000000000, 0.291627840000000, 0.510261580000000 ] mass: 72.640000 reduced_to: 37 - symbol: Ge # 48 coordinates: [ 0.625000000000000, 0.291627840000000, 0.510261580000000 ] mass: 72.640000 reduced_to: 37 - symbol: Pb # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.002487785000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 50 coordinates: [ 0.500000000000000, 0.000000000000000, 0.002487785000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 51 coordinates: [ 0.000000000000000, 0.000000000000000, 0.502487785000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 52 coordinates: [ 0.500000000000000, 0.000000000000000, 0.502487785000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.002487785000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.002487785000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 55 coordinates: [ 0.250000000000000, 0.000000000000000, 0.502487785000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 56 coordinates: [ 0.750000000000000, 0.000000000000000, 0.502487785000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.252487785000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.252487785000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.752487785000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.752487785000000 ] mass: 207.200000 reduced_to: 49 - symbol: Pb # 61 coordinates: [ 0.250000000000000, 0.500000000000000, 0.252487785000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 62 coordinates: [ 0.750000000000000, 0.500000000000000, 0.252487785000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.752487785000000 ] mass: 207.200000 reduced_to: 53 - symbol: Pb # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.752487785000000 ] mass: 207.200000 reduced_to: 53 - symbol: S # 65 coordinates: [ 0.466320650000000, 0.204038720000000, 0.354422905000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.966320650000000, 0.204038720000000, 0.354422905000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.466320650000000, 0.204038720000000, 0.854422905000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.966320650000000, 0.204038720000000, 0.854422905000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.375000000000000, 0.893622970000000, 0.422186435000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.875000000000000, 0.893622970000000, 0.422186435000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.375000000000000, 0.893622970000000, 0.922186435000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.875000000000000, 0.893622970000000, 0.922186435000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.375000000000000, 0.043447720000000, 0.150925170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.875000000000000, 0.043447720000000, 0.150925170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.375000000000000, 0.043447720000000, 0.650925170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.875000000000000, 0.043447720000000, 0.650925170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.283679350000000, 0.204038720000000, 0.354422905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.783679350000000, 0.204038720000000, 0.354422905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.283679350000000, 0.204038720000000, 0.854422905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.783679350000000, 0.204038720000000, 0.854422905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 81 coordinates: [ 0.216320650000000, 0.795961280000000, 0.354422905000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.716320650000000, 0.795961280000000, 0.354422905000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.216320650000000, 0.795961280000000, 0.854422905000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 84 coordinates: [ 0.716320650000000, 0.795961280000000, 0.854422905000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 85 coordinates: [ 0.125000000000000, 0.106377030000000, 0.422186435000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.625000000000000, 0.106377030000000, 0.422186435000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.125000000000000, 0.106377030000000, 0.922186435000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.625000000000000, 0.106377030000000, 0.922186435000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.125000000000000, 0.956552280000000, 0.150925170000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.625000000000000, 0.956552280000000, 0.150925170000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.125000000000000, 0.956552280000000, 0.650925170000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 92 coordinates: [ 0.625000000000000, 0.956552280000000, 0.650925170000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 93 coordinates: [ 0.033679350000000, 0.795961280000000, 0.354422905000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.533679350000000, 0.795961280000000, 0.354422905000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.033679350000000, 0.795961280000000, 0.854422905000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.533679350000000, 0.795961280000000, 0.854422905000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.466320650000000, 0.704038720000000, 0.104422905000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.966320650000000, 0.704038720000000, 0.104422905000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.466320650000000, 0.704038720000000, 0.604422905000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.966320650000000, 0.704038720000000, 0.604422905000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.375000000000000, 0.393622970000000, 0.172186435000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.875000000000000, 0.393622970000000, 0.172186435000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.375000000000000, 0.393622970000000, 0.672186435000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 104 coordinates: [ 0.875000000000000, 0.393622970000000, 0.672186435000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 105 coordinates: [ 0.375000000000000, 0.543447720000000, 0.400925170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.875000000000000, 0.543447720000000, 0.400925170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.375000000000000, 0.543447720000000, 0.900925170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.875000000000000, 0.543447720000000, 0.900925170000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.283679350000000, 0.704038720000000, 0.104422905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.783679350000000, 0.704038720000000, 0.104422905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.283679350000000, 0.704038720000000, 0.604422905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 112 coordinates: [ 0.783679350000000, 0.704038720000000, 0.604422905000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 113 coordinates: [ 0.216320650000000, 0.295961280000000, 0.104422905000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 114 coordinates: [ 0.716320650000000, 0.295961280000000, 0.104422905000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 115 coordinates: [ 0.216320650000000, 0.295961280000000, 0.604422905000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 116 coordinates: [ 0.716320650000000, 0.295961280000000, 0.604422905000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 117 coordinates: [ 0.125000000000000, 0.606377030000000, 0.172186435000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 118 coordinates: [ 0.625000000000000, 0.606377030000000, 0.172186435000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 119 coordinates: [ 0.125000000000000, 0.606377030000000, 0.672186435000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 120 coordinates: [ 0.625000000000000, 0.606377030000000, 0.672186435000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 121 coordinates: [ 0.125000000000000, 0.456552280000000, 0.400925170000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 122 coordinates: [ 0.625000000000000, 0.456552280000000, 0.400925170000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 123 coordinates: [ 0.125000000000000, 0.456552280000000, 0.900925170000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 124 coordinates: [ 0.625000000000000, 0.456552280000000, 0.900925170000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 125 coordinates: [ 0.033679350000000, 0.295961280000000, 0.104422905000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 126 coordinates: [ 0.533679350000000, 0.295961280000000, 0.104422905000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 127 coordinates: [ 0.033679350000000, 0.295961280000000, 0.604422905000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 128 coordinates: [ 0.533679350000000, 0.295961280000000, 0.604422905000000 ] mass: 32.065000 reduced_to: 93displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0401540100000000, 0.0213832000000000, -0.0274223000000000 ] - [ 0.0018632700000000, -0.0020461600000000, -0.0045852000000000 ] - [ 0.0016694300000000, -0.0018945700000000, -0.0045528800000000 ] - [ 0.0018326300000000, -0.0020449700000000, -0.0045923300000000 ] - [ 0.0062501900000000, -0.0005857700000000, -0.0045197000000000 ] - [ -0.0017056400000000, -0.0020123500000000, -0.0046071600000000 ] - [ -0.0018028500000000, -0.0020972500000000, -0.0046365300000000 ] - [ -0.0017461700000000, -0.0020011700000000, -0.0045795700000000 ] - [ 0.0019067900000000, 0.0019892000000000, -0.0045539900000000 ] - [ 0.0019078100000000, 0.0021370000000000, -0.0046146500000000 ] - [ 0.0018071800000000, 0.0020627700000000, -0.0046020800000000 ] - [ 0.0018074100000000, 0.0020003900000000, -0.0045635200000000 ] - [ -0.0017000800000000, 0.0019755200000000, -0.0045701300000000 ] - [ -0.0005844100000000, 0.0042442400000000, -0.0046516600000000 ] - [ -0.0017410000000000, 0.0019975700000000, -0.0045890300000000 ] - [ -0.0018015400000000, 0.0020076600000000, -0.0045703700000000 ] - [ 0.0016507600000000, -0.0020415600000000, -0.0046164600000000 ] - [ 0.0018481200000000, -0.0020586100000000, -0.0045893000000000 ] - [ 0.0016493800000000, -0.0020701900000000, -0.0046259600000000 ] - [ 0.0018480700000000, -0.0020434900000000, -0.0045851700000000 ] - [ -0.0018336600000000, -0.0020750500000000, -0.0046368200000000 ] - [ -0.0017250300000000, -0.0020010800000000, -0.0045709200000000 ] - [ -0.0018338500000000, -0.0020825700000000, -0.0045624500000000 ] - [ -0.0017245800000000, -0.0020214100000000, -0.0046004800000000 ] - [ 0.0018496900000000, 0.0021557600000000, -0.0046544400000000 ] - [ 0.0018392100000000, 0.0020739900000000, -0.0045139400000000 ] - [ 0.0018394300000000, 0.0020210700000000, -0.0045789500000000 ] - [ 0.0018500200000000, 0.0020169600000000, -0.0046692000000000 ] - [ -0.0017398900000000, 0.0020223300000000, -0.0046007100000000 ] - [ -0.0020091700000000, 0.0006832500000000, -0.0033073700000000 ] - [ -0.0017399400000000, 0.0020142700000000, -0.0045687900000000 ] - [ -0.0020096300000000, 0.0019901800000000, -0.0047021000000000 ] - [ -0.0001024400000000, -0.0051310500000000, -0.0000877400000000 ] - [ 0.0002294000000000, -0.0027295200000000, 0.0010389800000000 ] - [ -0.0002002300000000, -0.0029411300000000, 0.0010004300000000 ] - [ 0.0001558300000000, -0.0027427400000000, 0.0010321600000000 ] - [ 0.0004443300000000, 0.0028206700000000, 0.0012070200000000 ] - [ 0.0041490300000000, 0.0012607300000000, 0.0006345100000000 ] - [ 0.0001119200000000, 0.0028183600000000, 0.0009253600000000 ] - [ -0.0000685900000000, 0.0027885100000000, 0.0010479900000000 ] - [ -0.0009774200000000, -0.0021429100000000, 0.0011483100000000 ] - [ 0.0002369700000000, -0.0027333500000000, 0.0009842300000000 ] - [ -0.0008151600000000, -0.0004031700000000, -0.0003307000000000 ] - [ 0.0001766200000000, -0.0027286300000000, 0.0010228500000000 ] - [ 0.0001497700000000, 0.0027646100000000, 0.0010272100000000 ] - [ 0.0000576100000000, 0.0028432000000000, 0.0009422600000000 ] - [ 0.0001556400000000, 0.0026227900000000, 0.0009071200000000 ] - [ -0.0001661300000000, 0.0025498100000000, 0.0014650700000000 ] - [ 0.0002943600000000, -0.0000058200000000, 0.0095526100000000 ] - [ -0.0008298800000000, 0.0005703900000000, 0.0085161000000000 ] - [ 0.0003495100000000, 0.0000452600000000, 0.0094576700000000 ] - [ -0.0017153100000000, 0.0004839100000000, 0.0103051500000000 ] - [ 0.0004220500000000, 0.0000703600000000, 0.0100453900000000 ] - [ 0.0002637500000000, 0.0000052400000000, 0.0093764900000000 ] - [ 0.0012924200000000, -0.0004788600000000, 0.0090975500000000 ] - [ 0.0003085400000000, -0.0000046000000000, 0.0096083800000000 ] - [ 0.0002971300000000, 0.0000419400000000, 0.0095060000000000 ] - [ -0.0007824700000000, -0.0012892400000000, 0.0093898800000000 ] - [ 0.0002465700000000, 0.0000129900000000, 0.0095016100000000 ] - [ -0.0002897000000000, -0.0000617400000000, 0.0096925900000000 ] - [ 0.0000296400000000, 0.0000983900000000, 0.0095390400000000 ] - [ 0.0004631600000000, -0.0000942900000000, 0.0094638900000000 ] - [ -0.0000723300000000, 0.0000939600000000, 0.0093362200000000 ] - [ 0.0001666200000000, 0.0000202200000000, 0.0095516300000000 ] - [ 0.0070173700000000, 0.0186100100000000, 0.0018365700000000 ] - [ 0.0068124900000000, 0.0178439400000000, 0.0013070800000000 ] - [ 0.0071536300000000, 0.0178871500000000, 0.0014771900000000 ] - [ 0.0068411700000000, 0.0178541500000000, 0.0013164000000000 ] - [ -0.0007864500000000, -0.0013045600000000, -0.0023459700000000 ] - [ -0.0002433700000000, -0.0007673800000000, -0.0015869300000000 ] - [ 0.0003763800000000, -0.0008512500000000, -0.0017888100000000 ] - [ -0.0002033800000000, -0.0007719600000000, -0.0015319000000000 ] - [ 0.0133586200000000, -0.0158569800000000, 0.0106151800000000 ] - [ -0.0001333000000000, 0.0011340000000000, -0.0025626600000000 ] - [ 0.0002833100000000, 0.0013394400000000, -0.0026123200000000 ] - [ -0.0001203900000000, 0.0011225900000000, -0.0025721100000000 ] - [ -0.0068822100000000, 0.0182036200000000, 0.0014522300000000 ] - [ -0.0070886700000000, 0.0178267500000000, 0.0014510600000000 ] - [ -0.0068715900000000, 0.0178938600000000, 0.0013536700000000 ] - [ -0.0070506900000000, 0.0178347300000000, 0.0014144200000000 ] - [ 0.0068405500000000, -0.0178418900000000, 0.0011026200000000 ] - [ 0.0067973200000000, -0.0178454900000000, 0.0014946100000000 ] - [ 0.0069076100000000, -0.0178931700000000, 0.0013398300000000 ] - [ 0.0069318600000000, -0.0178622700000000, 0.0013467500000000 ] - [ -0.0004709500000000, 0.0008791100000000, -0.0015937900000000 ] - [ 0.0001814800000000, 0.0008982100000000, -0.0018041200000000 ] - [ -0.0001271100000000, 0.0007843600000000, -0.0015506100000000 ] - [ 0.0000559500000000, 0.0007191600000000, -0.0013922400000000 ] - [ -0.0002600400000000, -0.0011396000000000, -0.0026536100000000 ] - [ 0.0008541100000000, -0.0011338400000000, -0.0028250100000000 ] - [ -0.0001552400000000, -0.0011833200000000, -0.0024824300000000 ] - [ 0.0000935400000000, -0.0011117400000000, -0.0025290500000000 ] - [ -0.0071836900000000, -0.0178303600000000, 0.0014352300000000 ] - [ 0.0094614800000000, -0.0253192200000000, 0.0163316800000000 ] - [ -0.0070553600000000, -0.0178327700000000, 0.0014575800000000 ] - [ -0.0069511600000000, -0.0177637300000000, 0.0011888500000000 ] - [ 0.0072491500000000, 0.0160830700000000, -0.0016581000000000 ] - [ 0.0068246600000000, 0.0178486400000000, 0.0013362300000000 ] - [ 0.0077601700000000, 0.0177704000000000, 0.0011133600000000 ] - [ 0.0068499400000000, 0.0178413100000000, 0.0013387100000000 ] - [ 0.0004131200000000, -0.0002568000000000, -0.0014612400000000 ] - [ -0.0002380100000000, -0.0007380300000000, -0.0015482700000000 ] - [ 0.0001516000000000, -0.0007081600000000, -0.0015401100000000 ] - [ -0.0001785200000000, -0.0007645500000000, -0.0015671900000000 ] - [ 0.0002524400000000, 0.0008209700000000, -0.0025974600000000 ] - [ -0.0001403800000000, 0.0011214500000000, -0.0025756300000000 ] - [ 0.0002112400000000, 0.0009298700000000, -0.0026385000000000 ] - [ -0.0001180200000000, 0.0011325900000000, -0.0025534400000000 ] - [ -0.0064551300000000, 0.0181256900000000, 0.0016220100000000 ] - [ -0.0071117100000000, 0.0177871500000000, 0.0014974800000000 ] - [ -0.0069881300000000, 0.0173884200000000, 0.0017960100000000 ] - [ -0.0070627200000000, 0.0178298200000000, 0.0013954300000000 ] - [ 0.0068949200000000, -0.0178404000000000, 0.0013721700000000 ] - [ 0.0068942700000000, -0.0178687500000000, 0.0014620700000000 ] - [ 0.0068819800000000, -0.0177191600000000, 0.0014913000000000 ] - [ 0.0068531000000000, -0.0178574300000000, 0.0011790400000000 ] - [ -0.0001804500000000, 0.0006724100000000, -0.0016162400000000 ] - [ -0.0005131800000000, 0.0011638400000000, -0.0013973600000000 ] - [ -0.0001062200000000, 0.0007493700000000, -0.0015121200000000 ] - [ 0.0001617200000000, 0.0007800200000000, -0.0015421700000000 ] - [ -0.0000927900000000, -0.0011352500000000, -0.0025390600000000 ] - [ -0.0002490100000000, -0.0005013900000000, -0.0029256400000000 ] - [ -0.0000904800000000, -0.0011292200000000, -0.0026027000000000 ] - [ 0.0000273800000000, -0.0010485500000000, -0.0024188800000000 ] - [ -0.0070646400000000, -0.0177990400000000, 0.0014132700000000 ] - [ -0.0067811600000000, -0.0176734200000000, 0.0016433200000000 ] - [ -0.0070613300000000, -0.0177985200000000, 0.0014700300000000 ] - [ -0.0069262400000000, -0.0178513500000000, 0.0011632400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0437406000000000, -0.0257610000000000, 0.0179694100000000 ] - [ 0.0017118400000000, -0.0020062100000000, -0.0045894000000000 ] - [ 0.0019047100000000, -0.0021587800000000, -0.0046228000000000 ] - [ 0.0017422700000000, -0.0020070000000000, -0.0045827800000000 ] - [ -0.0102532500000000, -0.0034817200000000, -0.0046320800000000 ] - [ -0.0018693400000000, -0.0020409900000000, -0.0045539700000000 ] - [ -0.0017730000000000, -0.0019553300000000, -0.0045270600000000 ] - [ -0.0018292000000000, -0.0020518300000000, -0.0045844200000000 ] - [ 0.0016692700000000, 0.0020637500000000, -0.0046223500000000 ] - [ 0.0016704800000000, 0.0019161200000000, -0.0045595700000000 ] - [ 0.0017681700000000, 0.0019891200000000, -0.0045725800000000 ] - [ 0.0017684600000000, 0.0020514700000000, -0.0046123300000000 ] - [ -0.0018760200000000, 0.0020772400000000, -0.0045938200000000 ] - [ -0.0028994800000000, -0.0000541500000000, -0.0045006600000000 ] - [ -0.0018345400000000, 0.0020549900000000, -0.0045748500000000 ] - [ -0.0017738000000000, 0.0020455200000000, -0.0045943400000000 ] - [ 0.0019247800000000, -0.0020080600000000, -0.0045550600000000 ] - [ 0.0017266600000000, -0.0019931400000000, -0.0045854600000000 ] - [ 0.0019234600000000, -0.0019843300000000, -0.0045480000000000 ] - [ 0.0017267400000000, -0.0020084400000000, -0.0045897000000000 ] - [ -0.0017415300000000, -0.0019776900000000, -0.0045276900000000 ] - [ -0.0018505700000000, -0.0020515600000000, -0.0045928300000000 ] - [ -0.0017415800000000, -0.0019713600000000, -0.0045996400000000 ] - [ -0.0018504100000000, -0.0020311000000000, -0.0045628400000000 ] - [ 0.0017257800000000, 0.0018960400000000, -0.0045200300000000 ] - [ 0.0017370000000000, 0.0019782300000000, -0.0046625900000000 ] - [ 0.0017370600000000, 0.0020307700000000, -0.0045946800000000 ] - [ 0.0017256900000000, 0.0020352200000000, -0.0045048100000000 ] - [ -0.0018358500000000, 0.0020304200000000, -0.0045632200000000 ] - [ -0.0015634500000000, 0.0033776300000000, -0.0058611500000000 ] - [ -0.0018357900000000, 0.0020385100000000, -0.0045949800000000 ] - [ -0.0015638800000000, 0.0020646600000000, -0.0044622300000000 ] - [ 0.0000969800000000, -0.0003694300000000, 0.0020933600000000 ] - [ -0.0002269400000000, -0.0027557700000000, 0.0009914400000000 ] - [ 0.0001982000000000, -0.0025430500000000, 0.0010333600000000 ] - [ -0.0001521100000000, -0.0027445400000000, 0.0009978800000000 ] - [ -0.0004432200000000, 0.0026618700000000, 0.0008267100000000 ] - [ -0.0041323100000000, 0.0041708800000000, 0.0014631700000000 ] - [ -0.0001077700000000, 0.0026634000000000, 0.0011094200000000 ] - [ 0.0000744900000000, 0.0026936500000000, 0.0009847100000000 ] - [ 0.0009750500000000, -0.0033322900000000, 0.0008762200000000 ] - [ -0.0002337600000000, -0.0027509100000000, 0.0010486500000000 ] - [ 0.0008271800000000, -0.0050855400000000, 0.0023708900000000 ] - [ -0.0001740000000000, -0.0027566900000000, 0.0010082900000000 ] - [ -0.0001454100000000, 0.0027165400000000, 0.0010043000000000 ] - [ -0.0000531000000000, 0.0026410100000000, 0.0010934700000000 ] - [ -0.0001531400000000, 0.0028595500000000, 0.0011269200000000 ] - [ 0.0001702400000000, 0.0029359800000000, 0.0005659000000000 ] - [ -0.0002937700000000, 0.0000066000000000, 0.0094594900000000 ] - [ 0.0008110300000000, -0.0005573500000000, 0.0104686500000000 ] - [ -0.0003504600000000, -0.0000452600000000, 0.0095552400000000 ] - [ 0.0017254500000000, -0.0004982200000000, 0.0087007600000000 ] - [ -0.0004089800000000, -0.0000624000000000, 0.0089778400000000 ] - [ -0.0002607400000000, -0.0000052100000000, 0.0096359800000000 ] - [ -0.0012984700000000, 0.0004807800000000, 0.0099170000000000 ] - [ -0.0003099200000000, 0.0000022000000000, 0.0094009600000000 ] - [ -0.0002967300000000, -0.0000414100000000, 0.0095064600000000 ] - [ 0.0007846200000000, 0.0012991100000000, 0.0096300200000000 ] - [ -0.0002457700000000, -0.0000122200000000, 0.0095108500000000 ] - [ 0.0002914400000000, 0.0000646600000000, 0.0093159700000000 ] - [ -0.0000301500000000, -0.0000988900000000, 0.0094715100000000 ] - [ -0.0004652300000000, 0.0000971400000000, 0.0095506300000000 ] - [ 0.0000705300000000, -0.0000926600000000, 0.0096756200000000 ] - [ -0.0001670600000000, -0.0000191000000000, 0.0094591800000000 ] - [ 0.0069141000000000, 0.0170479500000000, 0.0009267100000000 ] - [ 0.0071104100000000, 0.0178215800000000, 0.0014630700000000 ] - [ 0.0067738500000000, 0.0177737700000000, 0.0012954200000000 ] - [ 0.0070818900000000, 0.0178117200000000, 0.0014538500000000 ] - [ 0.0007846500000000, -0.0002387100000000, -0.0007130800000000 ] - [ 0.0002465900000000, -0.0007634900000000, -0.0015235900000000 ] - [ -0.0003738700000000, -0.0006791400000000, -0.0013236100000000 ] - [ 0.0002031300000000, -0.0007598000000000, -0.0015791900000000 ] - [ -0.0136118600000000, 0.0186444300000000, -0.0161848500000000 ] - [ 0.0001317300000000, 0.0011177500000000, -0.0025734000000000 ] - [ -0.0002838300000000, 0.0009116000000000, -0.0025252300000000 ] - [ 0.0001200800000000, 0.0011298200000000, -0.0025638300000000 ] - [ -0.0070432100000000, 0.0174587700000000, 0.0013211700000000 ] - [ -0.0068342200000000, 0.0178387700000000, 0.0013196200000000 ] - [ -0.0070512900000000, 0.0177713500000000, 0.0014148400000000 ] - [ -0.0068740900000000, 0.0178308000000000, 0.0013564700000000 ] - [ 0.0070829400000000, -0.0178205600000000, 0.0016687900000000 ] - [ 0.0071481800000000, -0.0178135100000000, 0.0012722900000000 ] - [ 0.0070151000000000, -0.0177740000000000, 0.0014272100000000 ] - [ 0.0069910200000000, -0.0178022500000000, 0.0014239800000000 ] - [ 0.0004734100000000, 0.0006536500000000, -0.0015161800000000 ] - [ -0.0001813700000000, 0.0006331200000000, -0.0013053800000000 ] - [ 0.0001245600000000, 0.0007497100000000, -0.0015615200000000 ] - [ -0.0000615200000000, 0.0008115400000000, -0.0017168400000000 ] - [ 0.0002617100000000, -0.0011122600000000, -0.0024814400000000 ] - [ -0.0008393900000000, -0.0010973300000000, -0.0023276000000000 ] - [ 0.0001540900000000, -0.0010676800000000, -0.0026538900000000 ] - [ -0.0000944000000000, -0.0011392200000000, -0.0026057300000000 ] - [ -0.0067404600000000, -0.0178334200000000, 0.0013349900000000 ] - [ -0.0228647500000000, -0.0107121300000000, -0.0129524200000000 ] - [ -0.0068688000000000, -0.0178311300000000, 0.0013122500000000 ] - [ -0.0069746500000000, -0.0178985800000000, 0.0015874100000000 ] - [ 0.0066466800000000, 0.0196475100000000, 0.0044828200000000 ] - [ 0.0070980300000000, 0.0178163900000000, 0.0014341700000000 ] - [ 0.0061644000000000, 0.0178927100000000, 0.0016593400000000 ] - [ 0.0070730600000000, 0.0178239900000000, 0.0014318600000000 ] - [ -0.0004133300000000, -0.0012705900000000, -0.0016494000000000 ] - [ 0.0002377700000000, -0.0007935000000000, -0.0015631900000000 ] - [ -0.0001512400000000, -0.0008231100000000, -0.0015697700000000 ] - [ 0.0001777000000000, -0.0007665600000000, -0.0015439500000000 ] - [ -0.0002524700000000, 0.0014300200000000, -0.0025422500000000 ] - [ 0.0001402100000000, 0.0011305600000000, -0.0025603300000000 ] - [ -0.0002067000000000, 0.0013210800000000, -0.0024939300000000 ] - [ 0.0001180100000000, 0.0011196900000000, -0.0025828900000000 ] - [ -0.0074790900000000, 0.0175261100000000, 0.0011389100000000 ] - [ -0.0068120400000000, 0.0178773300000000, 0.0012715100000000 ] - [ -0.0069357500000000, 0.0182791800000000, 0.0009696200000000 ] - [ -0.0068613900000000, 0.0178352400000000, 0.0013751300000000 ] - [ 0.0070259100000000, -0.0178243000000000, 0.0013965700000000 ] - [ 0.0070280700000000, -0.0177967600000000, 0.0013072600000000 ] - [ 0.0070409400000000, -0.0179443100000000, 0.0012803900000000 ] - [ 0.0070697300000000, -0.0178073800000000, 0.0015911100000000 ] - [ 0.0001807600000000, 0.0008612500000000, -0.0014944900000000 ] - [ 0.0005185600000000, 0.0003651200000000, -0.0017218600000000 ] - [ 0.0001048600000000, 0.0007819500000000, -0.0015994200000000 ] - [ -0.0001615500000000, 0.0007522800000000, -0.0015671200000000 ] - [ 0.0000925800000000, -0.0011162100000000, -0.0025975400000000 ] - [ 0.0002491300000000, -0.0017528100000000, -0.0022091800000000 ] - [ 0.0000901900000000, -0.0011220500000000, -0.0025346800000000 ] - [ -0.0000295800000000, -0.0012044200000000, -0.0027175200000000 ] - [ -0.0068595400000000, -0.0178646800000000, 0.0013566400000000 ] - [ -0.0071402100000000, -0.0179873000000000, 0.0011233500000000 ] - [ -0.0068621800000000, -0.0178657000000000, 0.0012999600000000 ] - [ -0.0069986700000000, -0.0178132300000000, 0.0016063000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0254760000000000, -0.0349862800000000, 0.0084286100000000 ] - [ 0.0017672100000000, -0.0020199600000000, -0.0045933600000000 ] - [ 0.0019188900000000, -0.0019732000000000, -0.0045582800000000 ] - [ 0.0017682900000000, -0.0020293800000000, -0.0045878600000000 ] - [ -0.0032128400000000, -0.0033963800000000, -0.0043464000000000 ] - [ -0.0018011600000000, -0.0020785100000000, -0.0045894700000000 ] - [ -0.0017163200000000, -0.0020150900000000, -0.0046155200000000 ] - [ -0.0018125500000000, -0.0020277700000000, -0.0045730300000000 ] - [ 0.0016782500000000, 0.0020566300000000, -0.0045309300000000 ] - [ 0.0018256000000000, 0.0020571600000000, -0.0046351500000000 ] - [ 0.0018131900000000, 0.0020010400000000, -0.0046075000000000 ] - [ 0.0017507100000000, 0.0020013700000000, -0.0045557900000000 ] - [ -0.0018384600000000, 0.0020394900000000, -0.0045791900000000 ] - [ 0.0004409700000000, 0.0041468500000000, -0.0049693200000000 ] - [ -0.0018162100000000, 0.0020291600000000, -0.0046024900000000 ] - [ -0.0018071200000000, 0.0019679300000000, -0.0044853100000000 ] - [ 0.0017435600000000, -0.0019249500000000, -0.0044835600000000 ] - [ 0.0017695700000000, -0.0020100100000000, -0.0045909800000000 ] - [ 0.0017686800000000, -0.0019291900000000, -0.0046432300000000 ] - [ 0.0017542800000000, -0.0020100500000000, -0.0045808100000000 ] - [ -0.0017316600000000, -0.0018888000000000, -0.0044764600000000 ] - [ -0.0017919700000000, -0.0020305000000000, -0.0045806300000000 ] - [ -0.0017377200000000, -0.0018876400000000, -0.0047312900000000 ] - [ -0.0018123400000000, -0.0020303400000000, -0.0045842900000000 ] - [ 0.0017963500000000, 0.0019966300000000, -0.0045658900000000 ] - [ 0.0017927200000000, 0.0020623400000000, -0.0045864900000000 ] - [ 0.0017402100000000, 0.0020624400000000, -0.0045746700000000 ] - [ 0.0016581600000000, 0.0019967200000000, -0.0045406700000000 ] - [ -0.0017998700000000, 0.0020407500000000, -0.0045794400000000 ] - [ -0.0018246900000000, 0.0020414900000000, -0.0045618700000000 ] - [ -0.0017918400000000, 0.0020408700000000, -0.0045783000000000 ] - [ -0.0031334700000000, 0.0020371800000000, -0.0038436100000000 ] - [ -0.0020022500000000, 0.0024373800000000, 0.0023143100000000 ] - [ -0.0000391700000000, -0.0027145700000000, 0.0009763800000000 ] - [ 0.0003610700000000, -0.0028292600000000, 0.0010622300000000 ] - [ -0.0000992700000000, -0.0027251800000000, 0.0010200400000000 ] - [ -0.0000763700000000, 0.0026576500000000, 0.0010075600000000 ] - [ -0.0007800400000000, 0.0024982400000000, 0.0010474300000000 ] - [ -0.0001476100000000, 0.0027559400000000, 0.0009715400000000 ] - [ -0.0003934600000000, 0.0028669200000000, 0.0011932000000000 ] - [ 0.0030728900000000, -0.0031876600000000, 0.0030692800000000 ] - [ -0.0000847800000000, -0.0027401800000000, 0.0010429500000000 ] - [ 0.0003778400000000, -0.0026951600000000, 0.0008170600000000 ] - [ -0.0000371100000000, -0.0027653300000000, 0.0009962800000000 ] - [ -0.0001433000000000, 0.0028087200000000, 0.0009899500000000 ] - [ -0.0001475700000000, 0.0027183700000000, 0.0010241900000000 ] - [ -0.0000383200000000, 0.0027873600000000, 0.0010603500000000 ] - [ 0.0000369000000000, 0.0028979400000000, 0.0011138700000000 ] - [ -0.0001579400000000, -0.0000432300000000, 0.0095101900000000 ] - [ 0.0009395200000000, -0.0010293600000000, 0.0088171000000000 ] - [ -0.0001282000000000, -0.0000231600000000, 0.0095058300000000 ] - [ 0.0002487000000000, -0.0005016000000000, 0.0104284500000000 ] - [ -0.0011145100000000, -0.0005886800000000, 0.0083379800000000 ] - [ -0.0001343800000000, 0.0000298100000000, 0.0094760400000000 ] - [ 0.0001200200000000, -0.0001780200000000, 0.0097789200000000 ] - [ 0.0000534500000000, -0.0001147500000000, 0.0095049600000000 ] - [ -0.0000696300000000, 0.0000195200000000, 0.0095112400000000 ] - [ -0.0003274900000000, 0.0025930600000000, 0.0085104800000000 ] - [ -0.0000791700000000, 0.0000145300000000, 0.0094987900000000 ] - [ 0.0000119100000000, 0.0001273400000000, 0.0098135600000000 ] - [ 0.0000620200000000, 0.0002105800000000, 0.0094742700000000 ] - [ -0.0003126800000000, 0.0001410800000000, 0.0094239900000000 ] - [ 0.0003054800000000, 0.0000356500000000, 0.0096363300000000 ] - [ -0.0000876700000000, 0.0000289200000000, 0.0095798700000000 ] - [ 0.0067544700000000, 0.0185631900000000, 0.0022500500000000 ] - [ 0.0069893800000000, 0.0178147500000000, 0.0014165300000000 ] - [ 0.0067681800000000, 0.0181414400000000, 0.0011001600000000 ] - [ 0.0070413900000000, 0.0178206700000000, 0.0014247800000000 ] - [ -0.0003906200000000, -0.0004409600000000, -0.0002078700000000 ] - [ 0.0000670800000000, -0.0007380700000000, -0.0015014500000000 ] - [ -0.0004837700000000, -0.0003124200000000, -0.0016519400000000 ] - [ 0.0000760600000000, -0.0007500500000000, -0.0015596200000000 ] - [ -0.0113465300000000, 0.0146301400000000, -0.0132211500000000 ] - [ 0.0000330900000000, 0.0011231500000000, -0.0025544300000000 ] - [ -0.0000555900000000, 0.0012376000000000, -0.0024320000000000 ] - [ 0.0000251900000000, 0.0011267600000000, -0.0025824600000000 ] - [ -0.0067084700000000, 0.0174587800000000, 0.0009476300000000 ] - [ -0.0069222800000000, 0.0178159300000000, 0.0013962100000000 ] - [ -0.0070891400000000, 0.0178200900000000, 0.0014759600000000 ] - [ -0.0068773200000000, 0.0178537000000000, 0.0013316400000000 ] - [ 0.0068961400000000, -0.0177208200000000, 0.0014280400000000 ] - [ 0.0071718700000000, -0.0177441000000000, 0.0013953600000000 ] - [ 0.0071319300000000, -0.0176406800000000, 0.0016375900000000 ] - [ 0.0070089800000000, -0.0178363900000000, 0.0013516400000000 ] - [ 0.0001247700000000, 0.0007722600000000, -0.0016196500000000 ] - [ -0.0002377500000000, 0.0008846800000000, -0.0017438300000000 ] - [ 0.0003753700000000, 0.0005908300000000, -0.0014578400000000 ] - [ 0.0002383300000000, 0.0007586000000000, -0.0016110800000000 ] - [ 0.0000146500000000, -0.0011239200000000, -0.0025806500000000 ] - [ 0.0004504600000000, -0.0012317000000000, -0.0026872200000000 ] - [ -0.0000076400000000, -0.0011033400000000, -0.0025738500000000 ] - [ 0.0000933900000000, -0.0010428600000000, -0.0027880700000000 ] - [ -0.0069331100000000, -0.0178227700000000, 0.0013710800000000 ] - [ -0.0192250500000000, -0.0128130400000000, -0.0112174500000000 ] - [ -0.0069350100000000, -0.0178269100000000, 0.0013832900000000 ] - [ -0.0066311000000000, -0.0176562800000000, 0.0007884600000000 ] - [ 0.0074641300000000, 0.0241229800000000, 0.0075779200000000 ] - [ 0.0070094300000000, 0.0178249900000000, 0.0013975000000000 ] - [ 0.0070111500000000, 0.0176854900000000, 0.0013210700000000 ] - [ 0.0069971300000000, 0.0178238100000000, 0.0014052100000000 ] - [ -0.0002655100000000, -0.0012464000000000, -0.0013706300000000 ] - [ 0.0001145500000000, -0.0007988300000000, -0.0015849700000000 ] - [ -0.0001155800000000, -0.0007794600000000, -0.0016239800000000 ] - [ 0.0000807500000000, -0.0007791400000000, -0.0015637000000000 ] - [ -0.0001457300000000, 0.0008040000000000, -0.0024542500000000 ] - [ 0.0000583100000000, 0.0011391400000000, -0.0025390200000000 ] - [ -0.0008329300000000, 0.0010892000000000, -0.0028791000000000 ] - [ 0.0000451800000000, 0.0011319900000000, -0.0025866600000000 ] - [ -0.0072966400000000, 0.0181836600000000, 0.0016094500000000 ] - [ -0.0069253900000000, 0.0178268600000000, 0.0013387900000000 ] - [ -0.0070060000000000, 0.0179277500000000, 0.0013325500000000 ] - [ -0.0069364800000000, 0.0178516100000000, 0.0013520400000000 ] - [ 0.0071307500000000, -0.0178273300000000, 0.0014844000000000 ] - [ 0.0070016100000000, -0.0178544000000000, 0.0014484100000000 ] - [ 0.0069989800000000, -0.0179018400000000, 0.0012209100000000 ] - [ 0.0069424900000000, -0.0178822800000000, 0.0013448100000000 ] - [ -0.0000359900000000, 0.0007688100000000, -0.0015019000000000 ] - [ 0.0007477800000000, 0.0008168500000000, -0.0011805900000000 ] - [ -0.0000432600000000, 0.0008500700000000, -0.0015266300000000 ] - [ 0.0001005900000000, 0.0007557100000000, -0.0015832400000000 ] - [ 0.0000290400000000, -0.0011206600000000, -0.0025780000000000 ] - [ -0.0000411000000000, -0.0009391300000000, -0.0025170100000000 ] - [ 0.0000586500000000, -0.0011819700000000, -0.0025145500000000 ] - [ -0.0001957900000000, -0.0008655300000000, -0.0023976300000000 ] - [ -0.0068713100000000, -0.0178567500000000, 0.0013544000000000 ] - [ -0.0065615000000000, -0.0182350500000000, 0.0013555800000000 ] - [ -0.0069285700000000, -0.0178415400000000, 0.0013587100000000 ] - [ -0.0070294200000000, -0.0179337800000000, 0.0011807700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0216664700000000, 0.0301900200000000, -0.0169584700000000 ] - [ 0.0018077100000000, -0.0020333900000000, -0.0045794500000000 ] - [ 0.0016547900000000, -0.0020795400000000, -0.0046136100000000 ] - [ 0.0018068800000000, -0.0020244700000000, -0.0045851500000000 ] - [ -0.0003181300000000, -0.0006542800000000, -0.0048224600000000 ] - [ -0.0017744200000000, -0.0019752300000000, -0.0045707500000000 ] - [ -0.0018590600000000, -0.0020379900000000, -0.0045445700000000 ] - [ -0.0017631300000000, -0.0020266300000000, -0.0045887400000000 ] - [ 0.0018989500000000, 0.0020002500000000, -0.0046435000000000 ] - [ 0.0017511800000000, 0.0020005200000000, -0.0045367900000000 ] - [ 0.0017622000000000, 0.0020552000000000, -0.0045645300000000 ] - [ 0.0018239700000000, 0.0020554400000000, -0.0046168600000000 ] - [ -0.0017372600000000, 0.0020175200000000, -0.0045829200000000 ] - [ -0.0038583600000000, 0.0000609700000000, -0.0041919500000000 ] - [ -0.0017601800000000, 0.0020282000000000, -0.0045582400000000 ] - [ -0.0017699400000000, 0.0020883500000000, -0.0046756200000000 ] - [ 0.0018298200000000, -0.0021223000000000, -0.0046836700000000 ] - [ 0.0018054300000000, -0.0020432900000000, -0.0045821600000000 ] - [ 0.0018032200000000, -0.0021267000000000, -0.0045312800000000 ] - [ 0.0018207100000000, -0.0020434100000000, -0.0045922400000000 ] - [ -0.0018440900000000, -0.0021675300000000, -0.0046860300000000 ] - [ -0.0017850200000000, -0.0020238100000000, -0.0045812100000000 ] - [ -0.0018367600000000, -0.0021667800000000, -0.0044292300000000 ] - [ -0.0017634300000000, -0.0020237400000000, -0.0045773000000000 ] - [ 0.0017777200000000, 0.0020596800000000, -0.0046074200000000 ] - [ 0.0017830200000000, 0.0019944600000000, -0.0045866100000000 ] - [ 0.0018354100000000, 0.0019946500000000, -0.0045976500000000 ] - [ 0.0019173600000000, 0.0020603300000000, -0.0046331500000000 ] - [ -0.0017759300000000, 0.0020162100000000, -0.0045822700000000 ] - [ -0.0017510800000000, 0.0020241800000000, -0.0046044600000000 ] - [ -0.0017838600000000, 0.0020165400000000, -0.0045837400000000 ] - [ -0.0004395300000000, 0.0020202300000000, -0.0053200000000000 ] - [ 0.0019254900000000, -0.0079024300000000, -0.0003396700000000 ] - [ 0.0000422200000000, -0.0027709400000000, 0.0010583000000000 ] - [ -0.0003616000000000, -0.0026576100000000, 0.0009753200000000 ] - [ 0.0001020900000000, -0.0027591500000000, 0.0010138200000000 ] - [ 0.0000778500000000, 0.0028300000000000, 0.0010239200000000 ] - [ 0.0007679100000000, 0.0029823300000000, 0.0010037100000000 ] - [ 0.0001515600000000, 0.0027311000000000, 0.0010627300000000 ] - [ 0.0003959100000000, 0.0026161600000000, 0.0008420200000000 ] - [ -0.0030664800000000, -0.0023017800000000, -0.0010418000000000 ] - [ 0.0000882800000000, -0.0027452500000000, 0.0009904100000000 ] - [ -0.0003661800000000, -0.0027972700000000, 0.0012287600000000 ] - [ 0.0000406800000000, -0.0027237200000000, 0.0010328500000000 ] - [ 0.0001480700000000, 0.0026755500000000, 0.0010443100000000 ] - [ 0.0001511600000000, 0.0027652600000000, 0.0010112100000000 ] - [ 0.0000409200000000, 0.0027003600000000, 0.0009742900000000 ] - [ -0.0000323000000000, 0.0025922400000000, 0.0009208700000000 ] - [ 0.0001602000000000, 0.0000461400000000, 0.0094970300000000 ] - [ -0.0009480800000000, 0.0010288500000000, 0.0101813800000000 ] - [ 0.0001269800000000, 0.0000269400000000, 0.0095038300000000 ] - [ -0.0002307600000000, 0.0004888600000000, 0.0086077000000000 ] - [ 0.0011257100000000, 0.0005955900000000, 0.0106813100000000 ] - [ 0.0001346600000000, -0.0000261300000000, 0.0095295400000000 ] - [ -0.0001283600000000, 0.0001846600000000, 0.0092308100000000 ] - [ -0.0000527600000000, 0.0001155300000000, 0.0095054300000000 ] - [ 0.0000710100000000, -0.0000173300000000, 0.0094983200000000 ] - [ 0.0003305700000000, -0.0025909100000000, 0.0104928400000000 ] - [ 0.0000796700000000, -0.0000121000000000, 0.0095115800000000 ] - [ -0.0000127800000000, -0.0001220200000000, 0.0091993200000000 ] - [ -0.0000626100000000, -0.0002090100000000, 0.0095313500000000 ] - [ 0.0003134200000000, -0.0001397200000000, 0.0095880900000000 ] - [ -0.0003046600000000, -0.0000346400000000, 0.0093778100000000 ] - [ 0.0000854400000000, -0.0000267600000000, 0.0094301900000000 ] - [ 0.0071921500000000, 0.0171127700000000, 0.0005382000000000 ] - [ 0.0069322100000000, 0.0178492800000000, 0.0013525000000000 ] - [ 0.0071531600000000, 0.0175203900000000, 0.0016704500000000 ] - [ 0.0068797800000000, 0.0178436100000000, 0.0013434100000000 ] - [ 0.0004062300000000, -0.0010866400000000, -0.0029500300000000 ] - [ -0.0000674400000000, -0.0007936700000000, -0.0016126900000000 ] - [ 0.0004830200000000, -0.0012167400000000, -0.0014641200000000 ] - [ -0.0000780700000000, -0.0007810200000000, -0.0015550900000000 ] - [ 0.0107850300000000, -0.0119355900000000, 0.0076867600000000 ] - [ -0.0000349100000000, 0.0011300800000000, -0.0025780900000000 ] - [ 0.0000546000000000, 0.0010168400000000, -0.0027026400000000 ] - [ -0.0000262300000000, 0.0011278800000000, -0.0025496300000000 ] - [ -0.0072124500000000, 0.0182064700000000, 0.0018309000000000 ] - [ -0.0070006600000000, 0.0178478800000000, 0.0013733600000000 ] - [ -0.0068338900000000, 0.0178440900000000, 0.0012900000000000 ] - [ -0.0070456300000000, 0.0178093300000000, 0.0014367600000000 ] - [ 0.0070260500000000, -0.0179383200000000, 0.0013394500000000 ] - [ 0.0067527900000000, -0.0179118000000000, 0.0013714800000000 ] - [ 0.0067878300000000, -0.0180210200000000, 0.0011282800000000 ] - [ 0.0069123900000000, -0.0178228700000000, 0.0014171700000000 ] - [ -0.0001241700000000, 0.0007629300000000, -0.0014951100000000 ] - [ 0.0002341200000000, 0.0006524400000000, -0.0013712000000000 ] - [ -0.0003788600000000, 0.0009474500000000, -0.0016570700000000 ] - [ -0.0002330500000000, 0.0007807200000000, -0.0015029000000000 ] - [ -0.0000170200000000, -0.0011270400000000, -0.0025497200000000 ] - [ -0.0004645200000000, -0.0010128500000000, -0.0024417600000000 ] - [ 0.0000072100000000, -0.0011459500000000, -0.0025595400000000 ] - [ -0.0000951700000000, -0.0012062100000000, -0.0023458900000000 ] - [ -0.0069881600000000, -0.0178363800000000, 0.0013971500000000 ] - [ 0.0054575200000000, -0.0227477700000000, 0.0141646800000000 ] - [ -0.0069884300000000, -0.0178323600000000, 0.0013851300000000 ] - [ -0.0072924400000000, -0.0180068600000000, 0.0019812600000000 ] - [ 0.0064786500000000, 0.0113155100000000, -0.0051502000000000 ] - [ 0.0069113700000000, 0.0178387200000000, 0.0013711200000000 ] - [ 0.0069080300000000, 0.0179788600000000, 0.0014466700000000 ] - [ 0.0069238200000000, 0.0178401000000000, 0.0013638000000000 ] - [ 0.0002685900000000, -0.0002677200000000, -0.0017359600000000 ] - [ -0.0001160000000000, -0.0007322600000000, -0.0015300300000000 ] - [ 0.0001154300000000, -0.0007508000000000, -0.0014943100000000 ] - [ -0.0000822800000000, -0.0007531000000000, -0.0015510000000000 ] - [ 0.0001476800000000, 0.0014464400000000, -0.0026834800000000 ] - [ -0.0000593400000000, 0.0011147700000000, -0.0025933100000000 ] - [ 0.0008282500000000, 0.0011577200000000, -0.0022623100000000 ] - [ -0.0000457400000000, 0.0011218100000000, -0.0025456100000000 ] - [ -0.0066283800000000, 0.0174765900000000, 0.0011602600000000 ] - [ -0.0069976000000000, 0.0178362000000000, 0.0014302600000000 ] - [ -0.0069134700000000, 0.0177412000000000, 0.0014280300000000 ] - [ -0.0069859600000000, 0.0178116700000000, 0.0014166100000000 ] - [ 0.0067864700000000, -0.0178325700000000, 0.0012827600000000 ] - [ 0.0069188900000000, -0.0178054000000000, 0.0013208400000000 ] - [ 0.0069214300000000, -0.0177573900000000, 0.0015489400000000 ] - [ 0.0069769600000000, -0.0177777800000000, 0.0014232900000000 ] - [ 0.0000346100000000, 0.0007684700000000, -0.0016109900000000 ] - [ -0.0007553300000000, 0.0007235900000000, -0.0019358400000000 ] - [ 0.0000414000000000, 0.0006856300000000, -0.0015887400000000 ] - [ -0.0000993100000000, 0.0007797100000000, -0.0015317200000000 ] - [ -0.0000302800000000, -0.0011288500000000, -0.0025543200000000 ] - [ 0.0000429000000000, -0.0013169900000000, -0.0026129800000000 ] - [ -0.0000596700000000, -0.0010679400000000, -0.0026182700000000 ] - [ 0.0001963700000000, -0.0013854500000000, -0.0027351500000000 ] - [ -0.0070506800000000, -0.0178019300000000, 0.0014131900000000 ] - [ -0.0073585300000000, -0.0174192900000000, 0.0014054200000000 ] - [ -0.0069944600000000, -0.0178176400000000, 0.0014100600000000 ] - [ -0.0068917300000000, -0.0177273900000000, 0.0015859600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0210878500000000, 0.0107911200000000, -0.0348166200000000 ] - [ 0.0017907900000000, -0.0020311200000000, -0.0046225600000000 ] - [ 0.0018228200000000, -0.0019974500000000, -0.0043242100000000 ] - [ 0.0017829200000000, -0.0020253600000000, -0.0045786300000000 ] - [ -0.0018368100000000, -0.0017822800000000, -0.0065856700000000 ] - [ -0.0017620400000000, -0.0020342800000000, -0.0046871300000000 ] - [ -0.0017337100000000, -0.0020596100000000, -0.0042836600000000 ] - [ -0.0017902600000000, -0.0020166900000000, -0.0045577700000000 ] - [ 0.0017607200000000, 0.0020736700000000, -0.0047219400000000 ] - [ 0.0018229700000000, 0.0019676600000000, -0.0047218200000000 ] - [ 0.0018125700000000, 0.0019938500000000, -0.0045503200000000 ] - [ 0.0017731400000000, 0.0020460400000000, -0.0045499700000000 ] - [ -0.0017997500000000, 0.0020231400000000, -0.0046238300000000 ] - [ -0.0017128000000000, 0.0024092500000000, -0.0048430600000000 ] - [ -0.0017807200000000, 0.0020467300000000, -0.0045569000000000 ] - [ -0.0017995600000000, 0.0019293000000000, -0.0045261200000000 ] - [ 0.0017485600000000, -0.0020775600000000, -0.0045160000000000 ] - [ 0.0017899600000000, -0.0020186300000000, -0.0045826100000000 ] - [ 0.0017571400000000, -0.0019252000000000, -0.0045189100000000 ] - [ 0.0017858900000000, -0.0020284700000000, -0.0045824300000000 ] - [ -0.0018063400000000, -0.0021761000000000, -0.0046034800000000 ] - [ -0.0017690600000000, -0.0020282300000000, -0.0045777500000000 ] - [ -0.0017326700000000, -0.0019201700000000, -0.0046021500000000 ] - [ -0.0017987900000000, -0.0020242800000000, -0.0045772200000000 ] - [ 0.0017053700000000, 0.0019782900000000, -0.0045800500000000 ] - [ 0.0017964900000000, 0.0020134200000000, -0.0045782100000000 ] - [ 0.0018621100000000, 0.0020240700000000, -0.0045774400000000 ] - [ 0.0017210200000000, 0.0020037700000000, -0.0045793700000000 ] - [ -0.0018013900000000, 0.0020220900000000, -0.0045757400000000 ] - [ -0.0016643000000000, 0.0012931200000000, -0.0040287800000000 ] - [ -0.0017694300000000, 0.0020238100000000, -0.0045759600000000 ] - [ -0.0030617000000000, 0.0020044800000000, -0.0040222500000000 ] - [ -0.0006596700000000, -0.0034325800000000, -0.0012436200000000 ] - [ 0.0000013200000000, -0.0027376400000000, 0.0009221400000000 ] - [ -0.0000132100000000, -0.0024059000000000, 0.0012376400000000 ] - [ -0.0000163500000000, -0.0027328700000000, 0.0010594600000000 ] - [ -0.0001684200000000, 0.0027472200000000, 0.0007089900000000 ] - [ 0.0021786300000000, 0.0030619700000000, -0.0019553100000000 ] - [ 0.0001522700000000, 0.0026677600000000, 0.0011748100000000 ] - [ -0.0004065500000000, 0.0027928200000000, 0.0013782200000000 ] - [ 0.0032474000000000, -0.0031056700000000, 0.0034559800000000 ] - [ -0.0000074300000000, -0.0027166300000000, 0.0010315500000000 ] - [ 0.0000761600000000, -0.0060645800000000, 0.0025988800000000 ] - [ 0.0000160200000000, -0.0027927100000000, 0.0010324000000000 ] - [ 0.0000888700000000, 0.0027473800000000, 0.0010595600000000 ] - [ -0.0001968900000000, 0.0027877900000000, 0.0011246800000000 ] - [ 0.0000437800000000, 0.0028584000000000, 0.0011177000000000 ] - [ 0.0000454400000000, 0.0027890300000000, 0.0011655200000000 ] - [ 0.0000300300000000, 0.0000009700000000, 0.0094857100000000 ] - [ -0.0014368600000000, -0.0019072500000000, 0.0125408400000000 ] - [ -0.0000300200000000, -0.0000156500000000, 0.0095330900000000 ] - [ 0.0014992500000000, 0.0017398500000000, 0.0118560000000000 ] - [ 0.0007447800000000, -0.0000182600000000, 0.0098960400000000 ] - [ -0.0001165800000000, -0.0000181300000000, 0.0095998800000000 ] - [ -0.0018411200000000, 0.0007668400000000, 0.0098073100000000 ] - [ 0.0001240800000000, 0.0000269000000000, 0.0096078600000000 ] - [ 0.0000373200000000, 0.0000100200000000, 0.0094612400000000 ] - [ -0.0006629300000000, 0.0004187300000000, 0.0077043400000000 ] - [ -0.0000043600000000, -0.0000015000000000, 0.0095420600000000 ] - [ -0.0001172600000000, -0.0000427800000000, 0.0101650600000000 ] - [ 0.0000873700000000, 0.0000375900000000, 0.0090858700000000 ] - [ -0.0001194900000000, 0.0000424200000000, 0.0093957700000000 ] - [ 0.0001549200000000, -0.0001900100000000, 0.0101409400000000 ] - [ 0.0000274000000000, -0.0000086800000000, 0.0095989800000000 ] - [ 0.0067526600000000, 0.0182527200000000, 0.0020508300000000 ] - [ 0.0069917700000000, 0.0178157900000000, 0.0014245000000000 ] - [ 0.0069718900000000, 0.0175852400000000, 0.0013174400000000 ] - [ 0.0069467800000000, 0.0178382500000000, 0.0013663100000000 ] - [ -0.0020843500000000, 0.0009954300000000, 0.0005631900000000 ] - [ -0.0000578900000000, -0.0007625700000000, -0.0015711500000000 ] - [ -0.0004935200000000, -0.0005695600000000, -0.0025060300000000 ] - [ 0.0000366100000000, -0.0007770100000000, -0.0015583400000000 ] - [ 0.0104199100000000, -0.0105441200000000, 0.0051953800000000 ] - [ 0.0000122900000000, 0.0011527300000000, -0.0025434200000000 ] - [ 0.0001087400000000, 0.0008922200000000, -0.0029423500000000 ] - [ -0.0000007300000000, 0.0011155000000000, -0.0025927200000000 ] - [ -0.0068730700000000, 0.0178817400000000, 0.0017545500000000 ] - [ -0.0070172200000000, 0.0178053500000000, 0.0014175100000000 ] - [ -0.0068687000000000, 0.0178354400000000, 0.0011045900000000 ] - [ -0.0069300400000000, 0.0178412500000000, 0.0013351900000000 ] - [ 0.0073078500000000, -0.0177882600000000, 0.0016268900000000 ] - [ 0.0065400700000000, -0.0179428600000000, 0.0017353100000000 ] - [ 0.0068073400000000, -0.0179175000000000, 0.0011532400000000 ] - [ 0.0069905100000000, -0.0178329500000000, 0.0012536000000000 ] - [ 0.0003744400000000, 0.0005854000000000, -0.0014573900000000 ] - [ -0.0002319900000000, 0.0006151700000000, -0.0014655700000000 ] - [ -0.0001220100000000, 0.0008183800000000, -0.0015873800000000 ] - [ 0.0000055200000000, 0.0007168000000000, -0.0016190000000000 ] - [ -0.0000244000000000, -0.0011255400000000, -0.0024777500000000 ] - [ 0.0003805800000000, -0.0014715200000000, -0.0023240300000000 ] - [ 0.0000866100000000, -0.0011027200000000, -0.0027174100000000 ] - [ -0.0000761800000000, -0.0009725500000000, -0.0029587700000000 ] - [ -0.0068519200000000, -0.0178339200000000, 0.0014410600000000 ] - [ 0.0089230500000000, -0.0270920500000000, 0.0158163500000000 ] - [ -0.0069998700000000, -0.0178223700000000, 0.0013350500000000 ] - [ -0.0066978200000000, -0.0177357400000000, 0.0008930400000000 ] - [ 0.0048653300000000, 0.0262501800000000, 0.0054066500000000 ] - [ 0.0069733700000000, 0.0178307100000000, 0.0013909400000000 ] - [ 0.0067774100000000, 0.0182346700000000, 0.0009268100000000 ] - [ 0.0069468400000000, 0.0178537300000000, 0.0013741500000000 ] - [ 0.0001169500000000, -0.0007303300000000, -0.0010560300000000 ] - [ 0.0000242400000000, -0.0008026800000000, -0.0015433600000000 ] - [ 0.0000405900000000, -0.0008648700000000, -0.0018122200000000 ] - [ 0.0000026700000000, -0.0007574500000000, -0.0015805600000000 ] - [ 0.0001009000000000, 0.0017771600000000, -0.0025559200000000 ] - [ 0.0000036000000000, 0.0011453100000000, -0.0025415700000000 ] - [ -0.0010653800000000, 0.0007784100000000, -0.0036650500000000 ] - [ -0.0000044900000000, 0.0011220700000000, -0.0025761400000000 ] - [ -0.0074343700000000, 0.0178979000000000, 0.0014023100000000 ] - [ -0.0069755500000000, 0.0178397600000000, 0.0013890200000000 ] - [ -0.0065192200000000, 0.0185710200000000, 0.0007978000000000 ] - [ -0.0069419400000000, 0.0178436000000000, 0.0013823800000000 ] - [ 0.0069260000000000, -0.0177644900000000, 0.0013883100000000 ] - [ 0.0070311100000000, -0.0178134900000000, 0.0013876200000000 ] - [ 0.0068433100000000, -0.0180176800000000, 0.0012401100000000 ] - [ 0.0068961000000000, -0.0179000200000000, 0.0013188400000000 ] - [ -0.0000983800000000, 0.0007960000000000, -0.0013780700000000 ] - [ 0.0002818300000000, 0.0008901200000000, -0.0008975200000000 ] - [ -0.0000019800000000, 0.0007767700000000, -0.0016855300000000 ] - [ -0.0000275900000000, 0.0007501300000000, -0.0017036600000000 ] - [ -0.0000221100000000, -0.0011633500000000, -0.0025467400000000 ] - [ 0.0000059200000000, -0.0009969800000000, -0.0025327200000000 ] - [ 0.0000066900000000, -0.0010784200000000, -0.0026028900000000 ] - [ -0.0000495900000000, -0.0008858200000000, -0.0024948000000000 ] - [ -0.0070051800000000, -0.0178164800000000, 0.0013866000000000 ] - [ -0.0068665900000000, -0.0180767300000000, 0.0017141800000000 ] - [ -0.0069507400000000, -0.0178686600000000, 0.0013517100000000 ] - [ -0.0069898600000000, -0.0180794300000000, 0.0011916300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0243029000000000, -0.0145983900000000, 0.0254920800000000 ] - [ 0.0017844000000000, -0.0020210900000000, -0.0045532500000000 ] - [ 0.0017525100000000, -0.0020560700000000, -0.0048505800000000 ] - [ 0.0017922000000000, -0.0020266500000000, -0.0045975500000000 ] - [ -0.0017228900000000, -0.0022621900000000, -0.0025947300000000 ] - [ -0.0018139900000000, -0.0020195300000000, -0.0044758700000000 ] - [ -0.0018429000000000, -0.0019922400000000, -0.0048807000000000 ] - [ -0.0017851900000000, -0.0020364100000000, -0.0046070400000000 ] - [ 0.0018155600000000, 0.0019790100000000, -0.0044547400000000 ] - [ 0.0017546300000000, 0.0020841200000000, -0.0044546200000000 ] - [ 0.0017636400000000, 0.0020583300000000, -0.0046258500000000 ] - [ 0.0018026400000000, 0.0020072200000000, -0.0046255100000000 ] - [ -0.0017762200000000, 0.0020302300000000, -0.0045408500000000 ] - [ -0.0018636600000000, 0.0016353700000000, -0.0043159300000000 ] - [ -0.0017953000000000, 0.0020067500000000, -0.0046079000000000 ] - [ -0.0017755700000000, 0.0021227700000000, -0.0046369800000000 ] - [ 0.0018267900000000, -0.0019694600000000, -0.0046541200000000 ] - [ 0.0017854100000000, -0.0020331500000000, -0.0045933600000000 ] - [ 0.0018182900000000, -0.0021288400000000, -0.0046566900000000 ] - [ 0.0017896200000000, -0.0020234900000000, -0.0045934600000000 ] - [ -0.0017691500000000, -0.0018778500000000, -0.0045618200000000 ] - [ -0.0018066300000000, -0.0020247100000000, -0.0045872900000000 ] - [ -0.0018416500000000, -0.0021334200000000, -0.0045606600000000 ] - [ -0.0017768400000000, -0.0020286000000000, -0.0045873600000000 ] - [ 0.0018698200000000, 0.0020742200000000, -0.0045961400000000 ] - [ 0.0017804300000000, 0.0020401200000000, -0.0045997900000000 ] - [ 0.0017133500000000, 0.0020280100000000, -0.0045987200000000 ] - [ 0.0018551500000000, 0.0020487000000000, -0.0045952900000000 ] - [ -0.0017749400000000, 0.0020309000000000, -0.0045889300000000 ] - [ -0.0019046800000000, 0.0027725000000000, -0.0051485100000000 ] - [ -0.0018064900000000, 0.0020296700000000, -0.0045888400000000 ] - [ -0.0005079300000000, 0.0020515900000000, -0.0051418600000000 ] - [ 0.0006490000000000, -0.0020567100000000, 0.0032558000000000 ] - [ 0.0000006600000000, -0.0027508100000000, 0.0011093300000000 ] - [ 0.0000200200000000, -0.0030762700000000, 0.0008013700000000 ] - [ 0.0000197700000000, -0.0027565000000000, 0.0009737700000000 ] - [ 0.0001698900000000, 0.0027375900000000, 0.0013241400000000 ] - [ -0.0022071300000000, 0.0024153400000000, 0.0040234100000000 ] - [ -0.0001500300000000, 0.0028166400000000, 0.0008606900000000 ] - [ 0.0004105600000000, 0.0026882700000000, 0.0006555200000000 ] - [ -0.0032619600000000, -0.0023844500000000, -0.0014490300000000 ] - [ 0.0000086900000000, -0.0027705300000000, 0.0010055400000000 ] - [ -0.0000642000000000, 0.0005440500000000, -0.0005478100000000 ] - [ -0.0000145600000000, -0.0026931000000000, 0.0010018000000000 ] - [ -0.0000854400000000, 0.0027354000000000, 0.0009761200000000 ] - [ 0.0002022100000000, 0.0026911200000000, 0.0009083700000000 ] - [ -0.0000414100000000, 0.0026256900000000, 0.0009184800000000 ] - [ -0.0000389000000000, 0.0026975900000000, 0.0008649300000000 ] - [ -0.0000301700000000, -0.0000002100000000, 0.0095253700000000 ] - [ 0.0014598300000000, 0.0019387100000000, 0.0064022300000000 ] - [ 0.0000271800000000, 0.0000155000000000, 0.0094789500000000 ] - [ -0.0014621000000000, -0.0017319400000000, 0.0071826200000000 ] - [ -0.0007406900000000, 0.0000215100000000, 0.0091184500000000 ] - [ 0.0001152900000000, 0.0000198900000000, 0.0094115600000000 ] - [ 0.0018243100000000, -0.0007588900000000, 0.0092082400000000 ] - [ -0.0001251600000000, -0.0000299300000000, 0.0093997300000000 ] - [ -0.0000388000000000, -0.0000094800000000, 0.0095504500000000 ] - [ 0.0006732900000000, -0.0003999100000000, 0.0113131200000000 ] - [ 0.0000031900000000, 0.0000021900000000, 0.0094699800000000 ] - [ 0.0001196300000000, 0.0000433800000000, 0.0088509000000000 ] - [ -0.0000871400000000, -0.0000385200000000, 0.0099244100000000 ] - [ 0.0001160700000000, -0.0000387300000000, 0.0096175200000000 ] - [ -0.0001564300000000, 0.0001880800000000, 0.0088727200000000 ] - [ -0.0000279200000000, 0.0000098100000000, 0.0094123300000000 ] - [ 0.0071674200000000, 0.0173961100000000, 0.0007074800000000 ] - [ 0.0069300900000000, 0.0178499300000000, 0.0013446500000000 ] - [ 0.0069418300000000, 0.0180869400000000, 0.0014413100000000 ] - [ 0.0069746100000000, 0.0178275800000000, 0.0014027800000000 ] - [ 0.0019288000000000, -0.0024896500000000, -0.0035302500000000 ] - [ 0.0000628300000000, -0.0007703800000000, -0.0015361300000000 ] - [ 0.0004926400000000, -0.0009632200000000, -0.0006018900000000 ] - [ -0.0000355800000000, -0.0007564100000000, -0.0015512600000000 ] - [ -0.0106747300000000, 0.0130838300000000, -0.0103380700000000 ] - [ -0.0000123100000000, 0.0011009200000000, -0.0025904700000000 ] - [ -0.0001106200000000, 0.0013606200000000, -0.0021906200000000 ] - [ 0.0000014700000000, 0.0011388300000000, -0.0025409300000000 ] - [ -0.0070493400000000, 0.0177844200000000, 0.0010250300000000 ] - [ -0.0069031700000000, 0.0178606900000000, 0.0013519500000000 ] - [ -0.0070514900000000, 0.0178291200000000, 0.0016623300000000 ] - [ -0.0069902700000000, 0.0178237400000000, 0.0014338400000000 ] - [ 0.0066190900000000, -0.0178754800000000, 0.0011445900000000 ] - [ 0.0074058700000000, -0.0177181900000000, 0.0010322700000000 ] - [ 0.0071142700000000, -0.0177466800000000, 0.0016143300000000 ] - [ 0.0069296700000000, -0.0178314000000000, 0.0015145300000000 ] - [ -0.0003699200000000, 0.0009490500000000, -0.0016521800000000 ] - [ 0.0002281800000000, 0.0009192400000000, -0.0016407100000000 ] - [ 0.0001222400000000, 0.0007176300000000, -0.0015228500000000 ] - [ 0.0000047700000000, 0.0008252100000000, -0.0014933900000000 ] - [ 0.0000253700000000, -0.0011272500000000, -0.0026559600000000 ] - [ -0.0003845900000000, -0.0007752800000000, -0.0028121600000000 ] - [ -0.0000857700000000, -0.0011506000000000, -0.0024160600000000 ] - [ 0.0000729800000000, -0.0012795900000000, -0.0021758300000000 ] - [ -0.0070664400000000, -0.0178300700000000, 0.0013273600000000 ] - [ -0.0222683200000000, -0.0088970200000000, -0.0127762100000000 ] - [ -0.0069202200000000, -0.0178419400000000, 0.0014332300000000 ] - [ -0.0072230200000000, -0.0179281800000000, 0.0018775100000000 ] - [ 0.0091302600000000, 0.0090874900000000, -0.0028115800000000 ] - [ 0.0069480300000000, 0.0178346700000000, 0.0013784100000000 ] - [ 0.0071373600000000, 0.0174386100000000, 0.0018363600000000 ] - [ 0.0069751300000000, 0.0178115200000000, 0.0013959100000000 ] - [ -0.0001197200000000, -0.0007948800000000, -0.0020527000000000 ] - [ -0.0000227700000000, -0.0007310000000000, -0.0015659300000000 ] - [ -0.0000425400000000, -0.0006678800000000, -0.0012997300000000 ] - [ -0.0000021400000000, -0.0007759200000000, -0.0015286800000000 ] - [ -0.0000999500000000, 0.0004788800000000, -0.0025817200000000 ] - [ -0.0000024700000000, 0.0011084800000000, -0.0025925000000000 ] - [ 0.0010703200000000, 0.0014722700000000, -0.0014660500000000 ] - [ 0.0000055100000000, 0.0011321900000000, -0.0025585300000000 ] - [ -0.0064885000000000, 0.0177678500000000, 0.0013710500000000 ] - [ -0.0069443500000000, 0.0178257400000000, 0.0013785700000000 ] - [ -0.0073962100000000, 0.0171039000000000, 0.0019587700000000 ] - [ -0.0069785300000000, 0.0178216700000000, 0.0013872500000000 ] - [ 0.0069945500000000, -0.0178999900000000, 0.0013798800000000 ] - [ 0.0068892100000000, -0.0178511500000000, 0.0013804500000000 ] - [ 0.0070782700000000, -0.0176455700000000, 0.0015309600000000 ] - [ 0.0070238800000000, -0.0177646800000000, 0.0014506300000000 ] - [ 0.0000996700000000, 0.0007396200000000, -0.0017316000000000 ] - [ -0.0002780700000000, 0.0006410700000000, -0.0022197200000000 ] - [ 0.0000036700000000, 0.0007583500000000, -0.0014244900000000 ] - [ 0.0000267600000000, 0.0007840900000000, -0.0014058800000000 ] - [ 0.0000227200000000, -0.0010899900000000, -0.0025870800000000 ] - [ -0.0000054500000000, -0.0012620800000000, -0.0025992000000000 ] - [ -0.0000053300000000, -0.0011739900000000, -0.0025320200000000 ] - [ 0.0000472800000000, -0.0013673800000000, -0.0026391600000000 ] - [ -0.0069149700000000, -0.0178471200000000, 0.0013814900000000 ] - [ -0.0070561600000000, -0.0175868200000000, 0.0010499700000000 ] - [ -0.0069691800000000, -0.0177953600000000, 0.0014166500000000 ] - [ -0.0069334800000000, -0.0175873000000000, 0.0015738700000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016830600000000, -0.0039908300000000, -0.0052450800000000 ] - [ 0.0020162500000000, -0.0020668900000000, -0.0045866900000000 ] - [ 0.0015884600000000, -0.0016648700000000, -0.0046041800000000 ] - [ 0.0019419500000000, -0.0021271600000000, -0.0046062900000000 ] - [ -0.0018817100000000, -0.0000632500000000, -0.0039306800000000 ] - [ -0.0015593800000000, -0.0019858200000000, -0.0045818000000000 ] - [ -0.0019864800000000, -0.0023876800000000, -0.0045654600000000 ] - [ -0.0016340200000000, -0.0019262500000000, -0.0045638000000000 ] - [ 0.0059113600000000, 0.0027973600000000, -0.0023913000000000 ] - [ 0.0022323700000000, 0.0021045000000000, -0.0047562500000000 ] - [ 0.0017167100000000, 0.0024216700000000, -0.0049960500000000 ] - [ 0.0018982800000000, 0.0021768400000000, -0.0044366000000000 ] - [ -0.0013446000000000, 0.0019495800000000, -0.0044124300000000 ] - [ 0.0023699000000000, 0.0012493500000000, -0.0067717900000000 ] - [ -0.0016782500000000, 0.0018775200000000, -0.0047334500000000 ] - [ -0.0018594000000000, 0.0016324200000000, -0.0041732200000000 ] - [ 0.0008143600000000, 0.0010504800000000, -0.0013253800000000 ] - [ 0.0020231300000000, -0.0021132900000000, -0.0045959500000000 ] - [ 0.0009613600000000, -0.0016546700000000, -0.0045113000000000 ] - [ 0.0019632300000000, -0.0020664800000000, -0.0045724400000000 ] - [ -0.0027664200000000, -0.0050893100000000, -0.0078292200000000 ] - [ -0.0015525400000000, -0.0019400100000000, -0.0045738200000000 ] - [ -0.0026035700000000, -0.0023988000000000, -0.0046458900000000 ] - [ -0.0016125600000000, -0.0019872100000000, -0.0045971600000000 ] - [ 0.0018429400000000, 0.0021764000000000, -0.0047871100000000 ] - [ 0.0019358000000000, 0.0021726200000000, -0.0045007900000000 ] - [ 0.0016209100000000, 0.0019925200000000, -0.0045453400000000 ] - [ 0.0019426000000000, 0.0020670800000000, -0.0045449100000000 ] - [ -0.0016404700000000, 0.0018807300000000, -0.0046688800000000 ] - [ -0.0017317800000000, 0.0018774500000000, -0.0043823000000000 ] - [ -0.0016334800000000, 0.0019873300000000, -0.0046246800000000 ] - [ -0.0019569200000000, 0.0020617800000000, -0.0046237800000000 ] - [ -0.1511828400000000, -0.0027137300000000, -0.0012318800000000 ] - [ 0.0008586100000000, -0.0027425600000000, 0.0010160200000000 ] - [ -0.0004449500000000, -0.0027437500000000, 0.0010190700000000 ] - [ 0.0004749400000000, -0.0027440000000000, 0.0010163200000000 ] - [ 0.0009468300000000, 0.0029933100000000, 0.0012211700000000 ] - [ 0.0009493600000000, 0.0024887600000000, 0.0008175100000000 ] - [ -0.0003458600000000, 0.0034033600000000, 0.0003713000000000 ] - [ -0.0003481800000000, 0.0020785000000000, 0.0016667900000000 ] - [ -0.0006386500000000, -0.0027435100000000, 0.0010198100000000 ] - [ 0.0006171100000000, -0.0027415700000000, 0.0010168100000000 ] - [ -0.0006385200000000, -0.0027400300000000, 0.0010204100000000 ] - [ 0.0006169300000000, -0.0027424000000000, 0.0010170700000000 ] - [ 0.0014464000000000, 0.0034811500000000, 0.0015065400000000 ] - [ 0.0014596800000000, 0.0019987600000000, 0.0005230700000000 ] - [ 0.0014549200000000, 0.0020224000000000, 0.0006811900000000 ] - [ 0.0014509500000000, 0.0034586600000000, 0.0013448100000000 ] - [ 0.0007159200000000, -0.0000533900000000, 0.0096560800000000 ] - [ -0.0019994800000000, -0.0005474200000000, 0.0097525600000000 ] - [ 0.0016007500000000, 0.0004465000000000, 0.0094482000000000 ] - [ 0.0011809100000000, -0.0067858100000000, 0.0152973600000000 ] - [ -0.0019816400000000, 0.0005422600000000, 0.0092654700000000 ] - [ 0.0007166400000000, 0.0000547100000000, 0.0093550800000000 ] - [ 0.0011599600000000, 0.0067935000000000, 0.0037211900000000 ] - [ 0.0015931200000000, -0.0004424200000000, 0.0095629200000000 ] - [ 0.0008921200000000, 0.0000634500000000, 0.0096365900000000 ] - [ -0.0004319200000000, 0.0051954700000000, 0.0063858900000000 ] - [ 0.0007869800000000, -0.0000482400000000, 0.0094554800000000 ] - [ -0.0008979500000000, 0.0004546300000000, 0.0103639700000000 ] - [ -0.0004250500000000, -0.0051644200000000, 0.0126185500000000 ] - [ 0.0008922000000000, -0.0000622700000000, 0.0093773000000000 ] - [ -0.0008972900000000, -0.0004525700000000, 0.0086511700000000 ] - [ 0.0007873700000000, 0.0000496200000000, 0.0095555200000000 ] - [ 0.0686650700000000, 0.0193985100000000, 0.0388865300000000 ] - [ 0.0063919600000000, 0.0178909600000000, 0.0010772600000000 ] - [ 0.0074478800000000, 0.0179556100000000, 0.0016222700000000 ] - [ 0.0066929100000000, 0.0178797400000000, 0.0012304400000000 ] - [ 0.0006920300000000, -0.0007665300000000, -0.0015548500000000 ] - [ -0.0009626700000000, -0.0007681500000000, -0.0015557900000000 ] - [ 0.0006800100000000, -0.0007675100000000, -0.0015591500000000 ] - [ -0.0006033700000000, -0.0007673400000000, -0.0015537900000000 ] - [ 0.0110251100000000, 0.0012819800000000, -0.0024218600000000 ] - [ -0.0003998900000000, 0.0011281500000000, -0.0025662900000000 ] - [ 0.0009628400000000, 0.0011287600000000, -0.0025687700000000 ] - [ -0.0005298700000000, 0.0011283800000000, -0.0025646900000000 ] - [ 0.0525085300000000, 0.0162029000000000, -0.0341655500000000 ] - [ -0.0075269100000000, 0.0177750500000000, 0.0016902000000000 ] - [ -0.0064733800000000, 0.0177116100000000, 0.0011462700000000 ] - [ -0.0072278400000000, 0.0177862200000000, 0.0015396300000000 ] - [ 0.0061831500000000, -0.0188941800000000, 0.0015179100000000 ] - [ 0.0066319800000000, -0.0178391200000000, 0.0013209900000000 ] - [ 0.0072763500000000, -0.0175624700000000, 0.0019065800000000 ] - [ 0.0066719700000000, -0.0177321400000000, 0.0009939900000000 ] - [ -0.0014229900000000, 0.0006948600000000, -0.0007932700000000 ] - [ -0.0013956400000000, 0.0008283500000000, -0.0023131000000000 ] - [ 0.0002254400000000, 0.0003306900000000, -0.0015333700000000 ] - [ 0.0002257600000000, 0.0012086500000000, -0.0015750000000000 ] - [ 0.0001245400000000, -0.0005865200000000, -0.0026435600000000 ] - [ 0.0001313500000000, -0.0016742100000000, -0.0024954700000000 ] - [ -0.0008419900000000, -0.0014806900000000, -0.0016339100000000 ] - [ -0.0008418300000000, -0.0007689100000000, -0.0035021100000000 ] - [ -0.0072867400000000, -0.0178248700000000, 0.0014464000000000 ] - [ -0.0077396400000000, -0.0167664900000000, 0.0012498400000000 ] - [ -0.0072474200000000, -0.0179313400000000, 0.0017742400000000 ] - [ -0.0066420700000000, -0.0181015300000000, 0.0008606300000000 ] - [ 0.0083134800000000, 0.0169853600000000, 0.0017208400000000 ] - [ 0.0065132800000000, 0.0178982000000000, 0.0012088900000000 ] - [ 0.0079709500000000, 0.0184194900000000, 0.0013162900000000 ] - [ 0.0066287300000000, 0.0178481000000000, 0.0012294800000000 ] - [ 0.0110124200000000, -0.0009437400000000, -0.0014457700000000 ] - [ -0.0006711200000000, -0.0007674700000000, -0.0015544400000000 ] - [ 0.0005662700000000, -0.0007670200000000, -0.0015549000000000 ] - [ -0.0006621100000000, -0.0007666700000000, -0.0015542100000000 ] - [ 0.0011521900000000, 0.0011150200000000, -0.0025709700000000 ] - [ -0.0003615200000000, 0.0011275200000000, -0.0025666300000000 ] - [ 0.0000551500000000, 0.0011315900000000, -0.0025713700000000 ] - [ -0.0003891700000000, 0.0011281600000000, -0.0025659600000000 ] - [ -0.0056152900000000, 0.0186823100000000, 0.0010457100000000 ] - [ -0.0074070500000000, 0.0177672000000000, 0.0015597600000000 ] - [ -0.0059512300000000, 0.0172431800000000, 0.0014521200000000 ] - [ -0.0072921500000000, 0.0178162100000000, 0.0015404200000000 ] - [ 0.0071302000000000, -0.0176389800000000, 0.0004620700000000 ] - [ 0.0066701600000000, -0.0178072500000000, 0.0014190500000000 ] - [ 0.0056215800000000, -0.0172251900000000, 0.0038254400000000 ] - [ 0.0063851300000000, -0.0180939000000000, 0.0010529900000000 ] - [ -0.0004895700000000, 0.0006052500000000, -0.0017321000000000 ] - [ -0.0004912000000000, 0.0009316400000000, -0.0013770500000000 ] - [ 0.0001136500000000, 0.0007051300000000, -0.0013545200000000 ] - [ 0.0001145700000000, 0.0008316600000000, -0.0017536400000000 ] - [ -0.0003606500000000, -0.0007938200000000, -0.0026206400000000 ] - [ -0.0003580500000000, -0.0014577900000000, -0.0025093000000000 ] - [ -0.0005506100000000, -0.0009492600000000, -0.0030992200000000 ] - [ -0.0005529400000000, -0.0013046300000000, -0.0020305000000000 ] - [ -0.0072481400000000, -0.0178562100000000, 0.0013500200000000 ] - [ -0.0067927200000000, -0.0180236400000000, 0.0023129200000000 ] - [ -0.0075321900000000, -0.0175700800000000, 0.0017163400000000 ] - [ -0.0083071600000000, -0.0184388400000000, -0.0010590900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005857400000000, 0.0031271400000000, -0.0052763200000000 ] - [ 0.0017990100000000, -0.0019986100000000, -0.0045758600000000 ] - [ 0.0015882400000000, -0.0021164600000000, -0.0042464700000000 ] - [ 0.0017879000000000, -0.0020113500000000, -0.0045697300000000 ] - [ 0.0005857400000000, 0.0031271400000000, -0.0052763200000000 ] - [ -0.0017990100000000, -0.0019986100000000, -0.0045758600000000 ] - [ -0.0015882400000000, -0.0021164600000000, -0.0042464700000000 ] - [ -0.0017879000000000, -0.0020113500000000, -0.0045697300000000 ] - [ 0.0032477200000000, 0.0017900000000000, -0.0048993200000000 ] - [ 0.0017085100000000, 0.0019392600000000, -0.0045866800000000 ] - [ 0.0017411800000000, 0.0021519700000000, -0.0046361100000000 ] - [ 0.0017112300000000, 0.0020374300000000, -0.0045094500000000 ] - [ -0.0017085100000000, 0.0019392600000000, -0.0045866800000000 ] - [ -0.0032477200000000, 0.0017900000000000, -0.0048993200000000 ] - [ -0.0017112300000000, 0.0020374300000000, -0.0045094500000000 ] - [ -0.0017411800000000, 0.0021519700000000, -0.0046361100000000 ] - [ 0.0023856900000000, -0.0024786300000000, -0.0049456200000000 ] - [ 0.0017960000000000, -0.0020259300000000, -0.0045547900000000 ] - [ 0.0041332100000000, -0.0019771900000000, -0.0078886500000000 ] - [ 0.0018018100000000, -0.0020486700000000, -0.0046325300000000 ] - [ -0.0023856900000000, -0.0024786300000000, -0.0049456200000000 ] - [ -0.0017960000000000, -0.0020259300000000, -0.0045547900000000 ] - [ -0.0041332100000000, -0.0019771900000000, -0.0078886500000000 ] - [ -0.0018018100000000, -0.0020486700000000, -0.0046325300000000 ] - [ 0.0016873400000000, 0.0020030900000000, -0.0046316500000000 ] - [ 0.0017639400000000, 0.0020926100000000, -0.0045882400000000 ] - [ 0.0019815600000000, 0.0021797800000000, -0.0046287400000000 ] - [ 0.0019073000000000, 0.0020705000000000, -0.0046992100000000 ] - [ -0.0017639400000000, 0.0020926100000000, -0.0045882400000000 ] - [ -0.0016873400000000, 0.0020030900000000, -0.0046316500000000 ] - [ -0.0019073000000000, 0.0020705000000000, -0.0046992100000000 ] - [ -0.0019815600000000, 0.0021797800000000, -0.0046287400000000 ] - [ 0.0000000000000000, -0.1499992100000000, -0.0019821600000000 ] - [ 0.0000000000000000, -0.0029449800000000, 0.0010747100000000 ] - [ 0.0000000000000000, -0.0028351000000000, 0.0010067800000000 ] - [ 0.0000000000000000, -0.0026998500000000, 0.0011794900000000 ] - [ 0.0002514900000000, 0.0035986500000000, 0.0013844700000000 ] - [ -0.0002514900000000, 0.0035986500000000, 0.0013844700000000 ] - [ 0.0006625900000000, 0.0025679000000000, 0.0013168400000000 ] - [ -0.0006625900000000, 0.0025679000000000, 0.0013168400000000 ] - [ 0.0000000000000000, 0.0005431600000000, 0.0010821500000000 ] - [ 0.0000000000000000, -0.0026986800000000, 0.0007828300000000 ] - [ 0.0000000000000000, 0.0005361900000000, 0.0005211400000000 ] - [ 0.0000000000000000, -0.0026992900000000, 0.0010366900000000 ] - [ -0.0007177800000000, 0.0026047800000000, -0.0002110200000000 ] - [ 0.0007177800000000, 0.0026047800000000, -0.0002110200000000 ] - [ 0.0007434700000000, 0.0026003900000000, 0.0013525500000000 ] - [ -0.0007434700000000, 0.0026003900000000, 0.0013525500000000 ] - [ 0.0002618800000000, 0.0000135000000000, 0.0094979300000000 ] - [ -0.0049020300000000, 0.0001758600000000, 0.0128412300000000 ] - [ -0.0001356900000000, -0.0001157400000000, 0.0095076300000000 ] - [ -0.0010418600000000, -0.0012378800000000, 0.0102981500000000 ] - [ 0.0049020300000000, 0.0001758600000000, 0.0128412300000000 ] - [ -0.0002618800000000, 0.0000135000000000, 0.0094979300000000 ] - [ 0.0010418600000000, -0.0012378800000000, 0.0102981500000000 ] - [ 0.0001356900000000, -0.0001157400000000, 0.0095076300000000 ] - [ -0.0001320600000000, -0.0000216100000000, 0.0096761900000000 ] - [ 0.0087646700000000, 0.0040926000000000, 0.0116773400000000 ] - [ 0.0000388200000000, 0.0000669700000000, 0.0094242500000000 ] - [ 0.0005227900000000, -0.0000028900000000, 0.0088273300000000 ] - [ -0.0087646700000000, 0.0040926000000000, 0.0116773400000000 ] - [ 0.0001320600000000, -0.0000216100000000, 0.0096761900000000 ] - [ -0.0005227900000000, -0.0000028900000000, 0.0088273300000000 ] - [ -0.0000388200000000, 0.0000669700000000, 0.0094242500000000 ] - [ 0.0065918000000000, 0.0275773300000000, 0.0002511700000000 ] - [ 0.0069771900000000, 0.0178778800000000, 0.0013388500000000 ] - [ 0.0069291800000000, 0.0179801200000000, 0.0011186000000000 ] - [ 0.0068676200000000, 0.0178504600000000, 0.0012442300000000 ] - [ 0.0000000000000000, -0.0018191200000000, -0.0002934100000000 ] - [ 0.0000000000000000, -0.0007577500000000, -0.0015070600000000 ] - [ 0.0000000000000000, -0.0028345600000000, -0.0035693200000000 ] - [ 0.0000000000000000, -0.0008569700000000, -0.0015269500000000 ] - [ 0.0000000000000000, 0.0512610900000000, 0.0392618700000000 ] - [ 0.0000000000000000, 0.0011456800000000, -0.0025448100000000 ] - [ 0.0000000000000000, 0.0015423100000000, -0.0026304400000000 ] - [ 0.0000000000000000, 0.0010985900000000, -0.0025850000000000 ] - [ -0.0065918000000000, 0.0275773300000000, 0.0002511700000000 ] - [ -0.0069771900000000, 0.0178778800000000, 0.0013388500000000 ] - [ -0.0069291800000000, 0.0179801200000000, 0.0011186000000000 ] - [ -0.0068676200000000, 0.0178504600000000, 0.0012442300000000 ] - [ 0.0073517400000000, -0.0182540800000000, 0.0006620600000000 ] - [ 0.0071325900000000, -0.0179171400000000, 0.0013811000000000 ] - [ 0.0062613400000000, -0.0183786000000000, 0.0004229400000000 ] - [ 0.0070896000000000, -0.0178171100000000, 0.0013634200000000 ] - [ 0.0007120300000000, 0.0006960200000000, -0.0019561300000000 ] - [ -0.0007120300000000, 0.0006960200000000, -0.0019561300000000 ] - [ -0.0008905600000000, 0.0016563100000000, -0.0014841400000000 ] - [ 0.0008905600000000, 0.0016563100000000, -0.0014841400000000 ] - [ -0.0005007500000000, -0.0013746300000000, -0.0025904800000000 ] - [ 0.0005007500000000, -0.0013746300000000, -0.0025904800000000 ] - [ 0.0000927400000000, -0.0011345900000000, -0.0026993000000000 ] - [ -0.0000927400000000, -0.0011345900000000, -0.0026993000000000 ] - [ -0.0071325900000000, -0.0179171400000000, 0.0013811000000000 ] - [ -0.0073517400000000, -0.0182540800000000, 0.0006620600000000 ] - [ -0.0070896000000000, -0.0178171100000000, 0.0013634200000000 ] - [ -0.0062613400000000, -0.0183786000000000, 0.0004229400000000 ] - [ 0.0071666300000000, 0.0156566300000000, 0.0010095400000000 ] - [ 0.0070283700000000, 0.0177890900000000, 0.0014729200000000 ] - [ 0.0070008700000000, 0.0173809400000000, 0.0015145800000000 ] - [ 0.0069528500000000, 0.0178216400000000, 0.0013849300000000 ] - [ 0.0000000000000000, 0.0655772900000000, -0.0383493400000000 ] - [ 0.0000000000000000, -0.0007362200000000, -0.0016729600000000 ] - [ 0.0000000000000000, -0.0005425400000000, -0.0016143400000000 ] - [ 0.0000000000000000, -0.0007059000000000, -0.0015891400000000 ] - [ 0.0000000000000000, 0.0013495000000000, -0.0022888900000000 ] - [ 0.0000000000000000, 0.0011159200000000, -0.0025907900000000 ] - [ 0.0000000000000000, -0.0016973400000000, -0.0004871800000000 ] - [ 0.0000000000000000, 0.0011377300000000, -0.0025246000000000 ] - [ -0.0071666300000000, 0.0156566300000000, 0.0010095400000000 ] - [ -0.0070283700000000, 0.0177890900000000, 0.0014729200000000 ] - [ -0.0070008700000000, 0.0173809400000000, 0.0015145800000000 ] - [ -0.0069528500000000, 0.0178216400000000, 0.0013849300000000 ] - [ 0.0078761400000000, -0.0174522600000000, 0.0018096800000000 ] - [ 0.0064903500000000, -0.0177847900000000, 0.0015235400000000 ] - [ 0.0062597800000000, -0.0178008600000000, 0.0024941400000000 ] - [ 0.0069630400000000, -0.0178163700000000, 0.0011492000000000 ] - [ 0.0012510700000000, -0.0000626800000000, -0.0009891800000000 ] - [ -0.0012510700000000, -0.0000626800000000, -0.0009891800000000 ] - [ -0.0001468300000000, 0.0005016100000000, -0.0016863900000000 ] - [ 0.0001468300000000, 0.0005016100000000, -0.0016863900000000 ] - [ 0.0003890900000000, -0.0008331400000000, -0.0031956800000000 ] - [ -0.0003890900000000, -0.0008331400000000, -0.0031956800000000 ] - [ 0.0002141700000000, -0.0009792000000000, -0.0023577600000000 ] - [ -0.0002141700000000, -0.0009792000000000, -0.0023577600000000 ] - [ -0.0064903500000000, -0.0177847900000000, 0.0015235400000000 ] - [ -0.0078761400000000, -0.0174522600000000, 0.0018096800000000 ] - [ -0.0069630400000000, -0.0178163700000000, 0.0011492000000000 ] - [ -0.0062597800000000, -0.0178008600000000, 0.0024941400000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0041761000000000, -0.0072119200000000, -0.0039051600000000 ] - [ 0.0017759300000000, -0.0020569400000000, -0.0045933800000000 ] - [ 0.0019856600000000, -0.0019407900000000, -0.0049204400000000 ] - [ 0.0017876400000000, -0.0020448700000000, -0.0045999700000000 ] - [ -0.0041761000000000, -0.0072119200000000, -0.0039051600000000 ] - [ -0.0017759300000000, -0.0020569400000000, -0.0045933800000000 ] - [ -0.0019856600000000, -0.0019407900000000, -0.0049204400000000 ] - [ -0.0017876400000000, -0.0020448700000000, -0.0045999700000000 ] - [ 0.0003373100000000, 0.0022748300000000, -0.0042565600000000 ] - [ 0.0018669200000000, 0.0021150300000000, -0.0045816900000000 ] - [ 0.0018355000000000, 0.0019028700000000, -0.0045349400000000 ] - [ 0.0018652100000000, 0.0020167200000000, -0.0046607900000000 ] - [ -0.0018669200000000, 0.0021150300000000, -0.0045816900000000 ] - [ -0.0003373100000000, 0.0022748300000000, -0.0042565600000000 ] - [ -0.0018652100000000, 0.0020167200000000, -0.0046607900000000 ] - [ -0.0018355000000000, 0.0019028700000000, -0.0045349400000000 ] - [ 0.0011965200000000, -0.0015916000000000, -0.0042271200000000 ] - [ 0.0017800300000000, -0.0020303900000000, -0.0046145700000000 ] - [ -0.0005492600000000, -0.0020760900000000, -0.0012834400000000 ] - [ 0.0017739400000000, -0.0020077500000000, -0.0045372300000000 ] - [ -0.0011965200000000, -0.0015916000000000, -0.0042271200000000 ] - [ -0.0017800300000000, -0.0020303900000000, -0.0046145700000000 ] - [ 0.0005492600000000, -0.0020760900000000, -0.0012834400000000 ] - [ -0.0017739400000000, -0.0020077500000000, -0.0045372300000000 ] - [ 0.0018885500000000, 0.0020510000000000, -0.0045381200000000 ] - [ 0.0018116800000000, 0.0019608500000000, -0.0045814100000000 ] - [ 0.0015947700000000, 0.0018748700000000, -0.0045408800000000 ] - [ 0.0016700100000000, 0.0019843300000000, -0.0044711600000000 ] - [ -0.0018116800000000, 0.0019608500000000, -0.0045814100000000 ] - [ -0.0018885500000000, 0.0020510000000000, -0.0045381200000000 ] - [ -0.0016700100000000, 0.0019843300000000, -0.0044711600000000 ] - [ -0.0015947700000000, 0.0018748700000000, -0.0045408800000000 ] - [ 0.0000000000000000, 0.1436412100000000, 0.0084469600000000 ] - [ 0.0000000000000000, -0.0025444900000000, 0.0009623700000000 ] - [ 0.0000000000000000, -0.0026570500000000, 0.0010256900000000 ] - [ 0.0000000000000000, -0.0027902100000000, 0.0008534900000000 ] - [ -0.0002530200000000, 0.0018881200000000, 0.0006526700000000 ] - [ 0.0002530200000000, 0.0018881200000000, 0.0006526700000000 ] - [ -0.0006626500000000, 0.0029169300000000, 0.0007183600000000 ] - [ 0.0006626500000000, 0.0029169300000000, 0.0007183600000000 ] - [ 0.0000000000000000, -0.0060219700000000, 0.0009621200000000 ] - [ 0.0000000000000000, -0.0027898800000000, 0.0012504500000000 ] - [ 0.0000000000000000, -0.0060278500000000, 0.0015273500000000 ] - [ 0.0000000000000000, -0.0027893500000000, 0.0009941700000000 ] - [ 0.0007180400000000, 0.0028820900000000, 0.0022413100000000 ] - [ -0.0007180400000000, 0.0028820900000000, 0.0022413100000000 ] - [ -0.0007392700000000, 0.0028784700000000, 0.0006790500000000 ] - [ 0.0007392700000000, 0.0028784700000000, 0.0006790500000000 ] - [ -0.0002620600000000, -0.0000142200000000, 0.0095123700000000 ] - [ 0.0048910400000000, -0.0001842700000000, 0.0061752400000000 ] - [ 0.0001399700000000, 0.0001176400000000, 0.0095038400000000 ] - [ 0.0010473400000000, 0.0012667400000000, 0.0087032600000000 ] - [ -0.0048910400000000, -0.0001842700000000, 0.0061752400000000 ] - [ 0.0002620600000000, -0.0000142200000000, 0.0095123700000000 ] - [ -0.0010473400000000, 0.0012667400000000, 0.0087032600000000 ] - [ -0.0001399700000000, 0.0001176400000000, 0.0095038400000000 ] - [ 0.0001308700000000, 0.0000200000000000, 0.0093365900000000 ] - [ -0.0087119600000000, -0.0040663200000000, 0.0073331900000000 ] - [ -0.0000383400000000, -0.0000681200000000, 0.0095877500000000 ] - [ -0.0005190600000000, 0.0000018900000000, 0.0101819200000000 ] - [ 0.0087119600000000, -0.0040663200000000, 0.0073331900000000 ] - [ -0.0001308700000000, 0.0000200000000000, 0.0093365900000000 ] - [ 0.0005190600000000, 0.0000018900000000, 0.0101819200000000 ] - [ 0.0000383400000000, -0.0000681200000000, 0.0095877500000000 ] - [ 0.0070119300000000, 0.0080904500000000, 0.0022698900000000 ] - [ 0.0069409200000000, 0.0177845800000000, 0.0014253600000000 ] - [ 0.0069892600000000, 0.0176837000000000, 0.0016470200000000 ] - [ 0.0070521300000000, 0.0178117600000000, 0.0015219300000000 ] - [ 0.0000000000000000, 0.0002810400000000, -0.0028237600000000 ] - [ 0.0000000000000000, -0.0007815400000000, -0.0016050700000000 ] - [ 0.0000000000000000, 0.0012863800000000, 0.0004321200000000 ] - [ 0.0000000000000000, -0.0006807900000000, -0.0015829300000000 ] - [ 0.0000000000000000, -0.0506601200000000, -0.0462974000000000 ] - [ 0.0000000000000000, 0.0011074300000000, -0.0025849600000000 ] - [ 0.0000000000000000, 0.0007132400000000, -0.0025013200000000 ] - [ 0.0000000000000000, 0.0011548100000000, -0.0025430500000000 ] - [ -0.0070119300000000, 0.0080904500000000, 0.0022698900000000 ] - [ -0.0069409200000000, 0.0177845800000000, 0.0014253600000000 ] - [ -0.0069892600000000, 0.0176837000000000, 0.0016470200000000 ] - [ -0.0070521300000000, 0.0178117600000000, 0.0015219300000000 ] - [ 0.0065649600000000, -0.0174176600000000, 0.0021058600000000 ] - [ 0.0067854200000000, -0.0177472600000000, 0.0013835500000000 ] - [ 0.0076587300000000, -0.0172868200000000, 0.0023403600000000 ] - [ 0.0068306000000000, -0.0178469500000000, 0.0014025800000000 ] - [ -0.0007220700000000, 0.0008370700000000, -0.0011490700000000 ] - [ 0.0007220700000000, 0.0008370700000000, -0.0011490700000000 ] - [ 0.0008911300000000, -0.0001186400000000, -0.0016255000000000 ] - [ -0.0008911300000000, -0.0001186400000000, -0.0016255000000000 ] - [ 0.0005026700000000, -0.0008781900000000, -0.0025396500000000 ] - [ -0.0005026700000000, -0.0008781900000000, -0.0025396500000000 ] - [ -0.0000940200000000, -0.0011198800000000, -0.0024294100000000 ] - [ 0.0000940200000000, -0.0011198800000000, -0.0024294100000000 ] - [ -0.0067854200000000, -0.0177472600000000, 0.0013835500000000 ] - [ -0.0065649600000000, -0.0174176600000000, 0.0021058600000000 ] - [ -0.0068306000000000, -0.0178469500000000, 0.0014025800000000 ] - [ -0.0076587300000000, -0.0172868200000000, 0.0023403600000000 ] - [ 0.0067608400000000, 0.0200223100000000, 0.0017552200000000 ] - [ 0.0068918400000000, 0.0178733200000000, 0.0012935400000000 ] - [ 0.0069161500000000, 0.0182787700000000, 0.0012476600000000 ] - [ 0.0069657900000000, 0.0178403500000000, 0.0013803700000000 ] - [ 0.0000000000000000, -0.0645349300000000, 0.0332770800000000 ] - [ 0.0000000000000000, -0.0008016800000000, -0.0014384900000000 ] - [ 0.0000000000000000, -0.0009931300000000, -0.0014982300000000 ] - [ 0.0000000000000000, -0.0008315600000000, -0.0015215700000000 ] - [ 0.0000000000000000, 0.0009052400000000, -0.0028499500000000 ] - [ 0.0000000000000000, 0.0011378100000000, -0.0025393300000000 ] - [ 0.0000000000000000, 0.0039449600000000, -0.0046407400000000 ] - [ 0.0000000000000000, 0.0011156800000000, -0.0026057300000000 ] - [ -0.0067608400000000, 0.0200223100000000, 0.0017552200000000 ] - [ -0.0068918400000000, 0.0178733200000000, 0.0012935400000000 ] - [ -0.0069161500000000, 0.0182787700000000, 0.0012476600000000 ] - [ -0.0069657900000000, 0.0178403500000000, 0.0013803700000000 ] - [ 0.0060624900000000, -0.0182085100000000, 0.0009579200000000 ] - [ 0.0074262100000000, -0.0178787200000000, 0.0012423300000000 ] - [ 0.0076589100000000, -0.0178603900000000, 0.0002771200000000 ] - [ 0.0069564900000000, -0.0178461000000000, 0.0016167100000000 ] - [ -0.0012401700000000, 0.0015924400000000, -0.0021179100000000 ] - [ 0.0012401700000000, 0.0015924400000000, -0.0021179100000000 ] - [ 0.0001476900000000, 0.0010354800000000, -0.0014244500000000 ] - [ -0.0001476900000000, 0.0010354800000000, -0.0014244500000000 ] - [ -0.0003894900000000, -0.0014176000000000, -0.0019363200000000 ] - [ 0.0003894900000000, -0.0014176000000000, -0.0019363200000000 ] - [ -0.0002150800000000, -0.0012742300000000, -0.0027734400000000 ] - [ 0.0002150800000000, -0.0012742300000000, -0.0027734400000000 ] - [ -0.0074262100000000, -0.0178787200000000, 0.0012423300000000 ] - [ -0.0060624900000000, -0.0182085100000000, 0.0009579200000000 ] - [ -0.0069564900000000, -0.0178461000000000, 0.0016167100000000 ] - [ -0.0076589100000000, -0.0178603900000000, 0.0002771200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006978800000000, -0.0007066800000000, -0.0068348100000000 ] - [ 0.0018092200000000, -0.0020716900000000, -0.0046810100000000 ] - [ 0.0017681900000000, -0.0019876200000000, -0.0043673300000000 ] - [ 0.0018010700000000, -0.0020275900000000, -0.0045444300000000 ] - [ -0.0006978800000000, -0.0007066800000000, -0.0068348100000000 ] - [ -0.0018092200000000, -0.0020716900000000, -0.0046810100000000 ] - [ -0.0017681900000000, -0.0019876200000000, -0.0043673300000000 ] - [ -0.0018010700000000, -0.0020275900000000, -0.0045444300000000 ] - [ 0.0013691800000000, 0.0020117700000000, -0.0075749700000000 ] - [ 0.0019758100000000, 0.0020390300000000, -0.0048956900000000 ] - [ 0.0018174500000000, 0.0018563000000000, -0.0042256700000000 ] - [ 0.0016940300000000, 0.0020753400000000, -0.0044315300000000 ] - [ -0.0019758100000000, 0.0020390300000000, -0.0048956900000000 ] - [ -0.0013691800000000, 0.0020117700000000, -0.0075749700000000 ] - [ -0.0016940300000000, 0.0020753400000000, -0.0044315300000000 ] - [ -0.0018174500000000, 0.0018563000000000, -0.0042256700000000 ] - [ 0.0019292000000000, 0.0000256600000000, -0.0021307100000000 ] - [ 0.0017548100000000, -0.0020034900000000, -0.0045760200000000 ] - [ 0.0004333500000000, -0.0022296700000000, -0.0030125100000000 ] - [ 0.0017932900000000, -0.0020446700000000, -0.0045726800000000 ] - [ -0.0019292000000000, 0.0000256600000000, -0.0021307100000000 ] - [ -0.0017548100000000, -0.0020034900000000, -0.0045760200000000 ] - [ -0.0004333500000000, -0.0022296700000000, -0.0030125100000000 ] - [ -0.0017932900000000, -0.0020446700000000, -0.0045726800000000 ] - [ 0.0017096200000000, 0.0020247300000000, -0.0044797300000000 ] - [ 0.0017972600000000, 0.0020589100000000, -0.0045446800000000 ] - [ 0.0022351000000000, 0.0019348100000000, -0.0044369700000000 ] - [ 0.0016759700000000, 0.0019879700000000, -0.0044875300000000 ] - [ -0.0017972600000000, 0.0020589100000000, -0.0045446800000000 ] - [ -0.0017096200000000, 0.0020247300000000, -0.0044797300000000 ] - [ -0.0016759700000000, 0.0019879700000000, -0.0044875300000000 ] - [ -0.0022351000000000, 0.0019348100000000, -0.0044369700000000 ] - [ 0.0000000000000000, -0.0076867900000000, -0.1462743000000000 ] - [ 0.0000000000000000, -0.0026857300000000, 0.0006334600000000 ] - [ 0.0000000000000000, -0.0027521000000000, 0.0018567000000000 ] - [ 0.0000000000000000, -0.0025799300000000, 0.0013438000000000 ] - [ -0.0002027600000000, 0.0023798200000000, 0.0002970900000000 ] - [ 0.0002027600000000, 0.0023798200000000, 0.0002970900000000 ] - [ 0.0006478100000000, 0.0024437900000000, 0.0014929300000000 ] - [ -0.0006478100000000, 0.0024437900000000, 0.0014929300000000 ] - [ 0.0000000000000000, -0.0032438800000000, 0.0027574000000000 ] - [ 0.0000000000000000, -0.0027218100000000, 0.0011462200000000 ] - [ 0.0000000000000000, -0.0026851000000000, 0.0027614600000000 ] - [ 0.0000000000000000, -0.0029750700000000, 0.0011477500000000 ] - [ 0.0003272400000000, 0.0024030600000000, 0.0015918200000000 ] - [ -0.0003272400000000, 0.0024030600000000, 0.0015918200000000 ] - [ -0.0004882700000000, 0.0039657600000000, 0.0015922100000000 ] - [ 0.0004882700000000, 0.0039657600000000, 0.0015922100000000 ] - [ 0.0003011400000000, 0.0001523000000000, 0.0094390000000000 ] - [ -0.0028126100000000, 0.0000035800000000, 0.0119698100000000 ] - [ -0.0009621300000000, -0.0004947100000000, 0.0096116300000000 ] - [ 0.0012993900000000, -0.0031261100000000, 0.0130235500000000 ] - [ 0.0028126100000000, 0.0000035800000000, 0.0119698100000000 ] - [ -0.0003011400000000, 0.0001523000000000, 0.0094390000000000 ] - [ -0.0012993900000000, -0.0031261100000000, 0.0130235500000000 ] - [ 0.0009621300000000, -0.0004947100000000, 0.0096116300000000 ] - [ 0.0001779400000000, 0.0000469800000000, 0.0091982900000000 ] - [ -0.0053809100000000, 0.0012518900000000, 0.0047301700000000 ] - [ 0.0001114000000000, 0.0000497400000000, 0.0097274400000000 ] - [ -0.0001135100000000, 0.0002241800000000, 0.0105411000000000 ] - [ 0.0053809100000000, 0.0012518900000000, 0.0047301700000000 ] - [ -0.0001779400000000, 0.0000469800000000, 0.0091982900000000 ] - [ 0.0001135100000000, 0.0002241800000000, 0.0105411000000000 ] - [ -0.0001114000000000, 0.0000497400000000, 0.0097274400000000 ] - [ 0.0439816500000000, 0.0176583300000000, 0.0364670800000000 ] - [ 0.0070589500000000, 0.0177855000000000, 0.0015889300000000 ] - [ 0.0069976300000000, 0.0180595300000000, 0.0007235800000000 ] - [ 0.0068574200000000, 0.0178185600000000, 0.0012101400000000 ] - [ 0.0000000000000000, -0.0012598500000000, -0.0010503300000000 ] - [ 0.0000000000000000, -0.0004672400000000, -0.0013039600000000 ] - [ 0.0000000000000000, -0.0004664400000000, -0.0017753000000000 ] - [ 0.0000000000000000, -0.0007641700000000, -0.0016126300000000 ] - [ 0.0000000000000000, 0.0412308800000000, 0.0449812000000000 ] - [ 0.0000000000000000, 0.0011279700000000, -0.0024304500000000 ] - [ 0.0000000000000000, 0.0013056500000000, -0.0031369000000000 ] - [ 0.0000000000000000, 0.0010244000000000, -0.0028547400000000 ] - [ -0.0439816500000000, 0.0176583300000000, 0.0364670800000000 ] - [ -0.0070589500000000, 0.0177855000000000, 0.0015889300000000 ] - [ -0.0069976300000000, 0.0180595300000000, 0.0007235800000000 ] - [ -0.0068574200000000, 0.0178185600000000, 0.0012101400000000 ] - [ 0.0078805300000000, -0.0166229700000000, 0.0010733300000000 ] - [ 0.0070485000000000, -0.0177346100000000, 0.0016944600000000 ] - [ 0.0064177300000000, -0.0181683500000000, 0.0005035900000000 ] - [ 0.0069901900000000, -0.0177881900000000, 0.0011969400000000 ] - [ 0.0025392200000000, 0.0010894800000000, -0.0032340600000000 ] - [ -0.0025392200000000, 0.0010894800000000, -0.0032340600000000 ] - [ -0.0009325400000000, 0.0010613700000000, -0.0018899700000000 ] - [ 0.0009325400000000, 0.0010613700000000, -0.0018899700000000 ] - [ -0.0007076800000000, -0.0017614200000000, -0.0024884100000000 ] - [ 0.0007076800000000, -0.0017614200000000, -0.0024884100000000 ] - [ 0.0001615100000000, -0.0009027800000000, -0.0031209900000000 ] - [ -0.0001615100000000, -0.0009027800000000, -0.0031209900000000 ] - [ -0.0070485000000000, -0.0177346100000000, 0.0016944600000000 ] - [ -0.0078805300000000, -0.0166229700000000, 0.0010733300000000 ] - [ -0.0069901900000000, -0.0177881900000000, 0.0011969400000000 ] - [ -0.0064177300000000, -0.0181683500000000, 0.0005035900000000 ] - [ 0.0087562900000000, 0.0162962500000000, 0.0004538300000000 ] - [ 0.0069428700000000, 0.0178223400000000, 0.0013354000000000 ] - [ 0.0071498300000000, 0.0182419200000000, 0.0011519400000000 ] - [ 0.0069023000000000, 0.0179641800000000, 0.0013290000000000 ] - [ 0.0000000000000000, -0.0358417200000000, 0.0300657100000000 ] - [ 0.0000000000000000, -0.0008699900000000, -0.0013720800000000 ] - [ 0.0000000000000000, -0.0007592700000000, -0.0021819900000000 ] - [ 0.0000000000000000, -0.0007541000000000, -0.0016987000000000 ] - [ 0.0000000000000000, 0.0011472500000000, -0.0030263500000000 ] - [ 0.0000000000000000, 0.0011862600000000, -0.0025080400000000 ] - [ 0.0000000000000000, 0.0009678700000000, -0.0030927600000000 ] - [ 0.0000000000000000, 0.0010761100000000, -0.0026163400000000 ] - [ -0.0087562900000000, 0.0162962500000000, 0.0004538300000000 ] - [ -0.0069428700000000, 0.0178223400000000, 0.0013354000000000 ] - [ -0.0071498300000000, 0.0182419200000000, 0.0011519400000000 ] - [ -0.0069023000000000, 0.0179641800000000, 0.0013290000000000 ] - [ 0.0066471400000000, -0.0185806700000000, 0.0021778900000000 ] - [ 0.0074242800000000, -0.0177652500000000, 0.0014448900000000 ] - [ 0.0068651200000000, -0.0180778000000000, 0.0008843900000000 ] - [ 0.0068046900000000, -0.0181869000000000, 0.0011784400000000 ] - [ -0.0007153300000000, 0.0012798800000000, -0.0015229200000000 ] - [ 0.0007153300000000, 0.0012798800000000, -0.0015229200000000 ] - [ -0.0002582100000000, 0.0007135500000000, -0.0017835500000000 ] - [ 0.0002582100000000, 0.0007135500000000, -0.0017835500000000 ] - [ -0.0002163800000000, -0.0016395300000000, -0.0021566600000000 ] - [ 0.0002163800000000, -0.0016395300000000, -0.0021566600000000 ] - [ 0.0000837100000000, -0.0010824300000000, -0.0025154700000000 ] - [ -0.0000837100000000, -0.0010824300000000, -0.0025154700000000 ] - [ -0.0074242800000000, -0.0177652500000000, 0.0014448900000000 ] - [ -0.0066471400000000, -0.0185806700000000, 0.0021778900000000 ] - [ -0.0068046900000000, -0.0181869000000000, 0.0011784400000000 ] - [ -0.0068651200000000, -0.0180778000000000, 0.0008843900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0028811800000000, -0.0033579200000000, -0.0023348000000000 ] - [ 0.0017642900000000, -0.0019862300000000, -0.0044928300000000 ] - [ 0.0018030700000000, -0.0020716400000000, -0.0048031200000000 ] - [ 0.0017710600000000, -0.0020297600000000, -0.0046295400000000 ] - [ -0.0028811800000000, -0.0033579200000000, -0.0023348000000000 ] - [ -0.0017642900000000, -0.0019862300000000, -0.0044928300000000 ] - [ -0.0018030700000000, -0.0020716400000000, -0.0048031200000000 ] - [ -0.0017710600000000, -0.0020297600000000, -0.0046295400000000 ] - [ 0.0022010800000000, 0.0020484900000000, -0.0015942800000000 ] - [ 0.0015974500000000, 0.0020178100000000, -0.0042782100000000 ] - [ 0.0017560100000000, 0.0022019900000000, -0.0049493600000000 ] - [ 0.0018799300000000, 0.0019820100000000, -0.0047430300000000 ] - [ -0.0015974500000000, 0.0020178100000000, -0.0042782100000000 ] - [ -0.0022010800000000, 0.0020484900000000, -0.0015942800000000 ] - [ -0.0018799300000000, 0.0019820100000000, -0.0047430300000000 ] - [ -0.0017560100000000, 0.0022019900000000, -0.0049493600000000 ] - [ 0.0016589200000000, -0.0040828700000000, -0.0070351700000000 ] - [ 0.0018194900000000, -0.0020545500000000, -0.0045984400000000 ] - [ 0.0031372100000000, -0.0018171900000000, -0.0061592000000000 ] - [ 0.0017797400000000, -0.0020129400000000, -0.0046012400000000 ] - [ -0.0016589200000000, -0.0040828700000000, -0.0070351700000000 ] - [ -0.0018194900000000, -0.0020545500000000, -0.0045984400000000 ] - [ -0.0031372100000000, -0.0018171900000000, -0.0061592000000000 ] - [ -0.0017797400000000, -0.0020129400000000, -0.0046012400000000 ] - [ 0.0018630000000000, 0.0020334900000000, -0.0046943700000000 ] - [ 0.0017761400000000, 0.0019976800000000, -0.0046291000000000 ] - [ 0.0013382500000000, 0.0021238400000000, -0.0047373700000000 ] - [ 0.0018977500000000, 0.0020698000000000, -0.0046865400000000 ] - [ -0.0017761400000000, 0.0019976800000000, -0.0046291000000000 ] - [ -0.0018630000000000, 0.0020334900000000, -0.0046943700000000 ] - [ -0.0018977500000000, 0.0020698000000000, -0.0046865400000000 ] - [ -0.0013382500000000, 0.0021238400000000, -0.0047373700000000 ] - [ 0.0000000000000000, 0.0028003100000000, 0.1488711800000000 ] - [ 0.0000000000000000, -0.0027991900000000, 0.0014019000000000 ] - [ 0.0000000000000000, -0.0027332400000000, 0.0001824500000000 ] - [ 0.0000000000000000, -0.0029070300000000, 0.0006897200000000 ] - [ 0.0002020600000000, 0.0031080500000000, 0.0017300800000000 ] - [ -0.0002020600000000, 0.0031080500000000, 0.0017300800000000 ] - [ -0.0006474200000000, 0.0030398100000000, 0.0005296600000000 ] - [ 0.0006474200000000, 0.0030398100000000, 0.0005296600000000 ] - [ 0.0000000000000000, -0.0022373500000000, -0.0007219600000000 ] - [ 0.0000000000000000, -0.0027660100000000, 0.0008855800000000 ] - [ 0.0000000000000000, -0.0028044100000000, -0.0007174900000000 ] - [ 0.0000000000000000, -0.0025089200000000, 0.0008867500000000 ] - [ -0.0003364400000000, 0.0030752000000000, 0.0004371100000000 ] - [ 0.0003364400000000, 0.0030752000000000, 0.0004371100000000 ] - [ 0.0004954500000000, 0.0015131400000000, 0.0004379600000000 ] - [ -0.0004954500000000, 0.0015131400000000, 0.0004379600000000 ] - [ -0.0003007100000000, -0.0001519200000000, 0.0095757300000000 ] - [ 0.0028003400000000, -0.0000138900000000, 0.0070486600000000 ] - [ 0.0009664600000000, 0.0004969200000000, 0.0094035000000000 ] - [ -0.0012839000000000, 0.0031551400000000, 0.0059791000000000 ] - [ -0.0028003400000000, -0.0000138900000000, 0.0070486600000000 ] - [ 0.0003007100000000, -0.0001519200000000, 0.0095757300000000 ] - [ 0.0012839000000000, 0.0031551400000000, 0.0059791000000000 ] - [ -0.0009664600000000, 0.0004969200000000, 0.0094035000000000 ] - [ -0.0001786600000000, -0.0000472300000000, 0.0098179000000000 ] - [ 0.0053778200000000, -0.0012593700000000, 0.0142824400000000 ] - [ -0.0001119100000000, -0.0000493400000000, 0.0092867100000000 ] - [ 0.0001142600000000, -0.0002238800000000, 0.0084729500000000 ] - [ -0.0053778200000000, -0.0012593700000000, 0.0142824400000000 ] - [ 0.0001786600000000, -0.0000472300000000, 0.0098179000000000 ] - [ -0.0001142600000000, -0.0002238800000000, 0.0084729500000000 ] - [ 0.0001119100000000, -0.0000493400000000, 0.0092867100000000 ] - [ -0.0289315500000000, 0.0179523900000000, -0.0332286500000000 ] - [ 0.0068656200000000, 0.0178799000000000, 0.0011791300000000 ] - [ 0.0069277800000000, 0.0176063800000000, 0.0020463600000000 ] - [ 0.0070683100000000, 0.0178465900000000, 0.0015599400000000 ] - [ 0.0000000000000000, -0.0002603300000000, -0.0020931000000000 ] - [ 0.0000000000000000, -0.0010645200000000, -0.0018140200000000 ] - [ 0.0000000000000000, -0.0010746000000000, -0.0013664300000000 ] - [ 0.0000000000000000, -0.0007655300000000, -0.0015050000000000 ] - [ 0.0000000000000000, -0.0405022100000000, -0.0510243300000000 ] - [ 0.0000000000000000, 0.0011170300000000, -0.0027068400000000 ] - [ 0.0000000000000000, 0.0009419700000000, -0.0020015300000000 ] - [ 0.0000000000000000, 0.0012202200000000, -0.0022804900000000 ] - [ 0.0289315500000000, 0.0179523900000000, -0.0332286500000000 ] - [ -0.0068656200000000, 0.0178799000000000, 0.0011791300000000 ] - [ -0.0069277800000000, 0.0176063800000000, 0.0020463600000000 ] - [ -0.0070683100000000, 0.0178465900000000, 0.0015599400000000 ] - [ 0.0060426100000000, -0.0190436800000000, 0.0016974300000000 ] - [ 0.0068773100000000, -0.0179303300000000, 0.0010739000000000 ] - [ 0.0075063800000000, -0.0174963900000000, 0.0022653600000000 ] - [ 0.0069359900000000, -0.0178766300000000, 0.0015733100000000 ] - [ -0.0025480000000000, 0.0004352000000000, 0.0001134600000000 ] - [ 0.0025480000000000, 0.0004352000000000, 0.0001134600000000 ] - [ 0.0009330200000000, 0.0004707400000000, -0.0012276100000000 ] - [ -0.0009330200000000, 0.0004707400000000, -0.0012276100000000 ] - [ 0.0007031500000000, -0.0004881500000000, -0.0026534900000000 ] - [ -0.0007031500000000, -0.0004881500000000, -0.0026534900000000 ] - [ -0.0001635500000000, -0.0013394600000000, -0.0020151600000000 ] - [ 0.0001635500000000, -0.0013394600000000, -0.0020151600000000 ] - [ -0.0068773100000000, -0.0179303300000000, 0.0010739000000000 ] - [ -0.0060426100000000, -0.0190436800000000, 0.0016974300000000 ] - [ -0.0069359900000000, -0.0178766300000000, 0.0015733100000000 ] - [ -0.0075063800000000, -0.0174963900000000, 0.0022653600000000 ] - [ 0.0051705200000000, 0.0193835500000000, 0.0023175400000000 ] - [ 0.0069844600000000, 0.0178423600000000, 0.0014350200000000 ] - [ 0.0067733600000000, 0.0174215400000000, 0.0016148800000000 ] - [ 0.0070230200000000, 0.0176998100000000, 0.0014407200000000 ] - [ 0.0000000000000000, 0.0353058600000000, -0.0335035600000000 ] - [ 0.0000000000000000, -0.0006594100000000, -0.0017463700000000 ] - [ 0.0000000000000000, -0.0007692100000000, -0.0009354900000000 ] - [ 0.0000000000000000, -0.0007754300000000, -0.0014181700000000 ] - [ 0.0000000000000000, 0.0010987300000000, -0.0021227300000000 ] - [ 0.0000000000000000, 0.0010593000000000, -0.0026290300000000 ] - [ 0.0000000000000000, 0.0012786700000000, -0.0020500000000000 ] - [ 0.0000000000000000, 0.0011684700000000, -0.0025211100000000 ] - [ -0.0051705200000000, 0.0193835500000000, 0.0023175400000000 ] - [ -0.0069844600000000, 0.0178423600000000, 0.0014350200000000 ] - [ -0.0067733600000000, 0.0174215400000000, 0.0016148800000000 ] - [ -0.0070230200000000, 0.0176998100000000, 0.0014407200000000 ] - [ 0.0072913200000000, -0.0170885700000000, 0.0006108700000000 ] - [ 0.0064988300000000, -0.0178983600000000, 0.0013244200000000 ] - [ 0.0070582900000000, -0.0175829100000000, 0.0018942400000000 ] - [ 0.0071196700000000, -0.0174775300000000, 0.0015905000000000 ] - [ 0.0007216800000000, 0.0002452700000000, -0.0015946000000000 ] - [ -0.0007216800000000, 0.0002452700000000, -0.0015946000000000 ] - [ 0.0002581300000000, 0.0008170000000000, -0.0013332700000000 ] - [ -0.0002581300000000, 0.0008170000000000, -0.0013332700000000 ] - [ 0.0002158300000000, -0.0006022600000000, -0.0029811500000000 ] - [ -0.0002158300000000, -0.0006022600000000, -0.0029811500000000 ] - [ -0.0000806400000000, -0.0011626700000000, -0.0026183300000000 ] - [ 0.0000806400000000, -0.0011626700000000, -0.0026183300000000 ] - [ -0.0064988300000000, -0.0178983600000000, 