# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d5f6326-a879-4ded-a3f9-feadb8bd7dd7/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 SrZrS3 / Pnma (62) / materials id 558760](https://mdr.nims.go.jp/datasets/847c52e8-791c-4534-a273-d0890e06145b) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.373804340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.793041720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.819532470000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.568972660000000, 0.250000000000000, 0.322440040000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.431027340000000, 0.750000000000000, 0.677559960000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.068972660000000, 0.250000000000000, 0.177559960000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.931027340000000, 0.750000000000000, 0.822440040000000 ] mass: 87.620000 - symbol: Zr # 5 coordinates: [ 0.169607790000000, 0.750000000000000, 0.441104720000000 ] mass: 91.224000 - symbol: Zr # 6 coordinates: [ 0.669607790000000, 0.750000000000000, 0.058895280000000 ] mass: 91.224000 - symbol: Zr # 7 coordinates: [ 0.330392210000000, 0.250000000000000, 0.941104720000000 ] mass: 91.224000 - symbol: Zr # 8 coordinates: [ 0.830392210000000, 0.250000000000000, 0.558895280000000 ] mass: 91.224000 - symbol: S # 9 coordinates: [ 0.161812280000000, 0.750000000000000, 0.010779650000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.705225430000000, 0.250000000000000, 0.718443460000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.976530520000000, 0.250000000000000, 0.391819180000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.476530520000000, 0.250000000000000, 0.108180820000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.838187720000000, 0.250000000000000, 0.989220350000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.523469480000000, 0.750000000000000, 0.891819180000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.661812280000000, 0.750000000000000, 0.489220350000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.205225430000000, 0.250000000000000, 0.781556540000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.794774570000000, 0.750000000000000, 0.218443460000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.294774570000000, 0.750000000000000, 0.281556540000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.338187720000000, 0.250000000000000, 0.510779650000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.023469480000000, 0.750000000000000, 0.608180820000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.119420034120358, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.263640654076433, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.072361348125983 ] # c*unit_cell: lattice: - [ 8.373804340000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.793041720000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.819532470000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.568972660000000, 0.250000000000000, 0.322440040000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.431027340000000, 0.750000000000000, 0.677559960000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.068972660000000, 0.250000000000000, 0.177559960000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.931027340000000, 0.750000000000000, 0.822440040000000 ] mass: 87.620000 reduced_to: 4 - symbol: Zr # 5 coordinates: [ 0.169607790000000, 0.750000000000000, 0.441104720000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.669607790000000, 0.750000000000000, 0.058895280000000 ] mass: 91.224000 reduced_to: 6 - symbol: Zr # 7 coordinates: [ 0.330392210000000, 0.250000000000000, 0.941104720000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.830392210000000, 0.250000000000000, 0.558895280000000 ] mass: 91.224000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.161812280000000, 0.750000000000000, 0.010779650000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.705225430000000, 0.250000000000000, 0.718443460000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.976530520000000, 0.250000000000000, 0.391819180000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.476530520000000, 0.250000000000000, 0.108180820000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.838187720000000, 0.250000000000000, 0.989220350000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.523469480000000, 0.750000000000000, 0.891819180000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.661812280000000, 0.750000000000000, 0.489220350000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.205225430000000, 0.250000000000000, 0.781556540000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.794774570000000, 0.750000000000000, 0.218443460000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.294774570000000, 0.750000000000000, 0.281556540000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.338187720000000, 0.250000000000000, 0.510779650000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.023469480000000, 0.750000000000000, 0.608180820000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 16.747608679999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.379125160000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.819532470000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.284486330000000, 0.083333333333333, 0.322440040000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.784486330000000, 0.083333333333333, 0.322440040000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.284486330000000, 0.416666666666667, 0.322440040000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.784486330000000, 0.416666666666667, 0.322440040000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.284486330000000, 0.750000000000000, 0.322440040000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 6 coordinates: [ 0.784486330000000, 0.750000000000000, 0.322440040000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 7 coordinates: [ 0.215513670000000, 0.250000000000000, 0.677559960000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 8 coordinates: [ 0.715513670000000, 0.250000000000000, 0.677559960000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 9 coordinates: [ 0.215513670000000, 0.583333333333333, 0.677559960000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 10 coordinates: [ 0.715513670000000, 0.583333333333333, 0.677559960000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 11 coordinates: [ 0.215513670000000, 0.916666666666667, 0.677559960000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 12 coordinates: [ 0.715513670000000, 0.916666666666667, 0.677559960000000 ] mass: 87.620000 reduced_to: 7 - symbol: Sr # 13 coordinates: [ 0.034486330000000, 0.083333333333333, 0.177559960000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.534486330000000, 0.083333333333333, 0.177559960000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.034486330000000, 0.416666666666667, 0.177559960000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.534486330000000, 0.416666666666667, 0.177559960000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 17 coordinates: [ 0.034486330000000, 0.750000000000000, 0.177559960000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 18 coordinates: [ 0.534486330000000, 0.750000000000000, 0.177559960000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 19 coordinates: [ 0.465513670000000, 0.250000000000000, 0.822440040000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 20 coordinates: [ 0.965513670000000, 0.250000000000000, 0.822440040000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 21 coordinates: [ 0.465513670000000, 0.583333333333333, 0.822440040000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 22 coordinates: [ 0.965513670000000, 0.583333333333333, 0.822440040000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 23 coordinates: [ 0.465513670000000, 0.916666666666667, 0.822440040000000 ] mass: 87.620000 reduced_to: 19 - symbol: Sr # 24 coordinates: [ 0.965513670000000, 0.916666666666667, 0.822440040000000 ] mass: 87.620000 reduced_to: 19 - symbol: Zr # 25 coordinates: [ 0.084803895000000, 0.250000000000000, 0.441104720000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 26 coordinates: [ 0.584803895000000, 0.250000000000000, 0.441104720000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 27 coordinates: [ 0.084803895000000, 0.583333333333333, 0.441104720000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 28 coordinates: [ 0.584803895000000, 0.583333333333333, 0.441104720000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 29 coordinates: [ 0.084803895000000, 0.916666666666667, 0.441104720000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 30 coordinates: [ 0.584803895000000, 0.916666666666667, 0.441104720000000 ] mass: 91.224000 reduced_to: 25 - symbol: Zr # 31 coordinates: [ 0.334803895000000, 0.250000000000000, 0.058895280000000 ] mass: 91.224000 reduced_to: 31 - symbol: Zr # 32 coordinates: [ 0.834803895000000, 0.250000000000000, 0.058895280000000 ] mass: 91.224000 reduced_to: 31 - symbol: Zr # 33 coordinates: [ 0.334803895000000, 0.583333333333333, 0.058895280000000 ] mass: 91.224000 reduced_to: 31 - symbol: Zr # 34 coordinates: [ 0.834803895000000, 0.583333333333333, 0.058895280000000 ] mass: 91.224000 reduced_to: 31 - symbol: Zr # 35 coordinates: [ 0.334803895000000, 0.916666666666667, 0.058895280000000 ] mass: 91.224000 reduced_to: 31 - symbol: Zr # 36 coordinates: [ 0.834803895000000, 0.916666666666667, 0.058895280000000 ] mass: 91.224000 reduced_to: 31 - symbol: Zr # 37 coordinates: [ 0.165196105000000, 0.083333333333333, 0.941104720000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 38 coordinates: [ 0.665196105000000, 0.083333333333333, 0.941104720000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 39 coordinates: [ 0.165196105000000, 0.416666666666667, 0.941104720000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 40 coordinates: [ 0.665196105000000, 0.416666666666667, 0.941104720000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 41 coordinates: [ 0.165196105000000, 0.750000000000000, 0.941104720000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 42 coordinates: [ 0.665196105000000, 0.750000000000000, 0.941104720000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 43 coordinates: [ 0.415196105000000, 0.083333333333333, 0.558895280000000 ] mass: 91.224000 reduced_to: 43 - symbol: Zr # 44 coordinates: [ 0.915196105000000, 0.083333333333333, 0.558895280000000 ] mass: 91.224000 reduced_to: 43 - symbol: Zr # 45 coordinates: [ 0.415196105000000, 0.416666666666667, 0.558895280000000 ] mass: 91.224000 reduced_to: 43 - symbol: Zr # 46 coordinates: [ 0.915196105000000, 0.416666666666667, 0.558895280000000 ] mass: 91.224000 reduced_to: 43 - symbol: Zr # 47 coordinates: [ 0.415196105000000, 0.750000000000000, 0.558895280000000 ] mass: 91.224000 reduced_to: 43 - symbol: Zr # 48 coordinates: [ 0.915196105000000, 0.750000000000000, 0.558895280000000 ] mass: 91.224000 reduced_to: 43 - symbol: S # 49 coordinates: [ 0.080906140000000, 0.250000000000000, 0.010779650000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.580906140000000, 0.250000000000000, 0.010779650000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.080906140000000, 0.583333333333333, 0.010779650000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.580906140000000, 0.583333333333333, 0.010779650000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.080906140000000, 0.916666666666667, 0.010779650000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.580906140000000, 0.916666666666667, 0.010779650000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.352612715000000, 0.083333333333333, 0.718443460000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.852612715000000, 0.083333333333333, 0.718443460000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.352612715000000, 0.416666666666667, 0.718443460000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.852612715000000, 0.416666666666667, 0.718443460000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.352612715000000, 0.750000000000000, 0.718443460000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.852612715000000, 0.750000000000000, 0.718443460000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.488265260000000, 0.083333333333333, 0.391819180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.988265260000000, 0.083333333333333, 0.391819180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.488265260000000, 0.416666666666667, 0.391819180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.988265260000000, 0.416666666666667, 0.391819180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.488265260000000, 0.750000000000000, 0.391819180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 66 coordinates: [ 0.988265260000000, 0.750000000000000, 0.391819180000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 67 coordinates: [ 0.238265260000000, 0.083333333333333, 0.108180820000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.738265260000000, 0.083333333333333, 0.108180820000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.238265260000000, 0.416666666666667, 0.108180820000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.738265260000000, 0.416666666666667, 0.108180820000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 71 coordinates: [ 0.238265260000000, 0.750000000000000, 0.108180820000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 72 coordinates: [ 0.738265260000000, 0.750000000000000, 0.108180820000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 73 coordinates: [ 0.419093860000000, 0.083333333333333, 0.989220350000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.919093860000000, 0.083333333333333, 0.989220350000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.419093860000000, 0.416666666666667, 0.989220350000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.919093860000000, 0.416666666666667, 0.989220350000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.419093860000000, 0.750000000000000, 0.989220350000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 78 coordinates: [ 0.919093860000000, 0.750000000000000, 0.989220350000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 79 coordinates: [ 0.261734740000000, 0.250000000000000, 0.891819180000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.761734740000000, 0.250000000000000, 0.891819180000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.261734740000000, 0.583333333333333, 0.891819180000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 82 coordinates: [ 0.761734740000000, 0.583333333333333, 0.891819180000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 83 coordinates: [ 0.261734740000000, 0.916666666666667, 0.891819180000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 84 coordinates: [ 0.761734740000000, 0.916666666666667, 0.891819180000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 85 coordinates: [ 0.330906140000000, 0.250000000000000, 0.489220350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.830906140000000, 0.250000000000000, 0.489220350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.330906140000000, 0.583333333333333, 0.489220350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 88 coordinates: [ 0.830906140000000, 0.583333333333333, 0.489220350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 89 coordinates: [ 0.330906140000000, 0.916666666666667, 0.489220350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 90 coordinates: [ 0.830906140000000, 0.916666666666667, 0.489220350000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 91 coordinates: [ 0.102612715000000, 0.083333333333333, 0.781556540000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.602612715000000, 0.083333333333333, 0.781556540000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.102612715000000, 0.416666666666667, 0.781556540000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 94 coordinates: [ 0.602612715000000, 0.416666666666667, 0.781556540000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 95 coordinates: [ 0.102612715000000, 0.750000000000000, 0.781556540000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 96 coordinates: [ 0.602612715000000, 0.750000000000000, 0.781556540000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 97 coordinates: [ 0.397387285000000, 0.250000000000000, 0.218443460000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.897387285000000, 0.250000000000000, 0.218443460000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.397387285000000, 0.583333333333333, 0.218443460000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.897387285000000, 0.583333333333333, 0.218443460000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.397387285000000, 0.916666666666667, 0.218443460000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 102 coordinates: [ 0.897387285000000, 0.916666666666667, 0.218443460000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 103 coordinates: [ 0.147387285000000, 0.250000000000000, 0.281556540000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 104 coordinates: [ 0.647387285000000, 0.250000000000000, 0.281556540000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 105 coordinates: [ 0.147387285000000, 0.583333333333333, 0.281556540000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 106 coordinates: [ 0.647387285000000, 0.583333333333333, 0.281556540000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 107 coordinates: [ 0.147387285000000, 0.916666666666667, 0.281556540000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 108 coordinates: [ 0.647387285000000, 0.916666666666667, 0.281556540000000 ] mass: 32.065000 reduced_to: 103 - symbol: S # 109 coordinates: [ 0.169093860000000, 0.083333333333333, 0.510779650000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.669093860000000, 0.083333333333333, 0.510779650000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.169093860000000, 0.416666666666667, 0.510779650000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.669093860000000, 0.416666666666667, 0.510779650000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 113 coordinates: [ 0.169093860000000, 0.750000000000000, 0.510779650000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 114 coordinates: [ 0.669093860000000, 0.750000000000000, 0.510779650000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 115 coordinates: [ 0.011734740000000, 0.250000000000000, 0.608180820000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 116 coordinates: [ 0.511734740000000, 0.250000000000000, 0.608180820000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 117 coordinates: [ 0.011734740000000, 0.583333333333333, 0.608180820000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 118 coordinates: [ 0.511734740000000, 0.583333333333333, 