0.0013244200000000 ] - [ -0.0072913200000000, -0.0170885700000000, 0.0006108700000000 ] - [ -0.0071196700000000, -0.0174775300000000, 0.0015905000000000 ] - [ -0.0070582900000000, -0.0175829100000000, 0.0018942400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020810700000000, -0.0021854300000000, -0.0045581700000000 ] - [ 0.0009696000000000, -0.0010923400000000, -0.0060323300000000 ] - [ 0.0021372400000000, -0.0021536200000000, -0.0046162800000000 ] - [ 0.0000735500000000, -0.0017854100000000, -0.0031066900000000 ] - [ -0.0015255100000000, -0.0018909600000000, -0.0044668100000000 ] - [ -0.0013739000000000, -0.0009088300000000, -0.0053227500000000 ] - [ -0.0014783500000000, -0.0020793400000000, -0.0047071700000000 ] - [ -0.0004944800000000, -0.0021507900000000, -0.0027542000000000 ] - [ 0.0022054000000000, 0.0031485200000000, -0.0038423600000000 ] - [ 0.0020497700000000, 0.0021601700000000, -0.0047039800000000 ] - [ 0.0030858100000000, 0.0019008000000000, -0.0064249400000000 ] - [ 0.0020969500000000, 0.0019736900000000, -0.0044639100000000 ] - [ -0.0026107800000000, 0.0029794400000000, -0.0031312500000000 ] - [ -0.0014941400000000, 0.0018670100000000, -0.0046121800000000 ] - [ -0.0035146200000000, 0.0022642900000000, -0.0060614100000000 ] - [ -0.0014382300000000, 0.0018991100000000, -0.0045539400000000 ] - [ 0.0020332100000000, -0.0021053700000000, -0.0045914500000000 ] - [ 0.0014958100000000, -0.0020140600000000, -0.0047059500000000 ] - [ 0.0020844700000000, -0.0020966000000000, -0.0045498200000000 ] - [ 0.0010085400000000, -0.0023609300000000, -0.0052573500000000 ] - [ -0.0016206300000000, -0.0019394300000000, -0.0046099500000000 ] - [ -0.0018575500000000, -0.0023307000000000, -0.0047365000000000 ] - [ -0.0013225000000000, -0.0017135700000000, -0.0044651300000000 ] - [ -0.0017571900000000, -0.0020881800000000, -0.0046699000000000 ] - [ 0.0017155100000000, 0.0017205500000000, -0.0044307700000000 ] - [ 0.0019551400000000, 0.0021130100000000, -0.0045602100000000 ] - [ 0.0018172900000000, 0.0019632900000000, -0.0045011500000000 ] - [ 0.0022517200000000, 0.0023389600000000, -0.0047061400000000 ] - [ -0.0020777200000000, 0.0020394900000000, -0.0044623700000000 ] - [ -0.0015418100000000, 0.0019466700000000, -0.0045782100000000 ] - [ -0.0025760800000000, 0.0017025100000000, -0.0039156200000000 ] - [ -0.0014908900000000, 0.0019556300000000, -0.0046208900000000 ] - [ 0.0007169200000000, -0.0024805000000000, 0.0013194200000000 ] - [ -0.0019853100000000, -0.0076184300000000, -0.0017815100000000 ] - [ 0.0015987800000000, -0.0028800600000000, 0.0000533500000000 ] - [ 0.0011967500000000, -0.0037742600000000, 0.0023111400000000 ] - [ -0.0019928900000000, -0.0021756600000000, 0.0038314300000000 ] - [ 0.0007177900000000, 0.0030028200000000, 0.0007175600000000 ] - [ 0.0011467300000000, 0.0016835000000000, -0.0002722300000000 ] - [ 0.0015973700000000, 0.0026029300000000, 0.0019815900000000 ] - [ 0.0008941700000000, -0.0028757200000000, 0.0011953200000000 ] - [ -0.0004224200000000, 0.0059609000000000, -0.0043411000000000 ] - [ 0.0007883200000000, -0.0027042000000000, 0.0011303700000000 ] - [ -0.0008949700000000, -0.0022251800000000, 0.0009039000000000 ] - [ -0.0004316400000000, 0.0115126100000000, 0.0064172200000000 ] - [ 0.0008933500000000, 0.0026109900000000, 0.0008392900000000 ] - [ -0.0008970400000000, 0.0032647700000000, 0.0011315900000000 ] - [ 0.0007893500000000, 0.0027794800000000, 0.0009068800000000 ] - [ -0.0258825900000000, -0.0057169400000000, 0.0096584400000000 ] - [ 0.0016952100000000, 0.0000879800000000, 0.0095056100000000 ] - [ -0.0022532500000000, 0.0000804300000000, 0.0095072400000000 ] - [ 0.0013693600000000, 0.0000347500000000, 0.0095065200000000 ] - [ 0.0056337900000000, -0.0018932200000000, 0.0099361400000000 ] - [ 0.0056017200000000, -0.0018904200000000, 0.0090715300000000 ] - [ 0.0006275000000000, 0.0001507300000000, 0.0094597800000000 ] - [ 0.0006292500000000, 0.0001500900000000, 0.0095553700000000 ] - [ -0.0028643100000000, 0.0014067800000000, 0.0094972700000000 ] - [ 0.0013728900000000, 0.0001398000000000, 0.0095068800000000 ] - [ -0.0028642200000000, -0.0025655900000000, 0.0095121100000000 ] - [ 0.0013725100000000, 0.0002146300000000, 0.0095062100000000 ] - [ 0.0004668900000000, 0.0003758600000000, 0.0102605200000000 ] - [ 0.0004683200000000, 0.0003751400000000, 0.0087560300000000 ] - [ 0.0004643300000000, 0.0001225800000000, 0.0090459200000000 ] - [ 0.0004714800000000, 0.0001215500000000, 0.0099632100000000 ] - [ 0.0064222000000000, 0.0178620500000000, 0.0010019700000000 ] - [ 0.0078708900000000, 0.0182933200000000, 0.0026070500000000 ] - [ 0.0058009200000000, 0.0179544100000000, 0.0011420800000000 ] - [ 0.0087877200000000, 0.0182393800000000, 0.0011548600000000 ] - [ -0.0007643500000000, -0.0007718100000000, -0.0016647200000000 ] - [ 0.0006558600000000, -0.0010948600000000, -0.0008995700000000 ] - [ -0.0016625300000000, -0.0003652100000000, -0.0012653600000000 ] - [ 0.0060346900000000, -0.0004627300000000, 0.0039604300000000 ] - [ -0.0008603400000000, 0.0009804800000000, -0.0028456500000000 ] - [ 0.0028418100000000, 0.0015294200000000, -0.0018857200000000 ] - [ -0.0006745700000000, 0.0011300600000000, -0.0023360500000000 ] - [ 0.0001066300000000, 0.0018671100000000, -0.0037734100000000 ] - [ -0.0071819200000000, 0.0177791300000000, 0.0015955000000000 ] - [ -0.0074795800000000, 0.0190481600000000, 0.0028725900000000 ] - [ -0.0089266600000000, 0.0175810600000000, 0.0026925700000000 ] - [ -0.0070578800000000, 0.0182295000000000, 0.0008784600000000 ] - [ 0.0064399700000000, -0.0166091600000000, -0.0001087900000000 ] - [ 0.0067370000000000, -0.0178877000000000, 0.0011736900000000 ] - [ 0.0068648000000000, -0.0174323000000000, 0.0018950900000000 ] - [ 0.0049989700000000, -0.0180816000000000, 0.0000763200000000 ] - [ 0.0006576500000000, 0.0004345600000000, -0.0022158100000000 ] - [ -0.0007654700000000, 0.0007625700000000, -0.0014466400000000 ] - [ 0.0064677600000000, 0.0012492900000000, -0.0072909500000000 ] - [ -0.0016598100000000, 0.0011659600000000, -0.0018434600000000 ] - [ 0.0029472700000000, -0.0007211600000000, -0.0031853700000000 ] - [ -0.0008579700000000, -0.0012715700000000, -0.0022914400000000 ] - [ 0.0001119600000000, -0.0003786300000000, -0.0013600800000000 ] - [ -0.0006744300000000, -0.0011226100000000, -0.0027986600000000 ] - [ -0.0060448300000000, -0.0173651700000000, 0.0001579000000000 ] - [ -0.0074990500000000, -0.0178031900000000, 0.0017658200000000 ] - [ -0.0050857200000000, -0.0174299600000000, 0.0015850100000000 ] - [ -0.0081242600000000, -0.0177098400000000, 0.0016279700000000 ] - [ 0.0063844900000000, 0.0179388300000000, 0.0011019200000000 ] - [ 0.0090699000000000, 0.0155417400000000, 0.0035381200000000 ] - [ 0.0064596100000000, 0.0178911100000000, 0.0011427400000000 ] - [ 0.0077656400000000, 0.0178746000000000, 0.0019206600000000 ] - [ -0.0008441800000000, -0.0008756200000000, -0.0017322900000000 ] - [ 0.0010137700000000, 0.0000842700000000, -0.0012637900000000 ] - [ -0.0009149400000000, -0.0010477600000000, -0.0012419400000000 ] - [ 0.0005492300000000, -0.0000838800000000, -0.0019969200000000 ] - [ -0.0005373400000000, 0.0010874100000000, -0.0025815600000000 ] - [ 0.0007017600000000, 0.0011932500000000, -0.0026564600000000 ] - [ -0.0004877600000000, 0.0011870300000000, -0.0025491200000000 ] - [ 0.0005748000000000, -0.0007715300000000, -0.0026643700000000 ] - [ -0.0074238800000000, 0.0180440500000000, 0.0013753500000000 ] - [ -0.0077734300000000, 0.0162266100000000, 0.0028898300000000 ] - [ -0.0074840100000000, 0.0177915900000000, 0.0013650800000000 ] - [ -0.0067426800000000, 0.0177473700000000, 0.0013205000000000 ] - [ 0.0061487700000000, -0.0194484200000000, -0.0001250900000000 ] - [ 0.0064979200000000, -0.0176223000000000, 0.0013927400000000 ] - [ 0.0071805400000000, -0.0179196800000000, 0.0014477500000000 ] - [ 0.0064353100000000, -0.0178747200000000, 0.0014019100000000 ] - [ 0.0010141100000000, 0.0016273900000000, -0.0018439800000000 ] - [ -0.0008440300000000, 0.0006589400000000, -0.0013787000000000 ] - [ 0.0005671900000000, 0.0014380300000000, -0.0011271000000000 ] - [ -0.0009166300000000, 0.0004866200000000, -0.0018691000000000 ] - [ 0.0007033600000000, -0.0010623900000000, -0.0024799400000000 ] - [ -0.0005373500000000, -0.0011657200000000, -0.0025545000000000 ] - [ 0.0005796900000000, -0.0030392100000000, -0.0024741400000000 ] - [ -0.0004881700000000, -0.0010669600000000, -0.0025850000000000 ] - [ -0.0048362000000000, -0.0201004600000000, -0.0007580700000000 ] - [ -0.0075369600000000, -0.0177267500000000, 0.0016668600000000 ] - [ -0.0061536200000000, -0.0177939000000000, 0.0008443900000000 ] - [ -0.0074624500000000, -0.0177742400000000, 0.0016253500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017786700000000, -0.0020750000000000, -0.0045881000000000 ] - [ 0.0023455700000000, -0.0030522500000000, -0.0065014000000000 ] - [ 0.0018299900000000, -0.0020559400000000, -0.0046047700000000 ] - [ 0.0022753200000000, -0.0025243200000000, -0.0028549100000000 ] - [ -0.0017899800000000, -0.0020020700000000, -0.0046020500000000 ] - [ -0.0018509500000000, -0.0026188300000000, -0.0046051100000000 ] - [ -0.0017818400000000, -0.0021460800000000, -0.0045557400000000 ] - [ -0.0013053500000000, -0.0022144100000000, -0.0038193200000000 ] - [ 0.0017186800000000, 0.0014334800000000, -0.0045701500000000 ] - [ 0.0017808300000000, 0.0020568700000000, -0.0045696100000000 ] - [ 0.0022665000000000, 0.0018501800000000, -0.0053508500000000 ] - [ 0.0017886900000000, 0.0019144000000000, -0.0046177300000000 ] - [ -0.0012173000000000, 0.0009941200000000, -0.0026502100000000 ] - [ -0.0017920600000000, 0.0019857100000000, -0.0045843200000000 ] - [ -0.0012940100000000, 0.0015342100000000, -0.0063197900000000 ] - [ -0.0017416500000000, 0.0020061200000000, -0.0045677400000000 ] - [ 0.0017979600000000, -0.0020172400000000, -0.0045903500000000 ] - [ 0.0017208800000000, -0.0019051300000000, -0.0046329900000000 ] - [ 0.0018269200000000, -0.0020124300000000, -0.0045792000000000 ] - [ 0.0004824300000000, 0.0005708500000000, -0.0041823800000000 ] - [ -0.0018047800000000, -0.0020029600000000, -0.0045923300000000 ] - [ -0.0018787100000000, -0.0019963700000000, -0.0047739900000000 ] - [ -0.0016904600000000, -0.0018905800000000, -0.0045436300000000 ] - [ -0.0018852400000000, -0.0018216100000000, -0.0045460100000000 ] - [ 0.0016918300000000, 0.0020653300000000, -0.0044019000000000 ] - [ 0.0017661200000000, 0.0020579800000000, -0.0045797800000000 ] - [ 0.0016870900000000, 0.0022395100000000, -0.0046269900000000 ] - [ 0.0018805900000000, 0.0021705400000000, -0.0046308200000000 ] - [ -0.0018482100000000, 0.0021547300000000, -0.0045408700000000 ] - [ -0.0017736700000000, 0.0020438700000000, -0.0045823200000000 ] - [ -0.0030719300000000, 0.0046125300000000, -0.0049951300000000 ] - [ -0.0017439300000000, 0.0020490300000000, -0.0045928200000000 ] - [ -0.0000524400000000, -0.0027287800000000, 0.0011686000000000 ] - [ -0.0005517000000000, -0.0025814700000000, 0.0010222100000000 ] - [ 0.0004456700000000, -0.0028586500000000, 0.0005221700000000 ] - [ -0.0067954900000000, -0.0039858400000000, -0.0021279600000000 ] - [ -0.0005358200000000, 0.0029386900000000, 0.0010057900000000 ] - [ -0.0000526500000000, 0.0027571700000000, 0.0008648300000000 ] - [ -0.0067811400000000, 0.0014807500000000, 0.0041541100000000 ] - [ 0.0004458500000000, 0.0026232900000000, 0.0015146200000000 ] - [ 0.0000635200000000, -0.0027660100000000, 0.0010603300000000 ] - [ 0.0051386600000000, 0.0013353800000000, 0.0022519300000000 ] - [ -0.0000481300000000, -0.0026737100000000, 0.0010625200000000 ] - [ 0.0004550600000000, -0.0027414400000000, 0.0012402500000000 ] - [ 0.0052243300000000, 0.0068216900000000, -0.0002586000000000 ] - [ 0.0000640300000000, 0.0027205600000000, 0.0009706100000000 ] - [ 0.0004545000000000, 0.0027368000000000, 0.0007922100000000 ] - [ -0.0000467900000000, 0.0028092700000000, 0.0009662000000000 ] - [ -0.0057152000000000, -0.0240961900000000, 0.0097647600000000 ] - [ 0.0000883500000000, -0.0000727900000000, 0.0095122100000000 ] - [ 0.0000804300000000, -0.0003764900000000, 0.0095113300000000 ] - [ 0.0000346800000000, -0.0000730400000000, 0.0095116200000000 ] - [ 0.0018883200000000, -0.0015659300000000, 0.0101475400000000 ] - [ 0.0018947800000000, -0.0015675500000000, 0.0088820700000000 ] - [ -0.0001511200000000, -0.0000921900000000, 0.0095818300000000 ] - [ -0.0001505200000000, -0.0000905500000000, 0.0094372400000000 ] - [ -0.0025658000000000, 0.0042060400000000, 0.0095305700000000 ] - [ 0.0002144800000000, 0.0000908200000000, 0.0095117100000000 ] - [ 0.0014072400000000, 0.0042055800000000, 0.0095125300000000 ] - [ 0.0001395800000000, 0.0000910700000000, 0.0095105000000000 ] - [ -0.0001199400000000, 0.0004151900000000, 0.0099382700000000 ] - [ -0.0001251300000000, 0.0004150200000000, 0.0090876300000000 ] - [ -0.0003744800000000, 0.0004149000000000, 0.0090830800000000 ] - [ -0.0003772600000000, 0.0004151700000000, 0.0099355900000000 ] - [ 0.0069185500000000, 0.0178305400000000, 0.0013099700000000 ] - [ 0.0070790900000000, 0.0176562000000000, 0.0013320700000000 ] - [ 0.0066604700000000, 0.0178645900000000, 0.0013742600000000 ] - [ 0.0087122700000000, 0.0256345500000000, -0.0028391400000000 ] - [ 0.0000676300000000, -0.0007877400000000, -0.0015418700000000 ] - [ -0.0001257800000000, -0.0006345300000000, -0.0014728000000000 ] - [ -0.0002621100000000, -0.0005199800000000, -0.0012462400000000 ] - [ 0.0007079000000000, 0.0009129300000000, -0.0003320300000000 ] - [ -0.0001524600000000, 0.0011026600000000, -0.0027699400000000 ] - [ 0.0004478100000000, 0.0021234700000000, -0.0026743800000000 ] - [ -0.0001327800000000, 0.0011191700000000, -0.0024401400000000 ] - [ 0.0012418700000000, 0.0017417000000000, -0.0017733100000000 ] - [ -0.0069787300000000, 0.0178989900000000, 0.0011861100000000 ] - [ -0.0068926300000000, 0.0176163500000000, 0.0013863700000000 ] - [ -0.0076826600000000, 0.0178196500000000, 0.0018638700000000 ] - [ -0.0059166300000000, 0.0181027000000000, 0.0013511000000000 ] - [ 0.0070403400000000, -0.0180551600000000, 0.0013982700000000 ] - [ 0.0069507000000000, -0.0177637400000000, 0.0015876300000000 ] - [ 0.0080048000000000, -0.0175584200000000, 0.0014231700000000 ] - [ 0.0062436300000000, -0.0178426100000000, 0.0009068700000000 ] - [ -0.0001230900000000, 0.0008931300000000, -0.0016411500000000 ] - [ 0.0000681700000000, 0.0007385100000000, -0.0015765700000000 ] - [ 0.0007559700000000, 0.0024595500000000, -0.0027942200000000 ] - [ -0.0002608100000000, 0.0010068600000000, -0.0018733500000000 ] - [ 0.0004555900000000, -0.0001272600000000, -0.0024423500000000 ] - [ -0.0001519800000000, -0.0011400200000000, -0.0023712200000000 ] - [ 0.0012350200000000, -0.0005046200000000, -0.0033587500000000 ] - [ -0.0001329900000000, -0.0011237900000000, -0.0026993800000000 ] - [ -0.0068553600000000, -0.0180140100000000, 0.0014384700000000 ] - [ -0.0070098300000000, -0.0178318500000000, 0.0014633600000000 ] - [ -0.0051362600000000, -0.0102600700000000, 0.0053313500000000 ] - [ -0.0072674500000000, -0.0177973000000000, 0.0013986800000000 ] - [ 0.0069409100000000, 0.0178359200000000, 0.0013764000000000 ] - [ 0.0066133600000000, 0.0155106200000000, 0.0030347800000000 ] - [ 0.0069736300000000, 0.0178157200000000, 0.0013928700000000 ] - [ 0.0067274800000000, 0.0173583000000000, 0.0010090100000000 ] - [ -0.0001699700000000, -0.0008260300000000, -0.0017664600000000 ] - [ 0.0006243200000000, -0.0010447800000000, -0.0015216500000000 ] - [ -0.0000910500000000, -0.0008967200000000, -0.0014607100000000 ] - [ 0.0012376500000000, -0.0021750900000000, -0.0004077200000000 ] - [ -0.0000027100000000, 0.0010845800000000, -0.0026033500000000 ] - [ 0.0000046300000000, 0.0007624000000000, -0.0028519700000000 ] - [ 0.0000305500000000, 0.0011254900000000, -0.0025674400000000 ] - [ -0.0007130500000000, 0.0002962300000000, -0.0035053900000000 ] - [ -0.0069870800000000, 0.0179961400000000, 0.0013357300000000 ] - [ -0.0080025500000000, 0.0175971500000000, 0.0018685700000000 ] - [ -0.0069250400000000, 0.0177921600000000, 0.0013661800000000 ] - [ -0.0068907600000000, 0.0177333100000000, 0.0013793700000000 ] - [ 0.0059145700000000, -0.0180597600000000, 0.0009102600000000 ] - [ 0.0069417000000000, -0.0176648800000000, 0.0014391600000000 ] - [ 0.0070369300000000, -0.0179284800000000, 0.0013945600000000 ] - [ 0.0070010500000000, -0.0178695300000000, 0.0014109200000000 ] - [ 0.0006174700000000, 0.0004741500000000, -0.0016061300000000 ] - [ -0.0001675700000000, 0.0006992600000000, -0.0013537200000000 ] - [ 0.0012425500000000, -0.0006534900000000, -0.0027147100000000 ] - [ -0.0000905800000000, 0.0006293200000000, -0.0016584400000000 ] - [ 0.0000011900000000, -0.0014804700000000, -0.0022923300000000 ] - [ -0.0000022800000000, -0.0011574400000000, -0.0025386300000000 ] - [ -0.0007183300000000, -0.0019466900000000, -0.0016303200000000 ] - [ 0.0000314500000000, -0.0011158500000000, -0.0025735200000000 ] - [ -0.0073080700000000, -0.0200862300000000, -0.0002309200000000 ] - [ -0.0069873100000000, -0.0178259400000000, 0.0013973600000000 ] - [ -0.0072005400000000, -0.0183048600000000, 0.0017677200000000 ] - [ -0.0069546400000000, -0.0178460000000000, 0.0013808200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0018346100000000, -0.0020229300000000, -0.0046039500000000 ] - [ 0.0008007000000000, -0.0027231900000000, -0.0014836600000000 ] - [ 0.0017396200000000, -0.0020285000000000, -0.0045570900000000 ] - [ 0.0025886500000000, -0.0011269900000000, -0.0022531900000000 ] - [ -0.0016584700000000, -0.0020565500000000, -0.0044905200000000 ] - [ -0.0023247000000000, -0.0032036300000000, -0.0041948900000000 ] - [ -0.0018920100000000, -0.0020295500000000, -0.0044800000000000 ] - [ -0.0013759000000000, -0.0017573500000000, -0.0042798200000000 ] - [ 0.0023247000000000, 0.0032036300000000, -0.0041948900000000 ] - [ 0.0016584700000000, 0.0020565500000000, -0.0044905200000000 ] - [ 0.0013759000000000, 0.0017573500000000, -0.0042798200000000 ] - [ 0.0018920100000000, 0.0020295500000000, -0.0044800000000000 ] - [ -0.0008007000000000, 0.0027231900000000, -0.0014836600000000 ] - [ -0.0018346100000000, 0.0020229300000000, -0.0046039500000000 ] - [ -0.0025886500000000, 0.0011269900000000, -0.0022531900000000 ] - [ -0.0017396200000000, 0.0020285000000000, -0.0045570900000000 ] - [ 0.0017832200000000, -0.0020359100000000, -0.0045479800000000 ] - [ 0.0019752000000000, -0.0017214700000000, -0.0039261700000000 ] - [ 0.0017881500000000, -0.0020238800000000, -0.0046296000000000 ] - [ 0.0016684100000000, -0.0030238700000000, -0.0063886500000000 ] - [ -0.0018340500000000, -0.0019552500000000, -0.0044903900000000 ] - [ -0.0016178900000000, -0.0019008100000000, -0.0039489500000000 ] - [ -0.0017450500000000, -0.0021134900000000, -0.0046961800000000 ] - [ -0.0018220100000000, -0.0020584000000000, -0.0050049800000000 ] - [ 0.0016178900000000, 0.0019008100000000, -0.0039489500000000 ] - [ 0.0018340500000000, 0.0019552500000000, -0.0044903900000000 ] - [ 0.0018220100000000, 0.0020584000000000, -0.0050049800000000 ] - [ 0.0017450500000000, 0.0021134900000000, -0.0046961800000000 ] - [ -0.0019752000000000, 0.0017214700000000, -0.0039261700000000 ] - [ -0.0017832200000000, 0.0020359100000000, -0.0045479800000000 ] - [ -0.0016684100000000, 0.0030238700000000, -0.0063886500000000 ] - [ -0.0017881500000000, 0.0020238800000000, -0.0046296000000000 ] - [ 0.0001515300000000, -0.0027486600000000, 0.0009467300000000 ] - [ 0.0002380500000000, 0.0005995200000000, 0.0034818400000000 ] - [ -0.0000592900000000, -0.0027379300000000, 0.0011243200000000 ] - [ 0.0057989600000000, -0.0019319100000000, 0.0045335400000000 ] - [ -0.0002380500000000, -0.0005995200000000, 0.0034818400000000 ] - [ -0.0001515300000000, 0.0027486600000000, 0.0009467300000000 ] - [ -0.0057989600000000, 0.0019319100000000, 0.0045335400000000 ] - [ 0.0000592900000000, 0.0027379300000000, 0.0011243200000000 ] - [ 0.0001301500000000, -0.0025703000000000, 0.0007044100000000 ] - [ -0.0031155800000000, -0.0005455900000000, -0.0037759700000000 ] - [ -0.0000498200000000, -0.0028222000000000, 0.0012362400000000 ] - [ 0.0008554300000000, -0.0034228200000000, 0.0020521200000000 ] - [ 0.0031155800000000, 0.0005455900000000, -0.0037759700000000 ] - [ -0.0001301500000000, 0.0025703000000000, 0.0007044100000000 ] - [ -0.0008554300000000, 0.0034228200000000, 0.0020521200000000 ] - [ 0.0000498200000000, 0.0028222000000000, 0.0012362400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0176687400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0093620400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0119674200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096096900000000 ] - [ -0.0004382000000000, 0.0006394200000000, 0.0075520500000000 ] - [ 0.0004382000000000, -0.0006394200000000, 0.0075520500000000 ] - [ 0.0000513400000000, 0.0000714000000000, 0.0104144500000000 ] - [ -0.0000513400000000, -0.0000714000000000, 0.0104144500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0114792100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0095087500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0114881700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0095090400000000 ] - [ 0.0004601200000000, -0.0004273600000000, 0.0094880200000000 ] - [ -0.0004601200000000, 0.0004273600000000, 0.0094880200000000 ] - [ -0.0007529200000000, 0.0004256300000000, 0.0094887400000000 ] - [ 0.0007529200000000, -0.0004256300000000, 0.0094887400000000 ] - [ 0.0068984500000000, 0.0178611100000000, 0.0014019600000000 ] - [ 0.0067632000000000, 0.0175466400000000, 0.0006056300000000 ] - [ 0.0070272300000000, 0.0178116600000000, 0.0013696100000000 ] - [ 0.0061199200000000, 0.0128473900000000, 0.0052505200000000 ] - [ -0.0000601600000000, -0.0007634500000000, -0.0017180900000000 ] - [ 0.0001083700000000, -0.0004458300000000, -0.0029505800000000 ] - [ 0.0002472200000000, -0.0007754400000000, -0.0014067800000000 ] - [ 0.0066172300000000, 0.0009929100000000, 0.0043894700000000 ] - [ 0.0000179200000000, 0.0011762200000000, -0.0023573600000000 ] - [ -0.0011539700000000, 0.0013852400000000, -0.0033507200000000 ] - [ -0.0000273500000000, 0.0010863800000000, -0.0026553400000000 ] - [ -0.0008464200000000, 0.0005978900000000, -0.0034193700000000 ] - [ -0.0067751800000000, 0.0178734800000000, 0.0014765700000000 ] - [ -0.0062388300000000, 0.0171335400000000, 0.0002501100000000 ] - [ -0.0070813000000000, 0.0176524500000000, 0.0015111600000000 ] - [ -0.0082025800000000, 0.0177271800000000, 0.0014253500000000 ] - [ 0.0062388300000000, -0.0171335400000000, 0.0002501100000000 ] - [ 0.0067751800000000, -0.0178734800000000, 0.0014765700000000 ] - [ 0.0082025800000000, -0.0177271800000000, 0.0014253500000000 ] - [ 0.0070813000000000, -0.0176524500000000, 0.0015111600000000 ] - [ -0.0001083700000000, 0.0004458300000000, -0.0029505800000000 ] - [ 0.0000601600000000, 0.0007634500000000, -0.0017180900000000 ] - [ -0.0066172300000000, -0.0009929100000000, 0.0043894700000000 ] - [ -0.0002472200000000, 0.0007754400000000, -0.0014067800000000 ] - [ 0.0011539700000000, -0.0013852400000000, -0.0033507200000000 ] - [ -0.0000179200000000, -0.0011762200000000, -0.0023573600000000 ] - [ 0.0008464200000000, -0.0005978900000000, -0.0034193700000000 ] - [ 0.0000273500000000, -0.0010863800000000, -0.0026553400000000 ] - [ -0.0067632000000000, -0.0175466400000000, 0.0006056300000000 ] - [ -0.0068984500000000, -0.0178611100000000, 0.0014019600000000 ] - [ -0.0061199200000000, -0.0128473900000000, 0.0052505200000000 ] - [ -0.0070272300000000, -0.0178116600000000, 0.0013696100000000 ] - [ 0.0069242600000000, 0.0177984400000000, 0.0014835200000000 ] - [ 0.0080730700000000, 0.0184415900000000, 0.0022658100000000 ] - [ 0.0070036700000000, 0.0178378100000000, 0.0013196700000000 ] - [ 0.0065167800000000, 0.0182103400000000, -0.0000833500000000 ] - [ -0.0000868400000000, -0.0007377300000000, -0.0015195300000000 ] - [ 0.0002189800000000, -0.0015166100000000, -0.0018056400000000 ] - [ 0.0001015200000000, -0.0008158200000000, -0.0016223300000000 ] - [ -0.0017404000000000, 0.0002581500000000, -0.0029346200000000 ] - [ 0.0000153700000000, 0.0011007900000000, -0.0026653700000000 ] - [ -0.0000281500000000, 0.0009793900000000, -0.0035130300000000 ] - [ 0.0000278000000000, 0.0011669700000000, -0.0024345400000000 ] - [ -0.0000324300000000, 0.0013541700000000, -0.0013093600000000 ] - [ -0.0071358700000000, 0.0176466400000000, 0.0016403900000000 ] - [ -0.0067009100000000, 0.0174584700000000, 0.0027705400000000 ] - [ -0.0069396600000000, 0.0179660200000000, 0.0009122900000000 ] - [ -0.0070192300000000, 0.0180382100000000, 0.0007751600000000 ] - [ 0.0067009100000000, -0.0174584700000000, 0.0027705400000000 ] - [ 0.0071358700000000, -0.0176466400000000, 0.0016403900000000 ] - [ 0.0070192300000000, -0.0180382100000000, 0.0007751600000000 ] - [ 0.0069396600000000, -0.0179660200000000, 0.0009122900000000 ] - [ -0.0002189800000000, 0.0015166100000000, -0.0018056400000000 ] - [ 0.0000868400000000, 0.0007377300000000, -0.0015195300000000 ] - [ 0.0017404000000000, -0.0002581500000000, -0.0029346200000000 ] - [ -0.0001015200000000, 0.0008158200000000, -0.0016223300000000 ] - [ 0.0000281500000000, -0.0009793900000000, -0.0035130300000000 ] - [ -0.0000153700000000, -0.0011007900000000, -0.0026653700000000 ] - [ 0.0000324300000000, -0.0013541700000000, -0.0013093600000000 ] - [ -0.0000278000000000, -0.0011669700000000, -0.0024345400000000 ] - [ -0.0080730700000000, -0.0184415900000000, 0.0022658100000000 ] - [ -0.0069242600000000, -0.0177984400000000, 0.0014835200000000 ] - [ -0.0065167800000000, -0.0182103400000000, -0.0000833500000000 ] - [ -0.0070036700000000, -0.0178378100000000, 0.0013196700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0017409700000000, -0.0020301500000000, -0.0045670700000000 ] - [ 0.0027529200000000, -0.0013533400000000, -0.0076240600000000 ] - [ 0.0018357300000000, -0.0020247100000000, -0.0046136000000000 ] - [ 0.0009837900000000, -0.0029418400000000, -0.0069276500000000 ] - [ -0.0019162900000000, -0.0019969900000000, -0.0046802100000000 ] - [ -0.0012550200000000, -0.0008539200000000, -0.0049755200000000 ] - [ -0.0016836000000000, -0.0020233500000000, -0.0046903600000000 ] - [ -0.0021947900000000, -0.0022988700000000, -0.0048814200000000 ] - [ 0.0012550200000000, 0.0008539200000000, -0.0049755200000000 ] - [ 0.0019162900000000, 0.0019969900000000, -0.0046802100000000 ] - [ 0.0021947900000000, 0.0022988700000000, -0.0048814200000000 ] - [ 0.0016836000000000, 0.0020233500000000, -0.0046903600000000 ] - [ -0.0027529200000000, 0.0013533400000000, -0.0076240600000000 ] - [ -0.0017409700000000, 0.0020301500000000, -0.0045670700000000 ] - [ -0.0009837900000000, 0.0029418400000000, -0.0069276500000000 ] - [ -0.0018357300000000, 0.0020247100000000, -0.0046136000000000 ] - [ 0.0017921100000000, -0.0020175900000000, -0.0046222300000000 ] - [ 0.0015972700000000, -0.0023303500000000, -0.0052415000000000 ] - [ 0.0017871200000000, -0.0020299100000000, -0.0045418600000000 ] - [ 0.0019077000000000, -0.0010357300000000, -0.0027822800000000 ] - [ -0.0017410100000000, -0.0020979100000000, -0.0046797600000000 ] - [ -0.0019567000000000, -0.0021529600000000, -0.0052189600000000 ] - [ -0.0018302700000000, -0.0019423500000000, -0.0044766100000000 ] - [ -0.0017533700000000, -0.0019952400000000, -0.0041674900000000 ] - [ 0.0019567000000000, 0.0021529600000000, -0.0052189600000000 ] - [ 0.0017410100000000, 0.0020979100000000, -0.0046797600000000 ] - [ 0.0017533700000000, 0.0019952400000000, -0.0041674900000000 ] - [ 0.0018302700000000, 0.0019423500000000, -0.0044766100000000 ] - [ -0.0015972700000000, 0.0023303500000000, -0.0052415000000000 ] - [ -0.0017921100000000, 0.0020175900000000, -0.0046222300000000 ] - [ -0.0019077000000000, 0.0010357300000000, -0.0027822800000000 ] - [ -0.0017871200000000, 0.0020299100000000, -0.0045418600000000 ] - [ -0.0001494900000000, -0.0027368400000000, 0.0010874000000000 ] - [ -0.0002491800000000, -0.0060685400000000, -0.0014340700000000 ] - [ 0.0000556500000000, -0.0027451500000000, 0.0009199900000000 ] - [ -0.0057769800000000, -0.0035307200000000, -0.0025069600000000 ] - [ 0.0002491800000000, 0.0060685400000000, -0.0014340700000000 ] - [ 0.0001494900000000, 0.0027368400000000, 0.0010874000000000 ] - [ 0.0057769800000000, 0.0035307200000000, -0.0025069600000000 ] - [ -0.0000556500000000, 0.0027451500000000, 0.0009199900000000 ] - [ -0.0001292200000000, -0.0029132600000000, 0.0013254200000000 ] - [ 0.0031172700000000, -0.0048933600000000, 0.0057799400000000 ] - [ 0.0000500400000000, -0.0026633600000000, 0.0007986000000000 ] - [ -0.0008577300000000, -0.0020719900000000, -0.0000117400000000 ] - [ -0.0031172700000000, 0.0048933600000000, 0.0057799400000000 ] - [ 0.0001292200000000, 0.0029132600000000, 0.0013254200000000 ] - [ 0.0008577300000000, 0.0020719900000000, -0.0000117400000000 ] - [ -0.0000500400000000, 0.0026633600000000, 0.0007986000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0370553700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0096470100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0070525100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0094033100000000 ] - [ 0.0004262700000000, -0.0006275400000000, 0.0114432500000000 ] - [ -0.0004262700000000, 0.0006275400000000, 0.0114432500000000 ] - [ -0.0000439800000000, -0.0000723100000000, 0.0086001800000000 ] - [ 0.0000439800000000, 0.0000723100000000, 0.0086001800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075239600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0095029400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0075327000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0095025800000000 ] - [ -0.0004573500000000, 0.0004256100000000, 0.0095223400000000 ] - [ 0.0004573500000000, -0.0004256100000000, 0.0095223400000000 ] - [ 0.0007509900000000, -0.0004249600000000, 0.0095226800000000 ] - [ -0.0007509900000000, 0.0004249600000000, 0.0095226800000000 ] - [ 0.0070209900000000, 0.0178037500000000, 0.0013671300000000 ] - [ 0.0071607600000000, 0.0181124100000000, 0.0021625800000000 ] - [ 0.0068971800000000, 0.0178525700000000, 0.0013988600000000 ] - [ 0.0076886900000000, 0.0230687300000000, -0.0027039400000000 ] - [ 0.0000577900000000, -0.0007702600000000, -0.0013917300000000 ] - [ -0.0001019100000000, -0.0010851900000000, -0.0001711600000000 ] - [ -0.0002487700000000, -0.0007591900000000, -0.0017019800000000 ] - [ -0.0067850700000000, -0.0025969700000000, -0.0075059300000000 ] - [ -0.0000176300000000, 0.0010790400000000, -0.0027767300000000 ] - [ 0.0010925100000000, 0.0008811200000000, -0.0017584100000000 ] - [ 0.0000278100000000, 0.0011679400000000, -0.0024813200000000 ] - [ 0.0008509200000000, 0.0016549900000000, -0.0017171900000000 ] - [ -0.0071447200000000, 0.0177909800000000, 0.0012939200000000 ] - [ -0.0076787100000000, 0.0185303200000000, 0.0025185300000000 ] - [ -0.0068286600000000, 0.0180122900000000, 0.0012517700000000 ] - [ -0.0057153100000000, 0.0179380600000000, 0.0013434200000000 ] - [ 0.0076787100000000, -0.0185303200000000, 0.0025185300000000 ] - [ 0.0071447200000000, -0.0177909800000000, 0.0012939200000000 ] - [ 0.0057153100000000, -0.0179380600000000, 0.0013434200000000 ] - [ 0.0068286600000000, -0.0180122900000000, 0.0012517700000000 ] - [ 0.0001019100000000, 0.0010851900000000, -0.0001711600000000 ] - [ -0.0000577900000000, 0.0007702600000000, -0.0013917300000000 ] - [ 0.0067850700000000, 0.0025969700000000, -0.0075059300000000 ] - [ 0.0002487700000000, 0.0007591900000000, -0.0017019800000000 ] - [ -0.0010925100000000, -0.0008811200000000, -0.0017584100000000 ] - [ 0.0000176300000000, -0.0010790400000000, -0.0027767300000000 ] - [ -0.0008509200000000, -0.0016549900000000, -0.0017171900000000 ] - [ -0.0000278100000000, -0.0011679400000000, -0.0024813200000000 ] - [ -0.0071607600000000, -0.0181124100000000, 0.0021625800000000 ] - [ -0.0070209900000000, -0.0178037500000000, 0.0013671300000000 ] - [ -0.0076886900000000, -0.0230687300000000, -0.0027039400000000 ] - [ -0.0068971800000000, -0.0178525700000000, 0.0013988600000000 ] - [ 0.0069955900000000, 0.0178662500000000, 0.0012858700000000 ] - [ 0.0058544700000000, 0.0171846800000000, 0.0005255400000000 ] - [ 0.0069167200000000, 0.0178268700000000, 0.0014486000000000 ] - [ 0.0074007800000000, 0.0174614300000000, 0.0028464600000000 ] - [ 0.0000860600000000, -0.0007970200000000, -0.0015885900000000 ] - [ -0.0002184200000000, -0.0000248000000000, -0.0013018700000000 ] - [ -0.0001005900000000, -0.0007177600000000, -0.0014895700000000 ] - [ 0.0017273200000000, -0.0017795100000000, -0.0001877200000000 ] - [ -0.0000154500000000, 0.0011540800000000, -0.0024702300000000 ] - [ 0.0000291500000000, 0.0012772800000000, -0.0016242800000000 ] - [ -0.0000278000000000, 0.0010887800000000, -0.0026988300000000 ] - [ 0.0000400100000000, 0.0008857000000000, -0.0038217600000000 ] - [ -0.0067856600000000, 0.0180165000000000, 0.0011298300000000 ] - [ -0.0072184700000000, 0.0182057000000000, 0.0000069700000000 ] - [ -0.0069799400000000, 0.0176995600000000, 0.0018550800000000 ] - [ -0.0068986500000000, 0.0176310100000000, 0.0019900700000000 ] - [ 0.0072184700000000, -0.0182057000000000, 0.0000069700000000 ] - [ 0.0067856600000000, -0.0180165000000000, 0.0011298300000000 ] - [ 0.0068986500000000, -0.0176310100000000, 0.0019900700000000 ] - [ 0.0069799400000000, -0.0176995600000000, 0.0018550800000000 ] - [ 0.0002184200000000, 0.0000248000000000, -0.0013018700000000 ] - [ -0.0000860600000000, 0.0007970200000000, -0.0015885900000000 ] - [ -0.0017273200000000, 0.0017795100000000, -0.0001877200000000 ] - [ 0.0001005900000000, 0.0007177600000000, -0.0014895700000000 ] - [ -0.0000291500000000, -0.0012772800000000, -0.0016242800000000 ] - [ 0.0000154500000000, -0.0011540800000000, -0.0024702300000000 ] - [ -0.0000400100000000, -0.0008857000000000, -0.0038217600000000 ] - [ 0.0000278000000000, -0.0010887800000000, -0.0026988300000000 ] - [ -0.0058544700000000, -0.0171846800000000, 0.0005255400000000 ] - [ -0.0069955900000000, -0.0178662500000000, 0.0012858700000000 ] - [ -0.0074007800000000, -0.0174614300000000, 0.0028464600000000 ] - [ -0.0069167200000000, -0.0178268700000000, 0.0014486000000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018404200000000, -0.0022437600000000, -0.0047907000000000 ] - [ 0.0016404500000000, -0.0019994000000000, -0.0045520400000000 ] - [ 0.0019773500000000, -0.0022196700000000, -0.0045688700000000 ] - [ 0.0016689400000000, -0.0019480700000000, -0.0045965800000000 ] - [ -0.0017057500000000, -0.0022767800000000, -0.0046646600000000 ] - [ -0.0019157300000000, -0.0020666700000000, -0.0045203400000000 ] - [ -0.0016992200000000, -0.0019003300000000, -0.0046686200000000 ] - [ -0.0018765300000000, -0.0021117900000000, -0.0046074100000000 ] - [ 0.0016141300000000, 0.0018235000000000, -0.0050053600000000 ] - [ 0.0016716100000000, 0.0020945600000000, -0.0042388700000000 ] - [ 0.0017596700000000, 0.0019801600000000, -0.0045520200000000 ] - [ 0.0017354600000000, 0.0018563700000000, -0.0047360700000000 ] - [ -0.0020091400000000, 0.0020563000000000, -0.0046837600000000 ] - [ 0.0146109400000000, -0.0104942900000000, -0.0204637300000000 ] - [ -0.0018818500000000, 0.0020543800000000, -0.0045373600000000 ] - [ -0.0017785600000000, 0.0023563900000000, -0.0048388800000000 ] - [ 0.0020995100000000, -0.0015273500000000, -0.0067007000000000 ] - [ 0.0016529400000000, -0.0019795600000000, -0.0045706400000000 ] - [ 0.0025824200000000, -0.0019764100000000, -0.0047604500000000 ] - [ 0.0016776500000000, -0.0019920200000000, -0.0045969000000000 ] - [ -0.0012800500000000, -0.0016983000000000, -0.0041087100000000 ] - [ -0.0019384300000000, -0.0020640400000000, -0.0045623500000000 ] - [ -0.0018130000000000, -0.0019824300000000, -0.0050098300000000 ] - [ -0.0018893500000000, -0.0020532700000000, -0.0045948600000000 ] - [ 0.0017223500000000, 0.0019873200000000, -0.0045126100000000 ] - [ 0.0017230900000000, 0.0018551100000000, -0.0046169100000000 ] - [ 0.0016816900000000, 0.0020456700000000, -0.0046461300000000 ] - [ 0.0017103500000000, 0.0019892300000000, -0.0047005000000000 ] - [ -0.0018909400000000, 0.0021176100000000, -0.0045314500000000 ] - [ -0.0016093900000000, 0.0024257600000000, -0.0046716100000000 ] - [ -0.0018882900000000, 0.0020612800000000, -0.0045872300000000 ] - [ -0.0017535100000000, 0.0019600000000000, -0.0045497000000000 ] - [ 0.0594988200000000, -0.0028872600000000, 0.0365493300000000 ] - [ -0.0005641500000000, -0.0027278900000000, 0.0011135700000000 ] - [ 0.0004852800000000, -0.0027740700000000, 0.0010516700000000 ] - [ -0.0002643100000000, -0.0028382000000000, 0.0009125500000000 ] - [ -0.0003246600000000, 0.0025685200000000, 0.0011020200000000 ] - [ -0.0007756100000000, 0.0023485100000000, 0.0019382600000000 ] - [ -0.0002861600000000, 0.0026137500000000, 0.0010437100000000 ] - [ 0.0003173900000000, 0.0034385100000000, 0.0004753400000000 ] - [ 0.0010050700000000, -0.0027048100000000, 0.0012063500000000 ] - [ -0.0003284200000000, -0.0027499200000000, 0.0009565800000000 ] - [ 0.0013482500000000, -0.0025393300000000, 0.0028089900000000 ] - [ -0.0004438300000000, -0.0026776100000000, 0.0009957200000000 ] - [ -0.0005682800000000, 0.0027397600000000, 0.0008632900000000 ] - [ -0.0013375300000000, 0.0034402300000000, 0.0009184200000000 ] - [ -0.0002851800000000, 0.0032084300000000, 0.0014780200000000 ] - [ 0.0001744500000000, 0.0018450100000000, 0.0006942700000000 ] - [ -0.0005354400000000, -0.0000449700000000, 0.0094392100000000 ] - [ 0.0009057000000000, 0.0001112500000000, 0.0093014600000000 ] - [ -0.0011558100000000, -0.0003012400000000, 0.0095669900000000 ] - [ 0.0018584200000000, 0.0017939600000000, 0.0087184100000000 ] - [ -0.0005180000000000, -0.0000726600000000, 0.0087864300000000 ] - [ -0.0002203400000000, 0.0000145800000000, 0.0093160900000000 ] - [ -0.0000971000000000, -0.0010354100000000, 0.0107368000000000 ] - [ -0.0019595000000000, 0.0007185500000000, 0.0096284200000000 ] - [ -0.0005731800000000, -0.0000230900000000, 0.0094673600000000 ] - [ 0.0021107600000000, -0.0003510700000000, 0.0106118600000000 ] - [ -0.0004982600000000, 0.0000114000000000, 0.0095451200000000 ] - [ 0.0008020100000000, -0.0002335000000000, 0.0090633300000000 ] - [ -0.0008072300000000, 0.0010350000000000, 0.0092439500000000 ] - [ -0.0004614200000000, 0.0000217000000000, 0.0096780200000000 ] - [ 0.0002173900000000, -0.0000729700000000, 0.0095626600000000 ] - [ -0.0005226700000000, -0.0000367900000000, 0.0094824800000000 ] - [ -0.0912919100000000, 0.0294220900000000, -0.0292725100000000 ] - [ 0.0072723000000000, 0.0178099200000000, 0.0015310600000000 ] - [ 0.0065910000000000, 0.0176721300000000, 0.0011891900000000 ] - [ 0.0071890700000000, 0.0178414700000000, 0.0015449900000000 ] - [ -0.0008417100000000, -0.0001323100000000, -0.0027473500000000 ] - [ 0.0009418600000000, -0.0009023700000000, -0.0017569700000000 ] - [ -0.0005369300000000, -0.0002695300000000, -0.0010235900000000 ] - [ 0.0003435700000000, -0.0007503000000000, -0.0015211400000000 ] - [ 0.0009619900000000, 0.0027541000000000, 0.0002663300000000 ] - [ 0.0002247700000000, 0.0011089600000000, -0.0025916100000000 ] - [ -0.0006233900000000, 0.0010275900000000, -0.0024414200000000 ] - [ 0.0004341400000000, 0.0011866800000000, -0.0024164200000000 ] - [ 0.0007244000000000, 0.0176239600000000, 0.0038433200000000 ] - [ -0.0064469500000000, 0.0178548300000000, 0.0011433200000000 ] - [ -0.0073382000000000, 0.0178076800000000, 0.0016108800000000 ] - [ -0.0068175400000000, 0.0178231600000000, 0.0013582600000000 ] - [ 0.0070938600000000, -0.0177575600000000, 0.0013418000000000 ] - [ 0.0070931200000000, -0.0177345300000000, 0.0011881200000000 ] - [ 0.0071890700000000, -0.0176148700000000, 0.0015806200000000 ] - [ 0.0071878600000000, -0.0179547900000000, 0.0017553900000000 ] - [ 0.0015345900000000, 0.0010343000000000, -0.0025656100000000 ] - [ 0.0069911400000000, -0.0003267500000000, 0.0037231100000000 ] - [ 0.0003541400000000, 0.0007750700000000, -0.0015022100000000 ] - [ -0.0000648900000000, 0.0005266800000000, -0.0015386100000000 ] - [ 0.0000098200000000, -0.0012983500000000, -0.0026108100000000 ] - [ -0.0008724600000000, 0.0005922600000000, -0.0028703200000000 ] - [ 0.0002086800000000, -0.0010566000000000, -0.0026423600000000 ] - [ 0.0008526500000000, -0.0014001700000000, -0.0015664100000000 ] - [ -0.0067084400000000, -0.0178460900000000, 0.0012693700000000 ] - [ -0.0063729000000000, -0.0188862200000000, 0.0016787000000000 ] - [ -0.0067577700000000, -0.0178222400000000, 0.0012596800000000 ] - [ -0.0072667400000000, -0.0177779000000000, 0.0017007700000000 ] - [ 0.0062432900000000, 0.0183983600000000, 0.0008551400000000 ] - [ 0.0072064400000000, 0.0177922200000000, 0.0015348700000000 ] - [ 0.0062424300000000, 0.0166459300000000, 0.0014868500000000 ] - [ 0.0072070000000000, 0.0178472700000000, 0.0014717500000000 ] - [ 0.0012033000000000, -0.0032692400000000, 0.0016398800000000 ] - [ 0.0004033100000000, -0.0007147000000000, -0.0016075900000000 ] - [ -0.0004508800000000, -0.0007723200000000, -0.0014940900000000 ] - [ 0.0003718100000000, -0.0007872900000000, -0.0015621000000000 ] - [ 0.0008028000000000, -0.0015298200000000, -0.0030142500000000 ] - [ 0.0002373800000000, 0.0010988800000000, -0.0025958200000000 ] - [ -0.0004715700000000, 0.0006834100000000, -0.0020167900000000 ] - [ 0.0002731100000000, 0.0011488900000000, -0.0025236900000000 ] - [ -0.0072021000000000, 0.0176438000000000, 0.0017463900000000 ] - [ -0.0067640400000000, 0.0178510600000000, 0.0013223500000000 ] - [ -0.0072015800000000, 0.0179114900000000, 0.0010913900000000 ] - [ -0.0067641400000000, 0.0177743700000000, 0.0012384800000000 ] - [ 0.0071710500000000, -0.0177747200000000, 0.0017947400000000 ] - [ 0.0070495300000000, -0.0179061600000000, 0.0014839700000000 ] - [ 0.0070494100000000, -0.0178940100000000, 0.0011285000000000 ] - [ 0.0071681000000000, -0.0173728200000000, 0.0018252500000000 ] - [ 0.0003837100000000, 0.0007616500000000, -0.0015283100000000 ] - [ 0.0002018100000000, 0.0008240700000000, -0.0017095100000000 ] - [ 0.0001478400000000, 0.0008275300000000, -0.0016041900000000 ] - [ -0.0001644700000000, 0.0006324400000000, -0.0014695800000000 ] - [ 0.0003172300000000, -0.0012649100000000, -0.0026598200000000 ] - [ 0.0002801100000000, -0.0006324300000000, -0.0025609700000000 ] - [ 0.0002274200000000, -0.0011919900000000, -0.0024014800000000 ] - [ 0.0007080200000000, -0.0007597200000000, -0.0031742100000000 ] - [ -0.0066785900000000, -0.0178786800000000, 0.0013361200000000 ] - [ -0.0062000900000000, -0.0158839300000000, -0.0032372100000000 ] - [ -0.0066784100000000, -0.0179977100000000, 0.0010842400000000 ] - [ -0.0062131500000000, -0.0175090600000000, 0.0046913100000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017355100000000, -0.0018028800000000, -0.0043812300000000 ] - [ 0.0019367900000000, -0.0020554000000000, -0.0046196100000000 ] - [ 0.0015965500000000, -0.0018332500000000, -0.0046045800000000 ] - [ 0.0019081300000000, -0.0021074400000000, -0.0045749500000000 ] - [ -0.0018655700000000, -0.0017712300000000, -0.0044942300000000 ] - [ -0.0016596300000000, -0.0019882400000000, -0.0046401300000000 ] - [ -0.0018779000000000, -0.0021556600000000, -0.0044918100000000 ] - [ -0.0016991100000000, -0.0019426300000000, -0.0045531800000000 ] - [ 0.0019636400000000, 0.0022406400000000, -0.0041458700000000 ] - [ 0.0019125900000000, 0.0019606500000000, -0.0049331400000000 ] - [ 0.0018171000000000, 0.0020751000000000, -0.0046196700000000 ] - [ 0.0018412400000000, 0.0021988300000000, -0.0044351900000000 ] - [ -0.0015648100000000, 0.0019984800000000, -0.0044755100000000 ] - [ -0.0177130600000000, 0.0141926100000000, 0.0107220200000000 ] - [ -0.0016942700000000, 0.0020006000000000, -0.0046234300000000 ] - [ -0.0018002000000000, 0.0016944200000000, -0.0043194100000000 ] - [ 0.0014969500000000, -0.0025105300000000, -0.0024432700000000 ] - [ 0.0019244600000000, -0.0020758600000000, -0.0046015300000000 ] - [ 0.0009859100000000, -0.0020771600000000, -0.0044066400000000 ] - [ 0.0018993300000000, -0.0020628700000000, -0.0045747900000000 ] - [ -0.0023026100000000, -0.0023648600000000, -0.0050607300000000 ] - [ -0.0016373300000000, -0.0019909900000000, -0.0045992400000000 ] - [ -0.0017599100000000, -0.0020728700000000, -0.0041388300000000 ] - [ -0.0016864700000000, -0.0020021300000000, -0.0045651600000000 ] - [ 0.0018540700000000, 0.0020674300000000, -0.0046600000000000 ] - [ 0.0018530900000000, 0.0021959100000000, -0.0045550600000000 ] - [ 0.0018962800000000, 0.0020077600000000, -0.0045242600000000 ] - [ 0.0018679100000000, 0.0020651600000000, -0.0044716000000000 ] - [ -0.0016845300000000, 0.0019357800000000, -0.0046286900000000 ] - [ -0.0019669200000000, 0.0016270600000000, -0.0044884800000000 ] - [ -0.0016876300000000, 0.0019940900000000, -0.0045740000000000 ] - [ -0.0018244100000000, 0.0020956700000000, -0.0046123500000000 ] - [ -0.0616760100000000, -0.0024642500000000, -0.0363859200000000 ] - [ 0.0005716300000000, -0.0027611600000000, 0.0009207000000000 ] - [ -0.0004886700000000, -0.0027120400000000, 0.0009844200000000 ] - [ 0.0002701400000000, -0.0026515600000000, 0.0011238400000000 ] - [ 0.0003307100000000, 0.0029156500000000, 0.0009324400000000 ] - [ 0.0007811700000000, 0.0031324800000000, 0.0001026300000000 ] - [ 0.0002894000000000, 0.0028717700000000, 0.0009905800000000 ] - [ -0.0003164000000000, 0.0020402100000000, 0.0015654600000000 ] - [ -0.0010139800000000, -0.0027882900000000, 0.0008314100000000 ] - [ 0.0003351200000000, -0.0027367600000000, 0.0010785700000000 ] - [ -0.0013492100000000, -0.0029435100000000, -0.0007746900000000 ] - [ 0.0004501500000000, -0.0028114000000000, 0.0010399300000000 ] - [ 0.0005792500000000, 0.0027454000000000, 0.0011784700000000 ] - [ 0.0013483500000000, 0.0020398500000000, 0.0011132100000000 ] - [ 0.0002929600000000, 0.0022720400000000, 0.0005531000000000 ] - [ -0.0001629100000000, 0.0036560600000000, 0.0013395400000000 ] - [ 0.0005409200000000, 0.0000451400000000, 0.0095671100000000 ] - [ -0.0009201500000000, -0.0001127800000000, 0.0097021800000000 ] - [ 0.0011667200000000, 0.0003049700000000, 0.0094404500000000 ] - [ -0.0018438000000000, -0.0017817000000000, 0.0102902600000000 ] - [ 0.0005213200000000, 0.0000745100000000, 0.0102300200000000 ] - [ 0.0002244000000000, -0.0000137800000000, 0.0096895800000000 ] - [ 0.0000958900000000, 0.0010535100000000, 0.0082527000000000 ] - [ 0.0019682300000000, -0.0007197000000000, 0.0093798900000000 ] - [ 0.0005788700000000, 0.0000234700000000, 0.0095420700000000 ] - [ -0.0021234300000000, 0.0003435100000000, 0.0083954700000000 ] - [ 0.0005035400000000, -0.0000105200000000, 0.0094623000000000 ] - [ -0.0008101600000000, 0.0002380300000000, 0.0099509200000000 ] - [ 0.0008171000000000, -0.0010529400000000, 0.0097649000000000 ] - [ 0.0004644800000000, -0.0000228000000000, 0.0093316700000000 ] - [ -0.0002204200000000, 0.0000721700000000, 0.0094456900000000 ] - [ 0.0005259400000000, 0.0000385000000000, 0.0095263300000000 ] - [ 0.1071526100000000, 0.0064455400000000, 0.0346560700000000 ] - [ 0.0066475100000000, 0.0178528600000000, 0.0012360700000000 ] - [ 0.0073370500000000, 0.0179892600000000, 0.0015806500000000 ] - [ 0.0067310400000000, 0.0178210300000000, 0.0012232800000000 ] - [ 0.0008434200000000, -0.0014116400000000, -0.0003677400000000 ] - [ -0.0009495600000000, -0.0006301600000000, -0.0013646400000000 ] - [ 0.0005436400000000, -0.0012628300000000, -0.0020991000000000 ] - [ -0.0003477400000000, -0.0007819000000000, -0.0015984100000000 ] - [ -0.0009682100000000, -0.0005455800000000, -0.0054612900000000 ] - [ -0.0002285300000000, 0.0011403300000000, -0.0025379700000000 ] - [ 0.0006255900000000, 0.0012224300000000, -0.0026897800000000 ] - [ -0.0004375900000000, 0.0010643100000000, -0.0027113000000000 ] - [ -0.0149038600000000, 0.0180326200000000, -0.0010981500000000 ] - [ -0.0074791700000000, 0.0178053700000000, 0.0016275100000000 ] - [ -0.0065828700000000, 0.0178535600000000, 0.0011549200000000 ] - [ -0.0071085000000000, 0.0178377700000000, 0.0014122200000000 ] - [ 0.0068271800000000, -0.0179056500000000, 0.0014281500000000 ] - [ 0.0068273100000000, -0.0179238500000000, 0.0015787300000000 ] - [ 0.0067343400000000, -0.0180467900000000, 0.0011882800000000 ] - [ 0.0067335500000000, -0.0177059600000000, 0.0010121000000000 ] - [ -0.0015516100000000, 0.0004939800000000, -0.0005435900000000 ] - [ -0.0069198700000000, 0.0018385200000000, -0.0067975000000000 ] - [ -0.0003565000000000, 0.0007575500000000, -0.0016186100000000 ] - [ 0.0000649200000000, 0.0010068800000000, -0.0015806000000000 ] - [ -0.0000108000000000, -0.0009497500000000, -0.0025203800000000 ] - [ 0.0008818100000000, -0.0028537100000000, -0.0022826100000000 ] - [ -0.0002111500000000, -0.0011927100000000, -0.0024866000000000 ] - [ -0.0008596000000000, -0.0008460700000000, -0.0035721300000000 ] - [ -0.0072172700000000, -0.0178143100000000, 0.0014999700000000 ] - [ -0.0075549500000000, -0.0167692900000000, 0.0010890700000000 ] - [ -0.0071664600000000, -0.0178387500000000, 0.0015099100000000 ] - [ -0.0066547900000000, -0.0178837800000000, 0.0010667200000000 ] - [ 0.0076848000000000, 0.0172593800000000, 0.0019206100000000 ] - [ 0.0067135600000000, 0.0178704800000000, 0.0012327300000000 ] - [ 0.0076837000000000, 0.0190182300000000, 0.0012816200000000 ] - [ 0.0067141300000000, 0.0178144900000000, 0.0012963400000000 ] - [ -0.0012466100000000, 0.0017960400000000, -0.0048545300000000 ] - [ -0.0004079400000000, -0.0008178400000000, -0.0015108200000000 ] - [ 0.0004510700000000, -0.0007614600000000, -0.0016209300000000 ] - [ -0.0003768500000000, -0.0007447300000000, -0.0015577000000000 ] - [ -0.0007866200000000, 0.0037654100000000, -0.0021219100000000 ] - [ -0.0002394500000000, 0.0011511200000000, -0.0025345200000000 ] - [ 0.0004737200000000, 0.0015709900000000, -0.0031206600000000 ] - [ -0.0002751400000000, 0.0011009000000000, -0.0026063200000000 ] - [ -0.0067193900000000, 0.0180235600000000, 0.0010153800000000 ] - [ -0.0071626800000000, 0.0178103200000000, 0.0014469800000000 ] - [ -0.0067185300000000, 0.0177476300000000, 0.0016770500000000 ] - [ -0.0071623800000000, 0.0178870700000000, 0.0015308900000000 ] - [ 0.0067491300000000, -0.0178872100000000, 0.0009667500000000 ] - [ 0.0068719100000000, -0.0177561100000000, 0.0012863300000000 ] - [ 0.0068719000000000, -0.0177663800000000, 0.0016454500000000 ] - [ 0.0067465900000000, -0.0182909800000000, 0.0009417300000000 ] - [ -0.0003866000000000, 0.0007720900000000, -0.0015913100000000 ] - [ -0.0002086100000000, 0.0007101200000000, -0.0014071700000000 ] - [ -0.0001490200000000, 0.0007057800000000, -0.0015141100000000 ] - [ 0.0001646600000000, 0.0009022400000000, -0.0016502000000000 ] - [ -0.0003221200000000, -0.0009818400000000, -0.0024680900000000 ] - [ -0.0002675100000000, -0.0016105100000000, -0.0025652600000000 ] - [ -0.0002304100000000, -0.0010556300000000, -0.0027309800000000 ] - [ -0.0007102400000000, -0.0014878200000000, -0.0019534300000000 ] - [ -0.0072470100000000, -0.0177815800000000, 0.0014324900000000 ] - [ -0.0077425300000000, -0.0197747600000000, 0.0060001200000000 ] - [ -0.0072471900000000, -0.0176621500000000, 0.0016863500000000 ] - [ -0.0077556200000000, -0.0181463500000000, -0.0019567900000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025676700000000, -0.0013091200000000, -0.0041655100000000 ] - [ 0.0017981600000000, -0.0020458600000000, -0.0046048100000000 ] - [ 0.0018447100000000, -0.0017191900000000, -0.0048376400000000 ] - [ 0.0018083600000000, -0.0020399300000000, -0.0045823500000000 ] - [ -0.0021573100000000, -0.0024026700000000, -0.0045338400000000 ] - [ -0.0017822300000000, -0.0020453000000000, -0.0046102500000000 ] - [ -0.0018489900000000, -0.0020415700000000, -0.0045789700000000 ] - [ -0.0017895500000000, -0.0020065400000000, -0.0045729200000000 ] - [ 0.0018047200000000, 0.0021118300000000, -0.0044754000000000 ] - [ 0.0017983400000000, 0.0021359500000000, -0.0046311600000000 ] - [ 0.0018179300000000, 0.0020212500000000, -0.0045864200000000 ] - [ 0.0018476400000000, 0.0022178300000000, -0.0045020300000000 ] - [ -0.0017873400000000, 0.0020353300000000, -0.0045801300000000 ] - [ -0.0090338700000000, 0.0070258600000000, 0.0044594600000000 ] - [ -0.0017894000000000, 0.0020311200000000, -0.0045915400000000 ] - [ -0.0017201700000000, 0.0022024300000000, -0.0046770800000000 ] - [ -0.0000272500000000, 0.0044932100000000, 0.0042072600000000 ] - [ 0.0018036500000000, -0.0020354200000000, -0.0045896700000000 ] - [ 0.0017227500000000, -0.0021750400000000, -0.0041890500000000 ] - [ 0.0017957300000000, -0.0020366800000000, -0.0045665500000000 ] - [ -0.0020899400000000, -0.0016742800000000, -0.0045162000000000 ] - [ -0.0017429300000000, -0.0020341900000000, -0.0045749400000000 ] - [ -0.0013397800000000, -0.0019351400000000, -0.0038461400000000 ] - [ -0.0017848600000000, -0.0020094900000000, -0.0045710500000000 ] - [ 0.0018243200000000, 0.0020040000000000, -0.0046059400000000 ] - [ 0.0017961100000000, 0.0020320200000000, -0.0046560900000000 ] - [ 0.0018127800000000, 0.0019760900000000, -0.0045200400000000 ] - [ 0.0016741100000000, 0.0019564300000000, -0.0043998400000000 ] - [ -0.0017553400000000, 0.0020012200000000, -0.0045971500000000 ] - [ -0.0016283800000000, 0.0016250900000000, -0.0043379600000000 ] - [ -0.0017546600000000, 0.0020166100000000, -0.0045452800000000 ] - [ -0.0018077500000000, 0.0019255900000000, -0.0043334900000000 ] - [ 0.0017188000000000, 0.0070138500000000, 0.0009653100000000 ] - [ 0.0000586900000000, -0.0026944200000000, 0.0009708300000000 ] - [ 0.0001235000000000, -0.0025984400000000, 0.0012454000000000 ] - [ 0.0000476800000000, -0.0027213300000000, 0.0010044200000000 ] - [ 0.0000085400000000, 0.0026558500000000, 0.0009223500000000 ] - [ 0.0010626200000000, 0.0023207000000000, -0.0001911300000000 ] - [ -0.0000983000000000, 0.0027548900000000, 0.0009758800000000 ] - [ -0.0002688400000000, 0.0021959400000000, 0.0013563100000000 ] - [ 0.0005984100000000, -0.0031871500000000, 0.0014311700000000 ] - [ 0.0000163600000000, -0.0027504200000000, 0.0011500100000000 ] - [ -0.0008593300000000, -0.0049224200000000, -0.0005322600000000 ] - [ 0.0000667500000000, -0.0027828500000000, 0.0010070500000000 ] - [ 0.0002625900000000, 0.0027552400000000, 0.0013742100000000 ] - [ -0.0006004800000000, 0.0027662800000000, 0.0012655300000000 ] - [ -0.0000239900000000, 0.0027885800000000, 0.0009539700000000 ] - [ -0.0001933800000000, 0.0031159400000000, 0.0017598500000000 ] - [ 0.0000281800000000, -0.0000012100000000, 0.0095332200000000 ] - [ 0.0004646800000000, -0.0001838100000000, 0.0092231200000000 ] - [ 0.0001197600000000, 0.0000330700000000, 0.0094844900000000 ] - [ 0.0004510100000000, 0.0075882200000000, 0.0045154900000000 ] - [ -0.0012183500000000, -0.0002196300000000, 0.0088071500000000 ] - [ 0.0000518500000000, 0.0000669200000000, 0.0095484700000000 ] - [ -0.0003989700000000, 0.0002683700000000, 0.0094019500000000 ] - [ 0.0002472100000000, -0.0000107900000000, 0.0093240600000000 ] - [ 0.0001048400000000, 0.0000050800000000, 0.0094713000000000 ] - [ -0.0022792000000000, -0.0022636000000000, 0.0101242400000000 ] - [ 0.0000578400000000, -0.0000146700000000, 0.0095115800000000 ] - [ 0.0000428000000000, -0.0004727900000000, 0.0098816300000000 ] - [ 0.0016109800000000, -0.0002274600000000, 0.0091307900000000 ] - [ -0.0002140200000000, 0.0001682300000000, 0.0093192500000000 ] - [ 0.0000846000000000, -0.0000941900000000, 0.0097084400000000 ] - [ 0.0000418100000000, -0.0000382500000000, 0.0096387900000000 ] - [ 0.0182711900000000, -0.0226137100000000, -0.0079996300000000 ] - [ 0.0069401600000000, 0.0178215900000000, 0.0014022400000000 ] - [ 0.0068024900000000, 0.0177363800000000, 0.0013184600000000 ] - [ 0.0069713400000000, 0.0178267700000000, 0.0013997300000000 ] - [ 0.0001734300000000, 0.0019221100000000, -0.0032343100000000 ] - [ -0.0001305000000000, -0.0007212000000000, -0.0015155400000000 ] - [ -0.0001304800000000, 0.0000527100000000, -0.0013656200000000 ] - [ -0.0000700900000000, -0.0007240300000000, -0.0015952600000000 ] - [ 0.0048404200000000, 0.0011597100000000, 0.0021300000000000 ] - [ -0.0000214900000000, 0.0011399000000000, -0.0025688400000000 ] - [ 0.0001321200000000, 0.0009542800000000, -0.0028386000000000 ] - [ -0.0000166100000000, 0.0011153700000000, -0.0026002100000000 ] - [ -0.0067430200000000, 0.0160665600000000, 0.0010828600000000 ] - [ -0.0069863200000000, 0.0176597500000000, 0.0014574800000000 ] - [ -0.0069385500000000, 0.0177523700000000, 0.0014136700000000 ] - [ -0.0069535000000000, 0.0178271300000000, 0.0014096000000000 ] - [ 0.0068664700000000, -0.0177671600000000, 0.0015562800000000 ] - [ 0.0068883200000000, -0.0177683300000000, 0.0015925800000000 ] - [ 0.0070850800000000, -0.0176599700000000, 0.0015797600000000 ] - [ 0.0067449800000000, -0.0176603300000000, 0.0010330600000000 ] - [ -0.0001233900000000, 0.0007550100000000, -0.0014458900000000 ] - [ -0.0010158700000000, 0.0001843200000000, -0.0028562600000000 ] - [ 0.0001905100000000, 0.0005513400000000, -0.0016030700000000 ] - [ 0.0000703900000000, 0.0005065500000000, -0.0016931300000000 ] - [ 0.0000610200000000, -0.0010889400000000, -0.0025645800000000 ] - [ -0.0005729400000000, -0.0019552200000000, -0.0020631500000000 ] - [ -0.0000007000000000, -0.0011383400000000, -0.0025908300000000 ] - [ -0.0009287900000000, -0.0008459600000000, -0.0037116500000000 ] - [ -0.0069775500000000, -0.0178050400000000, 0.0014163900000000 ] - [ -0.0080156800000000, -0.0151324900000000, 0.0014396900000000 ] - [ -0.0069528900000000, -0.0178190700000000, 0.0013905100000000 ] - [ -0.0069082900000000, -0.0177271800000000, 0.0012698200000000 ] - [ 0.0057643300000000, 0.0191756600000000, 0.0000012200000000 ] - [ 0.0069786100000000, 0.0178407700000000, 0.0013400100000000 ] - [ 0.0075305500000000, 0.0191603500000000, 0.0008376300000000 ] - [ 0.0069221400000000, 0.0178406400000000, 0.0013718900000000 ] - [ -0.0050011300000000, 0.0025506200000000, -0.0067326200000000 ] - [ -0.0000557700000000, -0.0007886900000000, -0.0015296000000000 ] - [ 0.0001237600000000, -0.0007321300000000, -0.0017491500000000 ] - [ -0.0000229100000000, -0.0007919400000000, -0.0015512800000000 ] - [ -0.0030816800000000, 0.0068886600000000, -0.0011885700000000 ] - [ -0.0000118100000000, 0.0011577400000000, -0.0025280700000000 ] - [ 0.0002476600000000, 0.0016530300000000, -0.0032817800000000 ] - [ -0.0000125100000000, 0.0011348600000000, -0.0025954000000000 ] - [ -0.0070440700000000, 0.0183969900000000, 0.0013015200000000 ] - [ -0.0069037200000000, 0.0177995600000000, 0.0012276900000000 ] - [ -0.0067739400000000, 0.0183935900000000, 0.0013578600000000 ] - [ -0.0069821000000000, 0.0177987400000000, 0.0013921000000000 ] - [ 0.0065012800000000, -0.0180673500000000, 0.0011701800000000 ] - [ 0.0070246400000000, -0.0178812900000000, 0.0013590400000000 ] - [ 0.0070363700000000, -0.0178820100000000, 0.0012718100000000 ] - [ 0.0069036900000000, -0.0180671700000000, 0.0012211300000000 ] - [ -0.0002436800000000, 0.0008954100000000, -0.0016000900000000 ] - [ 0.0014389700000000, 0.0013677000000000, -0.0018093300000000 ] - [ -0.0000309600000000, 0.0008381500000000, -0.0015354700000000 ] - [ 0.0000328100000000, 0.0008824100000000, -0.0015303800000000 ] - [ -0.0001078300000000, -0.0011745600000000, -0.0024742000000000 ] - [ -0.0001404900000000, -0.0008253400000000, -0.0026365100000000 ] - [ -0.0000463100000000, -0.0011316600000000, -0.0026639400000000 ] - [ 0.0002111000000000, -0.0009945200000000, -0.0026990200000000 ] - [ -0.0071292500000000, -0.0178195300000000, 0.0013514600000000 ] - [ -0.0066455000000000, -0.0180187400000000, 0.0010227000000000 ] - [ -0.0070093600000000, -0.0178200600000000, 0.0014452600000000 ] - [ -0.0050160300000000, -0.0179999700000000, 0.0042182000000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010057400000000, -0.0027548700000000, -0.0050227500000000 ] - [ 0.0017760700000000, -0.0020068400000000, -0.0045705200000000 ] - [ 0.0017315200000000, -0.0023346600000000, -0.0043364100000000 ] - [ 0.0017663400000000, -0.0020124600000000, -0.0045933900000000 ] - [ -0.0014128900000000, -0.0016505400000000, -0.0046317700000000 ] - [ -0.0017944500000000, -0.0020084600000000, -0.0045546800000000 ] - [ -0.0017267200000000, -0.0020126500000000, -0.0045855000000000 ] - [ -0.0017865200000000, -0.0020466800000000, -0.0045911600000000 ] - [ 0.0017718700000000, 0.0019397900000000, -0.0047006600000000 ] - [ 0.0017762800000000, 0.0019143600000000, -0.0045449300000000 ] - [ 0.0017574500000000, 0.0020304700000000, -0.0045889400000000 ] - [ 0.0017281400000000, 0.0018329900000000, -0.0046733000000000 ] - [ -0.0017898100000000, 0.0020173900000000, -0.0045847200000000 ] - [ 0.0055693400000000, -0.0029132600000000, -0.0137327000000000 ] - [ -0.0017872300000000, 0.0020215600000000, -0.0045724900000000 ] - [ -0.0018540800000000, 0.0018473800000000, -0.0044853200000000 ] - [ 0.0035391300000000, -0.0083093700000000, -0.0129562500000000 ] - [ 0.0017714900000000, -0.0020169000000000, -0.0045858800000000 ] - [ 0.0018454400000000, -0.0018768100000000, -0.0049853700000000 ] - [ 0.0017789600000000, -0.0020160100000000, -0.0046090700000000 ] - [ -0.0014908000000000, -0.0023762500000000, -0.0046464300000000 ] - [ -0.0018330100000000, -0.0020200400000000, -0.0045893600000000 ] - [ -0.0022311000000000, -0.0021173000000000, -0.0053135600000000 ] - [ -0.0017911500000000, -0.0020441100000000, -0.0045934500000000 ] - [ 0.0017517600000000, 0.0020485200000000, -0.0045690700000000 ] - [ 0.0017794000000000, 0.0020223200000000, -0.0045208900000000 ] - [ 0.0017621600000000, 0.0020763000000000, -0.0046558000000000 ] - [ 0.0018988700000000, 0.0020962900000000, -0.0047724700000000 ] - [ -0.0018207600000000, 0.0020518000000000, -0.0045670500000000 ] - [ -0.0019419600000000, 0.0024367200000000, -0.0048287200000000 ] - [ -0.0018216400000000, 0.0020362700000000, -0.0046191900000000 ] - [ -0.0017690900000000, 0.0021277000000000, -0.0048260000000000 ] - [ -0.0014772500000000, -0.0124753600000000, 0.0012586200000000 ] - [ -0.0000571200000000, -0.0027916300000000, 0.0010618400000000 ] - [ -0.0001204000000000, -0.0028961800000000, 0.0007905800000000 ] - [ -0.0000455500000000, -0.0027643600000000, 0.0010301800000000 ] - [ -0.0000060900000000, 0.0028277700000000, 0.0011130200000000 ] - [ -0.0010647300000000, 0.0031581400000000, 0.0022263600000000 ] - [ 0.0001010900000000, 0.0027270200000000, 0.0010578600000000 ] - [ 0.0002705800000000, 0.0032885100000000, 0.0006813300000000 ] - [ -0.0005777600000000, -0.0022920900000000, 0.0006098200000000 ] - [ -0.0000154900000000, -0.0027353600000000, 0.0008845400000000 ] - [ 0.0008379400000000, -0.0005595500000000, 0.0025536000000000 ] - [ -0.0000640600000000, -0.0027022100000000, 0.0010259600000000 ] - [ -0.0002611200000000, 0.0027273600000000, 0.0006609100000000 ] - [ 0.0006135800000000, 0.0027090200000000, 0.0007669400000000 ] - [ 0.0000256500000000, 0.0026962100000000, 0.0010818300000000 ] - [ 0.0001918200000000, 0.0023606700000000, 0.0002644900000000 ] - [ -0.0000297500000000, 0.0000009600000000, 0.0094777100000000 ] - [ -0.0004626100000000, 0.0001742600000000, 0.0097904400000000 ] - [ -0.0001241900000000, -0.0000348400000000, 0.0095264600000000 ] - [ -0.0003574300000000, -0.0077853300000000, 0.0147368300000000 ] - [ 0.0012204400000000, 0.0002191800000000, 0.0102050600000000 ] - [ -0.0000568300000000, -0.0000683000000000, 0.0094677400000000 ] - [ 0.0003982200000000, -0.0002760200000000, 0.0096135300000000 ] - [ -0.0002533200000000, 0.0000113100000000, 0.0096844500000000 ] - [ -0.0001063800000000, -0.0000047100000000, 0.0095402600000000 ] - [ 0.0022796200000000, 0.0023122000000000, 0.0088678800000000 ] - [ -0.0000581800000000, 0.0000156700000000, 0.0095008300000000 ] - [ -0.0000376300000000, 0.0004735100000000, 0.0091335700000000 ] - [ -0.0016111300000000, 0.0002347200000000, 0.0098787700000000 ] - [ 0.0002076800000000, -0.0001632200000000, 0.0096899600000000 ] - [ -0.0000878500000000, 0.0001003100000000, 0.0093018400000000 ] - [ -0.0000415200000000, 0.0000387600000000, 0.0093730900000000 ] - [ -0.0046978900000000, 0.0581267800000000, 0.0101150500000000 ] - [ 0.0069818700000000, 0.0178431500000000, 0.0013678200000000 ] - [ 0.0071179500000000, 0.0179320400000000, 0.0014488300000000 ] - [ 0.0069494300000000, 0.0178382000000000, 0.0013693300000000 ] - [ -0.0001812700000000, -0.0034839500000000, 0.0001440400000000 ] - [ 0.0001348700000000, -0.0008130900000000, -0.0015924400000000 ] - [ 0.0001232300000000, -0.0015804300000000, -0.0017476200000000 ] - [ 0.0000716000000000, -0.0008098000000000, -0.0015153900000000 ] - [ -0.0048631900000000, 0.0010961600000000, -0.0073121300000000 ] - [ 0.0000216600000000, 0.0011144400000000, -0.0025657200000000 ] - [ -0.0001338700000000, 0.0013008300000000, -0.0022958000000000 ] - [ 0.0000175100000000, 0.0011394200000000, -0.0025347200000000 ] - [ -0.0071499400000000, 0.0195931400000000, 0.0016967400000000 ] - [ -0.0069351900000000, 0.0180041100000000, 0.0013121100000000 ] - [ -0.0069827200000000, 0.0179142000000000, 0.0013544000000000 ] - [ -0.0069665200000000, 0.0178383000000000, 0.0013574300000000 ] - [ 0.0070538200000000, -0.0178959300000000, 0.0012133200000000 ] - [ 0.0070346400000000, -0.0178968700000000, 0.0011795400000000 ] - [ 0.0068348600000000, -0.0180047000000000, 0.0011901600000000 ] - [ 0.0071754100000000, -0.0180051800000000, 0.0017353900000000 ] - [ 0.0001304700000000, 0.0007809900000000, -0.0016690400000000 ] - [ 0.0010230800000000, 0.0013382700000000, -0.0002564300000000 ] - [ -0.0001895300000000, 0.0009826900000000, -0.0015073400000000 ] - [ -0.0000702200000000, 0.0010276100000000, -0.0014162100000000 ] - [ -0.0000624500000000, -0.0011658000000000, -0.0025705800000000 ] - [ 0.0006041700000000, -0.0003139800000000, -0.0030921200000000 ] - [ 0.0000007300000000, -0.0011153700000000, -0.0025441900000000 ] - [ 0.0009300100000000, -0.0014041700000000, -0.0014227400000000 ] - [ -0.0069441200000000, -0.0178586300000000, 0.0013515500000000 ] - [ -0.0058967500000000, -0.0205457000000000, 0.0013499500000000 ] - [ -0.0069680700000000, -0.0178447500000000, 0.0013769600000000 ] - [ -0.0070128400000000, -0.0179360100000000, 0.0014975700000000 ] - [ 0.0081351100000000, 0.0165152400000000, 0.0027396800000000 ] - [ 0.0069440500000000, 0.0178238900000000, 0.0014298500000000 ] - [ 0.0063902900000000, 0.0164998900000000, 0.0019280300000000 ] - [ 0.0069988300000000, 0.0178239800000000, 0.0013977900000000 ] - [ 0.0049752800000000, -0.0040723900000000, 0.0035710300000000 ] - [ 0.0000561300000000, -0.0007450700000000, -0.0015799600000000 ] - [ -0.0001211800000000, -0.0007927600000000, -0.0013665000000000 ] - [ 0.0000233500000000, -0.0007418100000000, -0.0015582000000000 ] - [ 0.0030408200000000, -0.0045788000000000, -0.0039418600000000 ] - [ 0.0000122900000000, 0.0010971600000000, -0.0026063600000000 ] - [ -0.0002486800000000, 0.0006020300000000, -0.0018554500000000 ] - [ 0.0000127400000000, 0.0011194300000000, -0.0025403400000000 ] - [ -0.0068787300000000, 0.0172678600000000, 0.0014692100000000 ] - [ -0.0070149100000000, 0.0178647700000000, 0.0015382300000000 ] - [ -0.0071521600000000, 0.0172642300000000, 0.0014210400000000 ] - [ -0.0069391000000000, 0.0178639500000000, 0.0013780700000000 ] - [ 0.0074173900000000, -0.0175979200000000, 0.0015994900000000 ] - [ 0.0068950800000000, -0.0177827500000000, 0.0014088800000000 ] - [ 0.0068844600000000, -0.0177833400000000, 0.0014954800000000 ] - [ 0.0070152800000000, -0.0175973800000000, 0.0015468500000000 ] - [ 0.0002455900000000, 0.0006375100000000, -0.0015091900000000 ] - [ -0.0014103400000000, 0.0001737700000000, -0.0013079400000000 ] - [ 0.0000302100000000, 0.0006957300000000, -0.0015737400000000 ] - [ -0.0000337800000000, 0.0006512200000000, -0.0015789500000000 ] - [ 0.0001086500000000, -0.0010804300000000, -0.0026604400000000 ] - [ 0.0001349500000000, -0.0014323300000000, -0.0024969700000000 ] - [ 0.0000463000000000, -0.0011224500000000, -0.0024705400000000 ] - [ -0.0002179600000000, -0.0012601700000000, -0.0024329300000000 ] - [ -0.0067923700000000, -0.0178442500000000, 0.0014171400000000 ] - [ -0.0072807900000000, -0.0176739600000000, 