0.608180820000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 119 coordinates: [ 0.011734740000000, 0.916666666666667, 0.608180820000000 ] mass: 32.065000 reduced_to: 115 - symbol: S # 120 coordinates: [ 0.511734740000000, 0.916666666666667, 0.608180820000000 ] mass: 32.065000 reduced_to: 115displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0323224500000000, 0.0000000000000000, 0.0004879200000000 ] - [ 0.0002056500000000, 0.0000000000000000, 0.0020679500000000 ] - [ -0.0046628300000000, -0.0001444100000000, 0.0022819200000000 ] - [ -0.0000197300000000, 0.0000451400000000, 0.0021131900000000 ] - [ -0.0046628300000000, 0.0001444100000000, 0.0022819200000000 ] - [ -0.0000197300000000, -0.0000451400000000, 0.0021131900000000 ] - [ -0.0006308200000000, -0.0006250200000000, -0.0027769000000000 ] - [ 0.0015714100000000, 0.0000939500000000, -0.0017048000000000 ] - [ 0.0001112500000000, 0.0000000000000000, -0.0024696500000000 ] - [ 0.0015118600000000, 0.0000000000000000, -0.0018287400000000 ] - [ -0.0006308200000000, 0.0006250200000000, -0.0027769000000000 ] - [ 0.0015714100000000, -0.0000939500000000, -0.0017048000000000 ] - [ 0.0014297100000000, 0.0000000000000000, 0.0000990200000000 ] - [ 0.0014507300000000, 0.0000000000000000, -0.0033182400000000 ] - [ 0.0000818400000000, -0.0008385500000000, -0.0008726200000000 ] - [ 0.0000845900000000, 0.0006551800000000, -0.0022722800000000 ] - [ 0.0000818400000000, 0.0008385500000000, -0.0008726200000000 ] - [ 0.0000845900000000, -0.0006551800000000, -0.0022722800000000 ] - [ 0.0010346700000000, 0.0000419300000000, 0.0021197200000000 ] - [ 0.0010121900000000, -0.0000414200000000, 0.0017180400000000 ] - [ 0.0010597000000000, 0.0000000000000000, 0.0020454100000000 ] - [ 0.0009215800000000, 0.0000000000000000, 0.0017962500000000 ] - [ 0.0010346700000000, -0.0000419300000000, 0.0021197200000000 ] - [ 0.0010121900000000, 0.0000414200000000, 0.0017180400000000 ] - [ -0.0000545300000000, -0.0032687400000000, -0.0056584100000000 ] - [ -0.0027675100000000, 0.0029154500000000, 0.0007008100000000 ] - [ -0.0051970900000000, 0.0000000000000000, -0.0008354800000000 ] - [ -0.0045180000000000, 0.0000000000000000, -0.0002867500000000 ] - [ -0.0000545300000000, 0.0032687400000000, -0.0056584100000000 ] - [ -0.0027675100000000, -0.0029154500000000, 0.0007008100000000 ] - [ -0.0094681600000000, -0.0005981200000000, -0.0047280600000000 ] - [ -0.0043689600000000, -0.0000229100000000, 0.0009427800000000 ] - [ -0.0065302000000000, 0.0000000000000000, 0.0002454900000000 ] - [ -0.0044441200000000, 0.0000000000000000, 0.0008158700000000 ] - [ -0.0094681600000000, 0.0005981200000000, -0.0047280600000000 ] - [ -0.0043689600000000, 0.0000229100000000, 0.0009427800000000 ] - [ 0.0044891500000000, 0.0000000000000000, 0.0000490800000000 ] - [ 0.0058780700000000, 0.0000000000000000, -0.0003551900000000 ] - [ 0.0042690100000000, -0.0001565600000000, -0.0004917700000000 ] - [ 0.0058420200000000, 0.0000711200000000, -0.0003208300000000 ] - [ 0.0042690100000000, 0.0001565600000000, -0.0004917700000000 ] - [ 0.0058420200000000, -0.0000711200000000, -0.0003208300000000 ] - [ 0.0058098700000000, 0.0000000000000000, 0.0064780200000000 ] - [ 0.0068366000000000, 0.0000000000000000, -0.0004157000000000 ] - [ 0.0051741700000000, 0.0013317400000000, 0.0011766400000000 ] - [ 0.0062678800000000, -0.0004427100000000, -0.0001407400000000 ] - [ 0.0051741700000000, -0.0013317400000000, 0.0011766400000000 ] - [ 0.0062678800000000, 0.0004427100000000, -0.0001407400000000 ] - [ -0.0094018100000000, 0.0001607000000000, 0.0006652900000000 ] - [ -0.0101675100000000, -0.0000912200000000, 0.0016575800000000 ] - [ -0.0094419000000000, 0.0000000000000000, 0.0010637000000000 ] - [ -0.0100726200000000, 0.0000000000000000, 0.0014839100000000 ] - [ -0.0094018100000000, -0.0001607000000000, 0.0006652900000000 ] - [ -0.0101675100000000, 0.0000912200000000, 0.0016575800000000 ] - [ 0.0020619500000000, 0.0000000000000000, -0.0003115100000000 ] - [ 0.0005454500000000, 0.0000000000000000, 0.0009869000000000 ] - [ 0.0017271100000000, -0.0001800300000000, 0.0000772200000000 ] - [ 0.0006736600000000, 0.0000833500000000, 0.0009034300000000 ] - [ 0.0017271100000000, 0.0001800300000000, 0.0000772200000000 ] - [ 0.0006736600000000, -0.0000833500000000, 0.0009034300000000 ] - [ 0.0063393700000000, 0.0000000000000000, -0.0022991800000000 ] - [ 0.0077011000000000, 0.0000000000000000, 0.0004923800000000 ] - [ 0.0087610700000000, -0.0005075500000000, -0.0005585300000000 ] - [ 0.0082329500000000, 0.0008266700000000, 0.0003033800000000 ] - [ 0.0087610700000000, 0.0005075500000000, -0.0005585300000000 ] - [ 0.0082329500000000, -0.0008266700000000, 0.0003033800000000 ] - [ 0.0119361700000000, 0.0000000000000000, 0.0029375800000000 ] - [ 0.0085340700000000, 0.0000000000000000, 0.0001776500000000 ] - [ 0.0099838500000000, -0.0002367500000000, 0.0001385900000000 ] - [ 0.0085597300000000, 0.0000096600000000, 0.0001830500000000 ] - [ 0.0099838500000000, 0.0002367500000000, 0.0001385900000000 ] - [ 0.0085597300000000, -0.0000096600000000, 0.0001830500000000 ] - [ 0.0100977900000000, 0.0000000000000000, -0.0007082000000000 ] - [ 0.0094980800000000, 0.0000000000000000, -0.0013253400000000 ] - [ 0.0099208500000000, -0.0006186400000000, -0.0009751900000000 ] - [ 0.0095454900000000, 0.0000483600000000, -0.0013260700000000 ] - [ 0.0099208500000000, 0.0006186400000000, -0.0009751900000000 ] - [ 0.0095454900000000, -0.0000483600000000, -0.0013260700000000 ] - [ -0.0080793500000000, 0.0001867200000000, 0.0002432800000000 ] - [ -0.0094373900000000, 0.0000003200000000, -0.0002564800000000 ] - [ -0.0084329300000000, 0.0000000000000000, -0.0001769700000000 ] - [ -0.0094025600000000, 0.0000000000000000, -0.0002319700000000 ] - [ -0.0080793500000000, -0.0001867200000000, 0.0002432800000000 ] - [ -0.0094373900000000, -0.0000003200000000, -0.0002564800000000 ] - [ -0.0085215000000000, 0.0004205300000000, -0.0003118900000000 ] - [ -0.0104478500000000, 0.0000959700000000, -0.0013994200000000 ] - [ -0.0090642000000000, 0.0000000000000000, -0.0010270800000000 ] - [ -0.0104675000000000, 0.0000000000000000, -0.0013513100000000 ] - [ -0.0085215000000000, -0.0004205300000000, -0.0003118900000000 ] - [ -0.0104478500000000, -0.0000959700000000, -0.0013994200000000 ] - [ 0.0018039400000000, 0.0000000000000000, -0.0000157800000000 ] - [ 0.0009347700000000, 0.0000000000000000, -0.0006699500000000 ] - [ 0.0015877500000000, 0.0000460800000000, -0.0002080000000000 ] - [ 0.0008967300000000, -0.0000406000000000, -0.0006739800000000 ] - [ 0.0015877500000000, -0.0000460800000000, -0.0002080000000000 ] - [ 0.0008967300000000, 0.0000406000000000, -0.0006739800000000 ] - [ 0.0049117800000000, 0.0040309500000000, 0.0002277000000000 ] - [ -0.0021588000000000, 0.0000942000000000, 0.0001825600000000 ] - [ -0.0006031000000000, 0.0000000000000000, 0.0006972500000000 ] - [ -0.0019522900000000, 0.0000000000000000, 0.0002421800000000 ] - [ 0.0049117800000000, -0.0040309500000000, 0.0002277000000000 ] - [ -0.0021588000000000, -0.0000942000000000, 0.0001825600000000 ] - [ 0.0039023500000000, -0.0043141300000000, 0.0021283200000000 ] - [ -0.0021530800000000, -0.0002575600000000, -0.0003388000000000 ] - [ -0.0008194200000000, 0.0000000000000000, -0.0004418800000000 ] - [ -0.0017736300000000, 0.0000000000000000, -0.0004403200000000 ] - [ 0.0039023500000000, 0.0043141300000000, 0.0021283200000000 ] - [ -0.0021530800000000, 0.0002575600000000, -0.0003388000000000 ] - [ 0.0112773100000000, 0.0000000000000000, 0.0025977500000000 ] - [ 0.0082941300000000, 0.0000000000000000, 0.0002813500000000 ] - [ 0.0105747400000000, 0.0009317000000000, 0.0020456500000000 ] - [ 0.0089380500000000, -0.0004655500000000, 0.0006970000000000 ] - [ 0.0105747400000000, -0.0009317000000000, 0.0020456500000000 ] - [ 0.0089380500000000, 0.0004655500000000, 0.0006970000000000 ] - [ -0.0101947500000000, 0.0003524200000000, 0.0011286800000000 ] - [ -0.0088139600000000, -0.0004449100000000, -0.0001450500000000 ] - [ -0.0092945900000000, 0.0000000000000000, 0.0005242300000000 ] - [ -0.0088024200000000, 0.0000000000000000, -0.0000106100000000 ] - [ -0.0101947500000000, -0.0003524200000000, 0.0011286800000000 ] - [ -0.0088139600000000, 0.0004449100000000, -0.0001450500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0309114900000000, 0.0000000000000000, 0.0037504300000000 ] - [ -0.0019904300000000, 0.0000000000000000, 0.0019762300000000 ] - [ 0.0028842100000000, 0.0001113300000000, 0.0017675500000000 ] - [ -0.0017679500000000, -0.0000420800000000, 0.0019295100000000 ] - [ 0.0028842100000000, -0.0001113300000000, 0.0017675500000000 ] - [ -0.0017679500000000, 0.0000420800000000, 0.0019295100000000 ] - [ 0.0024238700000000, 0.0006241700000000, -0.0012674900000000 ] - [ 0.0002138600000000, -0.0000949200000000, -0.0023373300000000 ] - [ 0.0016770600000000, 0.0000000000000000, -0.0015750100000000 ] - [ 0.0002716700000000, 0.0000000000000000, -0.0022153800000000 ] - [ 0.0024238700000000, -0.0006241700000000, -0.0012674900000000 ] - [ 0.0002138600000000, 0.0000949200000000, -0.0023373300000000 ] - [ -0.0032406200000000, 0.0000000000000000, -0.0041616300000000 ] - [ -0.0032196400000000, 0.0000000000000000, -0.0007429600000000 ] - [ -0.0018755400000000, 0.0008454200000000, -0.0031718700000000 ] - [ -0.0018728200000000, -0.0006522400000000, -0.0017745400000000 ] - [ -0.0018755400000000, -0.0008454200000000, -0.0031718700000000 ] - [ -0.0018728200000000, 0.0006522400000000, -0.0017745400000000 ] - [ 0.0007516200000000, -0.0000436100000000, 0.0019233700000000 ] - [ 0.0007771400000000, 0.0000400000000000, 0.0023255500000000 ] - [ 0.0007236500000000, 0.0000000000000000, 0.0019991300000000 ] - [ 0.0008642600000000, 0.0000000000000000, 0.0022493200000000 ] - [ 0.0007516200000000, 0.0000436100000000, 0.0019233700000000 ] - [ 0.0007771400000000, -0.0000400000000000, 0.0023255500000000 ] - [ -0.0102494300000000, 0.0033004700000000, 0.0048903200000000 ] - [ -0.0074675500000000, -0.0028881500000000, -0.0014966300000000 ] - [ -0.0050570300000000, 0.0000000000000000, 0.0000238400000000 ] - [ -0.0057374200000000, 0.0000000000000000, -0.0005236900000000 ] - [ -0.0102494300000000, -0.0033004700000000, 0.0048903200000000 ] - [ -0.0074675500000000, 0.0028881500000000, -0.0014966300000000 ] - [ -0.0007875200000000, 0.0005897500000000, 0.0055419900000000 ] - [ -0.0058810600000000, 0.0000232600000000, -0.0001351100000000 ] - [ -0.0037141700000000, 0.0000000000000000, 0.0005636200000000 ] - [ -0.0058064200000000, 0.0000000000000000, -0.0000033000000000 ] - [ -0.0007875200000000, -0.0005897500000000, 0.0055419900000000 ] - [ -0.0058810600000000, -0.0000232600000000, -0.0001351100000000 ] - [ 0.0057696100000000, 0.0000000000000000, -0.0008547500000000 ] - [ 0.0043706800000000, 0.0000000000000000, -0.0004583300000000 ] - [ 0.0059812600000000, 0.0001569900000000, -0.0003195300000000 ] - [ 0.0044054500000000, -0.0000707200000000, -0.0004882700000000 ] - [ 0.0059812600000000, -0.0001569900000000, -0.0003195300000000 ] - [ 0.0044054500000000, 0.0000707200000000, -0.0004882700000000 ] - [ 0.0043999000000000, 0.0000000000000000, -0.0056252700000000 ] - [ 0.0034126900000000, 0.0000000000000000, 0.0012303300000000 ] - [ 0.0050595000000000, -0.0013449600000000, -0.0003673800000000 ] - [ 0.0039814400000000, 0.0004436100000000, 0.0009485500000000 ] - [ 0.0050595000000000, 0.0013449600000000, -0.0003673800000000 ] - [ 0.0039814400000000, -0.0004436100000000, 0.0009485500000000 ] - [ -0.0101032900000000, -0.0001738100000000, 0.0019111200000000 ] - [ -0.0093351700000000, 0.0000769300000000, 0.0009138500000000 ] - [ -0.0100717300000000, 0.0000000000000000, 0.0015089300000000 ] - [ -0.0094398200000000, 0.0000000000000000, 0.0010872900000000 ] - [ -0.0101032900000000, 0.0001738100000000, 0.0019111200000000 ] - [ -0.0093351700000000, -0.0000769300000000, 0.0009138500000000 ] - [ 0.0004584600000000, 0.0000000000000000, 0.0013457900000000 ] - [ 0.0019733200000000, 0.0000000000000000, 0.0000442600000000 ] - [ 0.0007916800000000, 0.0001819100000000, 0.0009572000000000 ] - [ 0.0018468200000000, -0.0000826800000000, 0.0001278400000000 ] - [ 0.0007916800000000, -0.0001819100000000, 0.0009572000000000 ] - [ 0.0018468200000000, 0.0000826800000000, 0.0001278400000000 ] - [ 0.0116291600000000, 0.0000000000000000, 0.0018515800000000 ] - [ 0.0102382500000000, 0.0000000000000000, -0.0009329200000000 ] - [ 0.0091957300000000, 0.0005159300000000, 0.0001173200000000 ] - [ 0.0097202800000000, -0.0008146600000000, -0.0007411400000000 ] - [ 0.0091957300000000, -0.0005159300000000, 0.0001173200000000 ] - [ 0.0097202800000000, 0.0008146600000000, -0.0007411400000000 ] - [ 0.0060148000000000, 0.0000000000000000, -0.0025075200000000 ] - [ 0.0094084300000000, 0.0000000000000000, 0.0002596000000000 ] - [ 0.0079678100000000, 0.0002468600000000, 0.0003032500000000 ] - [ 0.0093941500000000, 0.0000018200000000, 0.0002554300000000 ] - [ 0.0079678100000000, -0.0002468600000000, 0.0003032500000000 ] - [ 0.0093941500000000, -0.0000018200000000, 0.0002554300000000 ] - [ 0.0094155000000000, 0.0000000000000000, -0.0018602900000000 ] - [ 0.0100161100000000, 0.0000000000000000, -0.0012468000000000 ] - [ 0.0095820700000000, 0.0006366500000000, -0.0015974800000000 ] - [ 0.0099584400000000, -0.0000346000000000, -0.0012454900000000 ] - [ 0.0095820700000000, -0.0006366500000000, -0.0015974800000000 ] - [ 0.0099584400000000, 0.0000346000000000, -0.0012454900000000 ] - [ -0.0098739100000000, -0.0001969000000000, -0.0006792700000000 ] - [ -0.0085149400000000, -0.0000121700000000, -0.0001812600000000 ] - [ -0.0095111100000000, 0.0000000000000000, -0.0002578200000000 ] - [ -0.0085386700000000, 0.0000000000000000, -0.0002042400000000 ] - [ -0.0098739100000000, 0.0001969000000000, -0.0006792700000000 ] - [ -0.0085149400000000, 0.0000121700000000, -0.0001812600000000 ] - [ -0.0109701600000000, -0.0004227600000000, -0.0022341400000000 ] - [ -0.0090554600000000, -0.0001100400000000, -0.0011725000000000 ] - [ -0.0104513200000000, 0.0000000000000000, -0.0015465100000000 ] - [ -0.0090461900000000, 0.0000000000000000, -0.0012208200000000 ] - [ -0.0109701600000000, 0.0004227600000000, -0.0022341400000000 ] - [ -0.0090554600000000, 0.0001100400000000, -0.0011725000000000 ] - [ 0.0007089800000000, 0.0000000000000000, -0.0010220700000000 ] - [ 0.0015846300000000, 0.0000000000000000, -0.0003626500000000 ] - [ 0.0009312400000000, -0.0000453500000000, -0.0008239100000000 ] - [ 0.0016242700000000, 0.0000412900000000, -0.0003577300000000 ] - [ 0.0009312400000000, 0.0000453500000000, -0.0008239100000000 ] - [ 0.0016242700000000, -0.0000412900000000, -0.0003577300000000 ] - [ -0.0072911200000000, -0.0038819700000000, 0.0006781200000000 ] - [ -0.0003592900000000, -0.0000958400000000, 0.0008500300000000 ] - [ -0.0019161500000000, 0.0000000000000000, 0.0003365300000000 ] - [ -0.0005655900000000, 0.0000000000000000, 0.0007915600000000 ] - [ -0.0072911200000000, 0.0038819700000000, 0.0006781200000000 ] - [ -0.0003592900000000, 0.0000958400000000, 0.0008500300000000 ] - [ -0.0066775700000000, 0.0045307700000000, -0.0032250300000000 ] - [ -0.0003684400000000, 0.0002543300000000, -0.0006914400000000 ] - [ -0.0016982300000000, 0.0000000000000000, -0.0005918600000000 ] - [ -0.0007420500000000, 0.0000000000000000, -0.0005913500000000 ] - [ -0.0066775700000000, -0.0045307700000000, -0.0032250300000000 ] - [ -0.0003684400000000, -0.0002543300000000, -0.0006914400000000 ] - [ 0.0081561700000000, 0.0000000000000000, 0.0000201600000000 ] - [ 0.0112123600000000, 0.0000000000000000, 0.0022848700000000 ] - [ 0.0089273700000000, -0.0009212600000000, 0.0005231300000000 ] - [ 0.0105652000000000, 0.0004749100000000, 0.0018714000000000 ] - [ 0.0089273700000000, 0.0009212600000000, 0.0005231300000000 ] - [ 0.0105652000000000, -0.0004749100000000, 0.0018714000000000 ] - [ -0.0077531700000000, -0.0003663500000000, -0.0006946100000000 ] - [ -0.0091263600000000, 0.0004304800000000, 0.0005787600000000 ] - [ -0.0086465100000000, 0.0000000000000000, -0.0000880900000000 ] - [ -0.0091294500000000, 0.0000000000000000, 0.0004454700000000 ] - [ -0.0077531700000000, 0.0003663500000000, -0.0006946100000000 ] - [ -0.0091263600000000, -0.0004304800000000, 0.0005787600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009051200000000, -0.0546659400000000, 0.0020283700000000 ] - [ -0.0008929800000000, -0.0000975600000000, 0.0020228500000000 ] - [ -0.0007638500000000, 0.0109379700000000, 0.0021907600000000 ] - [ -0.0009367100000000, 0.0000558600000000, 0.0020253000000000 ] - [ -0.0010216400000000, 0.0107792100000000, 0.0018539500000000 ] - [ -0.0008513400000000, 0.0000535600000000, 0.0020181600000000 ] - [ 0.0002681000000000, -0.0002084000000000, -0.0015673500000000 ] - [ 0.0009896200000000, -0.0000229600000000, -0.0019922000000000 ] - [ 0.0008925300000000, 0.0004438500000000, -0.0020217300000000 ] - [ 0.0008929200000000, 0.0000276100000000, -0.0020227800000000 ] - [ 0.0015153800000000, -0.0002036700000000, -0.0024763500000000 ] - [ 0.0007986400000000, -0.0000207900000000, -0.0020523400000000 ] - [ -0.0008913300000000, -0.0017429000000000, -0.0020238600000000 ] - [ -0.0008926400000000, -0.0017429100000000, -0.0020206900000000 ] - [ -0.0015487500000000, 0.0008435200000000, -0.0025991300000000 ] - [ -0.0000495500000000, 0.0008435700000000, -0.0021250500000000 ] - [ -0.0002429200000000, 0.0008408600000000, -0.0014438200000000 ] - [ -0.0017352000000000, 0.0008407200000000, -0.0019221700000000 ] - [ 0.0009380400000000, -0.0001572300000000, 0.0020746700000000 ] - [ 0.0008549300000000, -0.0000441000000000, 0.0020321200000000 ] - [ 0.0008926600000000, 0.0003315000000000, 0.0020229400000000 ] - [ 0.0008927000000000, 0.0000866300000000, 0.0020225600000000 ] - [ 0.0008504000000000, -0.0001560900000000, 0.0019700100000000 ] - [ 0.0009346500000000, -0.0000427400000000, 0.0020110500000000 ] - [ -0.0081623100000000, -0.0009615900000000, 0.0053100500000000 ] - [ -0.0046919500000000, -0.0005054200000000, -0.0004075800000000 ] - [ -0.0051314500000000, 0.0015289300000000, -0.0004039900000000 ] - [ -0.0051238000000000, 0.0009072500000000, -0.0004049700000000 ] - [ -0.0020992100000000, -0.0009535600000000, -0.0061058400000000 ] - [ -0.0055600000000000, -0.0004928600000000, -0.0004050100000000 ] - [ -0.0072675000000000, -0.0009564200000000, -0.0056149500000000 ] - [ -0.0052171500000000, -0.0000550300000000, 0.0002310300000000 ] - [ -0.0051229900000000, 0.0017087700000000, 0.0004007900000000 ] - [ -0.0051250800000000, 0.0001026700000000, 0.0004065700000000 ] - [ -0.0029881300000000, -0.0009445600000000, 0.0064040800000000 ] - [ -0.0050322000000000, -0.0000554600000000, 0.0005779400000000 ] - [ 0.0051286700000000, -0.0004146900000000, -0.0003998500000000 ] - [ 0.0051256700000000, -0.0003153400000000, -0.0004058700000000 ] - [ 0.0048201300000000, 0.0003917100000000, -0.0008661100000000 ] - [ 0.0051976000000000, 0.0001703600000000, -0.0004286600000000 ] - [ 0.0054279800000000, 0.0003939700000000, 0.0000538500000000 ] - [ 0.0050523000000000, 0.0001696400000000, -0.0003790800000000 ] - [ 0.0051254100000000, -0.0071258900000000, 0.0003932800000000 ] - [ 0.0051252400000000, -0.0003816900000000, 0.0004075400000000 ] - [ 0.0071353000000000, 0.0034224400000000, 0.0016907800000000 ] - [ 0.0048500700000000, 0.0001659000000000, 0.0006376900000000 ] - [ 0.0031193900000000, 0.0034178100000000, -0.0008700600000000 ] - [ 0.0053988800000000, 0.0001666600000000, 0.0001690900000000 ] - [ -0.0098486000000000, 0.0002016800000000, 0.0015740400000000 ] - [ -0.0099161200000000, 0.0001003700000000, 0.0014702700000000 ] - [ -0.0097566700000000, -0.0004442300000000, 0.0012867000000000 ] - [ -0.0097569600000000, -0.0002184100000000, 0.0012861700000000 ] - [ -0.0096564000000000, 0.0002127400000000, 0.0010005600000000 ] - [ -0.0095883400000000, 0.0001139900000000, 0.0011023800000000 ] - [ 0.0012583400000000, 0.0007870200000000, 0.0005151400000000 ] - [ 0.0012592800000000, 0.0001355500000000, 0.0005166600000000 ] - [ 0.0012230800000000, -0.0003807100000000, -0.0000488800000000 ] - [ 0.0013223400000000, -0.0000429200000000, 0.0004585000000000 ] - [ 0.0012960300000000, -0.0003822800000000, 0.0010809800000000 ] - [ 0.0011969500000000, -0.0000440300000000, 0.0005747900000000 ] - [ 0.0089776700000000, 0.0007057700000000, -0.0002142600000000 ] - [ 0.0089721000000000, 0.0012618600000000, -0.0002215300000000 ] - [ 0.0084110600000000, -0.0002780700000000, -0.0003662800000000 ] - [ 0.0092712100000000, -0.0005166600000000, -0.0005432600000000 ] - [ 0.0095380500000000, -0.0002906900000000, -0.0000741400000000 ] - [ 0.0086814100000000, -0.0005331600000000, 0.0001061300000000 ] - [ 0.0089790800000000, 0.0022134000000000, 0.0002276500000000 ] - [ 0.0089705800000000, 0.0000734800000000, 0.0002184400000000 ] - [ 0.0090640900000000, -0.0005357000000000, 0.0008899400000000 ] - [ 0.0089545500000000, -0.0000282300000000, 0.0002436600000000 ] - [ 0.0088888400000000, -0.0005480800000000, -0.0004457700000000 ] - [ 0.0089982700000000, -0.0000397100000000, 0.0001947900000000 ] - [ 0.0097583600000000, 0.0015727400000000, -0.0012843400000000 ] - [ 0.0097573500000000, 0.0000634600000000, -0.0012864600000000 ] - [ 0.0097230500000000, -0.0007031300000000, -0.0008909200000000 ] - [ 0.0097831300000000, -0.0000177900000000, -0.0012499000000000 ] - [ 0.0097812500000000, -0.0007225700000000, -0.0016817300000000 ] - [ 0.0097212000000000, -0.0000317000000000, -0.0013227700000000 ] - [ -0.0085581800000000, 0.0002421800000000, 0.0001546900000000 ] - [ -0.0089798800000000, 0.0000244800000000, -0.0001907100000000 ] - [ -0.0089712000000000, -0.0004142400000000, -0.0002177700000000 ] - [ -0.0089710000000000, -0.0000658100000000, -0.0002184900000000 ] - [ -0.0093928900000000, 0.0002496800000000, -0.0005910200000000 ] - [ -0.0089730500000000, 0.0000364000000000, -0.0002479100000000 ] - [ -0.0105088300000000, 0.0052916100000000, 0.0005618200000000 ] - [ -0.0097773800000000, 0.0000828800000000, -0.0012698900000000 ] - [ -0.0097610900000000, -0.0015089600000000, -0.0012913300000000 ] - [ -0.0097572300000000, -0.0001647100000000, -0.0012861600000000 ] - [ -0.0089392000000000, 0.0051831000000000, -0.0029824300000000 ] - [ -0.0097262500000000, 0.0000963900000000, -0.0013029300000000 ] - [ 0.0012588200000000, 0.0002155100000000, -0.0005193900000000 ] - [ 0.0012584000000000, 0.0001344500000000, -0.0005172300000000 ] - [ 0.0013853400000000, -0.0001170400000000, -0.0004583700000000 ] - [ 0.0012532800000000, -0.0000563300000000, -0.0005042600000000 ] - [ 0.0011342900000000, -0.0001183600000000, -0.0005740400000000 ] - [ 0.0012656200000000, -0.0000568400000000, -0.0005290000000000 ] - [ 0.0024049500000000, 0.0056599300000000, 0.0005489200000000 ] - [ -0.0010262800000000, 0.0000836100000000, 0.0005970100000000 ] - [ -0.0012633000000000, -0.0010143700000000, 0.0005222100000000 ] - [ -0.0012589200000000, -0.0001806200000000, 0.0005170100000000 ] - [ -0.0047662700000000, 0.0055295600000000, 0.0003695800000000 ] - [ -0.0014925600000000, 0.0000848200000000, 0.0004358400000000 ] - [ -0.0037514300000000, 0.0057946600000000, -0.0034494600000000 ] - [ -0.0013936200000000, 0.0001155300000000, -0.0006172800000000 ] - [ -0.0012515000000000, -0.0010363200000000, -0.0005167300000000 ] - [ -0.0012588900000000, -0.0002367300000000, -0.0005165700000000 ] - [ 0.0010325200000000, 0.0056650600000000, 0.0023697300000000 ] - [ -0.0011260300000000, 0.0001161400000000, -0.0004167000000000 ] - [ 0.0097539600000000, 0.0034908900000000, 0.0012857800000000 ] - [ 0.0097590200000000, 0.0002490000000000, 0.0012884100000000 ] - [ 0.0099912500000000, -0.0006996400000000, 0.0009323400000000 ] - [ 0.0097406400000000, -0.0000611000000000, 0.0013014100000000 ] - [ 0.0095153900000000, -0.0007143300000000, 0.0016381900000000 ] - [ 0.0097635900000000, -0.0000758800000000, 0.0012716000000000 ] - [ -0.0087564500000000, 0.0002377800000000, -0.0002394900000000 ] - [ -0.0096176500000000, 0.0004595900000000, 0.0001031400000000 ] - [ -0.0089693700000000, -0.0002731300000000, 0.0002184200000000 ] - [ -0.0089691200000000, -0.0010170900000000, 0.0002183400000000 ] - [ -0.0091960900000000, 0.0002483700000000, 0.0006759600000000 ] - [ -0.0083409100000000, 0.0004727700000000, 0.0003341600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0025823500000000, 0.0000000000000000, -0.0363279100000000 ] - [ -0.0008460300000000, 0.0000000000000000, 0.0017972300000000 ] - [ -0.0006400000000000, -0.0001837900000000, -0.0010673000000000 ] - [ -0.0008010500000000, -0.0000017300000000, 0.0018343200000000 ] - [ -0.0006400000000000, 0.0001837900000000, -0.0010673000000000 ] - [ -0.0008010500000000, 0.0000017300000000, 0.0018343200000000 ] - [ 0.0001366600000000, 0.0004522400000000, -0.0001910200000000 ] - [ 0.0012116300000000, 0.0000280600000000, -0.0016781500000000 ] - [ 0.0004444700000000, 0.0000000000000000, -0.0014103500000000 ] - [ 0.0010866600000000, 0.0000000000000000, -0.0017663900000000 ] - [ 0.0001366600000000, -0.0004522400000000, -0.0001910200000000 ] - [ 0.0012116300000000, -0.0000280600000000, -0.0016781500000000 ] - [ 0.0003940700000000, 0.0000000000000000, -0.0024303300000000 ] - [ -0.0030220200000000, 0.0000000000000000, -0.0024363800000000 ] - [ -0.0006435800000000, -0.0001009100000000, -0.0022477900000000 ] - [ -0.0020440400000000, -0.0005756700000000, -0.0022543100000000 ] - [ -0.0006435800000000, 0.0001009100000000, -0.0022477900000000 ] - [ -0.0020440400000000, 0.0005756700000000, -0.0022543100000000 ] - [ 0.0007955500000000, -0.0000535500000000, 0.0032239500000000 ] - [ 0.0011970800000000, -0.0000131100000000, 0.0023493100000000 ] - [ 0.0008689900000000, 0.0000000000000000, 0.0029695000000000 ] - [ 0.0011190200000000, 0.0000000000000000, 0.0022361400000000 ] - [ 0.0007955500000000, 0.0000535500000000, 0.0032239500000000 ] - [ 0.0011970800000000, 0.0000131100000000, 0.0023493100000000 ] - [ -0.0075468600000000, 0.0032553300000000, -0.0039077000000000 ] - [ -0.0041662200000000, 0.0007992600000000, -0.0013175300000000 ] - [ -0.0056812600000000, 0.0000000000000000, -0.0010997000000000 ] - [ -0.0047486900000000, 0.0000000000000000, -0.0014617700000000 ] - [ -0.0075468600000000, -0.0032553300000000, -0.0039077000000000 ] - [ -0.0041662200000000, -0.0007992600000000, -0.0013175300000000 ] - [ -0.0069723000000000, -0.0043912600000000, 0.0057089100000000 ] - [ -0.0049540800000000, 0.0000091300000000, 0.0002023600000000 ] - [ -0.0050899000000000, 0.0000000000000000, 0.0005082400000000 ] - [ -0.0049352200000000, 0.0000000000000000, 0.0001566700000000 ] - [ -0.0069723000000000, 0.0043912600000000, 0.0057089100000000 ] - [ -0.0049540800000000, -0.0000091300000000, 0.0002023600000000 ] - [ 0.0078573100000000, 0.0000000000000000, 0.0044825400000000 ] - [ 0.0048228300000000, 0.0000000000000000, 0.0001542400000000 ] - [ 0.0056227200000000, -0.0007541200000000, 0.0003580300000000 ] - [ 0.0048652100000000, -0.0000883800000000, 0.0001424000000000 ] - [ 0.0056227200000000, 0.0007541200000000, 0.0003580300000000 ] - [ 0.0048652100000000, 0.0000883800000000, 0.0001424000000000 ] - [ 0.0124508300000000, 0.0000000000000000, 0.0073547800000000 ] - [ 0.0050362400000000, 0.0000000000000000, 0.0006068800000000 ] - [ 0.0074989600000000, 0.0033087700000000, 0.0018590500000000 ] - [ 0.0051673200000000, 0.0001414700000000, 0.0005516400000000 ] - [ 0.0074989600000000, -0.0033087700000000, 0.0018590500000000 ] - [ 0.0051673200000000, -0.0001414700000000, 0.0005516400000000 ] - [ -0.0103374200000000, 0.0006762300000000, 0.0010118400000000 ] - [ -0.0092939100000000, 0.0000774300000000, 0.0009317900000000 ] - [ -0.0100429000000000, 0.0000000000000000, 0.0012829600000000 ] - [ -0.0094068400000000, 0.0000000000000000, 0.0009930700000000 ] - [ -0.0103374200000000, -0.0006762300000000, 0.0010118400000000 ] - [ -0.0092939100000000, -0.0000774300000000, 0.0009317900000000 ] - [ 0.0012291900000000, 0.0000000000000000, -0.0012339900000000 ] - [ 0.0011539600000000, 0.0000000000000000, 0.0003092300000000 ] - [ 0.0014392400000000, -0.0002025900000000, -0.0007360400000000 ] - [ 0.0012196700000000, -0.0000000100000000, 0.0003328100000000 ] - [ 0.0014392400000000, 0.0002025900000000, -0.0007360400000000 ] - [ 0.0012196700000000, 0.0000000100000000, 0.0003328100000000 ] - [ 0.0073479700000000, 0.0000000000000000, 0.0005214400000000 ] - [ 0.0093345400000000, 0.0000000000000000, 0.0003270000000000 ] - [ 0.0085540700000000, -0.0001853900000000, 0.0006970500000000 ] - [ 0.0091473600000000, -0.0000237200000000, 0.0000697600000000 ] - [ 0.0085540700000000, 0.0001853900000000, 0.0006970500000000 ] - [ 0.0091473600000000, 0.0000237200000000, 0.0000697600000000 ] - [ 0.0117823900000000, 0.0000000000000000, 0.0058835200000000 ] - [ 0.0089299800000000, 0.0000000000000000, 0.0002802300000000 ] - [ 0.0086245000000000, 0.0006992800000000, 0.0000324900000000 ] - [ 0.0089170000000000, 0.0000148600000000, 0.0003014600000000 ] - [ 0.0086245000000000, -0.0006992800000000, 0.0000324900000000 ] - [ 0.0089170000000000, -0.0000148600000000, 0.0003014600000000 ] - [ 0.0108423500000000, 0.0000000000000000, -0.0025714900000000 ] - [ 0.0095656500000000, 0.0000000000000000, -0.0012364100000000 ] - [ 0.0102591300000000, 0.0008368900000000, -0.0020925700000000 ] - [ 0.0095189200000000, 0.0000383200000000, -0.0011978000000000 ] - [ 0.0102591300000000, -0.0008368900000000, -0.0020925700000000 ] - [ 0.0095189200000000, -0.0000383200000000, -0.0011978000000000 ] - [ -0.0094819200000000, 0.0007384300000000, -0.0016542300000000 ] - [ -0.0088834900000000, 0.0000006900000000, -0.0003477800000000 ] - [ -0.0090657900000000, 0.0000000000000000, -0.0006679300000000 ] - [ -0.0088864600000000, 0.0000000000000000, -0.0003309600000000 ] - [ -0.0094819200000000, -0.0007384300000000, -0.0016542300000000 ] - [ -0.0088834900000000, -0.0000006900000000, -0.0003477800000000 ] - [ -0.0097204200000000, 0.0025968300000000, 0.0027266400000000 ] - [ -0.0098362900000000, -0.0000263500000000, -0.0013050100000000 ] - [ -0.0094284700000000, 0.0000000000000000, -0.0009201900000000 ] - [ -0.0098551000000000, 0.0000000000000000, -0.0013019700000000 ] - [ -0.0097204200000000, -0.0025968300000000, 0.0027266400000000 ] - [ -0.0098362900000000, 0.0000263500000000, -0.0013050100000000 ] - [ 0.0008924900000000, 0.0000000000000000, -0.0026877400000000 ] - [ 0.0011872200000000, 0.0000000000000000, -0.0010645500000000 ] - [ 0.0010864900000000, 0.0000462100000000, -0.0012003900000000 ] - [ 0.0011574400000000, -0.0000396800000000, -0.0010246000000000 ] - [ 0.0010864900000000, -0.0000462100000000, -0.0012003900000000 ] - [ 0.0011574400000000, 0.0000396800000000, -0.0010246000000000 ] - [ -0.0031869600000000, -0.0023271200000000, 0.0030444400000000 ] - [ -0.0013644800000000, 0.0000113300000000, 0.0007294600000000 ] - [ -0.0012697200000000, 0.0000000000000000, 0.0009017800000000 ] - [ -0.0012812300000000, 0.0000000000000000, 0.0007115700000000 ] - [ -0.0031869600000000, 0.0023271200000000, 0.0030444400000000 ] - [ -0.0013644800000000, -0.0000113300000000, 0.0007294600000000 ] - [ 0.0002119400000000, -0.0018550200000000, 0.0034322300000000 ] - [ -0.0012533900000000, -0.0000552000000000, 0.0002556900000000 ] - [ -0.0014250900000000, 0.0000000000000000, 0.0000499000000000 ] - [ -0.0012887400000000, 0.0000000000000000, 0.0000944400000000 ] - [ 0.0002119400000000, 0.0018550200000000, 0.0034322300000000 ] - [ -0.0012533900000000, 0.0000552000000000, 0.0002556900000000 ] - [ 0.0102032000000000, 0.0000000000000000, 0.0047392100000000 ] - [ 0.0094290000000000, 0.0000000000000000, 0.0011925500000000 ] - [ 0.0102139100000000, -0.0003295700000000, 0.0016045400000000 ] - [ 0.0095123400000000, -0.0001515800000000, 0.0013891500000000 ] - [ 0.0102139100000000, 0.0003295700000000, 0.0016045400000000 ] - [ 0.0095123400000000, 0.0001515800000000, 0.0013891500000000 ] - [ -0.0086831000000000, -0.0002371800000000, 0.0000638500000000 ] - [ -0.0105648700000000, -0.0003850500000000, -0.0000690200000000 ] - [ -0.0089770100000000, 0.0000000000000000, 0.0000571800000000 ] - [ -0.0101110900000000, 0.0000000000000000, 0.0002138800000000 ] - [ -0.0086831000000000, 0.0002371800000000, 0.0000638500000000 ] - [ -0.0105648700000000, 0.0003850500000000, -0.0000690200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006818800000000, 0.0000000000000000, 0.0404232600000000 ] - [ -0.0009379000000000, 0.0000000000000000, 0.0022485500000000 ] - [ -0.0011546100000000, 0.0001507100000000, 0.0051058200000000 ] - [ -0.0009846800000000, 0.0000036800000000, 0.0022094500000000 ] - [ -0.0011546100000000, -0.0001507100000000, 0.0051058200000000 ] - [ -0.0009846800000000, -0.0000036800000000, 0.0022094500000000 ] - [ 0.0016461000000000, -0.0004545500000000, -0.0038527800000000 ] - [ 0.0005790700000000, -0.0000301300000000, -0.0023656300000000 ] - [ 0.0013391800000000, 0.0000000000000000, -0.0026353100000000 ] - [ 0.0007001700000000, 0.0000000000000000, -0.0022786000000000 ] - [ 0.0016461000000000, 0.0004545500000000, -0.0038527800000000 ] - [ 0.0005790700000000, 0.0000301300000000, -0.0023656300000000 ] - [ -0.0021807900000000, 0.0000000000000000, -0.0016039500000000 ] - [ 0.0012385200000000, 0.0000000000000000, -0.0016102000000000 ] - [ -0.0011410500000000, 0.0001001100000000, -0.0017879200000000 ] - [ 0.0002552900000000, 0.0005776200000000, -0.0017945200000000 ] - [ -0.0011410500000000, -0.0001001100000000, -0.0017879200000000 ] - [ 0.0002552900000000, -0.0005776200000000, -0.0017945200000000 ] - [ 0.0009916500000000, 0.0000529500000000, 0.0008214600000000 ] - [ 0.0005895700000000, 0.0000101300000000, 0.0016923300000000 ] - [ 0.0009151800000000, 0.0000000000000000, 0.0010767900000000 ] - [ 0.0006659100000000, 0.0000000000000000, 0.0018081900000000 ] - [ 0.0009916500000000, -0.0000529500000000, 0.0008214600000000 ] - [ 0.0005895700000000, -0.0000101300000000, 0.0016923300000000 ] - [ -0.0027083900000000, -0.0032373000000000, 0.0030554100000000 ] - [ -0.0060824100000000, -0.0008069300000000, 0.0005034000000000 ] - [ -0.0045741900000000, 0.0000000000000000, 0.0002822600000000 ] - [ -0.0054951000000000, 0.0000000000000000, 0.0006508600000000 ] - [ -0.0027083900000000, 0.0032373000000000, 0.0030554100000000 ] - [ -0.0060824100000000, 0.0008069300000000, 0.0005034000000000 ] - [ -0.0032324600000000, 0.0044489200000000, -0.0049511700000000 ] - [ -0.0052936200000000, -0.0000093000000000, 0.0006088100000000 ] - [ -0.0051575100000000, 0.0000000000000000, 0.0003042200000000 ] - [ -0.0053141000000000, 0.0000000000000000, 0.0006579800000000 ] - [ -0.0032324600000000, -0.0044489200000000, -0.0049511700000000 ] - [ -0.0052936200000000, 0.0000093000000000, 0.0006088100000000 ] - [ 0.0023807600000000, 0.0000000000000000, -0.0053250500000000 ] - [ 0.0054285900000000, 0.0000000000000000, -0.0009647000000000 ] - [ 0.0046262100000000, 0.0007592200000000, -0.0011666500000000 ] - [ 0.0053845200000000, 0.0000888800000000, -0.0009492600000000 ] - [ 0.0046262100000000, -0.0007592200000000, -0.0011666500000000 ] - [ 0.0053845200000000, -0.0000888800000000, -0.0009492600000000 ] - [ -0.0021014800000000, 0.0000000000000000, -0.0064503400000000 ] - [ 0.0052185300000000, 0.0000000000000000, 0.0002044400000000 ] - [ 0.0027531600000000, -0.0032975000000000, -0.0010364400000000 ] - [ 0.0050837000000000, -0.0001416900000000, 0.0002542100000000 ] - [ 0.0027531600000000, 0.0032975000000000, -0.0010364400000000 ] - [ 0.0050837000000000, 0.0001416900000000, 0.0002542100000000 ] - [ -0.0091611700000000, -0.0006960400000000, 0.0015656900000000 ] - [ -0.0102103700000000, -0.0000913800000000, 0.0016397300000000 ] - [ -0.0094698500000000, 0.0000000000000000, 0.0012878400000000 ] - [ -0.0101067700000000, 0.0000000000000000, 0.0015789100000000 ] - [ -0.0091611700000000, 0.0006960400000000, 0.0015656900000000 ] - [ -0.0102103700000000, 0.0000913800000000, 0.0016397300000000 ] - [ 0.0012852300000000, 0.0000000000000000, 0.0022652900000000 ] - [ 0.0013620600000000, 0.0000000000000000, 0.0007267100000000 ] - [ 0.0010801100000000, 0.0002043200000000, 0.0017708400000000 ] - [ 0.0012983800000000, 0.0000011000000000, 0.0007019900000000 ] - [ 0.0010801100000000, -0.0002043200000000, 0.0017708400000000 ] - [ 0.0012983800000000, -0.0000011000000000, 0.0007019900000000 ] - [ 0.0105897600000000, 0.0000000000000000, -0.0009494900000000 ] - [ 0.0086077100000000, 0.0000000000000000, -0.0007582200000000 ] - [ 0.0093913400000000, 0.0001935900000000, -0.0011367600000000 ] - [ 0.0088038200000000, 0.0000388900000000, -0.0005045300000000 ] - [ 0.0093913400000000, -0.0001935900000000, -0.0011367600000000 ] - [ 0.0088038200000000, -0.0000388900000000, -0.0005045300000000 ] - [ 0.0060200600000000, 0.0000000000000000, -0.0059295200000000 ] - [ 0.0090103500000000, 0.0000000000000000, 0.0001563900000000 ] - [ 0.0093271200000000, -0.0006898600000000, 0.0004046500000000 ] - [ 0.0090350800000000, -0.0000031600000000, 0.0001369100000000 ] - [ 0.0093271200000000, 0.0006898600000000, 0.0004046500000000 ] - [ 0.0090350800000000, 0.0000031600000000, 0.0001369100000000 ] - [ 0.0086686300000000, 0.0000000000000000, -0.0000025100000000 ] - [ 0.0099489900000000, 0.0000000000000000, -0.0013373400000000 ] - [ 0.0092448400000000, -0.0008233200000000, -0.0004780300000000 ] - [ 0.0099866900000000, -0.0000246900000000, -0.0013755800000000 ] - [ 0.0092448400000000, 0.0008233200000000, -0.0004780300000000 ] - [ 0.0099866900000000, 0.0000246900000000, -0.0013755800000000 ] - [ -0.0084685900000000, -0.0007545400000000, 0.0012233400000000 ] - [ -0.0090694700000000, -0.0000124900000000, -0.0000912000000000 ] - [ -0.0088755800000000, 0.0000000000000000, 0.0002296900000000 ] - [ -0.0090553600000000, 0.0000000000000000, -0.0001060200000000 ] - [ -0.0084685900000000, 0.0007545400000000, 0.0012233400000000 ] - [ -0.0090694700000000, 0.0000124900000000, -0.0000912000000000 ] - [ -0.0097015400000000, -0.0024383200000000, -0.0051039600000000 ] - [ -0.0096697500000000, 0.0000134500000000, -0.0012680400000000 ] - [ -0.0100850300000000, 0.0000000000000000, -0.0016527600000000 ] - [ -0.0096610400000000, 0.0000000000000000, -0.0012710000000000 ] - [ -0.0097015400000000, 0.0024383200000000, -0.0051039600000000 ] - [ -0.0096697500000000, -0.0000134500000000, -0.0012680400000000 ] - [ 0.0016250800000000, 0.0000000000000000, 0.0016543200000000 ] - [ 0.0013282800000000, 0.0000000000000000, 0.0000281200000000 ] - [ 0.0014335200000000, -0.0000460000000000, 0.0001683500000000 ] - [ 0.0013604000000000, 0.0000394600000000, -0.0000103600000000 ] - [ 0.0014335200000000, 0.0000460000000000, 0.0001683500000000 ] - [ 0.0013604000000000, -0.0000394600000000, -0.0000103600000000 ] - [ 0.0007281700000000, 0.0023884600000000, -0.0020772900000000 ] - [ -0.0011576800000000, -0.0000123700000000, 0.0003026400000000 ] - [ -0.0012472400000000, 0.0000000000000000, 0.0001327400000000 ] - [ -0.0012387000000000, 0.0000000000000000, 0.0003218800000000 ] - [ 0.0007281700000000, -0.0023884600000000, -0.0020772900000000 ] - [ -0.0011576800000000, 0.0000123700000000, 0.0003026400000000 ] - [ -0.0027544700000000, 0.0018510300000000, -0.0044378900000000 ] - [ -0.0012666200000000, 0.0000541300000000, -0.0012881000000000 ] - [ -0.0010919200000000, 0.0000000000000000, -0.0010823600000000 ] - [ -0.0012301900000000, 0.0000000000000000, -0.0011267700000000 ] - [ -0.0027544700000000, -0.0018510300000000, -0.0044378900000000 ] - [ -0.0012666200000000, -0.0000541300000000, -0.0012881000000000 ] - [ 0.0091994200000000, 0.0000000000000000, -0.0019918000000000 ] - [ 0.0100874000000000, 0.0000000000000000, 0.0013834100000000 ] - [ 0.0092956000000000, 0.0003420000000000, 0.0009720200000000 ] - [ 0.0099910800000000, 0.0001667200000000, 0.0011839500000000 ] - [ 0.0092956000000000, -0.0003420000000000, 0.0009720200000000 ] - [ 0.0099910800000000, -0.0001667200000000, 0.0011839500000000 ] - [ -0.0092702400000000, 0.0002241700000000, 0.0003762700000000 ] - [ -0.0074011500000000, 0.0003707800000000, 0.0005026600000000 ] - [ -0.0089645400000000, 0.0000000000000000, 0.0003815100000000 ] - [ -0.0078287600000000, 0.0000000000000000, 0.0002249100000000 ] - [ -0.0092702400000000, -0.0002241700000000, 0.0003762700000000 ] - [ -0.0074011500000000, -0.0003707800000000, 0.0005026600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0042145000000000, -0.0030449700000000, -0.0004139900000000 ] - [ 0.0014485900000000, 0.0004304500000000, 0.0029756300000000 ] - [ 0.0042145000000000, 0.0030449700000000, -0.0004139900000000 ] - [ 0.0014485900000000, -0.0004304500000000, 0.0029756300000000 ] - [ -0.0009665000000000, 0.0000000000000000, 0.0014681900000000 ] - [ -0.0002863500000000, 0.0000000000000000, 0.0023903300000000 ] - [ 0.0016082100000000, 0.0000000000000000, 0.0052736900000000 ] - [ 0.0026010600000000, 0.0000000000000000, -0.0021121000000000 ] - [ 0.0009489300000000, 0.0020061000000000, 0.0003440800000000 ] - [ 0.0020308500000000, -0.0002764800000000, -0.0019801400000000 ] - [ 0.0009489300000000, -0.0020061000000000, 0.0003440800000000 ] - [ 0.0020308500000000, 0.0002764800000000, -0.0019801400000000 ] - [ -0.0052166200000000, -0.0021366700000000, -0.0001604200000000 ] - [ -0.0001395900000000, -0.0000950100000000, -0.0021924000000000 ] - [ -0.0052166200000000, 0.0021366700000000, -0.0001604200000000 ] - [ -0.0001395900000000, 0.0000950100000000, -0.0021924000000000 ] - [ -0.0022971100000000, 0.0000000000000000, -0.0020524000000000 ] - [ -0.0002161700000000, 0.0000000000000000, -0.0022107200000000 ] - [ 0.0016458400000000, 0.0000000000000000, 0.0023250200000000 ] - [ 0.0002615400000000, 0.0000000000000000, -0.0007115200000000 ] - [ 0.0016081100000000, 0.0000701000000000, 0.0022828400000000 ] - [ 0.0000408600000000, -0.0003056700000000, 0.0015264200000000 ] - [ 0.0016081100000000, -0.0000701000000000, 0.0022828400000000 ] - [ 0.0000408600000000, 0.0003056700000000, 0.0015264200000000 ] - [ -0.0980682100000000, 0.0000000000000000, 0.0162917400000000 ] - [ -0.0036594500000000, 0.0000000000000000, -0.0008694100000000 ] - [ -0.0229202000000000, 0.0015295700000000, -0.0075304100000000 ] - [ -0.0034224600000000, 0.0000658200000000, -0.0008336600000000 ] - [ -0.0229202000000000, -0.0015295700000000, -0.0075304100000000 ] - [ -0.0034224600000000, -0.0000658200000000, -0.0008336600000000 ] - [ -0.0045686700000000, 0.0000000000000000, -0.0005086700000000 ] - [ -0.0045659400000000, 0.0000000000000000, 0.0015938100000000 ] - [ -0.0046766800000000, 0.0007810600000000, -0.0000299200000000 ] - [ -0.0046720300000000, -0.0001657000000000, 0.0011684200000000 ] - [ -0.0046766800000000, -0.0007810600000000, -0.0000299200000000 ] - [ -0.0046720300000000, 0.0001657000000000, 0.0011684200000000 ] - [ 0.0040806900000000, -0.0005881200000000, -0.0019430000000000 ] - [ 0.0061246900000000, 0.0000313600000000, -0.0002755900000000 ] - [ 0.0040806900000000, 0.0005881200000000, -0.0019430000000000 ] - [ 0.0061246900000000, -0.0000313600000000, -0.0002755900000000 ] - [ 0.0043734200000000, 0.0000000000000000, -0.0007052700000000 ] - [ 0.0063405400000000, 0.0000000000000000, -0.0001729500000000 ] - [ 0.0074220200000000, -0.0007665100000000, 0.0005774500000000 ] - [ 0.0146130100000000, 0.0094277300000000, -0.0057695900000000 ] - [ 0.0074220200000000, 0.0007665100000000, 0.0005774500000000 ] - [ 0.0146130100000000, -0.0094277300000000, -0.0057695900000000 ] - [ 0.0072115600000000, 0.0000000000000000, 0.0006980500000000 ] - [ 0.0025488000000000, 0.0000000000000000, 0.0003600400000000 ] - [ -0.0094206300000000, 0.0000000000000000, 0.0020591500000000 ] - [ -0.0102518500000000, 0.0000000000000000, 0.0014822200000000 ] - [ -0.0093836500000000, -0.0001228800000000, 0.0013793000000000 ] - [ -0.0102785700000000, -0.0000442700000000, 0.0014804300000000 ] - [ -0.0093836500000000, 0.0001228800000000, 0.0013793000000000 ] - [ -0.0102785700000000, 0.0000442700000000, 0.0014804300000000 ] - [ 0.0002095400000000, 0.0001656700000000, -0.0000202200000000 ] - [ -0.0006951900000000, -0.0011128500000000, 0.0024901600000000 ] - [ 0.0002095400000000, -0.0001656700000000, -0.0000202200000000 ] - [ -0.0006951900000000, 0.0011128500000000, 0.0024901600000000 ] - [ 0.0006356300000000, 0.0000000000000000, 0.0001470100000000 ] - [ 0.0017176500000000, 0.0000000000000000, 0.0007237000000000 ] - [ 0.0080271300000000, 0.0000921300000000, 0.0000639500000000 ] - [ 0.0287760300000000, 0.0106042000000000, 0.0067235200000000 ] - [ 0.0080271300000000, -0.0000921300000000, 0.0000639500000000 ] - [ 0.0287760300000000, -0.0106042000000000, 0.0067235200000000 ] - [ 0.0079334400000000, 0.0000000000000000, 0.0002025500000000 ] - [ 0.0120090700000000, 0.0000000000000000, -0.0005188200000000 ] - [ 0.0087943500000000, 0.0004520900000000, 0.0014405200000000 ] - [ 0.0086094400000000, -0.0000780600000000, 0.0000135200000000 ] - [ 0.0087943500000000, -0.0004520900000000, 0.0014405200000000 ] - [ 0.0086094400000000, 0.0000780600000000, 0.0000135200000000 ] - [ 0.0092056000000000, 0.0000000000000000, 0.0002988500000000 ] - [ 0.0085590000000000, 0.0000000000000000, 0.0001667400000000 ] - [ 0.0093486100000000, 0.0001326400000000, -0.0010982200000000 ] - [ 0.0100941500000000, -0.0001990700000000, -0.0012069800000000 ] - [ 0.0093486100000000, -0.0001326400000000, -0.0010982200000000 ] - [ 0.0100941500000000, 0.0001990700000000, -0.0012069800000000 ] - [ 0.0093986000000000, 0.0000000000000000, -0.0009934000000000 ] - [ 0.0100769200000000, 0.0000000000000000, -0.0014952800000000 ] - [ -0.0086536000000000, 0.0000000000000000, -0.0003291500000000 ] - [ -0.0095018500000000, 0.0000000000000000, -0.0002032400000000 ] - [ -0.0086195300000000, -0.0002020600000000, -0.0000989200000000 ] - [ -0.0095536100000000, 0.0001574000000000, -0.0001120300000000 ] - [ -0.0086195300000000, 0.0002020600000000, -0.0000989200000000 ] - [ -0.0095536100000000, -0.0001574000000000, -0.0001120300000000 ] - [ -0.0103781200000000, 0.0000000000000000, -0.0021515100000000 ] - [ -0.0104520800000000, 0.0000000000000000, -0.0013678900000000 ] - [ -0.0110690500000000, -0.0010135600000000, -0.0017722600000000 ] - [ -0.0106923700000000, 0.0030101600000000, -0.0012409100000000 ] - [ -0.0110690500000000, 0.0010135600000000, -0.0017722600000000 ] - [ -0.0106923700000000, -0.0030101600000000, -0.0012409100000000 ] - [ 0.0033599900000000, -0.0004156100000000, -0.0000622000000000 ] - [ 0.0004651700000000, -0.0000194100000000, -0.0006467100000000 ] - [ 0.0033599900000000, 0.0004156100000000, -0.0000622000000000 ] - [ 0.0004651700000000, 0.0000194100000000, -0.0006467100000000 ] - [ 0.0024513100000000, 0.0000000000000000, -0.0002687500000000 ] - [ 0.0004893300000000, 0.0000000000000000, -0.0007322900000000 ] - [ -0.0022538500000000, 0.0000000000000000, 0.0013371400000000 ] - [ -0.0008586300000000, 0.0000000000000000, -0.0006128800000000 ] - [ -0.0016861800000000, -0.0002480600000000, 0.0008228100000000 ] - [ -0.0015687000000000, 0.0007850300000000, -0.0006345000000000 ] - [ -0.0016861800000000, 0.0002480600000000, 0.0008228100000000 ] - [ -0.0015687000000000, -0.0007850300000000, -0.0006345000000000 ] - [ 0.0165584100000000, 0.0000000000000000, -0.0263253700000000 ] - [ -0.0021919600000000, 0.0000000000000000, -0.0003639300000000 ] - [ 0.0018657500000000, -0.0007058800000000, 0.0000769900000000 ] - [ -0.0021448800000000, 0.0000540400000000, -0.0003505400000000 ] - [ 0.0018657500000000, 0.0007058800000000, 0.0000769900000000 ] - [ -0.0021448800000000, -0.0000540400000000, -0.0003505400000000 ] - [ 0.0261118000000000, -0.0069792500000000, 0.0099915300000000 ] - [ 0.0088641100000000, -0.0001665900000000, 0.0010505800000000 ] - [ 0.0261118000000000, 0.0069792500000000, 0.0099915300000000 ] - [ 0.0088641100000000, 0.0001665900000000, 0.0010505800000000 ] - [ 0.0114183100000000, 0.0000000000000000, 0.0028253000000000 ] - [ 0.0085422000000000, 0.0000000000000000, 0.0009909500000000 ] - [ -0.0054184800000000, 0.0000000000000000, -0.0102574100000000 ] - [ -0.0100569700000000, 0.0000000000000000, 0.0002538700000000 ] - [ -0.0059108200000000, 0.0008607000000000, 0.0006082900000000 ] - [ -0.0101681900000000, -0.0000090900000000, 0.0003934700000000 ] - [ -0.0059108200000000, -0.0008607000000000, 0.0006082900000000 ] - [ -0.0101681900000000, 0.0000090900000000, 0.0003934700000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0059807200000000, 0.0030199000000000, 0.0044247100000000 ] - [ -0.0032517700000000, -0.0004361700000000, 0.0010596700000000 ] - [ -0.0059807200000000, -0.0030199000000000, 0.0044247100000000 ] - [ -0.0032517700000000, 0.0004361700000000, 0.0010596700000000 ] - [ -0.0008269600000000, 0.0000000000000000, 0.0025754100000000 ] - [ -0.0015062400000000, 0.0000000000000000, 0.0016441300000000 ] - [ 0.0001985600000000, 0.0000000000000000, -0.0092777800000000 ] - [ -0.0008226600000000, 0.0000000000000000, -0.0019299300000000 ] - [ 0.0008349300000000, -0.0020082400000000, -0.0044014600000000 ] - [ -0.0002550300000000, 0.0002738100000000, -0.0020638900000000 ] - [ 0.0008349300000000, 0.0020082400000000, -0.0044014600000000 ] - [ -0.0002550300000000, -0.0002738100000000, -0.0020638900000000 ] - [ 0.0034634700000000, 0.0021442600000000, -0.0039004900000000 ] - [ -0.0016520600000000, 0.0000913800000000, -0.0018533100000000 ] - [ 0.0034634700000000, -0.0021442600000000, -0.0039004900000000 ] - [ -0.0016520600000000, -0.0000913800000000, -0.0018533100000000 ] - [ 0.0005183700000000, 0.0000000000000000, -0.0019854300000000 ] - [ -0.0015786500000000, 0.0000000000000000, -0.0018322300000000 ] - [ 0.0001389800000000, 0.0000000000000000, 0.0017195300000000 ] - [ 0.0015424000000000, 0.0000000000000000, 0.0047653600000000 ] - [ 0.0001720400000000, -0.0000735300000000, 0.0017641800000000 ] - [ 0.0017537100000000, 0.0003034300000000, 0.0025235000000000 ] - [ 0.0001720400000000, 0.0000735300000000, 0.0017641800000000 ] - [ 0.0017537100000000, -0.0003034300000000, 0.0025235000000000 ] - [ 0.0877714800000000, 0.0000000000000000, -0.0168968500000000 ] - [ -0.0065984700000000, 0.0000000000000000, 0.0000619700000000 ] - [ 0.0127095700000000, -0.0015314900000000, 0.0067492400000000 ] - [ -0.0068392200000000, -0.0000700900000000, 0.0000190500000000 ] - [ 0.0127095700000000, 0.0015314900000000, 0.0067492400000000 ] - [ -0.0068392200000000, 0.0000700900000000, 0.0000190500000000 ] - [ -0.0056853200000000, 0.0000000000000000, 0.0013203300000000 ] - [ -0.0056828900000000, 0.0000000000000000, -0.0007998600000000 ] - [ -0.0055819100000000, -0.0007894600000000, 0.0008477100000000 ] - [ -0.0055775000000000, 0.0001648800000000, -0.0003572400000000 ] - [ -0.0055819100000000, 0.0007894600000000, 0.0008477100000000 ] - [ -0.0055775000000000, -0.0001648800000000, -0.0003572400000000 ] - [ 0.0061786100000000, 0.0005936400000000, 0.0011461500000000 ] - [ 0.0041200700000000, -0.0000311700000000, -0.0005353000000000 ] - [ 0.0061786100000000, -0.0005936400000000, 0.0011461500000000 ] - [ 0.0041200700000000, 0.0000311700000000, -0.0005353000000000 ] - [ 0.0058801900000000, 0.0000000000000000, -0.0000971100000000 ] - [ 0.0039005200000000, 0.0000000000000000, -0.0006282900000000 ] - [ 0.0028235200000000, 0.0007510100000000, 0.0002358100000000 ] - [ -0.0045015200000000, -0.0095711500000000, 0.0066805200000000 ] - [ 0.0028235200000000, -0.0007510100000000, 0.0002358100000000 ] - [ -0.0045015200000000, 0.0095711500000000, 0.0066805200000000 ] - [ 0.0030280700000000, 0.0000000000000000, 0.0001114400000000 ] - [ 0.0077468500000000, 0.0000000000000000, 0.0004347900000000 ] - [ -0.0100773900000000, 0.0000000000000000, 0.0005075500000000 ] - [ -0.0092389700000000, 0.0000000000000000, 0.0010876300000000 ] - [ -0.0101339800000000, 0.0000968400000000, 0.0011916900000000 ] - [ -0.0092315900000000, 0.0000168500000000, 0.0010903300000000 ] - [ -0.0101339800000000, -0.0000968400000000, 0.0011916900000000 ] - [ -0.0092315900000000, -0.0000168500000000, 0.0010903300000000 ] - [ 0.0023108700000000, -0.0001674300000000, 0.0010516000000000 ] - [ 0.0032434400000000, 0.0011320900000000, -0.0014660000000000 ] - [ 0.0023108700000000, 0.0001674300000000, 0.0010516000000000 ] - [ 0.0032434400000000, -0.0011320900000000, -0.0014660000000000 ] - [ 0.0018886500000000, 0.0000000000000000, 0.0008839700000000 ] - [ 0.0007947000000000, 0.0000000000000000, 0.0003050400000000 ] - [ 0.0099220300000000, -0.0001174200000000, -0.0005003000000000 ] - [ -0.0110705800000000, -0.0112417400000000, -0.0073350100000000 ] - [ 0.0099220300000000, 0.0001174200000000, -0.0005003000000000 ] - [ -0.0110705800000000, 0.0112417400000000, -0.0073350100000000 ] - [ 0.0100355100000000, 0.0000000000000000, -0.0006417000000000 ] - [ 0.0059525200000000, 0.0000000000000000, 0.0000996300000000 ] - [ 0.0091506500000000, -0.0004775700000000, -0.0010132900000000 ] - [ 0.0093337400000000, 0.0000552500000000, 0.0004249500000000 ] - [ 0.0091506500000000, 0.0004775700000000, -0.0010132900000000 ] - [ 0.0093337400000000, -0.0000552500000000, 0.0004249500000000 ] - [ 0.0087580100000000, 0.0000000000000000, 0.0001410800000000 ] - [ 0.0094060300000000, 0.0000000000000000, 0.0002724700000000 ] - [ 0.0101704000000000, -0.0001606700000000, -0.0014777300000000 ] - [ 0.0094170000000000, 0.0001720200000000, -0.0013664700000000 ] - [ 0.0101704000000000, 0.0001606700000000, -0.0014777300000000 ] - [ 0.0094170000000000, -0.0001720200000000, -0.0013664700000000 ] - [ 0.0100993200000000, 0.0000000000000000, -0.0015827600000000 ] - [ 0.0094151900000000, 0.0000000000000000, -0.0010761500000000 ] - [ -0.0093119400000000, 0.0000000000000000, -0.0001125300000000 ] - [ -0.0084603100000000, 0.0000000000000000, -0.0002366700000000 ] - [ -0.0093235700000000, 0.0001821100000000, -0.0003398500000000 ] - [ -0.0083844900000000, -0.0001825700000000, -0.0003288300000000 ] - [ -0.0093235700000000, -0.0001821100000000, -0.0003398500000000 ] - [ -0.0083844900000000, 0.0001825700000000, -0.0003288300000000 ] - [ -0.0091283700000000, 0.0000000000000000, -0.0004363300000000 ] - [ -0.0090755300000000, 0.0000000000000000, -0.0012043000000000 ] - [ -0.0084464800000000, 0.0009794100000000, -0.0007968700000000 ] - [ -0.0088064500000000, -0.0030732600000000, -0.0013516000000000 ] - [ -0.0084464800000000, -0.0009794100000000, -0.0007968700000000 ] - [ -0.0088064500000000, 0.0030732600000000, -0.0013516000000000 ] - [ -0.0008496700000000, 0.0004144200000000, -0.0009815800000000 ] - [ 0.0020573500000000, 0.0000179200000000, -0.0003883000000000 ] - [ -0.0008496700000000, -0.0004144200000000, -0.0009815800000000 ] - [ 0.0020573500000000, -0.0000179200000000, -0.0003883000000000 ] - [ 0.0000619100000000, 0.0000000000000000, -0.0007654600000000 ] - [ 0.0020360600000000, 0.0000000000000000, -0.0003014600000000 ] - [ -0.0002586400000000, 0.0000000000000000, -0.0003102300000000 ] - [ -0.0016692000000000, 0.0000000000000000, 0.0016463300000000 ] - [ -0.0008254300000000, 0.0002497500000000, 0.0002086800000000 ] - [ -0.0009518900000000, -0.0007909300000000, 0.0016777600000000 ] - [ -0.0008254300000000, -0.0002497500000000, 0.0002086800000000 ] - [ -0.0009518900000000, 0.0007909300000000, 0.0016777600000000 ] - [ -0.0190165000000000, 0.0000000000000000, 0.0248515400000000 ] - [ -0.0003233500000000, 0.0000000000000000, -0.0006669000000000 ] - [ -0.0044003300000000, 0.0007000200000000, -0.0011178400000000 ] - [ -0.0003677800000000, -0.0000566800000000, -0.0006816300000000 ] - [ -0.0044003300000000, -0.0007000200000000, -0.0011178400000000 ] - [ -0.0003677800000000, 0.0000566800000000, -0.0006816300000000 ] - [ -0.0063481300000000, 0.0063529100000000, -0.0071972800000000 ] - [ 0.0106572800000000, 0.0001420400000000, 0.0015251500000000 ] - [ -0.0063481300000000, -0.0063529100000000, -0.0071972800000000 ] - [ 0.0106572800000000, -0.0001420400000000, 0.0015251500000000 ] - [ 0.0080723500000000, 0.0000000000000000, -0.0002660300000000 ] - [ 0.0109680900000000, 0.0000000000000000, 0.0015861300000000 ] - [ -0.0124869000000000, 0.0000000000000000, 0.0107831500000000 ] - [ -0.0079092900000000, 0.0000000000000000, 0.0001827200000000 ] - [ -0.0120505800000000, -0.0008939300000000, -0.0001758600000000 ] - [ -0.0077661000000000, -0.0000145900000000, 0.0000433400000000 ] - [ -0.0120505800000000, 0.0008939300000000, -0.0001758600000000 ] - [ -0.0077661000000000, 0.0000145900000000, 0.0000433400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0041812500000000, -0.0009466300000000, 0.0052496200000000 ] - [ 0.0020043600000000, -0.0005040900000000, 0.0028252800000000 ] - [ 0.0023884200000000, -0.0009687000000000, -0.0012426800000000 ] - [ -0.0037992000000000, -0.0004938900000000, 0.0012187600000000 ] - [ -0.0008943500000000, 0.0015288600000000, 0.0020170100000000 ] - [ -0.0008953800000000, 0.0009070500000000, 0.0020209200000000 ] - [ 0.0008865200000000, -0.0071259000000000, -0.0020204800000000 ] - [ 0.0008899700000000, -0.0003815000000000, -0.0020194600000000 ] - [ 0.0022359200000000, 