0.0017874900000000 ] - [ -0.0069104700000000, -0.0178447800000000, 0.0013219200000000 ] - [ -0.0089060500000000, -0.0176551000000000, -0.0014370400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022384800000000, -0.0011768200000000, -0.0039143000000000 ] - [ 0.0017070300000000, -0.0019996300000000, -0.0045472400000000 ] - [ 0.0018757400000000, -0.0023167300000000, -0.0046489300000000 ] - [ 0.0017166200000000, -0.0019903500000000, -0.0046059000000000 ] - [ -0.0018507700000000, -0.0024723400000000, -0.0042208600000000 ] - [ -0.0018510900000000, -0.0020202800000000, -0.0045490500000000 ] - [ -0.0017548500000000, -0.0019373500000000, -0.0048608400000000 ] - [ -0.0018147500000000, -0.0020838200000000, -0.0046312700000000 ] - [ 0.0018984100000000, 0.0020198200000000, -0.0042363000000000 ] - [ 0.0015052600000000, 0.0019876100000000, -0.0043453500000000 ] - [ 0.0017464000000000, 0.0020637300000000, -0.0047177300000000 ] - [ 0.0017416300000000, 0.0017742700000000, -0.0048175500000000 ] - [ -0.0018359600000000, 0.0020446500000000, -0.0045252100000000 ] - [ -0.0161735100000000, 0.0145623700000000, 0.0095711900000000 ] - [ -0.0018578600000000, 0.0020314000000000, -0.0046309100000000 ] - [ -0.0015868000000000, 0.0026301900000000, -0.0050758900000000 ] - [ -0.0013327800000000, 0.0044982300000000, -0.0003741100000000 ] - [ 0.0017367700000000, -0.0020174400000000, -0.0045818800000000 ] - [ 0.0015102700000000, -0.0020967300000000, -0.0050417900000000 ] - [ 0.0017385500000000, -0.0020103400000000, -0.0045981600000000 ] - [ -0.0020285800000000, -0.0018077200000000, -0.0045669800000000 ] - [ -0.0018987300000000, -0.0020769200000000, -0.0045773200000000 ] - [ -0.0021968000000000, -0.0020784300000000, -0.0051585000000000 ] - [ -0.0017953800000000, -0.0020640600000000, -0.0045844200000000 ] - [ 0.0018629500000000, 0.0019673800000000, -0.0045842400000000 ] - [ 0.0017737500000000, 0.0019304300000000, -0.0045838700000000 ] - [ 0.0015796300000000, 0.0020707900000000, -0.0046537100000000 ] - [ 0.0018915300000000, 0.0021952300000000, -0.0047339100000000 ] - [ -0.0018145300000000, 0.0020611500000000, -0.0045800200000000 ] - [ -0.0020461900000000, 0.0020591400000000, -0.0042481700000000 ] - [ -0.0018710300000000, 0.0020570000000000, -0.0046148500000000 ] - [ -0.0015644100000000, 0.0022346600000000, -0.0047739400000000 ] - [ 0.0359402800000000, -0.0037542400000000, 0.0356170500000000 ] - [ -0.0003057200000000, -0.0027840700000000, 0.0012225200000000 ] - [ 0.0002386900000000, -0.0030085400000000, 0.0003551100000000 ] - [ -0.0001522400000000, -0.0028815600000000, 0.0008422400000000 ] - [ -0.0000612700000000, 0.0027412000000000, 0.0013283500000000 ] - [ 0.0001355800000000, 0.0034569000000000, 0.0007078900000000 ] - [ -0.0003874300000000, 0.0027593900000000, 0.0008286400000000 ] - [ 0.0005260300000000, 0.0037017100000000, 0.0001354700000000 ] - [ -0.0000682100000000, -0.0026054600000000, 0.0007896200000000 ] - [ -0.0001536900000000, -0.0027395500000000, 0.0009623100000000 ] - [ 0.0003410700000000, -0.0031120900000000, 0.0000897000000000 ] - [ -0.0001744900000000, -0.0026521300000000, 0.0009676900000000 ] - [ -0.0003299500000000, 0.0029730400000000, 0.0008124400000000 ] - [ 0.0024454300000000, 0.0016338400000000, 0.0005083700000000 ] - [ 0.0000357900000000, 0.0026012100000000, 0.0010798100000000 ] - [ -0.0009254500000000, 0.0023176100000000, 0.0017976400000000 ] - [ -0.0003822700000000, -0.0000763700000000, 0.0095290200000000 ] - [ 0.0012204500000000, -0.0000552200000000, 0.0087278200000000 ] - [ -0.0002449400000000, -0.0000125300000000, 0.0094966900000000 ] - [ -0.0001859200000000, -0.0041720900000000, 0.0135556400000000 ] - [ -0.0014849600000000, -0.0000063900000000, 0.0083812300000000 ] - [ -0.0002098900000000, -0.0002007500000000, 0.0096006900000000 ] - [ 0.0005094100000000, -0.0000372100000000, 0.0095544000000000 ] - [ -0.0013130800000000, 0.0004803700000000, 0.0096403900000000 ] - [ -0.0002819600000000, -0.0000103200000000, 0.0096095500000000 ] - [ 0.0021451100000000, 0.0016396100000000, 0.0103782400000000 ] - [ -0.0002411200000000, 0.0000065600000000, 0.0094464200000000 ] - [ 0.0005383600000000, -0.0003772400000000, 0.0080469200000000 ] - [ -0.0015046800000000, 0.0004797500000000, 0.0108877000000000 ] - [ 0.0000094900000000, -0.0000510500000000, 0.0097662600000000 ] - [ 0.0000622400000000, -0.0000066500000000, 0.0089026600000000 ] - [ 0.0000168000000000, -0.0000213500000000, 0.0090393500000000 ] - [ -0.0246527000000000, 0.0088669300000000, -0.0781194500000000 ] - [ 0.0071124100000000, 0.0178495100000000, 0.0013834200000000 ] - [ 0.0067685500000000, 0.0177678200000000, 0.0020199100000000 ] - [ 0.0071258000000000, 0.0178475100000000, 0.0015471300000000 ] - [ -0.0001262000000000, -0.0004692500000000, -0.0013410500000000 ] - [ 0.0004029900000000, -0.0009471400000000, -0.0016905300000000 ] - [ -0.0001924900000000, -0.0006285400000000, -0.0006327800000000 ] - [ 0.0001652400000000, -0.0007714300000000, -0.0015045200000000 ] - [ 0.0062454200000000, 0.0032730900000000, 0.0015732000000000 ] - [ 0.0001424200000000, 0.0011232000000000, -0.0026350700000000 ] - [ -0.0003388100000000, 0.0010518400000000, -0.0018522800000000 ] - [ 0.0002459600000000, 0.0012139600000000, -0.0023957700000000 ] - [ -0.0094330000000000, 0.0175250200000000, -0.0002946900000000 ] - [ -0.0067218700000000, 0.0179047900000000, 0.0010222000000000 ] - [ -0.0071918800000000, 0.0178642200000000, 0.0017726600000000 ] - [ -0.0069386400000000, 0.0178582200000000, 0.0013546000000000 ] - [ 0.0067693900000000, -0.0180380000000000, 0.0012973700000000 ] - [ 0.0069199700000000, -0.0180031800000000, 0.0012957600000000 ] - [ 0.0073345800000000, -0.0174817700000000, 0.0019171500000000 ] - [ 0.0071617200000000, -0.0180277200000000, 0.0019206200000000 ] - [ -0.0001158800000000, 0.0007847400000000, -0.0015151300000000 ] - [ 0.0030920900000000, 0.0000090900000000, -0.0010844300000000 ] - [ 0.0005848000000000, 0.0005899300000000, -0.0014109200000000 ] - [ -0.0003931000000000, 0.0010211600000000, -0.0011226200000000 ] - [ 0.0001887500000000, -0.0010009400000000, -0.0026385100000000 ] - [ 0.0002219900000000, -0.0025295000000000, -0.0032217700000000 ] - [ 0.0000702300000000, -0.0011457100000000, -0.0024525300000000 ] - [ 0.0013571700000000, -0.0016771300000000, -0.0009668200000000 ] - [ -0.0068491000000000, -0.0178644900000000, 0.0012359600000000 ] - [ -0.0072581100000000, -0.0178751600000000, -0.0004010000000000 ] - [ -0.0068392800000000, -0.0178386600000000, 0.0013893500000000 ] - [ -0.0072821400000000, -0.0177174300000000, 0.0019021400000000 ] - [ 0.0070673200000000, 0.0172876800000000, 0.0018667900000000 ] - [ 0.0070519500000000, 0.0178189800000000, 0.0014545500000000 ] - [ 0.0064304600000000, 0.0164510600000000, 0.0018691600000000 ] - [ 0.0071159200000000, 0.0177876500000000, 0.0014548100000000 ] - [ 0.0055231800000000, -0.0054935900000000, 0.0019927400000000 ] - [ 0.0001431500000000, -0.0007035600000000, -0.0016730700000000 ] - [ -0.0000024100000000, -0.0004907000000000, -0.0014330200000000 ] - [ 0.0000940800000000, -0.0007034000000000, -0.0014773600000000 ] - [ -0.0014199400000000, 0.0040884000000000, -0.0018138600000000 ] - [ 0.0001019300000000, 0.0010733300000000, -0.0026147400000000 ] - [ -0.0002856700000000, 0.0006843200000000, -0.0018014300000000 ] - [ 0.0001007600000000, 0.0011429400000000, -0.0025503300000000 ] - [ -0.0066729400000000, 0.0178014100000000, 0.0016658800000000 ] - [ -0.0068187000000000, 0.0178386500000000, 0.0014893800000000 ] - [ -0.0073305800000000, 0.0177485000000000, 0.0016662700000000 ] - [ -0.0069020000000000, 0.0176758900000000, 0.0014888800000000 ] - [ 0.0074053500000000, -0.0176692400000000, 0.0013249600000000 ] - [ 0.0067048100000000, -0.0177207100000000, 0.0013869700000000 ] - [ 0.0070624800000000, -0.0178071600000000, 0.0013857600000000 ] - [ 0.0073768400000000, -0.0176193800000000, 0.0013230000000000 ] - [ 0.0003431900000000, 0.0006745600000000, -0.0015836100000000 ] - [ -0.0007446000000000, 0.0001113300000000, -0.0015742400000000 ] - [ 0.0001458200000000, 0.0008395700000000, -0.0014279800000000 ] - [ -0.0000545800000000, 0.0005156200000000, -0.0012012600000000 ] - [ 0.0001361400000000, -0.0010342800000000, -0.0027179100000000 ] - [ 0.0000082500000000, -0.0004229800000000, -0.0028725900000000 ] - [ 0.0001112900000000, -0.0011846700000000, -0.0024779500000000 ] - [ -0.0011050500000000, -0.0016989000000000, -0.0014761600000000 ] - [ -0.0066638000000000, -0.0178934600000000, 0.0013279000000000 ] - [ -0.0102692400000000, -0.0206473800000000, 0.0078349900000000 ] - [ -0.0069162300000000, -0.0177992600000000, 0.0013270900000000 ] - [ -0.0023199600000000, -0.0174516500000000, 0.0078889800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013305900000000, -0.0028842600000000, -0.0052571600000000 ] - [ 0.0018649700000000, -0.0020603800000000, -0.0046273700000000 ] - [ 0.0016957100000000, -0.0017434700000000, -0.0045252500000000 ] - [ 0.0018560900000000, -0.0020687700000000, -0.0045684100000000 ] - [ -0.0017220100000000, -0.0015855800000000, -0.0049500700000000 ] - [ -0.0017211900000000, -0.0020398100000000, -0.0046145800000000 ] - [ -0.0018171900000000, -0.0021210400000000, -0.0043020800000000 ] - [ -0.0017588200000000, -0.0019757700000000, -0.0045317800000000 ] - [ 0.0016774800000000, 0.0020404800000000, -0.0049389400000000 ] - [ 0.0020729700000000, 0.0020723100000000, -0.0048276300000000 ] - [ 0.0018255300000000, 0.0019953400000000, -0.0044570200000000 ] - [ 0.0018304600000000, 0.0022810400000000, -0.0043570000000000 ] - [ -0.0017370100000000, 0.0020141900000000, -0.0046385800000000 ] - [ 0.0131067100000000, -0.0108268100000000, -0.0190220800000000 ] - [ -0.0017145600000000, 0.0020269300000000, -0.0045317200000000 ] - [ -0.0019871900000000, 0.0014343000000000, -0.0040913600000000 ] - [ 0.0048120700000000, -0.0082267200000000, -0.0085915900000000 ] - [ 0.0018357100000000, -0.0020408600000000, -0.0045933400000000 ] - [ 0.0020578300000000, -0.0019675400000000, -0.0041310600000000 ] - [ 0.0018338100000000, -0.0020485800000000, -0.0045764100000000 ] - [ -0.0015473700000000, -0.0022533900000000, -0.0045963900000000 ] - [ -0.0016748400000000, -0.0019837700000000, -0.0045866100000000 ] - [ -0.0013723600000000, -0.0019794400000000, -0.0039964300000000 ] - [ -0.0017769500000000, -0.0019962100000000, -0.0045786900000000 ] - [ 0.0017103400000000, 0.0020919000000000, -0.0045908100000000 ] - [ 0.0017988900000000, 0.0021276300000000, -0.0045905700000000 ] - [ 0.0019936600000000, 0.0019890100000000, -0.0045207800000000 ] - [ 0.0016817300000000, 0.0018645900000000, -0.0044422800000000 ] - [ -0.0017594500000000, 0.0019982700000000, -0.0045836800000000 ] - [ -0.0015276500000000, 0.0020048100000000, -0.0049111600000000 ] - [ -0.0017026600000000, 0.0020031200000000, -0.0045488000000000 ] - [ -0.0020084400000000, 0.0018253700000000, -0.0043905300000000 ] - [ -0.0370891400000000, -0.0017395700000000, -0.0340799200000000 ] - [ 0.0003076000000000, -0.0027014000000000, 0.0008137000000000 ] - [ -0.0002369700000000, -0.0024839800000000, 0.0016771200000000 ] - [ 0.0001567800000000, -0.0026095400000000, 0.0011918500000000 ] - [ 0.0000640700000000, 0.0027435700000000, 0.0007028000000000 ] - [ -0.0001325500000000, 0.0020160500000000, 0.0013309700000000 ] - [ 0.0003926400000000, 0.0027258800000000, 0.0012043500000000 ] - [ -0.0005200500000000, 0.0017867300000000, 0.0018959300000000 ] - [ 0.0000675600000000, -0.0028780700000000, 0.0012515700000000 ] - [ 0.0001572200000000, -0.0027486200000000, 0.0010744700000000 ] - [ -0.0003344500000000, -0.0023697300000000, 0.0019524100000000 ] - [ 0.0001764300000000, -0.0028341000000000, 0.0010689600000000 ] - [ 0.0003335700000000, 0.0025093200000000, 0.0012245600000000 ] - [ -0.0024397600000000, 0.0038562300000000, 0.0015176700000000 ] - [ -0.0000330300000000, 0.0028864600000000, 0.0009587400000000 ] - [ 0.0009256400000000, 0.0031721900000000, 0.0002288000000000 ] - [ 0.0003831600000000, 0.0000773300000000, 0.0094833500000000 ] - [ -0.0012290700000000, 0.0000517500000000, 0.0102771500000000 ] - [ 0.0002423300000000, 0.0000112500000000, 0.0095177600000000 ] - [ 0.0002436600000000, 0.0039979400000000, 0.0055925000000000 ] - [ 0.0014968500000000, 0.0000046200000000, 0.0106423700000000 ] - [ 0.0002114100000000, 0.0002002600000000, 0.0094098100000000 ] - [ -0.0005075900000000, 0.0000347100000000, 0.0094636500000000 ] - [ 0.0013036200000000, -0.0004760400000000, 0.0093733900000000 ] - [ 0.0002826900000000, 0.0000106100000000, 0.0094038000000000 ] - [ -0.0021511900000000, -0.0016275700000000, 0.0086305100000000 ] - [ 0.0002420400000000, -0.0000056900000000, 0.0095681100000000 ] - [ -0.0005382300000000, 0.0003816200000000, 0.0109682700000000 ] - [ 0.0015116600000000, -0.0004789800000000, 0.0081159700000000 ] - [ -0.0000092000000000, 0.0000513300000000, 0.0092477100000000 ] - [ -0.0000645500000000, 0.0000071300000000, 0.0101101900000000 ] - [ -0.0000200000000000, 0.0000226400000000, 0.0099748400000000 ] - [ 0.0392495100000000, 0.0269856900000000, 0.0815121400000000 ] - [ 0.0068130300000000, 0.0178128300000000, 0.0013885600000000 ] - [ 0.0071566800000000, 0.0178954200000000, 0.0007575600000000 ] - [ 0.0067999300000000, 0.0178145000000000, 0.0012262300000000 ] - [ 0.0001260000000000, -0.0010531100000000, -0.0017810200000000 ] - [ -0.0004007200000000, -0.0005814500000000, -0.0014288700000000 ] - [ 0.0001947400000000, -0.0009006000000000, -0.0024887300000000 ] - [ -0.0001659800000000, -0.0007568200000000, -0.0016148200000000 ] - [ -0.0063434100000000, -0.0011073100000000, -0.0067908600000000 ] - [ -0.0001435800000000, 0.0011223000000000, -0.0025011100000000 ] - [ 0.0003356300000000, 0.0011912000000000, -0.0032792400000000 ] - [ -0.0002443600000000, 0.0010317000000000, -0.0027390900000000 ] - [ -0.0044869300000000, 0.0181362400000000, 0.0030778600000000 ] - [ -0.0072017900000000, 0.0177572500000000, 0.0017474500000000 ] - [ -0.0067329100000000, 0.0178022500000000, 0.0009962800000000 ] - [ -0.0069883600000000, 0.0178034800000000, 0.0014180400000000 ] - [ 0.0071570700000000, -0.0176226700000000, 0.0014747700000000 ] - [ 0.0070019300000000, -0.0176577900000000, 0.0014726100000000 ] - [ 0.0065888400000000, -0.0181813900000000, 0.0008522400000000 ] - [ 0.0067641900000000, -0.0176355700000000, 0.0008547100000000 ] - [ 0.0001234300000000, 0.0007465100000000, -0.0016085300000000 ] - [ -0.0030580100000000, 0.0014976500000000, -0.0020736900000000 ] - [ -0.0005891800000000, 0.0009411000000000, -0.0017103300000000 ] - [ 0.0003931500000000, 0.0005086800000000, -0.0019955100000000 ] - [ -0.0001905800000000, -0.0012439700000000, -0.0024971900000000 ] - [ -0.0001911800000000, 0.0002604900000000, -0.0019245300000000 ] - [ -0.0000706700000000, -0.0010985900000000, -0.0026832200000000 ] - [ -0.0013435900000000, -0.0005699600000000, -0.0041583800000000 ] - [ -0.0070758100000000, -0.0177966800000000, 0.0015350600000000 ] - [ -0.0066643400000000, -0.0177827800000000, 0.0031565400000000 ] - [ -0.0070861800000000, -0.0178225100000000, 0.0013826100000000 ] - [ -0.0066434300000000, -0.0179426100000000, 0.0008700900000000 ] - [ 0.0068579200000000, 0.0183753700000000, 0.0009034900000000 ] - [ 0.0068726800000000, 0.0178426400000000, 0.0013172000000000 ] - [ 0.0074910200000000, 0.0191870300000000, 0.0009059800000000 ] - [ 0.0068091600000000, 0.0178745600000000, 0.0013174700000000 ] - [ -0.0056146500000000, 0.0040351300000000, -0.0051587300000000 ] - [ -0.0001432900000000, -0.0008248700000000, -0.0014474000000000 ] - [ 0.0000013600000000, -0.0010299700000000, -0.0016801100000000 ] - [ -0.0000949800000000, -0.0008255200000000, -0.0016418500000000 ] - [ 0.0014216900000000, -0.0018380000000000, -0.0033233900000000 ] - [ -0.0001017900000000, 0.0011715200000000, -0.0025211700000000 ] - [ 0.0002864700000000, 0.0015573300000000, -0.0033326800000000 ] - [ -0.0001007000000000, 0.0011029000000000, -0.0025854700000000 ] - [ -0.0072544500000000, 0.0178620800000000, 0.0011032100000000 ] - [ -0.0071079600000000, 0.0178226100000000, 0.0012830200000000 ] - [ -0.0065942200000000, 0.0179137200000000, 0.0011030000000000 ] - [ -0.0070229000000000, 0.0179840000000000, 0.0012831700000000 ] - [ 0.0065176400000000, -0.0179923600000000, 0.0014448100000000 ] - [ 0.0072175300000000, -0.0179415800000000, 0.0013863700000000 ] - [ 0.0068610500000000, -0.0178551500000000, 0.0013858600000000 ] - [ 0.0065438300000000, -0.0180464400000000, 0.0014429800000000 ] - [ -0.0003437900000000, 0.0008555900000000, -0.0015364100000000 ] - [ 0.0007464100000000, 0.0014207000000000, -0.0015459700000000 ] - [ -0.0001461300000000, 0.0006886200000000, -0.0016919500000000 ] - [ 0.0000532200000000, 0.0010126600000000, -0.0019188100000000 ] - [ -0.0001377400000000, -0.0012120400000000, -0.0024169000000000 ] - [ -0.0000087800000000, -0.0018184500000000, -0.0022627300000000 ] - [ -0.0001117700000000, -0.0010601800000000, -0.0026574800000000 ] - [ 0.0011078600000000, -0.0005428900000000, -0.0036611800000000 ] - [ -0.0072605700000000, -0.0177673100000000, 0.0014434200000000 ] - [ -0.0036159900000000, -0.0149896100000000, -0.0051028600000000 ] - [ -0.0070075500000000, -0.0178626800000000, 0.0014430400000000 ] - [ -0.0115537100000000, -0.0182140600000000, -0.0050487800000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010118800000000, -0.0024229300000000, -0.0066305300000000 ] - [ 0.0015415200000000, -0.0019601100000000, -0.0046473800000000 ] - [ 0.0021643800000000, -0.0025100200000000, -0.0050779700000000 ] - [ 0.0015841400000000, -0.0019496800000000, -0.0045522100000000 ] - [ -0.0025834100000000, -0.0016265200000000, -0.0026150500000000 ] - [ -0.0020325600000000, -0.0020943900000000, -0.0045209500000000 ] - [ -0.0014143100000000, -0.0015430600000000, -0.0040864600000000 ] - [ -0.0019903700000000, -0.0021041000000000, -0.0046185600000000 ] - [ 0.0019647800000000, 0.0022635400000000, -0.0048188300000000 ] - [ 0.0013142200000000, 0.0019030200000000, -0.0042139000000000 ] - [ 0.0018454700000000, 0.0017913700000000, -0.0045878600000000 ] - [ 0.0016615300000000, 0.0016480600000000, -0.0047106400000000 ] - [ -0.0022588600000000, 0.0021514600000000, -0.0049527400000000 ] - [ -0.0016023200000000, 0.0017914300000000, -0.0043529500000000 ] - [ -0.0019135500000000, 0.0024021800000000, -0.0044608000000000 ] - [ -0.0017278200000000, 0.0022628200000000, -0.0045833000000000 ] - [ 0.0022029400000000, -0.0022959000000000, -0.0044683000000000 ] - [ 0.0015489600000000, -0.0019118700000000, -0.0045644800000000 ] - [ 0.0019388400000000, -0.0021431500000000, -0.0045467800000000 ] - [ 0.0016089000000000, -0.0019457800000000, -0.0045856400000000 ] - [ -0.0013764300000000, -0.0017616800000000, -0.0046995400000000 ] - [ -0.0020254600000000, -0.0021424700000000, -0.0046060100000000 ] - [ -0.0016359600000000, -0.0019122100000000, -0.0046243700000000 ] - [ -0.0019656000000000, -0.0021087600000000, -0.0045846800000000 ] - [ 0.0012722800000000, 0.0012777100000000, -0.0043080700000000 ] - [ 0.0016070300000000, 0.0020630300000000, -0.0046874500000000 ] - [ 0.0019468300000000, 0.0019275500000000, -0.0046151200000000 ] - [ 0.0016818400000000, 0.0020703200000000, -0.0045905300000000 ] - [ -0.0019687100000000, 0.0019921000000000, -0.0044839800000000 ] - [ -0.0023045600000000, 0.0027811400000000, -0.0048626400000000 ] - [ -0.0018930000000000, 0.0019851300000000, -0.0045793100000000 ] - [ -0.0016240000000000, 0.0021273300000000, -0.0045553300000000 ] - [ 0.0006933500000000, -0.0027467200000000, 0.0010218600000000 ] - [ -0.0009614700000000, -0.0027439500000000, 0.0010177900000000 ] - [ 0.0006810200000000, -0.0027392400000000, 0.0010185400000000 ] - [ -0.0006015400000000, -0.0027428200000000, 0.0010163100000000 ] - [ -0.0014122800000000, 0.0034487900000000, -0.0015226600000000 ] - [ -0.0014036200000000, 0.0020150600000000, 0.0035644200000000 ] - [ 0.0002227300000000, 0.0018552700000000, 0.0019475700000000 ] - [ 0.0002310500000000, 0.0036376000000000, 0.0000821400000000 ] - [ 0.0005676700000000, -0.0027415500000000, 0.0010148700000000 ] - [ -0.0006602400000000, -0.0027427900000000, 0.0010163900000000 ] - [ 0.0110132400000000, -0.0026228900000000, 0.0009597500000000 ] - [ -0.0006697000000000, -0.0027430300000000, 0.0010163400000000 ] - [ 0.0001125400000000, 0.0025938700000000, 0.0012747600000000 ] - [ 0.0001179400000000, 0.0028887700000000, 0.0007584600000000 ] - [ -0.0004884500000000, 0.0039831400000000, 0.0017364500000000 ] - [ -0.0004897300000000, 0.0014922200000000, 0.0002996900000000 ] - [ -0.0007655700000000, 0.0000684400000000, 0.0094485500000000 ] - [ 0.0006607700000000, -0.0001229600000000, 0.0096106900000000 ] - [ -0.0016608300000000, -0.0002616400000000, 0.0097547800000000 ] - [ 0.0064595000000000, 0.0008296000000000, 0.0163410100000000 ] - [ 0.0006526400000000, 0.0001254500000000, 0.0094000100000000 ] - [ -0.0007645700000000, -0.0000685900000000, 0.0095667600000000 ] - [ 0.0060422300000000, -0.0006370400000000, 0.0029359400000000 ] - [ -0.0016619600000000, 0.0002608300000000, 0.0092584100000000 ] - [ -0.0008440900000000, -0.0001677100000000, 0.0094213800000000 ] - [ 0.0010228600000000, 0.0006229700000000, 0.0097244600000000 ] - [ -0.0009172500000000, -0.0000907000000000, 0.0096086200000000 ] - [ 0.0005628500000000, 0.0012389700000000, 0.0077726300000000 ] - [ 0.0010049900000000, -0.0006190900000000, 0.0092867200000000 ] - [ -0.0008440000000000, 0.0001693900000000, 0.0095942900000000 ] - [ 0.0005537600000000, -0.0012414100000000, 0.0112401400000000 ] - [ -0.0009147700000000, 0.0000905900000000, 0.0094065300000000 ] - [ 0.0061149800000000, 0.0180098200000000, 0.0012584300000000 ] - [ 0.0079054800000000, 0.0177007200000000, 0.0017852500000000 ] - [ 0.0064181000000000, 0.0177054900000000, 0.0011892200000000 ] - [ 0.0073051000000000, 0.0177630200000000, 0.0015497100000000 ] - [ -0.0459092600000000, -0.0010887000000000, -0.0016607700000000 ] - [ 0.0015089600000000, -0.0007677000000000, -0.0015535600000000 ] - [ -0.0005727400000000, -0.0007686700000000, -0.0015535000000000 ] - [ 0.0006944900000000, -0.0007680900000000, -0.0015543000000000 ] - [ -0.0009044400000000, 0.0011230400000000, -0.0025667900000000 ] - [ 0.0003818900000000, 0.0011283800000000, -0.0025681500000000 ] - [ -0.0008851200000000, 0.0011187800000000, -0.0025752800000000 ] - [ 0.0004626000000000, 0.0011281100000000, -0.0025679800000000 ] - [ -0.0077999400000000, 0.0176550000000000, 0.0015107000000000 ] - [ -0.0060150100000000, 0.0179659600000000, 0.0009809600000000 ] - [ -0.0074990600000000, 0.0179591000000000, 0.0015763800000000 ] - [ -0.0066149900000000, 0.0179045000000000, 0.0012188700000000 ] - [ 0.0138747600000000, -0.0168185200000000, 0.0044411500000000 ] - [ 0.0085083300000000, -0.0177049800000000, 0.0012636900000000 ] - [ 0.0068967700000000, -0.0179035400000000, 0.0009912700000000 ] - [ 0.0073149700000000, -0.0180243500000000, 0.0019727200000000 ] - [ 0.0040289100000000, -0.0011777400000000, 0.0000806700000000 ] - [ 0.0040498100000000, 0.0027257200000000, -0.0032078100000000 ] - [ 0.0000466500000000, 0.0007152100000000, -0.0017039700000000 ] - [ 0.0000427300000000, 0.0008223400000000, -0.0014044000000000 ] - [ 0.0002971800000000, -0.0009938100000000, -0.0020434400000000 ] - [ 0.0002949100000000, -0.0012615000000000, -0.0030960800000000 ] - [ 0.0016320500000000, -0.0006449100000000, -0.0041957000000000 ] - [ 0.0016445800000000, -0.0016146800000000, -0.0009243500000000 ] - [ -0.0054226500000000, -0.0179584300000000, 0.0015024000000000 ] - [ 0.0000365300000000, -0.0188571400000000, -0.0017096100000000 ] - [ -0.0066048700000000, -0.0176443600000000, 0.0007984800000000 ] - [ -0.0070264700000000, -0.0177624500000000, 0.0017778600000000 ] - [ 0.0065076000000000, 0.0179572800000000, 0.0013845200000000 ] - [ 0.0073341600000000, 0.0178101300000000, 0.0014792000000000 ] - [ 0.0081869300000000, 0.0128387500000000, 0.0069655600000000 ] - [ 0.0073653500000000, 0.0177773400000000, 0.0015275300000000 ] - [ -0.0007579200000000, -0.0007702400000000, -0.0015521400000000 ] - [ 0.0006848200000000, -0.0007676900000000, -0.0015550300000000 ] - [ -0.0007579400000000, -0.0007674500000000, -0.0015567700000000 ] - [ 0.0006850100000000, -0.0007672600000000, -0.0015540600000000 ] - [ -0.0026688400000000, 0.0011580600000000, -0.0025743900000000 ] - [ 0.0003998400000000, 0.0011279900000000, -0.0025675500000000 ] - [ -0.0005427100000000, 0.0011291500000000, -0.0025653900000000 ] - [ 0.0004767800000000, 0.0011281300000000, -0.0025683500000000 ] - [ -0.0074097400000000, 0.0177121800000000, 0.0013882900000000 ] - [ -0.0065861400000000, 0.0178561900000000, 0.0012898600000000 ] - [ -0.0057374500000000, 0.0228149500000000, -0.0041720300000000 ] - [ -0.0065542800000000, 0.0178887800000000, 0.0012408800000000 ] - [ 0.0067976300000000, -0.0178651800000000, 0.0013313100000000 ] - [ 0.0071070500000000, -0.0178021600000000, 0.0015293400000000 ] - [ 0.0071649100000000, -0.0192482100000000, 0.0006423800000000 ] - [ 0.0073443000000000, -0.0175874700000000, 0.0017274500000000 ] - [ 0.0003945400000000, 0.0013715200000000, -0.0008490500000000 ] - [ 0.0003963400000000, 0.0001551400000000, -0.0022719600000000 ] - [ 0.0003986700000000, 0.0009359000000000, -0.0018882200000000 ] - [ 0.0003922900000000, 0.0006011000000000, -0.0012212300000000 ] - [ -0.0000144900000000, -0.0014288500000000, -0.0025718900000000 ] - [ -0.0000186600000000, -0.0008225900000000, -0.0025651100000000 ] - [ 0.0001796400000000, -0.0009351000000000, -0.0026970100000000 ] - [ 0.0001764600000000, -0.0013230200000000, -0.0024396900000000 ] - [ -0.0068109600000000, -0.0178634900000000, 0.0012376000000000 ] - [ -0.0071266100000000, -0.0177982500000000, 0.0014389500000000 ] - [ -0.0065747500000000, -0.0180768300000000, 0.0010399800000000 ] - [ -0.0067547300000000, -0.0163987900000000, 0.0021337500000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012634200000000, -0.0016955100000000, -0.0028452400000000 ] - [ 0.0017857900000000, -0.0019996400000000, -0.0045812300000000 ] - [ 0.0017013200000000, -0.0015764900000000, -0.0043896300000000 ] - [ 0.0017820100000000, -0.0020105000000000, -0.0045955900000000 ] - [ -0.0012634200000000, -0.0016955100000000, -0.0028452400000000 ] - [ -0.0017857900000000, -0.0019996400000000, -0.0045812300000000 ] - [ -0.0017013200000000, -0.0015764900000000, -0.0043896300000000 ] - [ -0.0017820100000000, -0.0020105000000000, -0.0045955900000000 ] - [ 0.0016575500000000, 0.0021448800000000, -0.0044330600000000 ] - [ 0.0016765100000000, 0.0020308700000000, -0.0044041700000000 ] - [ 0.0018353100000000, 0.0020146800000000, -0.0045316900000000 ] - [ 0.0017710900000000, 0.0018484200000000, -0.0046356600000000 ] - [ -0.0016765100000000, 0.0020308700000000, -0.0044041700000000 ] - [ -0.0016575500000000, 0.0021448800000000, -0.0044330600000000 ] - [ -0.0017710900000000, 0.0018484200000000, -0.0046356600000000 ] - [ -0.0018353100000000, 0.0020146800000000, -0.0045316900000000 ] - [ 0.0022885500000000, -0.0025145000000000, -0.0045591700000000 ] - [ 0.0018156100000000, -0.0020595400000000, -0.0046207500000000 ] - [ 0.0018453800000000, -0.0020406400000000, -0.0046842200000000 ] - [ 0.0017889800000000, -0.0020395100000000, -0.0045758800000000 ] - [ -0.0022885500000000, -0.0025145000000000, -0.0045591700000000 ] - [ -0.0018156100000000, -0.0020595400000000, -0.0046207500000000 ] - [ -0.0018453800000000, -0.0020406400000000, -0.0046842200000000 ] - [ -0.0017889800000000, -0.0020395100000000, -0.0045758800000000 ] - [ 0.0013915300000000, 0.0020724000000000, -0.0047077200000000 ] - [ 0.0018824500000000, 0.0020263800000000, -0.0046129900000000 ] - [ 0.0017751200000000, 0.0020136600000000, -0.0045685800000000 ] - [ 0.0018044600000000, 0.0021080100000000, -0.0045944700000000 ] - [ -0.0018824500000000, 0.0020263800000000, -0.0046129900000000 ] - [ -0.0013915300000000, 0.0020724000000000, -0.0047077200000000 ] - [ -0.0018044600000000, 0.0021080100000000, -0.0045944700000000 ] - [ -0.0017751200000000, 0.0020136600000000, -0.0045685800000000 ] - [ 0.0000000000000000, -0.0037867400000000, 0.0005190800000000 ] - [ 0.0000000000000000, -0.0027301300000000, 0.0013140200000000 ] - [ 0.0000000000000000, -0.0048042400000000, 0.0013216700000000 ] - [ 0.0000000000000000, -0.0028311800000000, 0.0010177900000000 ] - [ -0.0000683700000000, 0.0026730200000000, 0.0006854800000000 ] - [ 0.0000683700000000, 0.0026730200000000, 0.0006854800000000 ] - [ -0.0004371600000000, 0.0036269600000000, 0.0007231400000000 ] - [ 0.0004371600000000, 0.0036269600000000, 0.0007231400000000 ] - [ 0.0000000000000000, -0.0025163900000000, 0.0010196300000000 ] - [ 0.0000000000000000, -0.0026806300000000, 0.0010263100000000 ] - [ 0.0000000000000000, 0.0610342600000000, -0.0335732900000000 ] - [ 0.0000000000000000, -0.0027115800000000, 0.0009106000000000 ] - [ -0.0000619000000000, 0.0024746600000000, 0.0010695300000000 ] - [ 0.0000619000000000, 0.0024746600000000, 0.0010695300000000 ] - [ -0.0001626800000000, 0.0019181000000000, 0.0005023200000000 ] - [ 0.0001626800000000, 0.0019181000000000, 0.0005023200000000 ] - [ -0.0000041500000000, -0.0000236300000000, 0.0095093000000000 ] - [ -0.0003303000000000, 0.0001303800000000, 0.0098232500000000 ] - [ 0.0003992800000000, 0.0002437000000000, 0.0094997800000000 ] - [ 0.0004238200000000, 0.0016887100000000, 0.0113106000000000 ] - [ 0.0003303000000000, 0.0001303800000000, 0.0098232500000000 ] - [ 0.0000041500000000, -0.0000236300000000, 0.0095093000000000 ] - [ -0.0004238200000000, 0.0016887100000000, 0.0113106000000000 ] - [ -0.0003992800000000, 0.0002437000000000, 0.0094997800000000 ] - [ -0.0001079200000000, -0.0000625800000000, 0.0095359800000000 ] - [ 0.0008499300000000, -0.0002893600000000, 0.0087659600000000 ] - [ -0.0002788400000000, -0.0001325900000000, 0.0094580100000000 ] - [ 0.0006737500000000, -0.0014067100000000, 0.0105228500000000 ] - [ -0.0008499300000000, -0.0002893600000000, 0.0087659600000000 ] - [ 0.0001079200000000, -0.0000625800000000, 0.0095359800000000 ] - [ -0.0006737500000000, -0.0014067100000000, 0.0105228500000000 ] - [ 0.0002788400000000, -0.0001325900000000, 0.0094580100000000 ] - [ 0.0076161800000000, 0.0205554800000000, 0.0016670700000000 ] - [ 0.0068263100000000, 0.0178801100000000, 0.0012034500000000 ] - [ 0.0074614400000000, 0.0186503200000000, 0.0015244100000000 ] - [ 0.0069772800000000, 0.0178769900000000, 0.0013780300000000 ] - [ 0.0000000000000000, -0.0927650900000000, 0.0346463300000000 ] - [ 0.0000000000000000, -0.0010190500000000, -0.0016487300000000 ] - [ 0.0000000000000000, -0.0011003000000000, -0.0014932900000000 ] - [ 0.0000000000000000, -0.0007906500000000, -0.0015637600000000 ] - [ 0.0000000000000000, 0.0035376300000000, -0.0055670700000000 ] - [ 0.0000000000000000, 0.0011272100000000, -0.0026237800000000 ] - [ 0.0000000000000000, 0.0030979400000000, -0.0002361900000000 ] - [ 0.0000000000000000, 0.0011465900000000, -0.0025502100000000 ] - [ -0.0076161800000000, 0.0205554800000000, 0.0016670700000000 ] - [ -0.0068263100000000, 0.0178801100000000, 0.0012034500000000 ] - [ -0.0074614400000000, 0.0186503200000000, 0.0015244100000000 ] - [ -0.0069772800000000, 0.0178769900000000, 0.0013780300000000 ] - [ 0.0080611900000000, -0.0184064000000000, 0.0021306400000000 ] - [ 0.0066897400000000, -0.0178472000000000, 0.0013666300000000 ] - [ 0.0072006700000000, -0.0180939300000000, 0.0011300800000000 ] - [ 0.0069535200000000, -0.0180495400000000, 0.0015604300000000 ] - [ -0.0019442700000000, 0.0019607000000000, -0.0023985900000000 ] - [ 0.0019442700000000, 0.0019607000000000, -0.0023985900000000 ] - [ -0.0000542800000000, 0.0008837400000000, -0.0014269200000000 ] - [ 0.0000542800000000, 0.0008837400000000, -0.0014269200000000 ] - [ 0.0000319000000000, -0.0012046500000000, -0.0025663500000000 ] - [ -0.0000319000000000, -0.0012046500000000, -0.0025663500000000 ] - [ -0.0008536100000000, -0.0014627300000000, -0.0015806400000000 ] - [ 0.0008536100000000, -0.0014627300000000, -0.0015806400000000 ] - [ -0.0066897400000000, -0.0178472000000000, 0.0013666300000000 ] - [ -0.0080611900000000, -0.0184064000000000, 0.0021306400000000 ] - [ -0.0069535200000000, -0.0180495400000000, 0.0015604300000000 ] - [ -0.0072006700000000, -0.0180939300000000, 0.0011300800000000 ] - [ 0.0069563300000000, 0.0178649100000000, 0.0016542800000000 ] - [ 0.0069401800000000, 0.0178094800000000, 0.0014464000000000 ] - [ 0.0044540300000000, 0.0211296400000000, -0.0033412500000000 ] - [ 0.0070133500000000, 0.0178129000000000, 0.0014450400000000 ] - [ 0.0000000000000000, -0.0003577000000000, -0.0012191800000000 ] - [ 0.0000000000000000, -0.0006922700000000, -0.0016217800000000 ] - [ 0.0000000000000000, -0.0003532000000000, -0.0022138800000000 ] - [ 0.0000000000000000, -0.0006925200000000, -0.0014982800000000 ] - [ 0.0000000000000000, 0.0116971700000000, -0.0041854200000000 ] - [ 0.0000000000000000, 0.0011149100000000, -0.0025535800000000 ] - [ 0.0000000000000000, 0.0009833300000000, -0.0026535000000000 ] - [ 0.0000000000000000, 0.0011068700000000, -0.0026058600000000 ] - [ -0.0069563300000000, 0.0178649100000000, 0.0016542800000000 ] - [ -0.0069401800000000, 0.0178094800000000, 0.0014464000000000 ] - [ -0.0044540300000000, 0.0211296400000000, -0.0033412500000000 ] - [ -0.0070133500000000, 0.0178129000000000, 0.0014450400000000 ] - [ 0.0070956500000000, -0.0177195200000000, 0.0016329400000000 ] - [ 0.0069016500000000, -0.0177628700000000, 0.0013101700000000 ] - [ 0.0069054200000000, -0.0172417100000000, 0.0020369900000000 ] - [ 0.0069669000000000, -0.0177059000000000, 0.0014751500000000 ] - [ 0.0001655400000000, 0.0007331900000000, -0.0015455700000000 ] - [ -0.0001655400000000, 0.0007331900000000, -0.0015455700000000 ] - [ 0.0006043600000000, 0.0007313500000000, -0.0017606300000000 ] - [ -0.0006043600000000, 0.0007313500000000, -0.0017606300000000 ] - [ 0.0000307800000000, -0.0010183900000000, -0.0025621600000000 ] - [ -0.0000307800000000, -0.0010183900000000, -0.0025621600000000 ] - [ 0.0003534300000000, -0.0010467400000000, -0.0028295500000000 ] - [ -0.0003534300000000, -0.0010467400000000, -0.0028295500000000 ] - [ -0.0069016500000000, -0.0177628700000000, 0.0013101700000000 ] - [ -0.0070956500000000, -0.0177195200000000, 0.0016329400000000 ] - [ -0.0069669000000000, -0.0177059000000000, 0.0014751500000000 ] - [ -0.0069054200000000, -0.0172417100000000, 0.0020369900000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023281900000000, -0.0023417500000000, -0.0063303100000000 ] - [ 0.0017886400000000, -0.0020542900000000, -0.0045897100000000 ] - [ 0.0018724800000000, -0.0024800900000000, -0.0047834700000000 ] - [ 0.0017929100000000, -0.0020429200000000, -0.0045750600000000 ] - [ -0.0023281900000000, -0.0023417500000000, -0.0063303100000000 ] - [ -0.0017886400000000, -0.0020542900000000, -0.0045897100000000 ] - [ -0.0018724800000000, -0.0024800900000000, -0.0047834700000000 ] - [ -0.0017929100000000, -0.0020429200000000, -0.0045750600000000 ] - [ 0.0019207200000000, 0.0019120000000000, -0.0047375700000000 ] - [ 0.0018998200000000, 0.0020226800000000, -0.0047679200000000 ] - [ 0.0017408200000000, 0.0020374600000000, -0.0046403100000000 ] - [ 0.0018034100000000, 0.0022047200000000, -0.0045354100000000 ] - [ -0.0018998200000000, 0.0020226800000000, -0.0047679200000000 ] - [ -0.0019207200000000, 0.0019120000000000, -0.0047375700000000 ] - [ -0.0018034100000000, 0.0022047200000000, -0.0045354100000000 ] - [ -0.0017408200000000, 0.0020374600000000, -0.0046403100000000 ] - [ 0.0012740400000000, -0.0015355300000000, -0.0046241600000000 ] - [ 0.0017590000000000, -0.0019934200000000, -0.0045497600000000 ] - [ 0.0017293300000000, -0.0020130300000000, -0.0044877800000000 ] - [ 0.0017856100000000, -0.0020136200000000, -0.0045948200000000 ] - [ -0.0012740400000000, -0.0015355300000000, -0.0046241600000000 ] - [ -0.0017590000000000, -0.0019934200000000, -0.0045497600000000 ] - [ -0.0017293300000000, -0.0020130300000000, -0.0044877800000000 ] - [ -0.0017856100000000, -0.0020136200000000, -0.0045948200000000 ] - [ 0.0021883100000000, 0.0019797300000000, -0.0044594300000000 ] - [ 0.0016916900000000, 0.0020260200000000, -0.0045567800000000 ] - [ 0.0018009600000000, 0.0020389000000000, -0.0046031700000000 ] - [ 0.0017698100000000, 0.0019441700000000, -0.0045769600000000 ] - [ -0.0016916900000000, 0.0020260200000000, -0.0045567800000000 ] - [ -0.0021883100000000, 0.0019797300000000, -0.0044594300000000 ] - [ -0.0017698100000000, 0.0019441700000000, -0.0045769600000000 ] - [ -0.0018009600000000, 0.0020389000000000, -0.0046031700000000 ] - [ 0.0000000000000000, -0.0016886100000000, 0.0015187900000000 ] - [ 0.0000000000000000, -0.0027548700000000, 0.0007181200000000 ] - [ 0.0000000000000000, -0.0006834200000000, 0.0007145900000000 ] - [ 0.0000000000000000, -0.0026539700000000, 0.0010189900000000 ] - [ 0.0000650200000000, 0.0028141200000000, 0.0013397500000000 ] - [ -0.0000650200000000, 0.0028141200000000, 0.0013397500000000 ] - [ 0.0004406200000000, 0.0018517700000000, 0.0013130400000000 ] - [ -0.0004406200000000, 0.0018517700000000, 0.0013130400000000 ] - [ 0.0000000000000000, -0.0029673000000000, 0.0010125400000000 ] - [ 0.0000000000000000, -0.0028054100000000, 0.0010048900000000 ] - [ 0.0000000000000000, -0.0690814000000000, 0.0376039200000000 ] - [ 0.0000000000000000, -0.0027782900000000, 0.0011212000000000 ] - [ 0.0000648500000000, 0.0030078100000000, 0.0009664200000000 ] - [ -0.0000648500000000, 0.0030078100000000, 0.0009664200000000 ] - [ 0.0001637300000000, 0.0035714000000000, 0.0015375700000000 ] - [ -0.0001637300000000, 0.0035714000000000, 0.0015375700000000 ] - [ 0.0000052800000000, 0.0000239600000000, 0.0095023300000000 ] - [ 0.0003302900000000, -0.0001283000000000, 0.0091838200000000 ] - [ -0.0004011000000000, -0.0002445100000000, 0.0095153300000000 ] - [ -0.0003589900000000, -0.0016830700000000, 0.0077199100000000 ] - [ -0.0003302900000000, -0.0001283000000000, 0.0091838200000000 ] - [ -0.0000052800000000, 0.0000239600000000, 0.0095023300000000 ] - [ 0.0003589900000000, -0.0016830700000000, 0.0077199100000000 ] - [ 0.0004011000000000, -0.0002445100000000, 0.0095153300000000 ] - [ 0.0001094900000000, 0.0000631800000000, 0.0094765500000000 ] - [ -0.0008615900000000, 0.0002811700000000, 0.0102580500000000 ] - [ 0.0002826300000000, 0.0001341100000000, 0.0095558200000000 ] - [ -0.0006801400000000, 0.0014222300000000, 0.0084850600000000 ] - [ 0.0008615900000000, 0.0002811700000000, 0.0102580500000000 ] - [ -0.0001094900000000, 0.0000631800000000, 0.0094765500000000 ] - [ 0.0006801400000000, 0.0014222300000000, 0.0084850600000000 ] - [ -0.0002826300000000, 0.0001341100000000, 0.0095558200000000 ] - [ 0.0063352700000000, 0.0151469800000000, 0.0010847200000000 ] - [ 0.0070978900000000, 0.0177859500000000, 0.0015694000000000 ] - [ 0.0064674200000000, 0.0170147000000000, 0.0012533400000000 ] - [ 0.0069451500000000, 0.0177891400000000, 0.0013929700000000 ] - [ 0.0000000000000000, 0.0940052700000000, -0.0398988900000000 ] - [ 0.0000000000000000, -0.0005106800000000, -0.0014654800000000 ] - [ 0.0000000000000000, -0.0004339400000000, -0.0016176100000000 ] - [ 0.0000000000000000, -0.0007411500000000, -0.0015475600000000 ] - [ 0.0000000000000000, -0.0013042700000000, 0.0004273200000000 ] - [ 0.0000000000000000, 0.0011249300000000, -0.0025125000000000 ] - [ 0.0000000000000000, -0.0008394900000000, -0.0048774600000000 ] - [ 0.0000000000000000, 0.0011049500000000, -0.0025872200000000 ] - [ -0.0063352700000000, 0.0151469800000000, 0.0010847200000000 ] - [ -0.0070978900000000, 0.0177859500000000, 0.0015694000000000 ] - [ -0.0064674200000000, 0.0170147000000000, 0.0012533400000000 ] - [ -0.0069451500000000, 0.0177891400000000, 0.0013929700000000 ] - [ 0.0058955100000000, -0.0172499000000000, 0.0006441800000000 ] - [ 0.0072295000000000, -0.0178187900000000, 0.0014061800000000 ] - [ 0.0067194600000000, -0.0175708600000000, 0.0016441000000000 ] - [ 0.0069699300000000, -0.0176158300000000, 0.0012104800000000 ] - [ 0.0019592100000000, -0.0004375600000000, -0.0007075100000000 ] - [ -0.0019592100000000, -0.0004375600000000, -0.0007075100000000 ] - [ 0.0000528600000000, 0.0006477900000000, -0.0016847000000000 ] - [ -0.0000528600000000, 0.0006477900000000, -0.0016847000000000 ] - [ -0.0000306500000000, -0.0010453100000000, -0.0025693500000000 ] - [ 0.0000306500000000, -0.0010453100000000, -0.0025693500000000 ] - [ 0.0008541300000000, -0.0007863100000000, -0.0035599800000000 ] - [ -0.0008541300000000, -0.0007863100000000, -0.0035599800000000 ] - [ -0.0072295000000000, -0.0178187900000000, 0.0014061800000000 ] - [ -0.0058955100000000, -0.0172499000000000, 0.0006441800000000 ] - [ -0.0069699300000000, -0.0176158300000000, 0.0012104800000000 ] - [ -0.0067194600000000, -0.0175708600000000, 0.0016441000000000 ] - [ 0.0069669200000000, 0.0178022100000000, 0.0011152300000000 ] - [ 0.0069817500000000, 0.0178571500000000, 0.0013246800000000 ] - [ 0.0095191000000000, 0.0145043300000000, 0.0061896300000000 ] - [ 0.0069092700000000, 0.0178540500000000, 0.0013250300000000 ] - [ 0.0000000000000000, -0.0011828000000000, -0.0018952300000000 ] - [ 0.0000000000000000, -0.0008399700000000, -0.0014889900000000 ] - [ 0.0000000000000000, -0.0011784500000000, -0.0008961700000000 ] - [ 0.0000000000000000, -0.0008400500000000, -0.0016134200000000 ] - [ 0.0000000000000000, -0.0097055000000000, -0.0009510200000000 ] - [ 0.0000000000000000, 0.0011363900000000, -0.0025839800000000 ] - [ 0.0000000000000000, 0.0012683800000000, -0.0024817100000000 ] - [ 0.0000000000000000, 0.0011457800000000, -0.0025303400000000 ] - [ -0.0069669200000000, 0.0178022100000000, 0.0011152300000000 ] - [ -0.0069817500000000, 0.0178571500000000, 0.0013246800000000 ] - [ -0.0095191000000000, 0.0145043300000000, 0.0061896300000000 ] - [ -0.0069092700000000, 0.0178540500000000, 0.0013250300000000 ] - [ 0.0068248900000000, -0.0179483900000000, 0.0011371400000000 ] - [ 0.0070223100000000, -0.0179028600000000, 0.0014614600000000 ] - [ 0.0070179300000000, -0.0184331500000000, 0.0007283500000000 ] - [ 0.0069557500000000, -0.0179610900000000, 0.0012945100000000 ] - [ -0.0001692100000000, 0.0008020700000000, -0.0015643900000000 ] - [ 0.0001692100000000, 0.0008020700000000, -0.0015643900000000 ] - [ -0.0006120400000000, 0.0008001500000000, -0.0013501200000000 ] - [ 0.0006120400000000, 0.0008001500000000, -0.0013501200000000 ] - [ -0.0000320500000000, -0.0012325400000000, -0.0025748700000000 ] - [ 0.0000320500000000, -0.0012325400000000, -0.0025748700000000 ] - [ -0.0003563000000000, -0.0012048700000000, -0.0023079100000000 ] - [ 0.0003563000000000, -0.0012048700000000, -0.0023079100000000 ] - [ -0.0070223100000000, -0.0179028600000000, 0.0014614600000000 ] - [ -0.0068248900000000, -0.0179483900000000, 0.0011371400000000 ] - [ -0.0069557500000000, -0.0179610900000000, 0.0012945100000000 ] - [ -0.0070179300000000, -0.0184331500000000, 0.0007283500000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010223700000000, -0.0006656600000000, -0.0026170200000000 ] - [ 0.0017548400000000, -0.0019748400000000, -0.0046059600000000 ] - [ 0.0015530800000000, -0.0021254800000000, -0.0055432400000000 ] - [ 0.0018098500000000, -0.0020332100000000, -0.0045917100000000 ] - [ -0.0010223700000000, -0.0006656600000000, -0.0026170200000000 ] - [ -0.0017548400000000, -0.0019748400000000, -0.0046059600000000 ] - [ -0.0015530800000000, -0.0021254800000000, -0.0055432400000000 ] - [ -0.0018098500000000, -0.0020332100000000, -0.0045917100000000 ] - [ 0.0015356100000000, 0.0022178100000000, -0.0045013500000000 ] - [ 0.0017484000000000, 0.0020930000000000, -0.0044915400000000 ] - [ 0.0019497700000000, 0.0020843100000000, -0.0046512800000000 ] - [ 0.0017917900000000, 0.0019302100000000, -0.0046204300000000 ] - [ -0.0017484000000000, 0.0020930000000000, -0.0044915400000000 ] - [ -0.0015356100000000, 0.0022178100000000, -0.0045013500000000 ] - [ -0.0017917900000000, 0.0019302100000000, -0.0046204300000000 ] - [ -0.0019497700000000, 0.0020843100000000, -0.0046512800000000 ] - [ 0.0018792900000000, -0.0018463200000000, -0.0040918000000000 ] - [ 0.0017937600000000, -0.0020578400000000, -0.0045775300000000 ] - [ 0.0018009700000000, -0.0020960400000000, -0.0048449500000000 ] - [ 0.0017749200000000, -0.0020367000000000, -0.0046141600000000 ] - [ -0.0018792900000000, -0.0018463200000000, -0.0040918000000000 ] - [ -0.0017937600000000, -0.0020578400000000, -0.0045775300000000 ] - [ -0.0018009700000000, -0.0020960400000000, -0.0048449500000000 ] - [ -0.0017749200000000, -0.0020367000000000, -0.0046141600000000 ] - [ 0.0019503900000000, 0.0016535500000000, -0.0039260600000000 ] - [ 0.0017252400000000, 0.0019749800000000, -0.0044117600000000 ] - [ 0.0017982200000000, 0.0020568000000000, -0.0047369000000000 ] - [ 0.0018296200000000, 0.0019986400000000, -0.0047181900000000 ] - [ -0.0017252400000000, 0.0019749800000000, -0.0044117600000000 ] - [ -0.0019503900000000, 0.0016535500000000, -0.0039260600000000 ] - [ -0.0018296200000000, 0.0019986400000000, -0.0047181900000000 ] - [ -0.0017982200000000, 0.0020568000000000, -0.0047369000000000 ] - [ 0.0000000000000000, -0.0014745000000000, 0.0015534200000000 ] - [ 0.0000000000000000, -0.0026933500000000, 0.0012682200000000 ] - [ 0.0000000000000000, -0.0047419000000000, 0.0008220800000000 ] - [ 0.0000000000000000, -0.0027153100000000, 0.0009598100000000 ] - [ -0.0007601100000000, 0.0031410000000000, -0.0006498500000000 ] - [ 0.0007601100000000, 0.0031410000000000, -0.0006498500000000 ] - [ -0.0000194100000000, 0.0026644500000000, 0.0006896200000000 ] - [ 0.0000194100000000, 0.0026644500000000, 0.0006896200000000 ] - [ 0.0000000000000000, -0.0027995400000000, 0.0003960800000000 ] - [ 0.0000000000000000, -0.0027746300000000, 0.0008787000000000 ] - [ 0.0000000000000000, -0.0390756300000000, 0.0329584100000000 ] - [ 0.0000000000000000, -0.0028592000000000, 0.0012070200000000 ] - [ -0.0001990500000000, 0.0028708100000000, 0.0007939400000000 ] - [ 0.0001990500000000, 0.0028708100000000, 0.0007939400000000 ] - [ 0.0001784800000000, 0.0021785700000000, 0.0010585500000000 ] - [ -0.0001784800000000, 0.0021785700000000, 0.0010585500000000 ] - [ -0.0001081600000000, 0.0000177000000000, 0.0093477600000000 ] - [ 0.0006588300000000, 0.0000858000000000, 0.0081200500000000 ] - [ 0.0002875000000000, 0.0003121900000000, 0.0096582800000000 ] - [ 0.0056849300000000, 0.0012514400000000, 0.0154436900000000 ] - [ -0.0006588300000000, 0.0000858000000000, 0.0081200500000000 ] - [ 0.0001081600000000, 0.0000177000000000, 0.0093477600000000 ] - [ -0.0056849300000000, 0.0012514400000000, 0.0154436900000000 ] - [ -0.0002875000000000, 0.0003121900000000, 0.0096582800000000 ] - [ -0.0001757600000000, -0.0002060400000000, 0.0095454300000000 ] - [ 0.0002896700000000, 0.0000399900000000, 0.0092623300000000 ] - [ 0.0003153400000000, 0.0001002100000000, 0.0094445900000000 ] - [ -0.0004354000000000, 0.0011595800000000, 0.0081315300000000 ] - [ -0.0002896700000000, 0.0000399900000000, 0.0092623300000000 ] - [ 0.0001757600000000, -0.0002060400000000, 0.0095454300000000 ] - [ 0.0004354000000000, 0.0011595800000000, 0.0081315300000000 ] - [ -0.0003153400000000, 0.0001002100000000, 0.0094445900000000 ] - [ 0.0057802300000000, 0.0161589800000000, 0.0016012700000000 ] - [ 0.0067690100000000, 0.0178712300000000, 0.0012534400000000 ] - [ 0.0075052100000000, 0.0180243500000000, 0.0023157600000000 ] - [ 0.0070032700000000, 0.0177926700000000, 0.0014382700000000 ] - [ 0.0000000000000000, 0.0370056800000000, -0.0592637200000000 ] - [ 0.0000000000000000, -0.0008589100000000, -0.0020049800000000 ] - [ 0.0000000000000000, -0.0007042900000000, -0.0013561800000000 ] - [ 0.0000000000000000, -0.0007766000000000, -0.0014955100000000 ] - [ 0.0000000000000000, -0.0041285000000000, 0.0029655100000000 ] - [ 0.0000000000000000, 0.0011570400000000, -0.0026100200000000 ] - [ 0.0000000000000000, 0.0045860800000000, 0.0002475200000000 ] - [ 0.0000000000000000, 0.0011024100000000, -0.0025710800000000 ] - [ -0.0057802300000000, 0.0161589800000000, 0.0016012700000000 ] - [ -0.0067690100000000, 0.0178712300000000, 0.0012534400000000 ] - [ -0.0075052100000000, 0.0180243500000000, 0.0023157600000000 ] - [ -0.0070032700000000, 0.0177926700000000, 0.0014382700000000 ] - [ 0.0122078100000000, -0.0165419300000000, 0.0018838700000000 ] - [ 0.0059565300000000, -0.0179428700000000, 0.0014301100000000 ] - [ 0.0069848300000000, -0.0176930300000000, 0.0018203200000000 ] - [ 0.0070223100000000, -0.0177831200000000, 0.0015321900000000 ] - [ -0.0016372100000000, 0.0016088200000000, -0.0022992400000000 ] - [ 0.0016372100000000, 0.0016088200000000, -0.0022992400000000 ] - [ 0.0001490700000000, 0.0006402400000000, -0.0013394300000000 ] - [ -0.0001490700000000, 0.0006402400000000, -0.0013394300000000 ] - [ 0.0003742300000000, -0.0012183300000000, -0.0024404400000000 ] - [ -0.0003742300000000, -0.0012183300000000, -0.0024404400000000 ] - [ -0.0004358500000000, -0.0010928500000000, -0.0022685200000000 ] - [ 0.0004358500000000, -0.0010928500000000, -0.0022685200000000 ] - [ -0.0059565300000000, -0.0179428700000000, 0.0014301100000000 ] - [ -0.0122078100000000, -0.0165419300000000, 0.0018838700000000 ] - [ -0.0070223100000000, -0.0177831200000000, 0.0015321900000000 ] - [ -0.0069848300000000, -0.0176930300000000, 0.0018203200000000 ] - [ 0.0070300300000000, 0.0176440400000000, 0.0015049500000000 ] - [ 0.0069622600000000, 0.0178360700000000, 0.0014651200000000 ] - [ 0.0102449500000000, 0.0126459700000000, 0.0049880100000000 ] - [ 0.0069152700000000, 0.0178579000000000, 0.0012700400000000 ] - [ 0.0000000000000000, -0.0014284800000000, -0.0016022200000000 ] - [ 0.0000000000000000, -0.0007102900000000, -0.0015575900000000 ] - [ 0.0000000000000000, -0.0004281100000000, -0.0016011800000000 ] - [ 0.0000000000000000, -0.0008349600000000, -0.0015581000000000 ] - [ 0.0000000000000000, 0.0031801600000000, -0.0044751400000000 ] - [ 0.0000000000000000, 0.0011603500000000, -0.0026226200000000 ] - [ 0.0000000000000000, 0.0011425600000000, -0.0019823100000000 ] - [ 0.0000000000000000, 0.0011598300000000, -0.0024688200000000 ] - [ -0.0070300300000000, 0.0176440400000000, 0.0015049500000000 ] - [ -0.0069622600000000, 0.0178360700000000, 0.0014651200000000 ] - [ -0.0102449500000000, 0.0126459700000000, 0.0049880100000000 ] - [ -0.0069152700000000, 0.0178579000000000, 0.0012700400000000 ] - [ 0.0070537200000000, -0.0178559300000000, 0.0017419400000000 ] - [ 0.0069192200000000, -0.0178515900000000, 0.0015149400000000 ] - [ 0.0068113400000000, -0.0175857100000000, 0.0013674400000000 ] - [ 0.0069952100000000, -0.0177873100000000, 0.0013588700000000 ] - [ 0.0003327800000000, 0.0009745500000000, -0.0012281000000000 ] - [ -0.0003327800000000, 0.0009745500000000, -0.0012281000000000 ] - [ -0.0007159500000000, 0.0007598900000000, -0.0012255700000000 ] - [ 0.0007159500000000, 0.0007598900000000, -0.0012255700000000 ] - [ 0.0001520600000000, -0.0008103200000000, -0.0027980900000000 ] - [ -0.0001520600000000, -0.0008103200000000, -0.0027980900000000 ] - [ -0.0002167800000000, -0.0011855300000000, -0.0022328200000000 ] - [ 0.0002167800000000, -0.0011855300000000, -0.0022328200000000 ] - [ -0.0069192200000000, -0.0178515900000000, 0.0015149400000000 ] - [ -0.0070537200000000, -0.0178559300000000, 0.0017419400000000 ] - [ -0.0069952100000000, -0.0177873100000000, 0.0013588700000000 ] - [ -0.0068113400000000, -0.0175857100000000, 0.0013674400000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0026600200000000, -0.0034011000000000, -0.0067059800000000 ] - [ 0.0018196300000000, -0.0020799600000000, -0.0045666600000000 ] - [ 0.0020200600000000, -0.0019319000000000, -0.0036354900000000 ] - [ 0.0017642400000000, -0.0020209800000000, -0.0045810700000000 ] - [ -0.0026600200000000, -0.0034011000000000, -0.0067059800000000 ] - [ -0.0018196300000000, -0.0020799600000000, -0.0045666600000000 ] - [ -0.0020200600000000, -0.0019319000000000, -0.0036354900000000 ] - [ -0.0017642400000000, -0.0020209800000000, -0.0045810700000000 ] - [ 0.0020361600000000, 0.0018389900000000, -0.0046721200000000 ] - [ 0.0018278100000000, 0.0019611100000000, -0.0046827700000000 ] - [ 0.0016269700000000, 0.0019704300000000, -0.0045220200000000 ] - [ 0.0017826800000000, 0.0021247200000000, -0.0045520900000000 ] - [ -0.0018278100000000, 0.0019611100000000, -0.0046827700000000 ] - [ -0.0020361600000000, 0.0018389900000000, -0.0046721200000000 ] - [ -0.0017826800000000, 0.0021247200000000, -0.0045520900000000 ] - [ -0.0016269700000000, 0.0019704300000000, -0.0045220200000000 ] - [ 0.0016931000000000, -0.0022060100000000, -0.0050847700000000 ] - [ 0.0017802700000000, -0.0019957600000000, -0.0045953300000000 ] - [ 0.0017727300000000, -0.0019589500000000, -0.0043285000000000 ] - [ 0.0017998200000000, -0.0020172800000000, -0.0045588500000000 ] - [ -0.0016931000000000, -0.0022060100000000, -0.0050847700000000 ] - [ -0.0017802700000000, -0.0019957600000000, -0.0045953300000000 ] - [ -0.0017727300000000, -0.0019589500000000, -0.0043285000000000 ] - [ -0.0017998200000000, -0.0020172800000000, -0.0045588500000000 ] - [ 0.0016275200000000, 0.0024022200000000, -0.0052440800000000 ] - [ 0.0018486900000000, 0.0020787300000000, -0.0047614100000000 ] - [ 0.0017752200000000, 0.0019984900000000, -0.0044355200000000 ] - [ 0.0017445300000000, 0.0020543400000000, -0.0044536300000000 ] - [ -0.0018486900000000, 0.0020787300000000, -0.0047614100000000 ] - [ -0.0016275200000000, 0.0024022200000000, -0.0052440800000000 ] - [ -0.0017445300000000, 0.0020543400000000, -0.0044536300000000 ] - [ -0.0017752200000000, 0.0019984900000000, -0.0044355200000000 ] - [ 0.0000000000000000, -0.0040073100000000, 0.0005073000000000 ] - [ 0.0000000000000000, -0.0027940500000000, 0.0007577500000000 ] - [ 0.0000000000000000, -0.0007424600000000, 0.0012259300000000 ] - [ 0.0000000000000000, -0.0027728000000000, 0.0010680200000000 ] - [ 0.0007590900000000, 0.0023367900000000, 0.0026938800000000 ] - [ -0.0007590900000000, 0.0023367900000000, 0.0026938800000000 ] - [ 0.0000220800000000, 0.0028084800000000, 0.0013480200000000 ] - [ -0.0000220800000000, 0.0028084800000000, 0.0013480200000000 ] - [ 0.0000000000000000, -0.0026862400000000, 0.0016380300000000 ] - [ 0.0000000000000000, -0.0027108800000000, 0.0011544700000000 ] - [ 0.0000000000000000, 0.0325232800000000, -0.0306155900000000 ] - [ 0.0000000000000000, -0.0026277400000000, 0.0008270100000000 ] - [ 0.0002001600000000, 0.0026119800000000, 0.0012407900000000 ] - [ -0.0002001600000000, 0.0026119800000000, 0.0012407900000000 ] - [ -0.0001763600000000, 0.0033107800000000, 0.0009814500000000 ] - [ 0.0001763600000000, 0.0033107800000000, 0.0009814500000000 ] - [ 0.0001093200000000, -0.0000166800000000, 0.0096699600000000 ] - [ -0.0006573300000000, -0.0000816500000000, 0.0108949600000000 ] - [ -0.0002907100000000, -0.0003143900000000, 0.0093588200000000 ] - [ -0.0055633400000000, -0.0012106600000000, 0.0035446400000000 ] - [ 0.0006573300000000, -0.0000816500000000, 0.0108949600000000 ] - [ -0.0001093200000000, -0.0000166800000000, 0.0096699600000000 ] - [ 0.0055633400000000, -0.0012106600000000, 0.0035446400000000 ] - [ 0.0002907100000000, -0.0003143900000000, 0.0093588200000000 ] - [ 0.0001776400000000, 0.0002078100000000, 0.0094724100000000 ] - [ -0.0002904600000000, -0.0000441600000000, 0.0097620800000000 ] - [ -0.0003116500000000, -0.0000978500000000, 0.0095736200000000 ] - [ 0.0004341700000000, -0.0011479100000000, 0.0108751700000000 ] - [ 0.0002904600000000, -0.0000441600000000, 0.0097620800000000 ] - [ -0.0001776400000000, 0.0002078100000000, 0.0094724100000000 ] - [ -0.0004341700000000, -0.0011479100000000, 0.0108751700000000 ] - [ 0.0003116500000000, -0.0000978500000000, 0.0095736200000000 ] - [ 0.0081541200000000, 0.0195375000000000, 0.0011623300000000 ] - [ 0.0071545500000000, 0.0177947300000000, 0.0015157700000000 ] - [ 0.0064239200000000, 0.0176425800000000, 0.0004610500000000 ] - [ 0.0069189700000000, 0.0178728700000000, 0.0013294800000000 ] - [ 0.0000000000000000, -0.0375097500000000, 0.0560636800000000 ] - [ 0.0000000000000000, -0.0006731800000000, -0.0011007900000000 ] - [ 0.0000000000000000, -0.0008261900000000, -0.0017524100000000 ] - [ 0.0000000000000000, -0.0007584700000000, -0.0016119400000000 ] - [ 0.0000000000000000, 0.0064077700000000, -0.0081486400000000 ] - [ 0.0000000000000000, 0.0010928000000000, -0.0025228600000000 ] - [ 0.0000000000000000, -0.0022949100000000, -0.0053427300000000 ] - [ 0.0000000000000000, 0.0011476200000000, -0.0025628300000000 ] - [ -0.0081541200000000, 0.0195375000000000, 0.0011623300000000 ] - [ -0.0071545500000000, 0.0177947300000000, 0.0015157700000000 ] - [ -0.0064239200000000, 0.0176425800000000, 0.0004610500000000 ] - [ -0.0069189700000000, 0.0178728700000000, 0.0013294800000000 ] - [ 0.0016812400000000, -0.0191422100000000, 0.0008951400000000 ] - [ 0.0079729000000000, -0.0177199700000000, 0.0013369700000000 ] - [ 0.0069370100000000, -0.0179701300000000, 0.0009479700000000 ] - [ 0.0068996600000000, -0.0178794500000000, 0.0012340000000000 ] - [ 0.0016512100000000, -0.0000845600000000, -0.0008013400000000 ] - [ -0.0016512100000000, -0.0000845600000000, -0.0008013400000000 ] - [ -0.0001503900000000, 0.0008954700000000, -0.0017689400000000 ] - [ 0.0001503900000000, 0.0008954700000000, -0.0017689400000000 ] - [ -0.0003739500000000, -0.0010292200000000, -0.0026924900000000 ] - [ 0.0003739500000000, -0.0010292200000000, -0.0026924900000000 ] - [ 0.0004434800000000, -0.0011537300000000, -0.0028762300000000 ] - [ -0.0004434800000000, -0.0011537300000000, -0.0028762300000000 ] - [ -0.0079729000000000, -0.0177199700000000, 0.0013369700000000 ] - [ -0.0016812400000000, -0.0191422100000000, 0.0008951400000000 ] - [ -0.0068996600000000, -0.0178794500000000, 0.0012340000000000 ] - [ -0.0069370100000000, -0.0179701300000000, 0.0009479700000000 ] - [ 0.0068966700000000, 0.0180269900000000, 0.0012596000000000 ] - [ 0.0069602500000000, 0.0178298600000000, 0.0013018600000000 ] - [ 0.0037443600000000, 0.0229500300000000, -0.0021624600000000 ] - [ 0.0070066300000000, 0.0178081100000000, 0.0014972100000000 ] - [ 0.0000000000000000, -0.0001090400000000, -0.0015077500000000 ] - [ 0.0000000000000000, -0.0008244000000000, -0.0015496400000000 ] - [ 0.0000000000000000, -0.0011020800000000, -0.0015067400000000 ] - [ 0.0000000000000000, -0.0007002500000000, -0.0015503100000000 ] - [ 0.0000000000000000, -0.0009335500000000, -0.0006690600000000 ] - [ 0.0000000000000000, 0.0010896400000000, -0.0025116200000000 ] - [ 0.0000000000000000, 0.0011103400000000, -0.0031484000000000 ] - [ 0.0000000000000000, 0.0010909000000000, -0.0026645300000000 ] - [ -0.0068966700000000, 0.0180269900000000, 0.0012596000000000 ] - [ -0.0069602500000000, 0.0178298600000000, 0.0013018600000000 ] - [ -0.0037443600000000, 0.0229500300000000, -0.0021624600000000 ] - [ -0.0070066300000000, 0.0178081100000000, 0.0014972100000000 ] - [ 0.0068673100000000, -0.0178074200000000, 0.0010252300000000 ] - [ 0.0070035700000000, -0.0178138400000000, 0.0012526500000000 ] - [ 0.0071080700000000, -0.0180872800000000, 0.0013970000000000 ] - [ 0.0069267100000000, -0.0178787200000000, 0.0014078500000000 ] - [ -0.0003344500000000, 0.0005618400000000, -0.0018816500000000 ] - [ 0.0003344500000000, 0.0005618400000000, -0.0018816500000000 ] - [ 0.0007068300000000, 0.0007765700000000, -0.0018795400000000 ] - [ -0.0007068300000000, 0.0007765700000000, -0.0018795400000000 ] - [ -0.0001526200000000, -0.0014406400000000, -0.0023350400000000 ] - [ 0.0001526200000000, -0.0014406400000000, -0.0023350400000000 ] - [ 0.0002158000000000, -0.0010635700000000, -0.0029001000000000 ] - [ -0.0002158000000000, -0.0010635700000000, -0.0029001000000000 ] - [ -0.0070035700000000, -0.0178138400000000, 0.0012526500000000 ] - [ -0.0068673100000000, -0.0178074200000000, 0.0010252300000000 ] - [ -0.0069267100000000, -0.0178787200000000, 0.0014078500000000 ] - [ -0.0071080700000000, -0.0180872800000000, 0.0013970000000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0153992300000000, -0.0133148400000000, 0.0061274100000000 ] - [ 0.0016527100000000, -0.0019956000000000, -0.0045788600000000 ] - [ 0.0020674800000000, -0.0020863300000000, -0.0044781500000000 ] - [ 0.0016648800000000, -0.0020044700000000, -0.0045913500000000 ] - [ 0.0115722000000000, 0.0088151000000000, -0.0149629100000000 ] - [ -0.0019184300000000, -0.0020635600000000, -0.0045979400000000 ] - [ -0.0015011200000000, -0.0019762700000000, -0.0046924200000000 ] - [ -0.0019055700000000, -0.0020559500000000, -0.0045834700000000 ] - [ 0.0026309000000000, 0.0015737700000000, -0.0042100300000000 ] - [ 0.0015250700000000, 0.0020154600000000, -0.0046158300000000 ] - [ 0.0018787800000000, 0.0019357000000000, -0.0046647600000000 ] - [ 0.0016312300000000, 0.0020383400000000, -0.0045037800000000 ] - [ -0.0020467500000000, 0.0020460600000000, -0.0045602500000000 ] - [ -0.0009365400000000, 0.0024885900000000, -0.0049699800000000 ] - [ -0.0019413500000000, 0.0020226800000000, -0.0046702400000000 ] - [ -0.0016911700000000, 0.0021236200000000, -0.0045104800000000 ] - [ 0.0019954400000000, -0.0028635800000000, -0.0056588500000000 ] - [ 0.0016672600000000, -0.0019851300000000, -0.0045966300000000 ] - [ 0.0020389200000000, -0.0021767200000000, -0.0044907300000000 ] - [ 0.0016451100000000, -0.0019705900000000, -0.0045883700000000 ] - [ -0.0015777700000000, -0.0012020000000000, -0.0035173900000000 ] - [ -0.0019039300000000, -0.0020762300000000, -0.0045808700000000 ] - [ -0.0015339000000000, -0.0018830000000000, -0.0046863200000000 ] - [ -0.0019257800000000, -0.0020892400000000, -0.0045875800000000 ] - [ 0.0018130800000000, 0.0022267300000000, -0.0046393400000000 ] - [ 0.0016950700000000, 0.0019703500000000, -0.0045849900000000 ] - [ 0.0015357100000000, 0.0020717800000000, -0.0045855200000000 ] - [ 0.0016932900000000, 0.0020007600000000, -0.0046139800000000 ] - [ -0.0018764700000000, 0.0020889200000000, -0.0045909200000000 ] - [ -0.0017562600000000, 0.0018350400000000, -0.0045379000000000 ] - [ -0.0018790900000000, 0.0020592800000000, -0.0045636900000000 ] - [ -0.0020340900000000, 0.0019884600000000, -0.0045914500000000 ] - [ 0.0110262200000000, -0.0028505200000000, 0.0008887200000000 ] - [ -0.0003987700000000, -0.0027448400000000, 0.0010108900000000 ] - [ 0.0009639200000000, -0.0027434900000000, 0.0010135600000000 ] - [ -0.0005288800000000, -0.0027431200000000, 0.0010135500000000 ] - [ 0.0001288100000000, 0.0022415900000000, 0.0017217100000000 ] - [ 0.0001291900000000, 0.0032451000000000, 0.0003111000000000 ] - [ -0.0008378000000000, 0.0028335600000000, 0.0008564400000000 ] - [ -0.0008434400000000, 0.0026468100000000, 0.0011817400000000 ] - [ 0.0011529400000000, -0.0027264900000000, 0.0010076400000000 ] - [ -0.0003598700000000, -0.0027435500000000, 0.0010176300000000 ] - [ 0.0000558600000000, -0.0027534100000000, 0.0010176500000000 ] - [ -0.0003877900000000, -0.0027434400000000, 0.0010163400000000 ] - [ -0.0003583800000000, 0.0031312800000000, 0.0012338600000000 ] - [ -0.0003579600000000, 0.0023528200000000, 0.0008021200000000 ] - [ -0.0005513700000000, 0.0029555400000000, 0.0009348200000000 ] - [ -0.0005496200000000, 0.0025264900000000, 0.0010997100000000 ] - [ -0.0008587300000000, -0.0001517700000000, 0.0095311300000000 ] - [ 0.0029326700000000, 0.0004482000000000, 0.0083431100000000 ] - [ -0.0006743800000000, -0.0001323800000000, 0.0094847700000000 ] - [ 0.0001139500000000, 0.0012410700000000, 0.0086662900000000 ] - [ 0.0028569600000000, -0.0004543400000000, 0.0105897400000000 ] - [ -0.0008608400000000, 0.0001523900000000, 0.0094950200000000 ] - [ 0.0001045300000000, -0.0012364500000000, 0.0103641900000000 ] - [ -0.0006750500000000, 0.0001330100000000, 0.0095401900000000 ] - [ -0.0004885300000000, 0.0000311100000000, 0.0095408700000000 ] - [ 0.0005834700000000, -0.0007155500000000, 0.0094768200000000 ] - [ -0.0005363800000000, -0.0000016600000000, 0.0095289000000000 ] - [ 0.0007047800000000, 0.0000035500000000, 0.0094842000000000 ] - [ 0.0005698400000000, 0.0007156300000000, 0.0095503100000000 ] - [ -0.0004873800000000, -0.0000312500000000, 0.0094851400000000 ] - [ 0.0007008400000000, -0.0000016800000000, 0.0095425000000000 ] - [ -0.0005374200000000, 0.0000021600000000, 0.0094978200000000 ] - [ 0.0079243200000000, 0.0226971700000000, 0.0077061200000000 ] - [ 0.0071884500000000, 0.0178119100000000, 0.0015267200000000 ] - [ 0.0063373800000000, 0.0179666600000000, 0.0010459400000000 ] - [ 0.0073971500000000, 0.0178161500000000, 0.0016284500000000 ] - [ -0.0009043300000000, -0.0007605800000000, -0.0015671800000000 ] - [ 0.0003820200000000, -0.0007693500000000, -0.0015526700000000 ] - [ -0.0008852700000000, -0.0007795800000000, -0.0015739400000000 ] - [ 0.0004628400000000, -0.0007689400000000, -0.0015528500000000 ] - [ -0.0480392200000000, 0.0017134700000000, -0.0027198100000000 ] - [ 0.0003064500000000, 0.0011238700000000, -0.0025669600000000 ] - [ -0.0005639000000000, 0.0011252000000000, -0.0025686700000000 ] - [ 0.0002706700000000, 0.0011243100000000, -0.0025664500000000 ] - [ -0.0059951300000000, 0.0129935000000000, -0.0048821400000000 ] - [ -0.0067354000000000, 0.0178551700000000, 0.0012408200000000 ] - [ -0.0075864200000000, 0.0177006300000000, 0.0017201300000000 ] - [ -0.0065254100000000, 0.0178503200000000, 0.0011379700000000 ] - [ 0.0060731000000000, -0.0172612300000000, 0.0016072000000000 ] - [ 0.0069695300000000, -0.0178954800000000, 0.0015730300000000 ] - [ 0.0078133800000000, -0.0169087100000000, 0.0027277500000000 ] - [ 0.0071712100000000, -0.0178324200000000, 0.0014535400000000 ] - [ 0.0002975100000000, 0.0008006100000000, -0.0019262200000000 ] - [ 0.0002949700000000, 0.0007380500000000, -0.0011780000000000 ] - [ 0.0016342700000000, -0.0000816700000000, -0.0011154800000000 ] - [ 0.0016423800000000, 0.0016266100000000, -0.0019942300000000 ] - [ 0.0002842200000000, -0.0008302600000000, -0.0025089200000000 ] - [ 0.0002916100000000, -0.0014228100000000, -0.0026262500000000 ] - [ 0.0002132000000000, -0.0010326300000000, -0.0025053100000000 ] - [ 0.0002131800000000, -0.0012144600000000, -0.0026283500000000 ] - [ -0.0069490900000000, -0.0177714500000000, 0.0011930600000000 ] - [ -0.0078269200000000, -0.0184382900000000, 0.0011944500000000 ] - [ -0.0067518600000000, -0.0178336500000000, 0.0013125700000000 ] - [ -0.0061009400000000, -0.0187672500000000, 0.0000272600000000 ] - [ 0.0077523200000000, 0.0147685700000000, -0.0000350600000000 ] - [ 0.0071986200000000, 0.0178216200000000, 0.0014850300000000 ] - [ 0.0064872600000000, 0.0180833700000000, 0.0010959100000000 ] - [ 0.0072340500000000, 0.0178210900000000, 0.0014839300000000 ] - [ -0.0026689700000000, -0.0007889100000000, -0.0015564100000000 ] - [ 0.0003997500000000, -0.0007679800000000, -0.0015530900000000 ] - [ -0.0005427900000000, -0.0007673400000000, -0.0015540400000000 ] - [ 0.0004766400000000, -0.0007692400000000, -0.0015527000000000 ] - [ -0.0006653100000000, 0.0011246500000000, -0.0025680800000000 ] - [ 0.0002308300000000, 0.0011247100000000, -0.0025666000000000 ] - [ -0.0006655200000000, 0.0011231100000000, -0.0025621000000000 ] - [ 0.0002308000000000, 0.0011247500000000, -0.0025661700000000 ] - [ -0.0061635700000000, 0.0208907300000000, 0.0028066200000000 ] - [ -0.0067222000000000, 0.0178453800000000, 0.0012809600000000 ] - [ -0.0074328000000000, 0.0175865300000000, 0.0016675600000000 ] - [ -0.0066870700000000, 0.0178459500000000, 0.0012827600000000 ] - [ 0.0072299000000000, -0.0176933400000000, 0.0013896600000000 ] - [ 0.0072799800000000, -0.0177252600000000, 0.0015199800000000 ] - [ 0.0076701500000000, -0.0180476000000000, 0.0002769600000000 ] - [ 0.0071891000000000, -0.0177868700000000, 0.0014943200000000 ] - [ -0.0000146800000000, 0.0008004200000000, -0.0017048000000000 ] - [ -0.0000185200000000, 0.0007374700000000, -0.0014006400000000 ] - [ 0.0001776800000000, 0.0011231100000000, -0.0013380400000000 ] - [ 0.0001784400000000, 0.0004132700000000, -0.0017704700000000 ] - [ 0.0001103600000000, -0.0012044200000000, -0.0024642700000000 ] - [ 0.0001097400000000, -0.0010457900000000, -0.0026683800000000 ] - [ 0.0001097600000000, -0.0013427400000000, -0.0024170500000000 ] - [ 0.0001102300000000, -0.0009061800000000, -0.0027171900000000 ] - [ -0.0066417300000000, -0.0179414200000000, 0.0012457500000000 ] - [ -0.0066821700000000, -0.0179684300000000, 0.0013722600000000 ] - [ -0.0067316300000000, -0.0178792800000000, 