0.0034229900000000, 0.0012862000000000 ] - [ 0.0004481700000000, 0.0001658800000000, -0.0018807200000000 ] - [ -0.0004405100000000, 0.0034171900000000, -0.0053195000000000 ] - [ 0.0013346600000000, 0.0001668400000000, -0.0021644200000000 ] - [ -0.0014688800000000, -0.0009402100000000, 0.0023870700000000 ] - [ -0.0009179300000000, -0.0000570400000000, -0.0020325200000000 ] - [ -0.0002814100000000, -0.0009604200000000, -0.0064520000000000 ] - [ -0.0008719500000000, -0.0000535800000000, -0.0020140200000000 ] - [ -0.0008913300000000, 0.0017084300000000, -0.0020218700000000 ] - [ -0.0008964900000000, 0.0001023200000000, -0.0020212100000000 ] - [ 0.0008938100000000, -0.0003151200000000, 0.0020231200000000 ] - [ 0.0009034000000000, -0.0004145900000000, 0.0020229300000000 ] - [ 0.0009621200000000, 0.0001683500000000, 0.0021131600000000 ] - [ 0.0007384100000000, 0.0003918000000000, 0.0027806900000000 ] - [ 0.0008205700000000, 0.0001714200000000, 0.0019359700000000 ] - [ 0.0010522100000000, 0.0003938800000000, 0.0012675200000000 ] - [ -0.0051687400000000, -0.0954155600000000, -0.0006322600000000 ] - [ -0.0051241200000000, -0.0000747600000000, -0.0004037600000000 ] - [ -0.0066490200000000, 0.0327487800000000, -0.0017983000000000 ] - [ -0.0051951100000000, 0.0001401400000000, -0.0002879000000000 ] - [ -0.0035880700000000, 0.0324079800000000, 0.0010028800000000 ] - [ -0.0050593900000000, 0.0001364400000000, -0.0005270200000000 ] - [ -0.0051282000000000, -0.0006926800000000, 0.0004071300000000 ] - [ -0.0051272400000000, -0.0006928800000000, 0.0003933200000000 ] - [ -0.0049640300000000, 0.0004758200000000, 0.0002735000000000 ] - [ -0.0059097800000000, 0.0004806300000000, -0.0007811500000000 ] - [ -0.0052944600000000, 0.0004835200000000, 0.0005438400000000 ] - [ -0.0043395400000000, 0.0004792800000000, 0.0015948500000000 ] - [ 0.0045369400000000, -0.0001681600000000, -0.0010238300000000 ] - [ 0.0051547400000000, -0.0002190400000000, -0.0004659600000000 ] - [ 0.0057188100000000, -0.0001695100000000, 0.0002225600000000 ] - [ 0.0050922400000000, -0.0002183700000000, -0.0003441600000000 ] - [ 0.0051259500000000, 0.0009607900000000, -0.0003996700000000 ] - [ 0.0051215500000000, 0.0005867200000000, -0.0004012100000000 ] - [ 0.0043707600000000, -0.0014205100000000, 0.0006779100000000 ] - [ 0.0145951700000000, -0.0020308600000000, -0.0134790400000000 ] - [ 0.0058878600000000, -0.0014088000000000, 0.0001414100000000 ] - [ -0.0044023000000000, -0.0019977100000000, 0.0143402200000000 ] - [ 0.0051192100000000, 0.0025218900000000, 0.0004034600000000 ] - [ 0.0051209400000000, 0.0068435500000000, 0.0004060700000000 ] - [ -0.0097485600000000, 0.0009258800000000, 0.0012831600000000 ] - [ -0.0097459600000000, 0.0001150100000000, 0.0012852300000000 ] - [ -0.0098966500000000, -0.0004567800000000, 0.0016146700000000 ] - [ -0.0097686600000000, -0.0000797300000000, 0.0012833900000000 ] - [ -0.0096188200000000, -0.0004325700000000, 0.0009567900000000 ] - [ -0.0097425800000000, -0.0000520700000000, 0.0012877400000000 ] - [ 0.0021868700000000, 0.0002873200000000, 0.0008326900000000 ] - [ -0.0002234800000000, 0.0000052800000000, 0.0025720800000000 ] - [ 0.0003290600000000, 0.0002880300000000, 0.0001975000000000 ] - [ 0.0027569200000000, -0.0000076600000000, -0.0015512000000000 ] - [ 0.0012607500000000, -0.0006683000000000, 0.0005162300000000 ] - [ 0.0012572400000000, -0.0011210800000000, 0.0005162300000000 ] - [ 0.0090072000000000, 0.0001607200000000, -0.0001324700000000 ] - [ 0.0193693700000000, 0.0119285500000000, 0.0095844100000000 ] - [ 0.0089336100000000, 0.0001830900000000, -0.0003018000000000 ] - [ -0.0020686500000000, 0.0126150500000000, -0.0102708200000000 ] - [ 0.0089841700000000, -0.0004142200000000, -0.0002208400000000 ] - [ 0.0089735900000000, -0.0102598100000000, -0.0002268600000000 ] - [ 0.0093625200000000, -0.0001295800000000, -0.0000324800000000 ] - [ 0.0088965200000000, 0.0002178100000000, 0.0000724500000000 ] - [ 0.0085854600000000, -0.0001025600000000, 0.0004583200000000 ] - [ 0.0090460800000000, 0.0002396500000000, 0.0003659200000000 ] - [ 0.0089809900000000, -0.0004399500000000, 0.0002202800000000 ] - [ 0.0089821800000000, -0.0006296600000000, 0.0002194600000000 ] - [ 0.0097821800000000, 0.0000818800000000, -0.0012237400000000 ] - [ 0.0096344500000000, 0.0002571600000000, -0.0012597300000000 ] - [ 0.0097363800000000, 0.0001102000000000, -0.0013525200000000 ] - [ 0.0098772400000000, 0.0002819000000000, -0.0013139000000000 ] - [ 0.0097492500000000, -0.0002771500000000, -0.0012883000000000 ] - [ 0.0097464300000000, -0.0006622300000000, -0.0012861000000000 ] - [ -0.0089824300000000, 0.0004182100000000, -0.0002223200000000 ] - [ -0.0089803600000000, 0.0002311600000000, -0.0002195100000000 ] - [ -0.0090671000000000, -0.0002767700000000, -0.0005247000000000 ] - [ -0.0086591200000000, -0.0002485700000000, -0.0001936900000000 ] - [ -0.0088750700000000, -0.0002556700000000, 0.0000847900000000 ] - [ -0.0092795600000000, -0.0002228100000000, -0.0002458800000000 ] - [ -0.0097718500000000, 0.0023713200000000, -0.0012849600000000 ] - [ -0.0097387300000000, 0.0047514600000000, -0.0013047100000000 ] - [ -0.0115804700000000, -0.0010538500000000, -0.0017546000000000 ] - [ -0.0088439100000000, -0.0030348800000000, -0.0026937400000000 ] - [ -0.0079331700000000, -0.0010246100000000, -0.0008206300000000 ] - [ -0.0106668700000000, -0.0030111600000000, 0.0001163200000000 ] - [ 0.0009235200000000, 0.0002911200000000, 0.0008063000000000 ] - [ 0.0012133000000000, 0.0000742200000000, -0.0004576000000000 ] - [ 0.0015973100000000, 0.0002967700000000, -0.0018428500000000 ] - [ 0.0013065300000000, 0.0000752400000000, -0.0005781800000000 ] - [ 0.0012575100000000, -0.0010049400000000, -0.0005192500000000 ] - [ 0.0012611600000000, -0.0002102800000000, -0.0005163800000000 ] - [ -0.0012558500000000, 0.0004048000000000, 0.0005143700000000 ] - [ -0.0012537800000000, 0.0022313400000000, 0.0005374300000000 ] - [ -0.0014553500000000, -0.0001644500000000, 0.0007179300000000 ] - [ -0.0001424200000000, -0.0011973600000000, 0.0019166800000000 ] - [ -0.0010577600000000, -0.0001656700000000, 0.0003159300000000 ] - [ -0.0023751300000000, -0.0011964700000000, -0.0008778400000000 ] - [ -0.0013251200000000, 0.0045677800000000, -0.0003422200000000 ] - [ -0.0012594100000000, 0.0002703400000000, -0.0005148700000000 ] - [ -0.0025732900000000, -0.0015523800000000, 0.0025922700000000 ] - [ -0.0010168500000000, -0.0001079500000000, -0.0005405900000000 ] - [ 0.0000522300000000, -0.0015727700000000, -0.0036237900000000 ] - [ -0.0014995400000000, -0.0001060300000000, -0.0004918000000000 ] - [ -0.0032017200000000, 0.0132341700000000, -0.0072918800000000 ] - [ 0.0098215800000000, -0.0000495000000000, 0.0013925900000000 ] - [ 0.0233824400000000, 0.0141370800000000, 0.0103417100000000 ] - [ 0.0096974800000000, -0.0000247800000000, 0.0011830900000000 ] - [ 0.0097522400000000, -0.0119176300000000, 0.0012846900000000 ] - [ 0.0097481400000000, -0.0002788500000000, 0.0012867700000000 ] - [ -0.0088926300000000, 0.0051726300000000, 0.0000525800000000 ] - [ -0.0089837600000000, 0.0004112300000000, 0.0002192500000000 ] - [ -0.0065913900000000, -0.0024974400000000, -0.0019301500000000 ] - [ -0.0088552800000000, -0.0002010100000000, 0.0001067400000000 ] - [ -0.0113471900000000, -0.0024927600000000, 0.0023646400000000 ] - [ -0.0090874300000000, -0.0001744900000000, 0.0003299900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0061521400000000, 0.0056928800000000, -0.0014588000000000 ] - [ 0.0002098200000000, -0.0000069700000000, 0.0011106200000000 ] - [ -0.0061521400000000, -0.0056928800000000, -0.0014588000000000 ] - [ 0.0002098200000000, 0.0000069700000000, 0.0011106200000000 ] - [ -0.0013242700000000, 0.0000000000000000, 0.0013322100000000 ] - [ -0.0007755600000000, 0.0000000000000000, 0.0009589700000000 ] - [ 0.0069909700000000, 0.0000000000000000, 0.0049260500000000 ] - [ 0.0000699300000000, 0.0000000000000000, -0.0018185000000000 ] - [ 0.0016669000000000, 0.0012802000000000, -0.0005784900000000 ] - [ 0.0003461600000000, 0.0002308500000000, -0.0018727600000000 ] - [ 0.0016669000000000, -0.0012802000000000, -0.0005784900000000 ] - [ 0.0003461600000000, -0.0002308500000000, -0.0018727600000000 ] - [ 0.0042277500000000, 0.0059767400000000, 0.0032786600000000 ] - [ -0.0014317900000000, 0.0001689800000000, -0.0022252500000000 ] - [ 0.0042277500000000, -0.0059767400000000, 0.0032786600000000 ] - [ -0.0014317900000000, -0.0001689800000000, -0.0022252500000000 ] - [ -0.0007362800000000, 0.0000000000000000, -0.0019172100000000 ] - [ -0.0013044200000000, 0.0000000000000000, -0.0022710500000000 ] - [ 0.0008430300000000, 0.0000000000000000, 0.0025798600000000 ] - [ 0.0004335900000000, 0.0000000000000000, 0.0069410200000000 ] - [ 0.0008082800000000, 0.0000211200000000, 0.0025680900000000 ] - [ 0.0009785300000000, 0.0004571300000000, 0.0027856900000000 ] - [ 0.0008082800000000, -0.0000211200000000, 0.0025680900000000 ] - [ 0.0009785300000000, -0.0004571300000000, 0.0027856900000000 ] - [ 0.0108469500000000, 0.0000000000000000, -0.1236727900000000 ] - [ -0.0055922500000000, 0.0000000000000000, -0.0009605400000000 ] - [ -0.0122700100000000, 0.0013809800000000, -0.0069035100000000 ] - [ -0.0055562100000000, -0.0001203400000000, -0.0009922400000000 ] - [ -0.0122700100000000, -0.0013809800000000, -0.0069035100000000 ] - [ -0.0055562100000000, 0.0001203400000000, -0.0009922400000000 ] - [ -0.0063186100000000, 0.0000000000000000, 0.0022841600000000 ] - [ -0.0042094100000000, 0.0000000000000000, 0.0022804200000000 ] - [ -0.0058882000000000, -0.0011872800000000, 0.0012632800000000 ] - [ -0.0046855200000000, -0.0001348500000000, 0.0012638500000000 ] - [ -0.0058882000000000, 0.0011872800000000, 0.0012632800000000 ] - [ -0.0046855200000000, 0.0001348500000000, 0.0012638500000000 ] - [ 0.0066771900000000, 0.0006198900000000, 0.0040091100000000 ] - [ 0.0049949600000000, 0.0000597800000000, 0.0001519600000000 ] - [ 0.0066771900000000, -0.0006198900000000, 0.0040091100000000 ] - [ 0.0049949600000000, -0.0000597800000000, 0.0001519600000000 ] - [ 0.0054275000000000, 0.0000000000000000, 0.0003111500000000 ] - [ 0.0048967700000000, 0.0000000000000000, 0.0001053700000000 ] - [ 0.0052938100000000, 0.0002671100000000, 0.0002056700000000 ] - [ -0.0011340500000000, -0.0139790000000000, -0.0119489600000000 ] - [ 0.0052938100000000, -0.0002671100000000, 0.0002056700000000 ] - [ -0.0011340500000000, 0.0139790000000000, -0.0119489600000000 ] - [ 0.0054114500000000, 0.0000000000000000, 0.0006901800000000 ] - [ 0.0050988600000000, 0.0000000000000000, 0.0010591400000000 ] - [ -0.0091526000000000, 0.0000000000000000, -0.0018071100000000 ] - [ -0.0094864900000000, 0.0000000000000000, 0.0010672500000000 ] - [ -0.0096137600000000, 0.0002191200000000, 0.0005284300000000 ] - [ -0.0095532100000000, 0.0000533200000000, 0.0010814300000000 ] - [ -0.0096137600000000, -0.0002191200000000, 0.0005284300000000 ] - [ -0.0095532100000000, -0.0000533200000000, 0.0010814300000000 ] - [ 0.0006571700000000, 0.0001273800000000, 0.0002050300000000 ] - [ 0.0030288300000000, 0.0012444300000000, 0.0007481500000000 ] - [ 0.0006571700000000, -0.0001273800000000, 0.0002050300000000 ] - [ 0.0030288300000000, -0.0012444300000000, 0.0007481500000000 ] - [ 0.0011751900000000, 0.0000000000000000, 0.0000611600000000 ] - [ 0.0014176600000000, 0.0000000000000000, 0.0002391200000000 ] - [ 0.0091423900000000, -0.0000123700000000, 0.0001456800000000 ] - [ 0.0111962200000000, 0.0027095700000000, 0.0108572500000000 ] - [ 0.0091423900000000, 0.0000123700000000, 0.0001456800000000 ] - [ 0.0111962200000000, -0.0027095700000000, 0.0108572500000000 ] - [ 0.0090465400000000, 0.0000000000000000, 0.0001312100000000 ] - [ 0.0097960500000000, 0.0000000000000000, 0.0005115000000000 ] - [ 0.0093002900000000, -0.0004446600000000, -0.0022237400000000 ] - [ 0.0087436800000000, -0.0001773300000000, 0.0000158600000000 ] - [ 0.0093002900000000, 0.0004446600000000, -0.0022237400000000 ] - [ 0.0087436800000000, 0.0001773300000000, 0.0000158600000000 ] - [ 0.0089036400000000, 0.0000000000000000, -0.0000559500000000 ] - [ 0.0087569000000000, 0.0000000000000000, 0.0000513100000000 ] - [ 0.0103477200000000, -0.0001693700000000, -0.0018696500000000 ] - [ 0.0096286400000000, -0.0000083500000000, -0.0020739400000000 ] - [ 0.0103477200000000, 0.0001693700000000, -0.0018696500000000 ] - [ 0.0096286400000000, 0.0000083500000000, -0.0020739400000000 ] - [ 0.0101879600000000, 0.0000000000000000, -0.0020050100000000 ] - [ 0.0097643300000000, 0.0000000000000000, -0.0016066500000000 ] - [ -0.0093320600000000, 0.0000000000000000, -0.0013012400000000 ] - [ -0.0090691200000000, 0.0000000000000000, -0.0007685400000000 ] - [ -0.0093422600000000, 0.0001041900000000, -0.0011599000000000 ] - [ -0.0089363500000000, -0.0000538600000000, -0.0006894300000000 ] - [ -0.0093422600000000, -0.0001041900000000, -0.0011599000000000 ] - [ -0.0089363500000000, 0.0000538600000000, -0.0006894300000000 ] - [ -0.0094568000000000, 0.0000000000000000, 0.0000849000000000 ] - [ -0.0078095600000000, 0.0000000000000000, 0.0021955600000000 ] - [ -0.0101171900000000, 0.0000283100000000, -0.0009066400000000 ] - [ -0.0091001400000000, -0.0010422800000000, 0.0007325800000000 ] - [ -0.0101171900000000, -0.0000283100000000, -0.0009066400000000 ] - [ -0.0091001400000000, 0.0010422800000000, 0.0007325800000000 ] - [ -0.0002268300000000, 0.0010419600000000, -0.0040186300000000 ] - [ 0.0013633500000000, -0.0000267800000000, -0.0009165700000000 ] - [ -0.0002268300000000, -0.0010419600000000, -0.0040186300000000 ] - [ 0.0013633500000000, 0.0000267800000000, -0.0009165700000000 ] - [ 0.0011244300000000, 0.0000000000000000, -0.0010266400000000 ] - [ 0.0013672000000000, 0.0000000000000000, -0.0008620000000000 ] - [ 0.0003141100000000, 0.0000000000000000, -0.0003314300000000 ] - [ -0.0031696700000000, 0.0000000000000000, 0.0004036300000000 ] - [ -0.0006989800000000, 0.0003442100000000, 0.0003324600000000 ] - [ -0.0022552500000000, 0.0006704900000000, 0.0004311900000000 ] - [ -0.0006989800000000, -0.0003442100000000, 0.0003324600000000 ] - [ -0.0022552500000000, -0.0006704900000000, 0.0004311900000000 ] - [ -0.0255729300000000, 0.0000000000000000, 0.0571757700000000 ] - [ -0.0011844900000000, 0.0000000000000000, -0.0000778700000000 ] - [ -0.0014359300000000, 0.0013558600000000, 0.0024939800000000 ] - [ -0.0012181300000000, 0.0000527400000000, -0.0001349600000000 ] - [ -0.0014359300000000, -0.0013558600000000, 0.0024939800000000 ] - [ -0.0012181300000000, -0.0000527400000000, -0.0001349600000000 ] - [ 0.0193309300000000, -0.0077820300000000, 0.0143475500000000 ] - [ 0.0101745800000000, 0.0000271000000000, 0.0015301800000000 ] - [ 0.0193309300000000, 0.0077820300000000, 0.0143475500000000 ] - [ 0.0101745800000000, -0.0000271000000000, 0.0015301800000000 ] - [ 0.0098674400000000, 0.0000000000000000, 0.0022574400000000 ] - [ 0.0102890400000000, 0.0000000000000000, 0.0015025400000000 ] - [ -0.0098821900000000, 0.0000000000000000, 0.0272361200000000 ] - [ -0.0088227300000000, 0.0000000000000000, 0.0002617300000000 ] - [ -0.0089366800000000, -0.0007779300000000, 0.0015852700000000 ] - [ -0.0089796000000000, -0.0000225100000000, 0.0002188600000000 ] - [ -0.0089366800000000, 0.0007779300000000, 0.0015852700000000 ] - [ -0.0089796000000000, 0.0000225100000000, 0.0002188600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0043958600000000, -0.0057187800000000, 0.0055048100000000 ] - [ -0.0019879700000000, -0.0000002800000000, 0.0029322900000000 ] - [ 0.0043958600000000, 0.0057187800000000, 0.0055048100000000 ] - [ -0.0019879700000000, 0.0000002800000000, 0.0029322900000000 ] - [ -0.0004655300000000, 0.0000000000000000, 0.0027146000000000 ] - [ -0.0010129500000000, 0.0000000000000000, 0.0030720300000000 ] - [ -0.0051120700000000, 0.0000000000000000, -0.0088782200000000 ] - [ 0.0017163200000000, 0.0000000000000000, -0.0022205700000000 ] - [ 0.0001230000000000, -0.0012765600000000, -0.0034735300000000 ] - [ 0.0014356000000000, -0.0002340500000000, -0.0021699000000000 ] - [ 0.0001230000000000, 0.0012765600000000, -0.0034735300000000 ] - [ 0.0014356000000000, 0.0002340500000000, -0.0021699000000000 ] - [ -0.0060422000000000, -0.0060382300000000, -0.0073813000000000 ] - [ -0.0003536600000000, -0.0001736700000000, -0.0018191300000000 ] - [ -0.0060422000000000, 0.0060382300000000, -0.0073813000000000 ] - [ -0.0003536600000000, 0.0001736700000000, -0.0018191300000000 ] - [ -0.0010545600000000, 0.0000000000000000, -0.0021216100000000 ] - [ -0.0004851200000000, 0.0000000000000000, -0.0017700900000000 ] - [ 0.0009461900000000, 0.0000000000000000, 0.0014608500000000 ] - [ 0.0013373200000000, 0.0000000000000000, -0.0028667800000000 ] - [ 0.0009758700000000, -0.0000244800000000, 0.0014763500000000 ] - [ 0.0008063900000000, -0.0004587500000000, 0.0012608900000000 ] - [ 0.0009758700000000, 0.0000244800000000, 0.0014763500000000 ] - [ 0.0008063900000000, 0.0004587500000000, 0.0012608900000000 ] - [ -0.0223745200000000, 0.0000000000000000, 0.1247414200000000 ] - [ -0.0046602000000000, 0.0000000000000000, 0.0001563900000000 ] - [ 0.0020096000000000, -0.0014205000000000, 0.0060940900000000 ] - [ -0.0047027800000000, 0.0001188500000000, 0.0001789900000000 ] - [ 0.0020096000000000, 0.0014205000000000, 0.0060940900000000 ] - [ -0.0047027800000000, -0.0001188500000000, 0.0001789900000000 ] - [ -0.0039252600000000, 0.0000000000000000, -0.0014793900000000 ] - [ -0.0060386600000000, 0.0000000000000000, -0.0014832100000000 ] - [ -0.0043623500000000, 0.0011884200000000, -0.0004459400000000 ] - [ -0.0055630900000000, 0.0001353000000000, -0.0004451000000000 ] - [ -0.0043623500000000, -0.0011884200000000, -0.0004459400000000 ] - [ -0.0055630900000000, -0.0001353000000000, -0.0004451000000000 ] - [ 0.0035876900000000, -0.0006264400000000, -0.0048045300000000 ] - [ 0.0052547000000000, -0.0000618100000000, -0.0009653100000000 ] - [ 0.0035876900000000, 0.0006264400000000, -0.0048045300000000 ] - [ 0.0052547000000000, 0.0000618100000000, -0.0009653100000000 ] - [ 0.0048193800000000, 0.0000000000000000, -0.0011129500000000 ] - [ 0.0053525100000000, 0.0000000000000000, -0.0009086300000000 ] - [ 0.0049519300000000, -0.0002694800000000, 0.0006030500000000 ] - [ 0.0113151600000000, 0.0138409500000000, 0.0126759900000000 ] - [ 0.0049519300000000, 0.0002694800000000, 0.0006030500000000 ] - [ 0.0113151600000000, -0.0138409500000000, 0.0126759900000000 ] - [ 0.0048244200000000, 0.0000000000000000, 0.0001089600000000 ] - [ 0.0051737000000000, 0.0000000000000000, -0.0002476700000000 ] - [ -0.0103432800000000, 0.0000000000000000, 0.0043877000000000 ] - [ -0.0100076300000000, 0.0000000000000000, 0.0015042300000000 ] - [ -0.0099001000000000, -0.0002469200000000, 0.0020411800000000 ] - [ -0.0099608700000000, -0.0000818800000000, 0.0014913900000000 ] - [ -0.0099001000000000, 0.0002469200000000, 0.0020411800000000 ] - [ -0.0099608700000000, 0.0000818800000000, 0.0014913900000000 ] - [ 0.0018585400000000, -0.0001289800000000, 0.0008308100000000 ] - [ -0.0005090700000000, -0.0012412400000000, 0.0002937200000000 ] - [ 0.0018585400000000, 0.0001289800000000, 0.0008308100000000 ] - [ -0.0005090700000000, 0.0012412400000000, 0.0002937200000000 ] - [ 0.0013443700000000, 0.0000000000000000, 0.0009759400000000 ] - [ 0.0010992500000000, 0.0000000000000000, 0.0007919200000000 ] - [ 0.0088028700000000, -0.0000121000000000, -0.0005841200000000 ] - [ 0.0068050300000000, -0.0027025300000000, -0.0112895200000000 ] - [ 0.0088028700000000, 0.0000121000000000, -0.0005841200000000 ] - [ 0.0068050300000000, 0.0027025300000000, -0.0112895200000000 ] - [ 0.0089232800000000, 0.0000000000000000, -0.0005738900000000 ] - [ 0.0081630100000000, 0.0000000000000000, -0.0009458300000000 ] - [ 0.0086297100000000, 0.0004298800000000, 0.0026666800000000 ] - [ 0.0091983200000000, 0.0001551700000000, 0.0004227600000000 ] - [ 0.0086297100000000, -0.0004298800000000, 0.0026666800000000 ] - [ 0.0091983200000000, -0.0001551700000000, 0.0004227600000000 ] - [ 0.0090592700000000, 0.0000000000000000, 0.0004949400000000 ] - [ 0.0092059200000000, 0.0000000000000000, 0.0003896100000000 ] - [ 0.0091653600000000, 0.0001435000000000, -0.0007019900000000 ] - [ 0.0098868000000000, -0.0000166300000000, -0.0005003600000000 ] - [ 0.0091653600000000, -0.0001435000000000, -0.0007019900000000 ] - [ 0.0098868000000000, 0.0000166300000000, -0.0005003600000000 ] - [ 0.0093060700000000, 0.0000000000000000, -0.0005670800000000 ] - [ 0.0097312700000000, 0.0000000000000000, -0.0009667700000000 ] - [ -0.0086352800000000, 0.0000000000000000, 0.0008576600000000 ] - [ -0.0088926300000000, 0.0000000000000000, 0.0003270700000000 ] - [ -0.0086022500000000, -0.0001299600000000, 0.0007182900000000 ] - [ -0.0090053900000000, 0.0000305800000000, 0.0002505800000000 ] - [ -0.0086022500000000, 0.0001299600000000, 0.0007182900000000 ] - [ -0.0090053900000000, -0.0000305800000000, 0.0002505800000000 ] - [ -0.0100380000000000, 0.0000000000000000, -0.0026644200000000 ] - [ -0.0116473200000000, 0.0000000000000000, -0.0047297000000000 ] - [ -0.0093845700000000, -0.0000507100000000, -0.0016621000000000 ] - [ -0.0103983600000000, 0.0009812700000000, -0.0032927400000000 ] - [ -0.0093845700000000, 0.0000507100000000, -0.0016621000000000 ] - [ -0.0103983600000000, -0.0009812700000000, -0.0032927400000000 ] - [ 0.0027240600000000, -0.0010289100000000, 0.0029696700000000 ] - [ 0.0011552000000000, 0.0000254800000000, -0.0001166300000000 ] - [ 0.0027240600000000, 0.0010289100000000, 0.0029696700000000 ] - [ 0.0011552000000000, -0.0000254800000000, -0.0001166300000000 ] - [ 0.0013958100000000, 0.0000000000000000, -0.0000061500000000 ] - [ 0.0011540200000000, 0.0000000000000000, -0.0001709400000000 ] - [ -0.0028359700000000, 0.0000000000000000, 0.0013632100000000 ] - [ 0.0006555000000000, 0.0000000000000000, 0.0006262700000000 ] - [ -0.0018185600000000, -0.0003471500000000, 0.0007015500000000 ] - [ -0.0002656900000000, -0.0006696800000000, 0.0005996100000000 ] - [ -0.0018185600000000, 0.0003471500000000, 0.0007015500000000 ] - [ -0.0002656900000000, 0.0006696800000000, 0.0005996100000000 ] - [ 0.0245974600000000, 0.0000000000000000, -0.0610211900000000 ] - [ -0.0013335800000000, 0.0000000000000000, -0.0009535200000000 ] - [ -0.0010694100000000, -0.0013677900000000, -0.0035394300000000 ] - [ -0.0012973800000000, -0.0000546200000000, -0.0008983900000000 ] - [ -0.0010694100000000, 0.0013677900000000, -0.0035394300000000 ] - [ -0.0012973800000000, 0.0000546200000000, -0.0008983900000000 ] - [ 0.0002626500000000, 0.0076379000000000, -0.0118771100000000 ] - [ 0.0093444300000000, -0.0000527100000000, 0.0010443800000000 ] - [ 0.0002626500000000, -0.0076379000000000, -0.0118771100000000 ] - [ 0.0093444300000000, 0.0000527100000000, 0.0010443800000000 ] - [ 0.0096319800000000, 0.0000000000000000, 0.0003224900000000 ] - [ 0.0092173700000000, 0.0000000000000000, 0.0010713200000000 ] - [ -0.0086394300000000, 0.0000000000000000, -0.0256053700000000 ] - [ -0.0091393200000000, 0.0000000000000000, 0.0001787000000000 ] - [ -0.0090144900000000, 0.0007523000000000, -0.0011333700000000 ] - [ -0.0089571100000000, -0.0000015100000000, 0.0002177400000000 ] - [ -0.0090144900000000, -0.0007523000000000, -0.0011333700000000 ] - [ -0.0089571100000000, 0.0000015100000000, 0.0002177400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005397100000000, -0.0001042900000000, 0.0014355700000000 ] - [ -0.0013087400000000, -0.0001706700000000, 0.0024807500000000 ] - [ -0.0005397100000000, 0.0001042900000000, 0.0014355700000000 ] - [ -0.0013087400000000, 0.0001706700000000, 0.0024807500000000 ] - [ -0.0005784400000000, 0.0000000000000000, 0.0017344200000000 ] - [ -0.0012108100000000, 0.0000000000000000, 0.0023705400000000 ] - [ 0.0012398100000000, 0.0000000000000000, -0.0009332700000000 ] - [ 0.0006359700000000, 0.0000000000000000, -0.0022124200000000 ] - [ 0.0010639700000000, -0.0000348100000000, -0.0015162300000000 ] - [ 0.0006863600000000, 0.0000240300000000, -0.0022557600000000 ] - [ 0.0010639700000000, 0.0000348100000000, -0.0015162300000000 ] - [ 0.0006863600000000, -0.0000240300000000, -0.0022557600000000 ] - [ 0.0003278500000000, -0.0007997100000000, -0.0020075800000000 ] - [ -0.0015880300000000, -0.0000326500000000, -0.0019398300000000 ] - [ 0.0003278500000000, 0.0007997100000000, -0.0020075800000000 ] - [ -0.0015880300000000, 0.0000326500000000, -0.0019398300000000 ] - [ -0.0002020100000000, 0.0000000000000000, -0.0023499600000000 ] - [ -0.0016042600000000, 0.0000000000000000, -0.0019244500000000 ] - [ -0.0005673100000000, 0.0000000000000000, 0.0023508900000000 ] - [ 0.0024184800000000, 0.0000000000000000, 0.0014714000000000 ] - [ 0.0000802800000000, -0.0000187500000000, 0.0022622900000000 ] - [ 0.0017145000000000, 0.0002317900000000, 0.0015642900000000 ] - [ 0.0000802800000000, 0.0000187500000000, 0.0022622900000000 ] - [ 0.0017145000000000, -0.0002317900000000, 0.0015642900000000 ] - [ -0.0048000800000000, 0.0000000000000000, 0.0002006500000000 ] - [ -0.0056292700000000, 0.0000000000000000, -0.0001418800000000 ] - [ -0.0047512700000000, 0.0001402000000000, -0.0002629200000000 ] - [ -0.0056480200000000, 0.0000129100000000, -0.0002028000000000 ] - [ -0.0047512700000000, -0.0001402000000000, -0.0002629200000000 ] - [ -0.0056480200000000, -0.0000129100000000, -0.0002028000000000 ] - [ -0.0057872700000000, 0.0000000000000000, -0.0015239500000000 ] - [ -0.0057646800000000, 0.0000000000000000, 0.0001206300000000 ] - [ -0.0060652400000000, -0.0009072100000000, -0.0002421100000000 ] - [ -0.0064358200000000, 0.0018260100000000, 0.0007723400000000 ] - [ -0.0060652400000000, 0.0009072100000000, -0.0002421100000000 ] - [ -0.0064358200000000, -0.0018260100000000, 0.0007723400000000 ] - [ 0.0214634200000000, -0.0135863700000000, -0.0100846200000000 ] - [ 0.0042285500000000, 0.0000606800000000, -0.0008227300000000 ] - [ 0.0214634200000000, 0.0135863700000000, -0.0100846200000000 ] - [ 0.0042285500000000, -0.0000606800000000, -0.0008227300000000 ] - [ 0.0067970200000000, 0.0000000000000000, -0.0005169700000000 ] - [ 0.0039153800000000, 0.0000000000000000, -0.0009362500000000 ] - [ 0.0047148700000000, 0.0000229900000000, 0.0009984500000000 ] - [ 0.0054628400000000, -0.0001203200000000, 0.0002786700000000 ] - [ 0.0047148700000000, -0.0000229900000000, 0.0009984500000000 ] - [ 0.0054628400000000, 0.0001203200000000, 0.0002786700000000 ] - [ 0.0047752800000000, 0.0000000000000000, 0.0008425400000000 ] - [ 0.0054535000000000, 0.0000000000000000, 0.0004197300000000 ] - [ -0.0783481300000000, 0.0000000000000000, 0.0274468600000000 ] - [ -0.0092654200000000, 0.0000000000000000, 0.0011651900000000 ] - [ -0.0108033000000000, 0.0008329000000000, 0.0022063200000000 ] - [ -0.0092360100000000, 0.0001218300000000, 0.0012022900000000 ] - [ -0.0108033000000000, -0.0008329000000000, 0.0022063200000000 ] - [ -0.0092360100000000, -0.0001218300000000, 0.0012022900000000 ] - [ 0.0015827500000000, -0.0003006900000000, -0.0000792100000000 ] - [ 0.0013217000000000, 0.0002404500000000, 0.0009269400000000 ] - [ 0.0015827500000000, 0.0003006900000000, -0.0000792100000000 ] - [ 0.0013217000000000, -0.0002404500000000, 0.0009269400000000 ] - [ 0.0015881900000000, 0.0000000000000000, 0.0000247000000000 ] - [ 0.0011349800000000, 0.0000000000000000, 0.0006356600000000 ] - [ 0.0092729000000000, -0.0000241100000000, -0.0002691800000000 ] - [ 0.0087777800000000, 0.0000160200000000, -0.0006666500000000 ] - [ 0.0092729000000000, 0.0000241100000000, -0.0002691800000000 ] - [ 0.0087777800000000, -0.0000160200000000, -0.0006666500000000 ] - [ 0.0092777400000000, 0.0000000000000000, -0.0002177300000000 ] - [ 0.0087831700000000, 0.0000000000000000, -0.0003307400000000 ] - [ 0.0129586300000000, -0.0030292200000000, 0.0026907400000000 ] - [ 0.0095482600000000, 0.0001196200000000, 0.0002306700000000 ] - [ 0.0129586300000000, 0.0030292200000000, 0.0026907400000000 ] - [ 0.0095482600000000, -0.0001196200000000, 0.0002306700000000 ] - [ 0.0087798400000000, 0.0000000000000000, 0.0004332900000000 ] - [ 0.0100504200000000, 0.0000000000000000, 0.0004677300000000 ] - [ 0.0101370700000000, -0.0002560100000000, -0.0012549000000000 ] - [ 0.0164747800000000, 0.0048585200000000, -0.0012169700000000 ] - [ 0.0101370700000000, 0.0002560100000000, -0.0012549000000000 ] - [ 0.0164747800000000, -0.0048585200000000, -0.0012169700000000 ] - [ 0.0106436800000000, 0.0000000000000000, -0.0011959300000000 ] - [ 0.0092694200000000, 0.0000000000000000, -0.0009701700000000 ] - [ 0.0017173400000000, 0.0000000000000000, -0.0057302200000000 ] - [ -0.0084595900000000, 0.0000000000000000, -0.0000093700000000 ] - [ -0.0060396300000000, 0.0030141100000000, -0.0008052800000000 ] - [ -0.0082085900000000, -0.0003232000000000, 0.0002485600000000 ] - [ -0.0060396300000000, -0.0030141100000000, -0.0008052800000000 ] - [ -0.0082085900000000, 0.0003232000000000, 0.0002485600000000 ] - [ -0.0098037500000000, 0.0000000000000000, -0.0013663500000000 ] - [ -0.0098025300000000, 0.0000000000000000, -0.0014454900000000 ] - [ -0.0097997200000000, 0.0000020500000000, -0.0013881600000000 ] - [ -0.0097984600000000, -0.0001125700000000, -0.0013898300000000 ] - [ -0.0097997200000000, -0.0000020500000000, -0.0013881600000000 ] - [ -0.0097984600000000, 0.0001125700000000, -0.0013898300000000 ] - [ -0.0007854200000000, 0.0000081800000000, -0.0021571600000000 ] - [ 0.0017486400000000, -0.0000257200000000, -0.0002861100000000 ] - [ -0.0007854200000000, -0.0000081800000000, -0.0021571600000000 ] - [ 0.0017486400000000, 0.0000257200000000, -0.0002861100000000 ] - [ 0.0006337800000000, 0.0000000000000000, -0.0007575800000000 ] - [ 0.0018897100000000, 0.0000000000000000, -0.0002408100000000 ] - [ -0.0009141600000000, 0.0000000000000000, 0.0010544100000000 ] - [ 0.0002683500000000, 0.0000000000000000, -0.0002189700000000 ] - [ -0.0006967400000000, 0.0001932200000000, 0.0010318100000000 ] - [ -0.0010507800000000, -0.0003592800000000, -0.0000090100000000 ] - [ -0.0006967400000000, -0.0001932200000000, 0.0010318100000000 ] - [ -0.0010507800000000, 0.0003592800000000, -0.0000090100000000 ] - [ -0.0023688200000000, 0.0000000000000000, -0.0010735100000000 ] - [ -0.0008010800000000, 0.0000000000000000, -0.0007238600000000 ] - [ -0.0019138200000000, -0.0002215700000000, -0.0006398500000000 ] - [ -0.0008247600000000, -0.0000373000000000, -0.0007002900000000 ] - [ -0.0019138200000000, 0.0002215700000000, -0.0006398500000000 ] - [ -0.0008247600000000, 0.0000373000000000, -0.0007002900000000 ] - [ 0.0094837000000000, 0.0000692200000000, 0.0010178800000000 ] - [ 0.0099527700000000, -0.0000063500000000, 0.0013387100000000 ] - [ 0.0094837000000000, -0.0000692200000000, 0.0010178800000000 ] - [ 0.0099527700000000, 0.0000063500000000, 0.0013387100000000 ] - [ 0.0095277000000000, 0.0000000000000000, 0.0010818600000000 ] - [ 0.0099352700000000, 0.0000000000000000, 0.0013356800000000 ] - [ -0.0092619700000000, 0.0000000000000000, 0.0001422200000000 ] - [ -0.0087355000000000, 0.0000000000000000, 0.0000911400000000 ] - [ -0.0091894600000000, -0.0000584300000000, 0.0000741300000000 ] - [ -0.0087331000000000, 0.0000071300000000, 0.0001519900000000 ] - [ -0.0091894600000000, 0.0000584300000000, 0.0000741300000000 ] - [ -0.0087331000000000, -0.0000071300000000, 0.0001519900000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0012413200000000, 0.0000978500000000, 0.0026115000000000 ] - [ -0.0004764700000000, 0.0001670300000000, 0.0015640000000000 ] - [ -0.0012413200000000, -0.0000978500000000, 0.0026115000000000 ] - [ -0.0004764700000000, -0.0001670300000000, 0.0015640000000000 ] - [ -0.0012085600000000, 0.0000000000000000, 0.0023072500000000 ] - [ -0.0005779000000000, 0.0000000000000000, 0.0016703000000000 ] - [ 0.0005569300000000, 0.0000000000000000, -0.0031072600000000 ] - [ 0.0011537100000000, 0.0000000000000000, -0.0018289900000000 ] - [ 0.0007247900000000, 0.0000332500000000, -0.0025306400000000 ] - [ 0.0010990600000000, -0.0000279300000000, -0.0017876500000000 ] - [ 0.0007247900000000, -0.0000332500000000, -0.0025306400000000 ] - [ 0.0010990600000000, 0.0000279300000000, -0.0017876500000000 ] - [ -0.0021212200000000, 0.0007803900000000, -0.0020271100000000 ] - [ -0.0001955900000000, 0.0000280800000000, -0.0021059600000000 ] - [ -0.0021212200000000, -0.0007803900000000, -0.0020271100000000 ] - [ -0.0001955900000000, -0.0000280800000000, -0.0021059600000000 ] - [ -0.0015893300000000, 0.0000000000000000, -0.0016931800000000 ] - [ -0.0001826700000000, 0.0000000000000000, -0.0021181200000000 ] - [ 0.0023503700000000, 0.0000000000000000, 0.0016925100000000 ] - [ -0.0007031000000000, 0.0000000000000000, 0.0024753700000000 ] - [ 0.0017071900000000, 0.0000140300000000, 0.0017832800000000 ] - [ 0.0000668200000000, -0.0002340400000000, 0.0024823500000000 ] - [ 0.0017071900000000, -0.0000140300000000, 0.0017832800000000 ] - [ 0.0000668200000000, 0.0002340400000000, 0.0024823500000000 ] - [ -0.0054577100000000, 0.0000000000000000, -0.0009894400000000 ] - [ -0.0046173800000000, 0.0000000000000000, -0.0006625200000000 ] - [ -0.0055023500000000, -0.0001377300000000, -0.0005488700000000 ] - [ -0.0046016000000000, -0.0000131600000000, -0.0006099500000000 ] - [ -0.0055023500000000, 0.0001377300000000, -0.0005488700000000 ] - [ -0.0046016000000000, 0.0000131600000000, -0.0006099500000000 ] - [ -0.0044116200000000, 0.0000000000000000, 0.0023135600000000 ] - [ -0.0045169400000000, 0.0000000000000000, 0.0007016800000000 ] - [ -0.0041801300000000, 0.0009157400000000, 0.0010558700000000 ] - [ -0.0038139200000000, -0.0018213900000000, 0.0000397500000000 ] - [ -0.0041801300000000, -0.0009157400000000, 0.0010558700000000 ] - [ -0.0038139200000000, 0.0018213900000000, 0.0000397500000000 ] - [ -0.0109938000000000, 0.0129915200000000, 0.0089851300000000 ] - [ 0.0060218800000000, -0.0000635900000000, 0.0000078000000000 ] - [ -0.0109938000000000, -0.0129915200000000, 0.0089851300000000 ] - [ 0.0060218800000000, 0.0000635900000000, 0.0000078000000000 ] - [ 0.0034510100000000, 0.0000000000000000, -0.0002808500000000 ] - [ 0.0063411000000000, 0.0000000000000000, 0.0001359100000000 ] - [ 0.0055371000000000, -0.0000228700000000, -0.0001844300000000 ] - [ 0.0047861100000000, 0.0001226200000000, 0.0005364600000000 ] - [ 0.0055371000000000, 0.0000228700000000, -0.0001844300000000 ] - [ 0.0047861100000000, -0.0001226200000000, 0.0005364600000000 ] - [ 0.0054759300000000, 0.0000000000000000, -0.0000396200000000 ] - [ 0.0047919300000000, 0.0000000000000000, 0.0003860300000000 ] - [ 0.0584836700000000, 0.0000000000000000, -0.0242000800000000 ] - [ -0.0102291800000000, 0.0000000000000000, 0.0014078300000000 ] - [ -0.0087118400000000, -0.0008591000000000, 0.0003643800000000 ] - [ -0.0102792400000000, -0.0001533600000000, 0.0013709100000000 ] - [ -0.0087118400000000, 0.0008591000000000, 0.0003643800000000 ] - [ -0.0102792400000000, 0.0001533600000000, 0.0013709100000000 ] - [ 0.0009338400000000, 0.0002962500000000, 0.0011107900000000 ] - [ 0.0011978200000000, -0.0002431900000000, 0.0001051900000000 ] - [ 0.0009338400000000, -0.0002962500000000, 0.0011107900000000 ] - [ 0.0011978200000000, 0.0002431900000000, 0.0001051900000000 ] - [ 0.0009289400000000, 0.0000000000000000, 0.0010097900000000 ] - [ 0.0013877800000000, 0.0000000000000000, 0.0003948500000000 ] - [ 0.0086689000000000, 0.0000006200000000, -0.0001679400000000 ] - [ 0.0091667400000000, -0.0000387600000000, 0.0002290400000000 ] - [ 0.0086689000000000, -0.0000006200000000, -0.0001679400000000 ] - [ 0.0091667400000000, 0.0000387600000000, 0.0002290400000000 ] - [ 0.0086855300000000, 0.0000000000000000, -0.0002218800000000 ] - [ 0.0091831800000000, 0.0000000000000000, -0.0001080500000000 ] - [ 0.0050065600000000, 0.0029728200000000, -0.0022294700000000 ] - [ 0.0084023700000000, -0.0001385700000000, 0.0002054300000000 ] - [ 0.0050065600000000, -0.0029728200000000, -0.0022294700000000 ] - [ 0.0084023700000000, 0.0001385700000000, 0.0002054300000000 ] - [ 0.0091860200000000, 0.0000000000000000, 0.0000059800000000 ] - [ 0.0079098600000000, 0.0000000000000000, -0.0000308500000000 ] - [ 0.0093700600000000, 0.0002288100000000, -0.0013145100000000 ] - [ 0.0029571300000000, -0.0049678900000000, -0.0013775400000000 ] - [ 0.0093700600000000, -0.0002288100000000, -0.0013145100000000 ] - [ 0.0029571300000000, 0.0049678900000000, -0.0013775400000000 ] - [ 0.0088506300000000, 0.0000000000000000, -0.0013752800000000 ] - [ 0.0102284400000000, 0.0000000000000000, -0.0016024000000000 ] - [ -0.0195475600000000, 0.0000000000000000, 0.0051969100000000 ] - [ -0.0095050100000000, 0.0000000000000000, -0.0004275400000000 ] - [ -0.0119008100000000, -0.0030442800000000, 0.0003708600000000 ] - [ -0.0097374100000000, 0.0003009300000000, -0.0006886600000000 ] - [ -0.0119008100000000, 0.0030442800000000, 0.0003708600000000 ] - [ -0.0097374100000000, -0.0003009300000000, -0.0006886600000000 ] - [ -0.0096920200000000, 0.0000000000000000, -0.0012063200000000 ] - [ -0.0096908900000000, 0.0000000000000000, -0.0011263100000000 ] - [ -0.0097155100000000, -0.0000293800000000, -0.0011852900000000 ] - [ -0.0097143100000000, 0.0000856400000000, -0.0011828600000000 ] - [ -0.0097155100000000, 0.0000293800000000, -0.0011852900000000 ] - [ -0.0097143100000000, -0.0000856400000000, -0.0011828600000000 ] - [ 0.0032866200000000, 0.0000108200000000, 0.0011454300000000 ] - [ 0.0007696300000000, 0.0000237100000000, -0.0007475500000000 ] - [ 0.0032866200000000, -0.0000108200000000, 0.0011454300000000 ] - [ 0.0007696300000000, -0.0000237100000000, -0.0007475500000000 ] - [ 0.0018878300000000, 0.0000000000000000, -0.0002760500000000 ] - [ 0.0006285200000000, 0.0000000000000000, -0.0007922400000000 ] - [ -0.0016113600000000, 0.0000000000000000, -0.0000252200000000 ] - [ -0.0027982400000000, 0.0000000000000000, 0.0012591300000000 ] - [ -0.0018216300000000, -0.0001953600000000, 0.0000016000000000 ] - [ -0.0014613800000000, 0.0003565500000000, 0.0010481600000000 ] - [ -0.0018216300000000, 0.0001953600000000, 0.0000016000000000 ] - [ -0.0014613800000000, -0.0003565500000000, 0.0010481600000000 ] - [ -0.0001545300000000, 0.0000000000000000, 0.0000222900000000 ] - [ -0.0017202500000000, 0.0000000000000000, -0.0003077800000000 ] - [ -0.0006031100000000, 0.0002177600000000, -0.0003949000000000 ] - [ -0.0016933800000000, 0.0000354200000000, -0.0003329600000000 ] - [ -0.0006031100000000, -0.0002177600000000, -0.0003949000000000 ] - [ -0.0016933800000000, -0.0000354200000000, -0.0003329600000000 ] - [ 0.0100309300000000, -0.0000937500000000, 0.0015555900000000 ] - [ 0.0095611000000000, -0.0000211000000000, 0.0012338600000000 ] - [ 0.0100309300000000, 0.0000937500000000, 0.0015555900000000 ] - [ 0.0095611000000000, 0.0000211000000000, 0.0012338600000000 ] - [ 0.0099668500000000, 0.0000000000000000, 0.0014897000000000 ] - [ 0.0095591000000000, 0.0000000000000000, 0.0012357300000000 ] - [ -0.0087020700000000, 0.0000000000000000, 0.0002909000000000 ] - [ -0.0092291300000000, 0.0000000000000000, 0.0003477700000000 ] - [ -0.0087508700000000, 0.0000352200000000, 0.0003622700000000 ] - [ -0.0092097000000000, -0.0000300200000000, 0.0002849300000000 ] - [ -0.0087508700000000, -0.0000352200000000, 0.0003622700000000 ] - [ -0.0092097000000000, 0.0000300200000000, 0.0002849300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007236100000000, 0.0001969900000000, 0.0027089100000000 ] - [ -0.0009784500000000, 0.0000968600000000, 0.0021093700000000 ] - [ -0.0010573100000000, 0.0002037600000000, 0.0013367300000000 ] - [ -0.0008103000000000, 0.0001040000000000, 0.0019402400000000 ] - [ -0.0008942000000000, -0.0004301100000000, 0.0020194900000000 ] - [ -0.0008954100000000, -0.0002044900000000, 0.0020223800000000 ] - [ 0.0008922800000000, 0.0015866000000000, -0.0020172600000000 ] - [ 0.0008938700000000, 0.0000776000000000, -0.0020224200000000 ] - [ 0.0002637800000000, -0.0007214300000000, -0.0011898100000000 ] - [ 0.0009336500000000, -0.0000332000000000, -0.0019923800000000 ] - [ 0.0015192700000000, -0.0007177500000000, -0.0028497800000000 ] - [ 0.0008508700000000, -0.0000297100000000, -0.0020555000000000 ] - [ -0.0004997400000000, 0.0051525100000000, -0.0044469000000000 ] - [ -0.0007920300000000, 0.0000809900000000, -0.0020021800000000 ] - [ -0.0013444000000000, 0.0053091500000000, 0.0005885000000000 ] - [ -0.0009982500000000, 0.0000848700000000, -0.0020421600000000 ] - [ -0.0008895300000000, -0.0014955300000000, -0.0020317900000000 ] - [ -0.0008963900000000, -0.0001510200000000, -0.0020202600000000 ] - [ 0.0008921100000000, 0.0002627700000000, 0.0020217800000000 ] - [ 0.0008872900000000, 0.0035047300000000, 0.0019908900000000 ] - [ 0.0004193100000000, -0.0000775500000000, 0.0021823700000000 ] - [ 0.0018269500000000, -0.0007120200000000, 0.0023570200000000 ] - [ 0.0013601600000000, -0.0000725300000000, 0.0018639700000000 ] - [ -0.0000260600000000, -0.0007152200000000, 0.0016857500000000 ] - [ -0.0051261700000000, 0.0009262600000000, -0.0003913000000000 ] - [ -0.0051254400000000, 0.0001148300000000, -0.0004012400000000 ] - [ -0.0050140900000000, -0.0004426000000000, -0.0006395600000000 ] - [ -0.0050963800000000, -0.0000660200000000, -0.0004728000000000 ] - [ -0.0052337300000000, -0.0004464800000000, -0.0001735900000000 ] - [ -0.0051573900000000, -0.0000658200000000, -0.0003374700000000 ] - [ -0.0051270800000000, 0.0047518600000000, 0.0003983700000000 ] - [ -0.0051446600000000, 0.0023715200000000, 0.0004073700000000 ] - [ -0.0081720200000000, -0.0030188900000000, -0.0006119100000000 ] - [ -0.0041328200000000, -0.0010231200000000, 0.0004508500000000 ] - [ -0.0020880300000000, -0.0030269700000000, 0.0014115500000000 ] - [ -0.0061260300000000, -0.0010547900000000, 0.0003718400000000 ] - [ -0.0011307600000000, 0.0132726400000000, 0.0070331900000000 ] - [ 0.0049661400000000, -0.0000375900000000, -0.0004470300000000 ] - [ 0.0122043600000000, 0.0140953800000000, -0.0083921300000000 ] - [ 0.0052749600000000, -0.0000362200000000, -0.0003671700000000 ] - [ 0.0051189700000000, -0.0119183100000000, -0.0003944600000000 ] - [ 0.0051179800000000, -0.0002784400000000, -0.0004036400000000 ] - [ 0.0052702900000000, 0.0000957500000000, 0.0002515900000000 ] - [ 0.0049430000000000, 0.0002688300000000, 0.0004094300000000 ] - [ 0.0049771300000000, 0.0000966100000000, 0.0005643200000000 ] - [ 0.0053140100000000, 0.0002702200000000, 0.0004006800000000 ] - [ 0.0051222900000000, -0.0002771300000000, 0.0004039200000000 ] - [ 0.0051262900000000, -0.0006621700000000, 0.0004029200000000 ] - [ -0.0104990200000000, -0.0757513300000000, 0.0016917000000000 ] - [ -0.0097447900000000, 0.0000065700000000, 0.0012851500000000 ] - [ -0.0106153300000000, 0.0089447200000000, 0.0016226600000000 ] - [ -0.0098925300000000, 0.0002633900000000, 0.0013487200000000 ] - [ -0.0089232900000000, 0.0088758500000000, 0.0009664400000000 ] - [ -0.0096174800000000, 0.0002917900000000, 0.0012229700000000 ] - [ 0.0010664200000000, -0.0002826300000000, 0.0006279000000000 ] - [ 0.0013830200000000, -0.0001170600000000, 0.0005877100000000 ] - [ 0.0014547700000000, -0.0002813700000000, 0.0004036500000000 ] - [ 0.0011353400000000, -0.0001192700000000, 0.0004539200000000 ] - [ 0.0012620400000000, 0.0005642700000000, 0.0005163100000000 ] - [ 0.0012590100000000, 0.0002087400000000, 0.0005166300000000 ] - [ 0.0089276400000000, -0.0000550300000000, -0.0002330400000000 ] - [ 0.0090372500000000, -0.0002342800000000, -0.0008295100000000 ] - [ 0.0090162300000000, -0.0000318900000000, -0.0002046300000000 ] - [ 0.0089031500000000, -0.0002139900000000, 0.0003902000000000 ] - [ 0.0089828600000000, 0.0001235900000000, -0.0002208500000000 ] - [ 0.0089809600000000, 0.0003148500000000, -0.0002198700000000 ] - [ 0.0016282100000000, 0.0019087800000000, -0.0023346100000000 ] - [ 0.0092799000000000, -0.0003053200000000, 0.0000791800000000 ] - [ 0.0163311900000000, 0.0019165200000000, 0.0027879500000000 ] - [ 0.0086672800000000, -0.0002842700000000, 0.0003575700000000 ] - [ 0.0089882900000000, 0.0010948800000000, 0.0002213700000000 ] - [ 0.0089858100000000, 0.0003801300000000, 0.0002213000000000 ] - [ 0.0095176900000000, -0.0005995600000000, -0.0009933300000000 ] - [ 0.0146803900000000, 0.0015346900000000, -0.0017448000000000 ] - [ 0.0100026400000000, -0.0005716400000000, -0.0015801300000000 ] - [ 0.0048550800000000, 0.0015278000000000, -0.0008331700000000 ] - [ 0.0097489700000000, 0.0027614400000000, -0.0012866200000000 ] - [ 0.0097439400000000, 0.0007734600000000, -0.0012836100000000 ] - [ -0.0089899800000000, -0.0053252600000000, -0.0002100000000000 ] - [ -0.0089765100000000, 0.0000086000000000, -0.0002190900000000 ] - [ -0.0038641500000000, 0.0110036700000000, -0.0004758000000000 ] - [ -0.0091915600000000, 0.0001452400000000, -0.0003994800000000 ] - [ -0.0140607700000000, 0.0109837300000000, 0.0000404900000000 ] - [ -0.0087403100000000, 0.0001723400000000, -0.0000356500000000 ] - [ -0.0097476000000000, -0.0001583900000000, -0.0012870200000000 ] - [ -0.0097480500000000, -0.0001583000000000, -0.0012872800000000 ] - [ -0.0096583100000000, 0.0000985800000000, -0.0012556100000000 ] - [ -0.0097736600000000, 0.0000979500000000, -0.0012324100000000 ] - [ -0.0098563800000000, 0.0001262700000000, -0.0013186900000000 ] - [ -0.0097421800000000, 0.0001268200000000, -0.0013426400000000 ] - [ 0.0010788900000000, 0.0013727100000000, 0.0062631800000000 ] - [ 0.0012411300000000, -0.0000329000000000, -0.0005169400000000 ] - [ 0.0014165400000000, 0.0013569600000000, -0.0073425700000000 ] - [ 0.0012803700000000, -0.0000314900000000, -0.0005153300000000 ] - [ 0.0012569700000000, 0.0011235200000000, -0.0005224300000000 ] - [ 0.0012624800000000, 0.0000012300000000, -0.0005148100000000 ] - [ -0.0012584400000000, -0.0004227500000000, 0.0005187200000000 ] - [ -0.0012521800000000, -0.0004078100000000, 0.0005083700000000 ] - [ -0.0004874900000000, 0.0005696600000000, 0.0009897100000000 ] - [ -0.0018656700000000, 0.0003340500000000, 0.0007133100000000 ] - [ -0.0020271900000000, 0.0005729200000000, 0.0000491700000000 ] - [ -0.0006541100000000, 0.0003412300000000, 0.0003172800000000 ] - [ -0.0012657200000000, -0.0008986000000000, -0.0005333000000000 ] - [ -0.0012581200000000, -0.0000727800000000, -0.0005174000000000 ] - [ -0.0010022700000000, 0.0004448300000000, 0.0000293000000000 ] - [ -0.0012581900000000, 0.0000638800000000, -0.0004660200000000 ] - [ -0.0015171000000000, 0.0004493800000000, -0.0010608500000000 ] - [ -0.0012558400000000, 0.0000660100000000, -0.0005707700000000 ] - [ 0.0098377800000000, -0.0002080300000000, 0.0016791600000000 ] - [ 0.0097653700000000, -0.0000376700000000, 0.0012954000000000 ] - [ 0.0096750200000000, -0.0001846900000000, 0.0008898700000000 ] - [ 0.0097507400000000, -0.0000102800000000, 0.0012783700000000 ] - [ 0.0097467400000000, 0.0004934300000000, 0.0012849100000000 ] - [ 0.0097481700000000, 0.0000332100000000, 0.0012864000000000 ] - [ -0.0089837500000000, -0.0003009100000000, 0.0002195100000000 ] - [ -0.0089810800000000, -0.0000970600000000, 0.0002197700000000 ] - [ -0.0091653100000000, 0.0001651900000000, 0.0000284100000000 ] - [ -0.0089906000000000, 0.0000646000000000, 0.0001999200000000 ] - [ -0.0087792000000000, 0.0001895200000000, 0.0004074800000000 ] - [ -0.0089487900000000, 0.0000879300000000, 0.0002375200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0015184700000000, 0.0002863400000000, 0.0017479700000000 ] - [ -0.0005193400000000, 0.0001827300000000, 0.0016678300000000 ] - [ -0.0015184700000000, -0.0002863400000000, 0.0017479700000000 ] - [ -0.0005193400000000, -0.0001827300000000, 0.0016678300000000 ] - [ -0.0011184200000000, 0.0000000000000000, 0.0020193800000000 ] - [ -0.0006953900000000, 0.0000000000000000, 0.0017272200000000 ] - [ 0.0014698900000000, 0.0000000000000000, -0.0033111000000000 ] - [ 0.0008562100000000, 0.0000000000000000, -0.0019705500000000 ] - [ 0.0012027400000000, 0.0003936500000000, -0.0028329900000000 ] - [ 0.0008530700000000, 0.0000346400000000, -0.0019337500000000 ] - [ 0.0012027400000000, -0.0003936500000000, -0.0028329900000000 ] - [ 0.0008530700000000, -0.0000346400000000, -0.0019337500000000 ] - [ -0.0018950600000000, -0.0018664600000000, 0.0019869900000000 ] - [ -0.0007779000000000, -0.0000182600000000, -0.0020409700000000 ] - [ -0.0018950600000000, 0.0018664600000000, 0.0019869900000000 ] - [ -0.0007779000000000, 0.0000182600000000, -0.0020409700000000 ] - [ -0.0011555800000000, 0.0000000000000000, -0.0016518500000000 ] - [ -0.0008271700000000, 0.0000000000000000, -0.0020360100000000 ] - [ 0.0018983300000000, 0.0000000000000000, 0.0019259700000000 ] - [ -0.0004656600000000, 0.0000000000000000, 0.0053017600000000 ] - [ 0.0014820200000000, -0.0000170800000000, 0.0021243300000000 ] - [ 0.0001294400000000, 0.0003515200000000, 0.0023383100000000 ] - [ 0.0014820200000000, 0.0000170800000000, 0.0021243300000000 ] - [ 0.0001294400000000, -0.0003515200000000, 0.0023383100000000 ] - [ -0.0043470200000000, 0.0000000000000000, -0.0035099800000000 ] - [ -0.0049254100000000, 0.0000000000000000, -0.0006210800000000 ] - [ -0.0050320800000000, -0.0003305400000000, -0.0011633800000000 ] - [ -0.0049291200000000, 0.0000023100000000, -0.0006113000000000 ] - [ -0.0050320800000000, 0.0003305400000000, -0.0011633800000000 ] - [ -0.0049291200000000, -0.0000023100000000, -0.0006113000000000 ] - [ -0.0050361900000000, 0.0000000000000000, 0.0038641400000000 ] - [ -0.0042614000000000, 0.0000000000000000, 0.0017810900000000 ] - [ -0.0051734700000000, -0.0014021100000000, 0.0024271900000000 ] - [ -0.0046367200000000, -0.0004681800000000, 0.0007869900000000 ] - [ -0.0051734700000000, 0.0014021100000000, 0.0024271900000000 ] - [ -0.0046367200000000, 0.0004681800000000, 0.0007869900000000 ] - [ -0.0033916600000000, 0.0086879700000000, 0.0127565600000000 ] - [ 0.0053645800000000, -0.0001044600000000, -0.0001633100000000 ] - [ -0.0033916600000000, -0.0086879700000000, 0.0127565600000000 ] - [ 0.0053645800000000, 0.0001044600000000, -0.0001633100000000 ] - [ 0.0035713300000000, 0.0000000000000000, 0.0005685000000000 ] - [ 0.0054233500000000, 0.0000000000000000, -0.0001863000000000 ] - [ 0.0053160800000000, 0.0000644000000000, -0.0001800900000000 ] - [ 0.0052057300000000, 0.0000273000000000, -0.0003816500000000 ] - [ 0.0053160800000000, -0.0000644000000000, -0.0001800900000000 ] - [ 0.0052057300000000, -0.0000273000000000, -0.0003816500000000 ] - [ 0.0054188700000000, 0.0000000000000000, -0.0003182200000000 ] - [ 0.0049145700000000, 0.0000000000000000, 0.0000818000000000 ] - [ 0.0160344400000000, 0.0000000000000000, -0.0505434500000000 ] - [ -0.0098695200000000, 0.0000000000000000, 0.0012530000000000 ] - [ -0.0088309800000000, -0.0003461000000000, -0.0000528100000000 ] - [ -0.0098428500000000, -0.0000765600000000, 0.0012528000000000 ] - [ -0.0088309800000000, 0.0003461000000000, -0.0000528100000000 ] - [ -0.0098428500000000, 0.0000765600000000, 0.0012528000000000 ] - [ 0.0009175600000000, 0.0001330300000000, 0.0008989500000000 ] - [ 0.0015887100000000, 0.0002468000000000, 0.0009827400000000 ] - [ 0.0009175600000000, -0.0001330300000000, 0.0008989500000000 ] - [ 0.0015887100000000, -0.0002468000000000, 0.0009827400000000 ] - [ 0.0006632700000000, 0.0000000000000000, 0.0011892100000000 ] - [ 0.0013750300000000, 0.0000000000000000, 0.0005968600000000 ] - [ 0.0088484400000000, -0.0000235700000000, -0.0000985400000000 ] - [ 0.0087786500000000, -0.0001788600000000, 0.0007351900000000 ] - [ 0.0088484400000000, 0.0000235700000000, -0.0000985400000000 ] - [ 0.0087786500000000, 0.0001788600000000, 0.0007351900000000 ] - [ 0.0088277700000000, 0.0000000000000000, -0.0000439600000000 ] - [ 0.0089362200000000, 0.0000000000000000, 0.0000452600000000 ] - [ 0.0132502500000000, -0.0022590400000000, -0.0006290200000000 ] - [ 0.0088480300000000, -0.0000966100000000, 0.0000609800000000 ] - [ 0.0132502500000000, 0.0022590400000000, -0.0006290200000000 ] - [ 0.0088480300000000, 0.0000966100000000, 0.0000609800000000 ] - [ 0.0085753500000000, 0.0000000000000000, -0.0002576500000000 ] - [ 0.0088408700000000, 0.0000000000000000, 0.0000138000000000 ] - [ 0.0097854300000000, 0.0002781700000000, -0.0018451900000000 ] - [ 0.0098436600000000, -0.0004659800000000, -0.0024902900000000 ] - [ 0.0097854300000000, -0.0002781700000000, -0.0018451900000000 ] - [ 0.0098436600000000, 0.0004659800000000, -0.0024902900000000 ] - [ 0.0098323600000000, 0.0000000000000000, -0.0019668600000000 ] - [ 0.0100656100000000, 0.0000000000000000, -0.0015413800000000 ] - [ -0.0173858000000000, 0.0000000000000000, 0.0005795700000000 ] - [ -0.0091179000000000, 0.0000000000000000, -0.0004783400000000 ] - [ -0.0122978600000000, -0.0034155500000000, 0.0003417800000000 ] - [ -0.0092874700000000, 0.0001181400000000, -0.0004055600000000 ] - [ -0.0122978600000000, 0.0034155500000000, 0.0003417800000000 ] - [ -0.0092874700000000, -0.0001181400000000, -0.0004055600000000 ] - [ -0.0095866500000000, 0.0000000000000000, -0.0009663300000000 ] - [ -0.0096672900000000, 0.0000000000000000, -0.0009667300000000 ] - [ -0.0096529500000000, 0.0000414900000000, -0.0010458400000000 ] - [ -0.0096559100000000, 0.0000183100000000, -0.0010460600000000 ] - [ -0.0096529500000000, -0.0000414900000000, -0.0010458400000000 ] - [ -0.0096559100000000, -0.0000183100000000, -0.0010460600000000 ] - [ 0.0004809800000000, 0.0029236800000000, 0.0036673100000000 ] - [ 0.0010716400000000, 0.0000238100000000, -0.0006806400000000 ] - [ 0.0004809800000000, -0.0029236800000000, 0.0036673100000000 ] - [ 0.0010716400000000, -0.0000238100000000, -0.0006806400000000 ] - [ 0.0015108700000000, 0.0000000000000000, -0.0006547900000000 ] - [ 0.0010289100000000, 0.0000000000000000, -0.0006962800000000 ] - [ -0.0012740500000000, 0.0000000000000000, 0.0001538300000000 ] - [ -0.0034201500000000, 0.0000000000000000, 0.0007721300000000 ] - [ -0.0010446100000000, 0.0002009800000000, 0.0003433200000000 ] - [ -0.0021017400000000, 0.0004830900000000, 0.0005144200000000 ] - [ -0.0010446100000000, -0.0002009800000000, 0.0003433200000000 ] - [ -0.0021017400000000, -0.0004830900000000, 0.0005144200000000 ] - [ 0.0001640100000000, 0.0000000000000000, 0.0035744500000000 ] - [ -0.0015091200000000, 0.0000000000000000, -0.0003784800000000 ] - [ -0.0008077400000000, 0.0004321400000000, 0.0000564900000000 ] - [ -0.0014588100000000, 0.0000112400000000, -0.0003917400000000 ] - [ -0.0008077400000000, -0.0004321400000000, 0.0000564900000000 ] - [ -0.0014588100000000, -0.0000112400000000, -0.0003917400000000 ] - [ 0.0100272800000000, -0.0004105200000000, 0.0019952500000000 ] - [ 0.0097040600000000, -0.0000222100000000, 0.0013273400000000 ] - [ 0.0100272800000000, 0.0004105200000000, 0.0019952500000000 ] - [ 0.0097040600000000, 0.0000222100000000, 0.0013273400000000 ] - [ 0.0099521600000000, 0.0000000000000000, 0.0016562900000000 ] - [ 0.0096966800000000, 0.0000000000000000, 0.0013101900000000 ] - [ -0.0089875800000000, 0.0000000000000000, 0.0013039000000000 ] - [ -0.0090911100000000, 0.0000000000000000, 0.0003567400000000 ] - [ -0.0089035200000000, -0.0000084800000000, 0.0006674800000000 ] - [ -0.0090974200000000, 0.0000065300000000, 0.0003250100000000 ] - [ -0.0089035200000000, 0.0000084800000000, 0.0006674800000000 ] - [ -0.0090974200000000, -0.0000065300000000, 0.0003250100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002726500000000, -0.0002879000000000, 0.0023017400000000 ] - [ -0.0012631700000000, -0.0001858300000000, 0.0023759500000000 ] - [ -0.0002726500000000, 0.0002879000000000, 0.0023017400000000 ] - [ -0.0012631700000000, 0.0001858300000000, 0.0023759500000000 ] - [ -0.0006733200000000, 0.0000000000000000, 0.0020245600000000 ] - [ -0.0010919500000000, 0.0000000000000000, 0.0023133200000000 ] - [ 0.0003179700000000, 0.0000000000000000, -0.0007416100000000 ] - [ 0.0009350100000000, 0.0000000000000000, -0.0020712000000000 ] - [ 0.0005806000000000, -0.0003980300000000, -0.0012182800000000 ] - [ 0.0009338300000000, -0.0000388700000000, -0.0021114200000000 ] - [ 0.0005806000000000, 0.0003980300000000, -0.0012182800000000 ] - [ 0.0009338300000000, 0.0000388700000000, -0.0021114200000000 ] - [ 0.0000285100000000, 0.0016774800000000, -0.0058439400000000 ] - [ -0.0010048600000000, 0.0000142900000000, -0.0020039400000000 ] - [ 0.0000285100000000, -0.0016774800000000, -0.0058439400000000 ] - [ -0.0010048600000000, -0.0000142900000000, -0.0020039400000000 ] - [ -0.0006364200000000, 0.0000000000000000, -0.0023844200000000 ] - [ -0.0009579600000000, 0.0000000000000000, -0.0020047200000000 ] - [ -0.0001052000000000, 0.0000000000000000, 0.0021168000000000 ] - [ 0.0021116300000000, 0.0000000000000000, -0.0014291800000000 ] - [ 0.0003074500000000, 0.0000121600000000, 0.0019191900000000 ] - [ 0.0016519700000000, -0.0003550300000000, 