0.0012708400000000 ] - [ -0.0062521000000000, -0.0176182700000000, 0.0024900400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0152177000000000, 0.0110656400000000, -0.0162002700000000 ] - [ 0.0017957000000000, -0.0020320300000000, -0.0045601700000000 ] - [ 0.0019986800000000, -0.0019195300000000, -0.0048183000000000 ] - [ 0.0017837600000000, -0.0020290100000000, -0.0045977000000000 ] - [ 0.0152177000000000, 0.0110656400000000, -0.0162002700000000 ] - [ -0.0017957000000000, -0.0020320300000000, -0.0045601700000000 ] - [ -0.0019986800000000, -0.0019195300000000, -0.0048183000000000 ] - [ -0.0017837600000000, -0.0020290100000000, -0.0045977000000000 ] - [ 0.0018109400000000, 0.0019181600000000, -0.0042361100000000 ] - [ 0.0018015400000000, 0.0020292900000000, -0.0045867200000000 ] - [ 0.0017751500000000, 0.0021098900000000, -0.0047396700000000 ] - [ 0.0018463900000000, 0.0020491400000000, -0.0046101500000000 ] - [ -0.0018015400000000, 0.0020292900000000, -0.0045867200000000 ] - [ -0.0018109400000000, 0.0019181600000000, -0.0042361100000000 ] - [ -0.0018463900000000, 0.0020491400000000, -0.0046101500000000 ] - [ -0.0017751500000000, 0.0021098900000000, -0.0047396700000000 ] - [ 0.0015943800000000, -0.0020638000000000, -0.0049333900000000 ] - [ 0.0017937800000000, -0.0020234900000000, -0.0045909400000000 ] - [ 0.0014825800000000, -0.0023477200000000, -0.0039338100000000 ] - [ 0.0017829800000000, -0.0020161500000000, -0.0045678200000000 ] - [ -0.0015943800000000, -0.0020638000000000, -0.0049333900000000 ] - [ -0.0017937800000000, -0.0020234900000000, -0.0045909400000000 ] - [ -0.0014825800000000, -0.0023477200000000, -0.0039338100000000 ] - [ -0.0017829800000000, -0.0020161500000000, -0.0045678200000000 ] - [ 0.0017105200000000, 0.0022866400000000, -0.0048252900000000 ] - [ 0.0017917600000000, 0.0019698900000000, -0.0046338300000000 ] - [ 0.0011656400000000, 0.0022138000000000, -0.0047161800000000 ] - [ 0.0017977200000000, 0.0020321900000000, -0.0045492600000000 ] - [ -0.0017917600000000, 0.0019698900000000, -0.0046338300000000 ] - [ -0.0017105200000000, 0.0022866400000000, -0.0048252900000000 ] - [ -0.0017977200000000, 0.0020321900000000, -0.0045492600000000 ] - [ -0.0011656400000000, 0.0022138000000000, -0.0047161800000000 ] - [ 0.0000000000000000, 0.0489979000000000, 0.0427980800000000 ] - [ 0.0000000000000000, -0.0027224300000000, 0.0010251100000000 ] - [ 0.0000000000000000, -0.0023285600000000, 0.0012010600000000 ] - [ 0.0000000000000000, -0.0027709900000000, 0.0009205000000000 ] - [ 0.0005407700000000, 0.0024905300000000, 0.0016559700000000 ] - [ -0.0005407700000000, 0.0024905300000000, 0.0016559700000000 ] - [ -0.0003584600000000, 0.0027344200000000, 0.0008019500000000 ] - [ 0.0003584600000000, 0.0027344200000000, 0.0008019500000000 ] - [ 0.0000000000000000, -0.0025237500000000, 0.0010419800000000 ] - [ 0.0000000000000000, -0.0027534800000000, 0.0010817900000000 ] - [ 0.0000000000000000, -0.0055666400000000, 0.0008660100000000 ] - [ 0.0000000000000000, -0.0027310800000000, 0.0009725000000000 ] - [ 0.0003361600000000, 0.0030379100000000, 0.0015449500000000 ] - [ -0.0003361600000000, 0.0030379100000000, 0.0015449500000000 ] - [ 0.0001781600000000, 0.0028892500000000, 0.0009806800000000 ] - [ -0.0001781600000000, 0.0028892500000000, 0.0009806800000000 ] - [ -0.0001466800000000, -0.0000190100000000, 0.0095532300000000 ] - [ 0.0004047000000000, 0.0009973000000000, 0.0097549000000000 ] - [ 0.0000041800000000, -0.0000020100000000, 0.0094636100000000 ] - [ 0.0007434100000000, 0.0006256900000000, 0.0089762400000000 ] - [ -0.0004047000000000, 0.0009973000000000, 0.0097549000000000 ] - [ 0.0001466800000000, -0.0000190100000000, 0.0095532300000000 ] - [ -0.0007434100000000, 0.0006256900000000, 0.0089762400000000 ] - [ -0.0000041800000000, -0.0000020100000000, 0.0094636100000000 ] - [ 0.0000603300000000, 0.0000042200000000, 0.0095435500000000 ] - [ -0.0019175300000000, -0.0008316200000000, 0.0097332200000000 ] - [ -0.0000388100000000, -0.0000364300000000, 0.0094784600000000 ] - [ 0.0000647800000000, -0.0003598800000000, 0.0093561900000000 ] - [ 0.0019175300000000, -0.0008316200000000, 0.0097332200000000 ] - [ -0.0000603300000000, 0.0000042200000000, 0.0095435500000000 ] - [ -0.0000647800000000, -0.0003598800000000, 0.0093561900000000 ] - [ 0.0000388100000000, -0.0000364300000000, 0.0094784600000000 ] - [ 0.0086273100000000, 0.0178651200000000, 0.0036055100000000 ] - [ 0.0069452400000000, 0.0178434700000000, 0.0013862000000000 ] - [ 0.0068639800000000, 0.0176574600000000, 0.0013165400000000 ] - [ 0.0070226300000000, 0.0178188900000000, 0.0014774700000000 ] - [ 0.0000000000000000, 0.0016592400000000, -0.0068131000000000 ] - [ 0.0000000000000000, -0.0007657500000000, -0.0015217500000000 ] - [ 0.0000000000000000, 0.0011988900000000, 0.0018484900000000 ] - [ 0.0000000000000000, -0.0007457300000000, -0.0015766600000000 ] - [ 0.0000000000000000, -0.1025250200000000, -0.0361796300000000 ] - [ 0.0000000000000000, 0.0010783800000000, -0.0025860500000000 ] - [ 0.0000000000000000, 0.0005590700000000, -0.0024355500000000 ] - [ 0.0000000000000000, 0.0011381300000000, -0.0025493300000000 ] - [ -0.0086273100000000, 0.0178651200000000, 0.0036055100000000 ] - [ -0.0069452400000000, 0.0178434700000000, 0.0013862000000000 ] - [ -0.0068639800000000, 0.0176574600000000, 0.0013165400000000 ] - [ -0.0070226300000000, 0.0178188900000000, 0.0014774700000000 ] - [ 0.0052347000000000, -0.0186469600000000, 0.0027818100000000 ] - [ 0.0071348500000000, -0.0177918000000000, 0.0012648800000000 ] - [ 0.0072407800000000, -0.0175474400000000, 0.0019441200000000 ] - [ 0.0068928500000000, -0.0178423100000000, 0.0014087600000000 ] - [ 0.0001325500000000, 0.0006872000000000, -0.0014594900000000 ] - [ -0.0001325500000000, 0.0006872000000000, -0.0014594900000000 ] - [ 0.0004901300000000, 0.0004245900000000, -0.0015833200000000 ] - [ -0.0004901300000000, 0.0004245900000000, -0.0015833200000000 ] - [ 0.0002966400000000, -0.0007654200000000, -0.0025051900000000 ] - [ -0.0002966400000000, -0.0007654200000000, -0.0025051900000000 ] - [ 0.0000902000000000, -0.0011033400000000, -0.0024114700000000 ] - [ -0.0000902000000000, -0.0011033400000000, -0.0024114700000000 ] - [ -0.0071348500000000, -0.0177918000000000, 0.0012648800000000 ] - [ -0.0052347000000000, -0.0186469600000000, 0.0027818100000000 ] - [ -0.0068928500000000, -0.0178423100000000, 0.0014087600000000 ] - [ -0.0072407800000000, -0.0175474400000000, 0.0019441200000000 ] - [ 0.0043323500000000, 0.0235413400000000, 0.0043298400000000 ] - [ 0.0069350200000000, 0.0178610900000000, 0.0013363500000000 ] - [ 0.0065198100000000, 0.0183558700000000, 0.0009501600000000 ] - [ 0.0069847600000000, 0.0178388100000000, 0.0014060000000000 ] - [ 0.0000000000000000, 0.0100665400000000, 0.0005171300000000 ] - [ 0.0000000000000000, -0.0007773800000000, -0.0015186800000000 ] - [ 0.0000000000000000, -0.0009092700000000, -0.0015371200000000 ] - [ 0.0000000000000000, -0.0007864400000000, -0.0015195700000000 ] - [ 0.0000000000000000, 0.0011837000000000, -0.0023613500000000 ] - [ 0.0000000000000000, 0.0011189000000000, -0.0025712200000000 ] - [ 0.0000000000000000, 0.0011889800000000, -0.0023205300000000 ] - [ 0.0000000000000000, 0.0011185100000000, -0.0025722500000000 ] - [ -0.0043323500000000, 0.0235413400000000, 0.0043298400000000 ] - [ -0.0069350200000000, 0.0178610900000000, 0.0013363500000000 ] - [ -0.0065198100000000, 0.0183558700000000, 0.0009501600000000 ] - [ -0.0069847600000000, 0.0178388100000000, 0.0014060000000000 ] - [ 0.0064650800000000, -0.0175278300000000, 0.0006854200000000 ] - [ 0.0071035500000000, -0.0178784000000000, 0.0012964700000000 ] - [ 0.0065973100000000, -0.0176981000000000, 0.0019642200000000 ] - [ 0.0070285300000000, -0.0178354000000000, 0.0014483900000000 ] - [ -0.0003034700000000, 0.0008756800000000, -0.0018690700000000 ] - [ 0.0003034700000000, 0.0008756800000000, -0.0018690700000000 ] - [ 0.0001939200000000, 0.0008476400000000, -0.0014923400000000 ] - [ -0.0001939200000000, 0.0008476400000000, -0.0014923400000000 ] - [ -0.0002194300000000, -0.0012265700000000, -0.0023928400000000 ] - [ 0.0002194300000000, -0.0012265700000000, -0.0023928400000000 ] - [ -0.0000813900000000, -0.0012277500000000, -0.0027366900000000 ] - [ 0.0000813900000000, -0.0012277500000000, -0.0027366900000000 ] - [ -0.0071035500000000, -0.0178784000000000, 0.0012964700000000 ] - [ -0.0064650800000000, -0.0175278300000000, 0.0006854200000000 ] - [ -0.0070285300000000, -0.0178354000000000, 0.0014483900000000 ] - [ -0.0065973100000000, -0.0176981000000000, 0.0019642200000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0192859600000000, -0.0154989100000000, 0.0074318000000000 ] - [ 0.0017808600000000, -0.0020232400000000, -0.0046101900000000 ] - [ 0.0015725500000000, -0.0021381700000000, -0.0043478100000000 ] - [ 0.0017935800000000, -0.0020261900000000, -0.0045722900000000 ] - [ -0.0192859600000000, -0.0154989100000000, 0.0074318000000000 ] - [ -0.0017808600000000, -0.0020232400000000, -0.0046101900000000 ] - [ -0.0015725500000000, -0.0021381700000000, -0.0043478100000000 ] - [ -0.0017935800000000, -0.0020261900000000, -0.0045722900000000 ] - [ 0.0017749200000000, 0.0021366000000000, -0.0049310000000000 ] - [ 0.0017753100000000, 0.0020259200000000, -0.0045832500000000 ] - [ 0.0018031000000000, 0.0019449400000000, -0.0044312900000000 ] - [ 0.0017313400000000, 0.0020053200000000, -0.0045608500000000 ] - [ -0.0017753100000000, 0.0020259200000000, -0.0045832500000000 ] - [ -0.0017749200000000, 0.0021366000000000, -0.0049310000000000 ] - [ -0.0017313400000000, 0.0020053200000000, -0.0045608500000000 ] - [ -0.0018031000000000, 0.0019449400000000, -0.0044312900000000 ] - [ 0.0019874900000000, -0.0019945800000000, -0.0042378600000000 ] - [ 0.0017830700000000, -0.0020320200000000, -0.0045798900000000 ] - [ 0.0020927600000000, -0.0017039900000000, -0.0052292600000000 ] - [ 0.0017935000000000, -0.0020391200000000, -0.0046014800000000 ] - [ -0.0019874900000000, -0.0019945800000000, -0.0042378600000000 ] - [ -0.0017830700000000, -0.0020320200000000, -0.0045798900000000 ] - [ -0.0020927600000000, -0.0017039900000000, -0.0052292600000000 ] - [ -0.0017935000000000, -0.0020391200000000, -0.0046014800000000 ] - [ 0.0018670900000000, 0.0017655500000000, -0.0043422400000000 ] - [ 0.0017854500000000, 0.0020835500000000, -0.0045364200000000 ] - [ 0.0024177700000000, 0.0018363400000000, -0.0044493900000000 ] - [ 0.0017792400000000, 0.0020218600000000, -0.0046208800000000 ] - [ -0.0017854500000000, 0.0020835500000000, -0.0045364200000000 ] - [ -0.0018670900000000, 0.0017655500000000, -0.0043422400000000 ] - [ -0.0017792400000000, 0.0020218600000000, -0.0046208800000000 ] - [ -0.0024177700000000, 0.0018363400000000, -0.0044493900000000 ] - [ 0.0000000000000000, -0.0529271600000000, -0.0389465900000000 ] - [ 0.0000000000000000, -0.0027669200000000, 0.0010043800000000 ] - [ 0.0000000000000000, -0.0031605000000000, 0.0008336900000000 ] - [ 0.0000000000000000, -0.0027183200000000, 0.0011117800000000 ] - [ -0.0005470500000000, 0.0029915100000000, 0.0003759200000000 ] - [ 0.0005470500000000, 0.0029915100000000, 0.0003759200000000 ] - [ 0.0003532600000000, 0.0027504000000000, 0.0012335900000000 ] - [ -0.0003532600000000, 0.0027504000000000, 0.0012335900000000 ] - [ 0.0000000000000000, -0.0029700900000000, 0.0009913700000000 ] - [ 0.0000000000000000, -0.0027369000000000, 0.0009516700000000 ] - [ 0.0000000000000000, 0.0000731800000000, 0.0011739600000000 ] - [ 0.0000000000000000, -0.0027582500000000, 0.0010607400000000 ] - [ -0.0003279600000000, 0.0024557100000000, 0.0005015000000000 ] - [ 0.0003279600000000, 0.0024557100000000, 0.0005015000000000 ] - [ -0.0001771300000000, 0.0025968200000000, 0.0010547600000000 ] - [ 0.0001771300000000, 0.0025968200000000, 0.0010547600000000 ] - [ 0.0001448400000000, 0.0000184700000000, 0.0094607100000000 ] - [ -0.0004033500000000, -0.0009989800000000, 0.0092568600000000 ] - [ -0.0000028700000000, 0.0000027500000000, 0.0095486400000000 ] - [ -0.0007445400000000, -0.0006121900000000, 0.0100375700000000 ] - [ 0.0004033500000000, -0.0009989800000000, 0.0092568600000000 ] - [ -0.0001448400000000, 0.0000184700000000, 0.0094607100000000 ] - [ 0.0007445400000000, -0.0006121900000000, 0.0100375700000000 ] - [ 0.0000028700000000, 0.0000027500000000, 0.0095486400000000 ] - [ -0.0000595900000000, -0.0000038300000000, 0.0094688800000000 ] - [ 0.0018936000000000, 0.0008192200000000, 0.0092680500000000 ] - [ 0.0000393900000000, 0.0000369400000000, 0.0095356100000000 ] - [ -0.0000657800000000, 0.0003590500000000, 0.0096581000000000 ] - [ -0.0018936000000000, 0.0008192200000000, 0.0092680500000000 ] - [ 0.0000595900000000, -0.0000038300000000, 0.0094688800000000 ] - [ 0.0000657800000000, 0.0003590500000000, 0.0096581000000000 ] - [ -0.0000393900000000, 0.0000369400000000, 0.0095356100000000 ] - [ 0.0053266300000000, 0.0178029200000000, -0.0007785200000000 ] - [ 0.0069774100000000, 0.0178194400000000, 0.0013830700000000 ] - [ 0.0070578300000000, 0.0180056300000000, 0.0014539600000000 ] - [ 0.0069005700000000, 0.0178443100000000, 0.0012929200000000 ] - [ 0.0000000000000000, -0.0031829700000000, 0.0037178800000000 ] - [ 0.0000000000000000, -0.0007681600000000, -0.0015930600000000 ] - [ 0.0000000000000000, -0.0027393500000000, -0.0050377400000000 ] - [ 0.0000000000000000, -0.0007862900000000, -0.0015377400000000 ] - [ 0.0000000000000000, 0.1038029800000000, 0.0283818000000000 ] - [ 0.0000000000000000, 0.0011719600000000, -0.0025471000000000 ] - [ 0.0000000000000000, 0.0016973300000000, -0.0027037100000000 ] - [ 0.0000000000000000, 0.0011122600000000, -0.0025828600000000 ] - [ -0.0053266300000000, 0.0178029200000000, -0.0007785200000000 ] - [ -0.0069774100000000, 0.0178194400000000, 0.0013830700000000 ] - [ -0.0070578300000000, 0.0180056300000000, 0.0014539600000000 ] - [ -0.0069005700000000, 0.0178443100000000, 0.0012929200000000 ] - [ 0.0086802900000000, -0.0170069200000000, -0.0000115400000000 ] - [ 0.0067848700000000, -0.0178698600000000, 0.0015046100000000 ] - [ 0.0066867700000000, -0.0181070800000000, 0.0008340800000000 ] - [ 0.0070287400000000, -0.0178203500000000, 0.0013600400000000 ] - [ -0.0001357700000000, 0.0008464900000000, -0.0016541700000000 ] - [ 0.0001357700000000, 0.0008464900000000, -0.0016541700000000 ] - [ -0.0004797600000000, 0.0011008500000000, -0.0015271900000000 ] - [ 0.0004797600000000, 0.0011008500000000, -0.0015271900000000 ] - [ -0.0002957000000000, -0.0014852200000000, -0.0026258100000000 ] - [ 0.0002957000000000, -0.0014852200000000, -0.0026258100000000 ] - [ -0.0000914000000000, -0.0011481300000000, -0.0027205200000000 ] - [ 0.0000914000000000, -0.0011481300000000, -0.0027205200000000 ] - [ -0.0067848700000000, -0.0178698600000000, 0.0015046100000000 ] - [ -0.0086802900000000, -0.0170069200000000, -0.0000115400000000 ] - [ -0.0070287400000000, -0.0178203500000000, 0.0013600400000000 ] - [ -0.0066867700000000, -0.0181070800000000, 0.0008340800000000 ] - [ 0.0096267600000000, 0.0120751600000000, -0.0016013800000000 ] - [ 0.0069871900000000, 0.0178019300000000, 0.0014328500000000 ] - [ 0.0074065200000000, 0.0173059600000000, 0.0018199600000000 ] - [ 0.0069365800000000, 0.0178243300000000, 0.0013627900000000 ] - [ 0.0000000000000000, -0.0113363000000000, -0.0036022700000000 ] - [ 0.0000000000000000, -0.0007546000000000, -0.0015955500000000 ] - [ 0.0000000000000000, -0.0006244700000000, -0.0015750400000000 ] - [ 0.0000000000000000, -0.0007470800000000, -0.0015943000000000 ] - [ 0.0000000000000000, 0.0010654400000000, -0.0027712800000000 ] - [ 0.0000000000000000, 0.0011322700000000, -0.0025604600000000 ] - [ 0.0000000000000000, 0.0010709600000000, -0.0028112600000000 ] - [ 0.0000000000000000, 0.0011311900000000, -0.0025605500000000 ] - [ -0.0096267600000000, 0.0120751600000000, -0.0016013800000000 ] - [ -0.0069871900000000, 0.0178019300000000, 0.0014328500000000 ] - [ -0.0074065200000000, 0.0173059600000000, 0.0018199600000000 ] - [ -0.0069365800000000, 0.0178243300000000, 0.0013627900000000 ] - [ 0.0074428300000000, -0.0181362000000000, 0.0020771800000000 ] - [ 0.0068195700000000, -0.0177853900000000, 0.0014706400000000 ] - [ 0.0073251900000000, -0.0179645600000000, 0.0008050800000000 ] - [ 0.0068923000000000, -0.0178276900000000, 0.0013201000000000 ] - [ 0.0003024800000000, 0.0006616500000000, -0.0012440200000000 ] - [ -0.0003024800000000, 0.0006616500000000, -0.0012440200000000 ] - [ -0.0001938300000000, 0.0006888600000000, -0.0016199000000000 ] - [ 0.0001938300000000, 0.0006888600000000, -0.0016199000000000 ] - [ 0.0002172000000000, -0.0010221800000000, -0.0027375900000000 ] - [ -0.0002172000000000, -0.0010221800000000, -0.0027375900000000 ] - [ 0.0000772200000000, -0.0010237800000000, -0.0023984100000000 ] - [ -0.0000772200000000, -0.0010237800000000, -0.0023984100000000 ] - [ -0.0068195700000000, -0.0177853900000000, 0.0014706400000000 ] - [ -0.0074428300000000, -0.0181362000000000, 0.0020771800000000 ] - [ -0.0068923000000000, -0.0178276900000000, 0.0013201000000000 ] - [ -0.0073251900000000, -0.0179645600000000, 0.0008050800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0153011300000000, -0.0126031600000000, 0.0031973300000000 ] - [ 0.0017921900000000, -0.0020129200000000, -0.0045623700000000 ] - [ 0.0017441100000000, -0.0018905600000000, -0.0049634400000000 ] - [ 0.0017823900000000, -0.0020406700000000, -0.0046121400000000 ] - [ -0.0153011300000000, -0.0126031600000000, 0.0031973300000000 ] - [ -0.0017921900000000, -0.0020129200000000, -0.0045623700000000 ] - [ -0.0017441100000000, -0.0018905600000000, -0.0049634400000000 ] - [ -0.0017823900000000, -0.0020406700000000, -0.0046121400000000 ] - [ 0.0015398000000000, 0.0021489400000000, -0.0043398300000000 ] - [ 0.0017013200000000, 0.0020394700000000, -0.0044966400000000 ] - [ 0.0018243800000000, 0.0022461400000000, -0.0049764600000000 ] - [ 0.0018723700000000, 0.0020317800000000, -0.0047359700000000 ] - [ -0.0017013200000000, 0.0020394700000000, -0.0044966400000000 ] - [ -0.0015398000000000, 0.0021489400000000, -0.0043398300000000 ] - [ -0.0018723700000000, 0.0020317800000000, -0.0047359700000000 ] - [ -0.0018243800000000, 0.0022461400000000, -0.0049764600000000 ] - [ 0.0017185100000000, -0.0023349600000000, -0.0056877900000000 ] - [ 0.0018015900000000, -0.0020450900000000, -0.0045944500000000 ] - [ 0.0017587600000000, -0.0019125000000000, -0.0045714200000000 ] - [ 0.0017792600000000, -0.0019972700000000, -0.0045606900000000 ] - [ -0.0017185100000000, -0.0023349600000000, -0.0056877900000000 ] - [ -0.0018015900000000, -0.0020450900000000, -0.0045944500000000 ] - [ -0.0017587600000000, -0.0019125000000000, -0.0045714200000000 ] - [ -0.0017792600000000, -0.0019972700000000, -0.0045606900000000 ] - [ 0.0019355400000000, 0.0018563000000000, -0.0045140700000000 ] - [ 0.0017529600000000, 0.0019715600000000, -0.0046212400000000 ] - [ 0.0014253600000000, 0.0019770600000000, -0.0045541300000000 ] - [ 0.0018164100000000, 0.0020363900000000, -0.0045657200000000 ] - [ -0.0017529600000000, 0.0019715600000000, -0.0046212400000000 ] - [ -0.0019355400000000, 0.0018563000000000, -0.0045140700000000 ] - [ -0.0018164100000000, 0.0020363900000000, -0.0045657200000000 ] - [ -0.0014253600000000, 0.0019770600000000, -0.0045541300000000 ] - [ 0.0000000000000000, 0.0408039200000000, 0.0494900600000000 ] - [ 0.0000000000000000, -0.0027262300000000, 0.0011567400000000 ] - [ 0.0000000000000000, -0.0028079700000000, 0.0004538100000000 ] - [ 0.0000000000000000, -0.0027676800000000, 0.0007324600000000 ] - [ 0.0000743100000000, 0.0027691100000000, 0.0011045900000000 ] - [ -0.0000743100000000, 0.0027691100000000, 0.0011045900000000 ] - [ -0.0009317500000000, 0.0028782800000000, 0.0004663500000000 ] - [ 0.0009317500000000, 0.0028782800000000, 0.0004663500000000 ] - [ 0.0000000000000000, -0.0024672600000000, 0.0005714400000000 ] - [ 0.0000000000000000, -0.0027746300000000, 0.0010762600000000 ] - [ 0.0000000000000000, -0.0006746200000000, 0.0005000200000000 ] - [ 0.0000000000000000, -0.0027055200000000, 0.0009717200000000 ] - [ 0.0000544900000000, 0.0033713800000000, 0.0014283100000000 ] - [ -0.0000544900000000, 0.0033713800000000, 0.0014283100000000 ] - [ 0.0005347400000000, 0.0025375300000000, 0.0010684100000000 ] - [ -0.0005347400000000, 0.0025375300000000, 0.0010684100000000 ] - [ -0.0002756600000000, -0.0001980600000000, 0.0097132200000000 ] - [ 0.0006600300000000, -0.0001138600000000, 0.0087131900000000 ] - [ 0.0002315300000000, 0.0001302100000000, 0.0094184200000000 ] - [ -0.0012032500000000, 0.0007981000000000, 0.0086515100000000 ] - [ -0.0006600300000000, -0.0001138600000000, 0.0087131900000000 ] - [ 0.0002756600000000, -0.0001980600000000, 0.0097132200000000 ] - [ 0.0012032500000000, 0.0007981000000000, 0.0086515100000000 ] - [ -0.0002315300000000, 0.0001302100000000, 0.0094184200000000 ] - [ 0.0000180000000000, 0.0000025200000000, 0.0096376500000000 ] - [ -0.0000933600000000, -0.0009433900000000, 0.0107666300000000 ] - [ -0.0000132800000000, -0.0000324500000000, 0.0094076300000000 ] - [ -0.0000859300000000, -0.0002789300000000, 0.0085605900000000 ] - [ 0.0000933600000000, -0.0009433900000000, 0.0107666300000000 ] - [ -0.0000180000000000, 0.0000025200000000, 0.0096376500000000 ] - [ 0.0000859300000000, -0.0002789300000000, 0.0085605900000000 ] - [ 0.0000132800000000, -0.0000324500000000, 0.0094076300000000 ] - [ 0.0098627600000000, 0.0225980700000000, 0.0056125700000000 ] - [ 0.0069301600000000, 0.0178307000000000, 0.0013209100000000 ] - [ 0.0070801100000000, 0.0175606300000000, 0.0020979500000000 ] - [ 0.0071033700000000, 0.0177992700000000, 0.0015591600000000 ] - [ 0.0000000000000000, -0.0037717100000000, 0.0040050600000000 ] - [ 0.0000000000000000, -0.0008223700000000, -0.0015986400000000 ] - [ 0.0000000000000000, 0.0015448000000000, 0.0012216700000000 ] - [ 0.0000000000000000, -0.0007481300000000, -0.0015591700000000 ] - [ 0.0000000000000000, -0.0317605800000000, -0.0850110700000000 ] - [ 0.0000000000000000, 0.0011079100000000, -0.0026649200000000 ] - [ 0.0000000000000000, 0.0012570600000000, -0.0024018200000000 ] - [ 0.0000000000000000, 0.0011443800000000, -0.0025007200000000 ] - [ -0.0098627600000000, 0.0225980700000000, 0.0056125700000000 ] - [ -0.0069301600000000, 0.0178307000000000, 0.0013209100000000 ] - [ -0.0070801100000000, 0.0175606300000000, 0.0020979500000000 ] - [ -0.0071033700000000, 0.0177992700000000, 0.0015591600000000 ] - [ 0.0066458800000000, -0.0183548600000000, 0.0007487900000000 ] - [ 0.0069121400000000, -0.0178347700000000, 0.0013162100000000 ] - [ 0.0079574300000000, -0.0166937800000000, 0.0029765300000000 ] - [ 0.0068788600000000, -0.0178086000000000, 0.0015025500000000 ] - [ -0.0005272900000000, 0.0007645000000000, -0.0014283700000000 ] - [ 0.0005272900000000, 0.0007645000000000, -0.0014283700000000 ] - [ 0.0016259900000000, -0.0002161400000000, -0.0012530000000000 ] - [ -0.0016259900000000, -0.0002161400000000, -0.0012530000000000 ] - [ -0.0000567500000000, -0.0011864100000000, -0.0028611300000000 ] - [ 0.0000567500000000, -0.0011864100000000, -0.0028611300000000 ] - [ -0.0000604000000000, -0.0012819900000000, -0.0022742500000000 ] - [ 0.0000604000000000, -0.0012819900000000, -0.0022742500000000 ] - [ -0.0069121400000000, -0.0178347700000000, 0.0013162100000000 ] - [ -0.0066458800000000, -0.0183548600000000, 0.0007487900000000 ] - [ -0.0068788600000000, -0.0178086000000000, 0.0015025500000000 ] - [ -0.0079574300000000, -0.0166937800000000, 0.0029765300000000 ] - [ 0.0065022000000000, 0.0192273600000000, 0.0021599300000000 ] - [ 0.0069264700000000, 0.0178713700000000, 0.0013410800000000 ] - [ 0.0075082600000000, 0.0171192300000000, 0.0021515700000000 ] - [ 0.0069982000000000, 0.0178046300000000, 0.0014048900000000 ] - [ 0.0000000000000000, -0.0023809200000000, -0.0034609600000000 ] - [ 0.0000000000000000, -0.0007513600000000, -0.0016102900000000 ] - [ 0.0000000000000000, -0.0008519000000000, -0.0009726700000000 ] - [ 0.0000000000000000, -0.0008041700000000, -0.0014573900000000 ] - [ 0.0000000000000000, 0.0013724000000000, -0.0021711300000000 ] - [ 0.0000000000000000, 0.0011218800000000, -0.0025758100000000 ] - [ 0.0000000000000000, 0.0013380300000000, -0.0021672000000000 ] - [ 0.0000000000000000, 0.0011222900000000, -0.0025756300000000 ] - [ -0.0065022000000000, 0.0192273600000000, 0.0021599300000000 ] - [ -0.0069264700000000, 0.0178713700000000, 0.0013410800000000 ] - [ -0.0075082600000000, 0.0171192300000000, 0.0021515700000000 ] - [ -0.0069982000000000, 0.0178046300000000, 0.0014048900000000 ] - [ 0.0069589500000000, -0.0177597500000000, 0.0010818600000000 ] - [ 0.0068614800000000, -0.0179244600000000, 0.0012379800000000 ] - [ 0.0063480100000000, -0.0176984400000000, 0.0024823200000000 ] - [ 0.0071212500000000, -0.0177353700000000, 0.0014772100000000 ] - [ 0.0000041700000000, 0.0007605400000000, -0.0017876700000000 ] - [ -0.0000041700000000, 0.0007605400000000, -0.0017876700000000 ] - [ 0.0001277900000000, 0.0010263300000000, -0.0012229100000000 ] - [ -0.0001277900000000, 0.0010263300000000, -0.0012229100000000 ] - [ -0.0001506400000000, -0.0009582600000000, -0.0025738800000000 ] - [ 0.0001506400000000, -0.0009582600000000, -0.0025738800000000 ] - [ -0.0001023200000000, -0.0012995300000000, -0.0025736800000000 ] - [ 0.0001023200000000, -0.0012995300000000, -0.0025736800000000 ] - [ -0.0068614800000000, -0.0179244600000000, 0.0012379800000000 ] - [ -0.0069589500000000, -0.0177597500000000, 0.0010818600000000 ] - [ -0.0071212500000000, -0.0177353700000000, 0.0014772100000000 ] - [ -0.0063480100000000, -0.0176984400000000, 0.0024823200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0114952100000000, 0.0082967900000000, -0.0123357700000000 ] - [ 0.0017829100000000, -0.0020406000000000, -0.0046085800000000 ] - [ 0.0018327700000000, -0.0021652600000000, -0.0042109400000000 ] - [ 0.0017926400000000, -0.0020126100000000, -0.0045592400000000 ] - [ 0.0114952100000000, 0.0082967900000000, -0.0123357700000000 ] - [ -0.0017829100000000, -0.0020406000000000, -0.0046085800000000 ] - [ -0.0018327700000000, -0.0021652600000000, -0.0042109400000000 ] - [ -0.0017926400000000, -0.0020126100000000, -0.0045592400000000 ] - [ 0.0020383200000000, 0.0019078200000000, -0.0048274400000000 ] - [ 0.0018752000000000, 0.0020134800000000, -0.0046744800000000 ] - [ 0.0017493600000000, 0.0018079000000000, -0.0041931900000000 ] - [ 0.0017026100000000, 0.0020218500000000, -0.0044343800000000 ] - [ -0.0018752000000000, 0.0020134800000000, -0.0046744800000000 ] - [ -0.0020383200000000, 0.0019078200000000, -0.0048274400000000 ] - [ -0.0017026100000000, 0.0020218500000000, -0.0044343800000000 ] - [ -0.0017493600000000, 0.0018079000000000, -0.0041931900000000 ] - [ 0.0018648700000000, -0.0017233800000000, -0.0034886100000000 ] - [ 0.0017736300000000, -0.0020084400000000, -0.0045765900000000 ] - [ 0.0018156600000000, -0.0021464700000000, -0.0045967700000000 ] - [ 0.0017959900000000, -0.0020567100000000, -0.0046110200000000 ] - [ -0.0018648700000000, -0.0017233800000000, -0.0034886100000000 ] - [ -0.0017736300000000, -0.0020084400000000, -0.0045765900000000 ] - [ -0.0018156600000000, -0.0021464700000000, -0.0045967700000000 ] - [ -0.0017959900000000, -0.0020567100000000, -0.0046110200000000 ] - [ 0.0016384500000000, 0.0021985500000000, -0.0046579300000000 ] - [ 0.0018226600000000, 0.0020809400000000, -0.0045502200000000 ] - [ 0.0021433300000000, 0.0020785900000000, -0.0046203200000000 ] - [ 0.0017594000000000, 0.0020168100000000, -0.0046059400000000 ] - [ -0.0018226600000000, 0.0020809400000000, -0.0045502200000000 ] - [ -0.0016384500000000, 0.0021985500000000, -0.0046579300000000 ] - [ -0.0017594000000000, 0.0020168100000000, -0.0046059400000000 ] - [ -0.0021433300000000, 0.0020785900000000, -0.0046203200000000 ] - [ 0.0000000000000000, -0.0447429000000000, -0.0465172200000000 ] - [ 0.0000000000000000, -0.0027599200000000, 0.0008787700000000 ] - [ 0.0000000000000000, -0.0026717700000000, 0.0015883200000000 ] - [ 0.0000000000000000, -0.0027186400000000, 0.0013058900000000 ] - [ -0.0000738700000000, 0.0027120300000000, 0.0009380900000000 ] - [ 0.0000738700000000, 0.0027120300000000, 0.0009380900000000 ] - [ 0.0009365100000000, 0.0026012000000000, 0.0015712200000000 ] - [ -0.0009365100000000, 0.0026012000000000, 0.0015712200000000 ] - [ 0.0000000000000000, -0.0030209000000000, 0.0014746900000000 ] - [ 0.0000000000000000, -0.0027139200000000, 0.0009569500000000 ] - [ 0.0000000000000000, -0.0048213000000000, 0.0015424500000000 ] - [ 0.0000000000000000, -0.0027801500000000, 0.0010652000000000 ] - [ -0.0000566200000000, 0.0021048000000000, 0.0006032200000000 ] - [ 0.0000566200000000, 0.0021048000000000, 0.0006032200000000 ] - [ -0.0005342400000000, 0.0029461800000000, 0.0009651100000000 ] - [ 0.0005342400000000, 0.0029461800000000, 0.0009651100000000 ] - [ 0.0002784600000000, 0.0002012700000000, 0.0092957100000000 ] - [ -0.0006398600000000, 0.0001181800000000, 0.0103064200000000 ] - [ -0.0002308300000000, -0.0001292200000000, 0.0095938300000000 ] - [ 0.0012103100000000, -0.0007872700000000, 0.0103550700000000 ] - [ 0.0006398600000000, 0.0001181800000000, 0.0103064200000000 ] - [ -0.0002784600000000, 0.0002012700000000, 0.0092957100000000 ] - [ -0.0012103100000000, -0.0007872700000000, 0.0103550700000000 ] - [ 0.0002308300000000, -0.0001292200000000, 0.0095938300000000 ] - [ -0.0000182100000000, -0.0000031100000000, 0.0093746600000000 ] - [ 0.0000974600000000, 0.0009318500000000, 0.0082561800000000 ] - [ 0.0000141000000000, 0.0000328600000000, 0.0096041400000000 ] - [ 0.0000909000000000, 0.0002809600000000, 0.0104507200000000 ] - [ -0.0000974600000000, 0.0009318500000000, 0.0082561800000000 ] - [ 0.0000182100000000, -0.0000031100000000, 0.0093746600000000 ] - [ -0.0000909000000000, 0.0002809600000000, 0.0104507200000000 ] - [ -0.0000141000000000, 0.0000328600000000, 0.0096041400000000 ] - [ 0.0041414100000000, 0.0131573800000000, -0.0027578300000000 ] - [ 0.0069905200000000, 0.0178355600000000, 0.0014488700000000 ] - [ 0.0068386000000000, 0.0181048300000000, 0.0006659700000000 ] - [ 0.0068157100000000, 0.0178668300000000, 0.0012092800000000 ] - [ 0.0000000000000000, 0.0022222600000000, -0.0071078500000000 ] - [ 0.0000000000000000, -0.0007118500000000, -0.0015107500000000 ] - [ 0.0000000000000000, -0.0030970500000000, -0.0043670400000000 ] - [ 0.0000000000000000, -0.0007862600000000, -0.0015501300000000 ] - [ 0.0000000000000000, 0.0327997700000000, 0.0786258800000000 ] - [ 0.0000000000000000, 0.0011455800000000, -0.0024691200000000 ] - [ 0.0000000000000000, 0.0009869300000000, -0.0027314700000000 ] - [ 0.0000000000000000, 0.0011091900000000, -0.0026339100000000 ] - [ -0.0041414100000000, 0.0131573800000000, -0.0027578300000000 ] - [ -0.0069905200000000, 0.0178355600000000, 0.0014488700000000 ] - [ -0.0068386000000000, 0.0181048300000000, 0.0006659700000000 ] - [ -0.0068157100000000, 0.0178668300000000, 0.0012092800000000 ] - [ 0.0072407900000000, -0.0173274000000000, 0.0020401800000000 ] - [ 0.0070093800000000, -0.0178304700000000, 0.0014519000000000 ] - [ 0.0059584000000000, -0.0189845000000000, -0.0002213100000000 ] - [ 0.0070415000000000, -0.0178569200000000, 0.0012663800000000 ] - [ 0.0005253500000000, 0.0007683400000000, -0.0016795600000000 ] - [ -0.0005253500000000, 0.0007683400000000, -0.0016795600000000 ] - [ -0.0016452000000000, 0.0017641000000000, -0.0018596200000000 ] - [ 0.0016452000000000, 0.0017641000000000, -0.0018596200000000 ] - [ 0.0000604300000000, -0.0010632400000000, -0.0022700300000000 ] - [ -0.0000604300000000, -0.0010632400000000, -0.0022700300000000 ] - [ 0.0000626800000000, -0.0009709000000000, -0.0028602400000000 ] - [ -0.0000626800000000, -0.0009709000000000, -0.0028602400000000 ] - [ -0.0070093800000000, -0.0178304700000000, 0.0014519000000000 ] - [ -0.0072407900000000, -0.0173274000000000, 0.0020401800000000 ] - [ -0.0070415000000000, -0.0178569200000000, 0.0012663800000000 ] - [ -0.0059584000000000, -0.0189845000000000, -0.0002213100000000 ] - [ 0.0074018600000000, 0.0164758000000000, 0.0006442500000000 ] - [ 0.0069944900000000, 0.0177944400000000, 0.0014288300000000 ] - [ 0.0064112000000000, 0.0185473000000000, 0.0006144100000000 ] - [ 0.0069223100000000, 0.0178613900000000, 0.0013645500000000 ] - [ 0.0000000000000000, 0.0008525800000000, 0.0003461000000000 ] - [ 0.0000000000000000, -0.0007826300000000, -0.0014982900000000 ] - [ 0.0000000000000000, -0.0006810600000000, -0.0021380000000000 ] - [ 0.0000000000000000, -0.0007296000000000, -0.0016520000000000 ] - [ 0.0000000000000000, 0.0008791800000000, -0.0029632100000000 ] - [ 0.0000000000000000, 0.0011317000000000, -0.0025589800000000 ] - [ 0.0000000000000000, 0.0009262600000000, -0.0029592600000000 ] - [ 0.0000000000000000, 0.0011314200000000, -0.0025584300000000 ] - [ -0.0074018600000000, 0.0164758000000000, 0.0006442500000000 ] - [ -0.0069944900000000, 0.0177944400000000, 0.0014288300000000 ] - [ -0.0064112000000000, 0.0185473000000000, 0.0006144100000000 ] - [ -0.0069223100000000, 0.0178613900000000, 0.0013645500000000 ] - [ 0.0069619800000000, -0.0179009300000000, 0.0016854800000000 ] - [ 0.0070599100000000, -0.0177399000000000, 0.0015328900000000 ] - [ 0.0075755100000000, -0.0179661700000000, 0.0002909800000000 ] - [ 0.0067988300000000, -0.0179304900000000, 0.0012919800000000 ] - [ -0.0000026800000000, 0.0007743100000000, -0.0013234800000000 ] - [ 0.0000026800000000, 0.0007743100000000, -0.0013234800000000 ] - [ -0.0001292300000000, 0.0005053900000000, -0.0018888300000000 ] - [ 0.0001292300000000, 0.0005053900000000, -0.0018888300000000 ] - [ 0.0001497400000000, -0.0012943200000000, -0.0025612500000000 ] - [ -0.0001497400000000, -0.0012943200000000, -0.0025612500000000 ] - [ 0.0001020600000000, -0.0009528700000000, -0.0025610400000000 ] - [ -0.0001020600000000, -0.0009528700000000, -0.0025610400000000 ] - [ -0.0070599100000000, -0.0177399000000000, 0.0015328900000000 ] - [ -0.0069619800000000, -0.0179009300000000, 0.0016854800000000 ] - [ -0.0067988300000000, -0.0179304900000000, 0.0012919800000000 ] - [ -0.0075755100000000, -0.0179661700000000, 0.0002909800000000 ]