0.0017056300000000 ] - [ 0.0003074500000000, -0.0000121600000000, 0.0019191900000000 ] - [ 0.0016519700000000, 0.0003550300000000, 0.0017056300000000 ] - [ -0.0058986000000000, 0.0000000000000000, 0.0026846600000000 ] - [ -0.0053197800000000, 0.0000000000000000, -0.0001844500000000 ] - [ -0.0052196300000000, 0.0003274300000000, 0.0003493900000000 ] - [ -0.0053189000000000, -0.0000018900000000, -0.0002016800000000 ] - [ -0.0052196300000000, -0.0003274300000000, 0.0003493900000000 ] - [ -0.0053189000000000, 0.0000018900000000, -0.0002016800000000 ] - [ -0.0052000900000000, 0.0000000000000000, -0.0030611300000000 ] - [ -0.0059762800000000, 0.0000000000000000, -0.0009685300000000 ] - [ -0.0050626000000000, 0.0014079200000000, -0.0015981800000000 ] - [ -0.0056120700000000, 0.0004660000000000, 0.0000313900000000 ] - [ -0.0050626000000000, -0.0014079200000000, -0.0015981800000000 ] - [ -0.0056120700000000, -0.0004660000000000, 0.0000313900000000 ] - [ 0.0137943500000000, -0.0089387900000000, -0.0134667300000000 ] - [ 0.0048897800000000, 0.0001051400000000, -0.0006493500000000 ] - [ 0.0137943500000000, 0.0089387900000000, -0.0134667300000000 ] - [ 0.0048897800000000, -0.0001051400000000, -0.0006493500000000 ] - [ 0.0066629000000000, 0.0000000000000000, -0.0013668200000000 ] - [ 0.0048282500000000, 0.0000000000000000, -0.0006175200000000 ] - [ 0.0049362000000000, -0.0000644000000000, 0.0009878700000000 ] - [ 0.0050461600000000, -0.0000269300000000, 0.0011923400000000 ] - [ 0.0049362000000000, 0.0000644000000000, 0.0009878700000000 ] - [ 0.0050461600000000, 0.0000269300000000, 0.0011923400000000 ] - [ 0.0048295300000000, 0.0000000000000000, 0.0011199100000000 ] - [ 0.0053335500000000, 0.0000000000000000, 0.0007221800000000 ] - [ -0.0356075600000000, 0.0000000000000000, 0.0527445400000000 ] - [ -0.0096265100000000, 0.0000000000000000, 0.0013191300000000 ] - [ -0.0106730300000000, 0.0003101600000000, 0.0026164200000000 ] - [ -0.0096742000000000, 0.0000492500000000, 0.0013208500000000 ] - [ -0.0106730300000000, -0.0003101600000000, 0.0026164200000000 ] - [ -0.0096742000000000, -0.0000492500000000, 0.0013208500000000 ] - [ 0.0015964900000000, -0.0001323900000000, 0.0001399700000000 ] - [ 0.0009287700000000, -0.0002498300000000, 0.0000517700000000 ] - [ 0.0015964900000000, 0.0001323900000000, 0.0001399700000000 ] - [ 0.0009287700000000, 0.0002498300000000, 0.0000517700000000 ] - [ 0.0018573000000000, 0.0000000000000000, -0.0001540500000000 ] - [ 0.0011459700000000, 0.0000000000000000, 0.0004359600000000 ] - [ 0.0090920900000000, 0.0000005400000000, -0.0003379400000000 ] - [ 0.0091627800000000, 0.0001542300000000, -0.0011671500000000 ] - [ 0.0090920900000000, -0.0000005400000000, -0.0003379400000000 ] - [ 0.0091627800000000, -0.0001542300000000, -0.0011671500000000 ] - [ 0.0091349000000000, 0.0000000000000000, -0.0003962400000000 ] - [ 0.0090282800000000, 0.0000000000000000, -0.0004843000000000 ] - [ 0.0046949100000000, 0.0022342400000000, 0.0010487500000000 ] - [ 0.0090931700000000, 0.0000725500000000, 0.0003747700000000 ] - [ 0.0046949100000000, -0.0022342400000000, 0.0010487500000000 ] - [ 0.0090931700000000, -0.0000725500000000, 0.0003747700000000 ] - [ 0.0093902700000000, 0.0000000000000000, 0.0006939500000000 ] - [ 0.0091232700000000, 0.0000000000000000, 0.0004244900000000 ] - [ 0.0097257300000000, -0.0003086000000000, -0.0007271600000000 ] - [ 0.0096832900000000, 0.0004457200000000, -0.0000840700000000 ] - [ 0.0097257300000000, 0.0003086000000000, -0.0007271600000000 ] - [ 0.0096832900000000, -0.0004457200000000, -0.0000840700000000 ] - [ 0.0096529000000000, 0.0000000000000000, -0.0006106500000000 ] - [ 0.0094332100000000, 0.0000000000000000, -0.0010314600000000 ] - [ -0.0005516100000000, 0.0000000000000000, -0.0009841100000000 ] - [ -0.0088492300000000, 0.0000000000000000, 0.0000376500000000 ] - [ -0.0056667400000000, 0.0033659900000000, -0.0007980600000000 ] - [ -0.0086558500000000, -0.0001411800000000, -0.0000316800000000 ] - [ -0.0056667400000000, -0.0033659900000000, -0.0007980600000000 ] - [ -0.0086558500000000, 0.0001411800000000, -0.0000316800000000 ] - [ -0.0099059300000000, 0.0000000000000000, -0.0016036000000000 ] - [ -0.0098273200000000, 0.0000000000000000, -0.0016039700000000 ] - [ -0.0098601200000000, -0.0000686900000000, -0.0015259000000000 ] - [ -0.0098588700000000, -0.0000447700000000, -0.0015260900000000 ] - [ -0.0098601200000000, 0.0000686900000000, -0.0015259000000000 ] - [ -0.0098588700000000, 0.0000447700000000, -0.0015260900000000 ] - [ 0.0020464300000000, -0.0029626200000000, -0.0047380300000000 ] - [ 0.0014447600000000, -0.0000258500000000, -0.0003528500000000 ] - [ 0.0020464300000000, 0.0029626200000000, -0.0047380300000000 ] - [ 0.0014447600000000, 0.0000258500000000, -0.0003528500000000 ] - [ 0.0010140000000000, 0.0000000000000000, -0.0003731200000000 ] - [ 0.0014899600000000, 0.0000000000000000, -0.0003357600000000 ] - [ -0.0012485100000000, 0.0000000000000000, 0.0008743800000000 ] - [ 0.0008847000000000, 0.0000000000000000, 0.0002637400000000 ] - [ -0.0014763700000000, -0.0002033000000000, 0.0006859000000000 ] - [ -0.0004248700000000, -0.0004800500000000, 0.0005179700000000 ] - [ -0.0014763700000000, 0.0002033000000000, 0.0006859000000000 ] - [ -0.0004248700000000, 0.0004800500000000, 0.0005179700000000 ] - [ -0.0026603000000000, 0.0000000000000000, -0.0045582000000000 ] - [ -0.0010134600000000, 0.0000000000000000, -0.0006524800000000 ] - [ -0.0017048700000000, -0.0004304900000000, -0.0010877800000000 ] - [ -0.0010613200000000, -0.0000130300000000, -0.0006416500000000 ] - [ -0.0017048700000000, 0.0004304900000000, -0.0010877800000000 ] - [ -0.0010613200000000, 0.0000130300000000, -0.0006416500000000 ] - [ 0.0094895900000000, 0.0003789400000000, 0.0005817600000000 ] - [ 0.0098089900000000, -0.0000051200000000, 0.0012454500000000 ] - [ 0.0094895900000000, -0.0003789400000000, 0.0005817600000000 ] - [ 0.0098089900000000, 0.0000051200000000, 0.0012454500000000 ] - [ 0.0095442900000000, 0.0000000000000000, 0.0009173600000000 ] - [ 0.0097966000000000, 0.0000000000000000, 0.0012613900000000 ] - [ -0.0089755600000000, 0.0000000000000000, -0.0008599500000000 ] - [ -0.0088740200000000, 0.0000000000000000, 0.0000839600000000 ] - [ -0.0090378200000000, -0.0000155300000000, -0.0002284700000000 ] - [ -0.0088453500000000, -0.0000303300000000, 0.0001129700000000 ] - [ -0.0090378200000000, 0.0000155300000000, -0.0002284700000000 ] - [ -0.0088453500000000, 0.0000303300000000, 0.0001129700000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000950900000000, 0.0000000000000000, 0.0019938300000000 ] - [ -0.0016044200000000, 0.0000000000000000, 0.0019191000000000 ] - [ -0.0004281900000000, 0.0000381000000000, 0.0022002500000000 ] - [ -0.0014787200000000, -0.0000620500000000, 0.0019825900000000 ] - [ -0.0004281900000000, -0.0000381000000000, 0.0022002500000000 ] - [ -0.0014787200000000, 0.0000620500000000, 0.0019825900000000 ] - [ 0.0060522300000000, -0.0022689700000000, -0.0005752600000000 ] - [ 0.0000029800000000, -0.0001338900000000, -0.0020140500000000 ] - [ 0.0013275400000000, 0.0000000000000000, -0.0021892000000000 ] - [ 0.0003779700000000, 0.0000000000000000, -0.0020507400000000 ] - [ 0.0060522300000000, 0.0022689700000000, -0.0005752600000000 ] - [ 0.0000029800000000, 0.0001338900000000, -0.0020140500000000 ] - [ -0.0012173700000000, 0.0000000000000000, -0.0019525900000000 ] - [ -0.0003465500000000, 0.0000000000000000, -0.0016605200000000 ] - [ -0.0012572800000000, 0.0000069100000000, -0.0019203000000000 ] - [ -0.0005659500000000, -0.0001246800000000, -0.0018495500000000 ] - [ -0.0012572800000000, -0.0000069100000000, -0.0019203000000000 ] - [ -0.0005659500000000, 0.0001246800000000, -0.0018495500000000 ] - [ 0.0070594800000000, 0.0036761200000000, 0.0040512000000000 ] - [ -0.0000036300000000, 0.0002319600000000, 0.0021249600000000 ] - [ 0.0015501500000000, 0.0000000000000000, 0.0020361800000000 ] - [ 0.0002013100000000, 0.0000000000000000, 0.0020439900000000 ] - [ 0.0070594800000000, -0.0036761200000000, 0.0040512000000000 ] - [ -0.0000036300000000, -0.0002319600000000, 0.0021249600000000 ] - [ -0.0061717900000000, 0.0009259400000000, -0.0010019600000000 ] - [ -0.0070882900000000, -0.0014836500000000, 0.0013689500000000 ] - [ -0.0057500200000000, 0.0000000000000000, -0.0004902900000000 ] - [ -0.0046626500000000, 0.0000000000000000, -0.0002483200000000 ] - [ -0.0061717900000000, -0.0009259400000000, -0.0010019600000000 ] - [ -0.0070882900000000, 0.0014836500000000, 0.0013689500000000 ] - [ -0.0030228500000000, -0.0003350700000000, 0.0018777300000000 ] - [ -0.0059192400000000, -0.0000464600000000, 0.0003000800000000 ] - [ -0.0039325600000000, 0.0000000000000000, 0.0005418100000000 ] - [ -0.0058973700000000, 0.0000000000000000, 0.0002995300000000 ] - [ -0.0030228500000000, 0.0003350700000000, 0.0018777300000000 ] - [ -0.0059192400000000, 0.0000464600000000, 0.0003000800000000 ] - [ 0.0055204500000000, 0.0000000000000000, 0.0015020200000000 ] - [ 0.0041275500000000, 0.0000000000000000, -0.0019826400000000 ] - [ 0.0048137800000000, 0.0011172700000000, 0.0005875700000000 ] - [ 0.0046941700000000, -0.0001985600000000, -0.0009649300000000 ] - [ 0.0048137800000000, -0.0011172700000000, 0.0005875700000000 ] - [ 0.0046941700000000, 0.0001985600000000, -0.0009649300000000 ] - [ 0.0228808500000000, 0.0000000000000000, -0.0249590300000000 ] - [ 0.0041933000000000, 0.0000000000000000, 0.0004819300000000 ] - [ 0.0082632800000000, -0.0013112500000000, 0.0002178500000000 ] - [ 0.0042378400000000, 0.0002404500000000, 0.0004446800000000 ] - [ 0.0082632800000000, 0.0013112500000000, 0.0002178500000000 ] - [ 0.0042378400000000, -0.0002404500000000, 0.0004446800000000 ] - [ -0.0094269000000000, -0.0002009600000000, 0.0009464400000000 ] - [ -0.0096908600000000, 0.0001166400000000, 0.0016166900000000 ] - [ -0.0094274600000000, 0.0000000000000000, 0.0006896000000000 ] - [ -0.0098838900000000, 0.0000000000000000, 0.0014012000000000 ] - [ -0.0094269000000000, 0.0002009600000000, 0.0009464400000000 ] - [ -0.0096908600000000, -0.0001166400000000, 0.0016166900000000 ] - [ -0.0534799200000000, 0.0000000000000000, 0.0282604300000000 ] - [ 0.0019013900000000, 0.0000000000000000, 0.0004865000000000 ] - [ -0.0006476500000000, -0.0005339400000000, 0.0007798900000000 ] - [ 0.0018077700000000, -0.0000177300000000, 0.0004907900000000 ] - [ -0.0006476500000000, 0.0005339400000000, 0.0007798900000000 ] - [ 0.0018077700000000, 0.0000177300000000, 0.0004907900000000 ] - [ 0.0125573000000000, 0.0000000000000000, -0.0036332000000000 ] - [ 0.0096095200000000, 0.0000000000000000, -0.0001176600000000 ] - [ 0.0085634200000000, 0.0003580200000000, -0.0004326700000000 ] - [ 0.0094567300000000, -0.0001152800000000, -0.0002052300000000 ] - [ 0.0085634200000000, -0.0003580200000000, -0.0004326700000000 ] - [ 0.0094567300000000, 0.0001152800000000, -0.0002052300000000 ] - [ 0.0082787600000000, 0.0000000000000000, -0.0001643200000000 ] - [ 0.0095366700000000, 0.0000000000000000, 0.0003623900000000 ] - [ 0.0083631300000000, -0.0003575400000000, -0.0003941000000000 ] - [ 0.0093841100000000, 0.0000726000000000, 0.0002210100000000 ] - [ 0.0083631300000000, 0.0003575400000000, -0.0003941000000000 ] - [ 0.0093841100000000, -0.0000726000000000, 0.0002210100000000 ] - [ 0.0086514000000000, 0.0000000000000000, 0.0001231200000000 ] - [ 0.0102159600000000, 0.0000000000000000, -0.0015335800000000 ] - [ 0.0090968000000000, 0.0002640300000000, -0.0008372900000000 ] - [ 0.0101857600000000, 0.0000055800000000, -0.0014841200000000 ] - [ 0.0090968000000000, -0.0002640300000000, -0.0008372900000000 ] - [ 0.0101857600000000, -0.0000055800000000, -0.0014841200000000 ] - [ -0.0082588200000000, -0.0019313400000000, -0.0037279300000000 ] - [ -0.0085953700000000, 0.0001530400000000, -0.0000090200000000 ] - [ -0.0093902100000000, 0.0000000000000000, -0.0003109400000000 ] - [ -0.0086405000000000, 0.0000000000000000, -0.0001283300000000 ] - [ -0.0082588200000000, 0.0019313400000000, -0.0037279300000000 ] - [ -0.0085953700000000, -0.0001530400000000, -0.0000090200000000 ] - [ -0.0117834000000000, -0.0001832500000000, -0.0004934200000000 ] - [ -0.0092644000000000, -0.0000262900000000, -0.0011004900000000 ] - [ -0.0103832400000000, 0.0000000000000000, -0.0015338600000000 ] - [ -0.0091282300000000, 0.0000000000000000, -0.0010568000000000 ] - [ -0.0117834000000000, 0.0001832500000000, -0.0004934200000000 ] - [ -0.0092644000000000, 0.0000262900000000, -0.0011004900000000 ] - [ 0.0032248300000000, 0.0000000000000000, -0.0024291000000000 ] - [ 0.0032355100000000, 0.0000000000000000, 0.0002303400000000 ] - [ 0.0020302700000000, -0.0007164800000000, -0.0013326500000000 ] - [ 0.0020332700000000, 0.0004882800000000, -0.0002162600000000 ] - [ 0.0020302700000000, 0.0007164800000000, -0.0013326500000000 ] - [ 0.0020332700000000, -0.0004882800000000, -0.0002162600000000 ] - [ -0.0018189300000000, -0.0000622000000000, 0.0000468000000000 ] - [ -0.0008303600000000, 0.0000135800000000, 0.0006149500000000 ] - [ -0.0018332000000000, 0.0000000000000000, 0.0002470400000000 ] - [ -0.0008315900000000, 0.0000000000000000, 0.0006194200000000 ] - [ -0.0018189300000000, 0.0000622000000000, 0.0000468000000000 ] - [ -0.0008303600000000, -0.0000135800000000, 0.0006149500000000 ] - [ -0.0012957300000000, -0.0000784500000000, -0.0003010000000000 ] - [ -0.0004938100000000, 0.0004240700000000, -0.0013635700000000 ] - [ -0.0012055900000000, 0.0000000000000000, -0.0004849400000000 ] - [ -0.0012254900000000, 0.0000000000000000, -0.0007221000000000 ] - [ -0.0012957300000000, 0.0000784500000000, -0.0003010000000000 ] - [ -0.0004938100000000, -0.0004240700000000, -0.0013635700000000 ] - [ 0.0112840400000000, 0.0000000000000000, 0.0034311500000000 ] - [ 0.0101035300000000, 0.0000000000000000, 0.0012986200000000 ] - [ 0.0099564500000000, -0.0005957100000000, 0.0021207800000000 ] - [ 0.0103133700000000, 0.0007758800000000, 0.0010698100000000 ] - [ 0.0099564500000000, 0.0005957100000000, 0.0021207800000000 ] - [ 0.0103133700000000, -0.0007758800000000, 0.0010698100000000 ] - [ -0.0083699200000000, -0.0000899900000000, 0.0003597400000000 ] - [ -0.0058318200000000, 0.0048951200000000, -0.0036721400000000 ] - [ -0.0085591100000000, 0.0000000000000000, 0.0002786700000000 ] - [ -0.0094254500000000, 0.0000000000000000, 0.0003476400000000 ] - [ -0.0083699200000000, 0.0000899900000000, 0.0003597400000000 ] - [ -0.0058318200000000, -0.0048951200000000, -0.0036721400000000 ]- atom: 55 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016976800000000, 0.0000000000000000, 0.0020495800000000 ] - [ -0.0001758700000000, 0.0000000000000000, 0.0021270000000000 ] - [ -0.0013634100000000, -0.0000333400000000, 0.0018406300000000 ] - [ -0.0003051800000000, 0.0000647400000000, 0.0020610800000000 ] - [ -0.0013634100000000, 0.0000333400000000, 0.0018406300000000 ] - [ -0.0003051800000000, -0.0000647400000000, 0.0020610800000000 ] - [ -0.0045281200000000, 0.0025139200000000, -0.0035428000000000 ] - [ 0.0017874700000000, 0.0001320700000000, -0.0020269600000000 ] - [ 0.0004484900000000, 0.0000000000000000, -0.0018558900000000 ] - [ 0.0014097700000000, 0.0000000000000000, -0.0019920500000000 ] - [ -0.0045281200000000, -0.0025139200000000, -0.0035428000000000 ] - [ 0.0017874700000000, -0.0001320700000000, -0.0020269600000000 ] - [ -0.0005671300000000, 0.0000000000000000, -0.0020933800000000 ] - [ -0.0014409700000000, 0.0000000000000000, -0.0023930400000000 ] - [ -0.0005291000000000, -0.0000040700000000, -0.0021228800000000 ] - [ -0.0012219600000000, 0.0001278500000000, -0.0021963300000000 ] - [ -0.0005291000000000, 0.0000040700000000, -0.0021228800000000 ] - [ -0.0012219600000000, -0.0001278500000000, -0.0021963300000000 ] - [ -0.0051433000000000, -0.0034965500000000, 0.0001346700000000 ] - [ 0.0017956200000000, -0.0002358100000000, 0.0019175100000000 ] - [ 0.0002369600000000, 0.0000000000000000, 0.0020133300000000 ] - [ 0.0015874400000000, 0.0000000000000000, 0.0020011800000000 ] - [ -0.0051433000000000, 0.0034965500000000, 0.0001346700000000 ] - [ 0.0017956200000000, 0.0002358100000000, 0.0019175100000000 ] - [ -0.0040705200000000, -0.0009321300000000, 0.0001998000000000 ] - [ -0.0031497100000000, 0.0014969000000000, -0.0021688500000000 ] - [ -0.0044971400000000, 0.0000000000000000, -0.0003210600000000 ] - [ -0.0055859200000000, 0.0000000000000000, -0.0005668100000000 ] - [ -0.0040705200000000, 0.0009321300000000, 0.0001998000000000 ] - [ -0.0031497100000000, -0.0014969000000000, -0.0021688500000000 ] - [ -0.0072328400000000, 0.0003385500000000, -0.0010735100000000 ] - [ -0.0043271000000000, 0.0000467200000000, 0.0005079400000000 ] - [ -0.0063217500000000, 0.0000000000000000, 0.0002703200000000 ] - [ -0.0043506200000000, 0.0000000000000000, 0.0005124100000000 ] - [ -0.0072328400000000, -0.0003385500000000, -0.0010735100000000 ] - [ -0.0043271000000000, -0.0000467200000000, 0.0005079400000000 ] - [ 0.0047102600000000, 0.0000000000000000, -0.0023230500000000 ] - [ 0.0061231800000000, 0.0000000000000000, 0.0011676100000000 ] - [ 0.0054309800000000, -0.0011154700000000, -0.0014017200000000 ] - [ 0.0055551200000000, 0.0001990000000000, 0.0001549200000000 ] - [ 0.0054309800000000, 0.0011154700000000, -0.0014017200000000 ] - [ 0.0055551200000000, -0.0001990000000000, 0.0001549200000000 ] - [ -0.0126921100000000, 0.0000000000000000, 0.0251889500000000 ] - [ 0.0060624800000000, 0.0000000000000000, 0.0003327900000000 ] - [ 0.0019973400000000, 0.0013145700000000, 0.0005839000000000 ] - [ 0.0060155700000000, -0.0002421800000000, 0.0003654600000000 ] - [ 0.0019973400000000, -0.0013145700000000, 0.0005839000000000 ] - [ 0.0060155700000000, 0.0002421800000000, 0.0003654600000000 ] - [ -0.0100752700000000, 0.0001875000000000, 0.0016254100000000 ] - [ -0.0098141100000000, -0.0001310800000000, 0.0009567900000000 ] - [ -0.0100859900000000, 0.0000000000000000, 0.0018834900000000 ] - [ -0.0096304400000000, 0.0000000000000000, 0.0011719800000000 ] - [ -0.0100752700000000, -0.0001875000000000, 0.0016254100000000 ] - [ -0.0098141100000000, 0.0001310800000000, 0.0009567900000000 ] - [ 0.0563012400000000, 0.0000000000000000, -0.0268481800000000 ] - [ 0.0006138800000000, 0.0000000000000000, 0.0005464900000000 ] - [ 0.0031719500000000, 0.0005203100000000, 0.0002579500000000 ] - [ 0.0007094700000000, 0.0000187800000000, 0.0005412800000000 ] - [ 0.0031719500000000, -0.0005203100000000, 0.0002579500000000 ] - [ 0.0007094700000000, -0.0000187800000000, 0.0005412800000000 ] - [ 0.0053584800000000, 0.0000000000000000, 0.0032616000000000 ] - [ 0.0083285600000000, 0.0000000000000000, -0.0003207000000000 ] - [ 0.0093882400000000, -0.0003488400000000, -0.0000053500000000 ] - [ 0.0084942500000000, 0.0001272600000000, -0.0002337700000000 ] - [ 0.0093882400000000, 0.0003488400000000, -0.0000053500000000 ] - [ 0.0084942500000000, -0.0001272600000000, -0.0002337700000000 ] - [ 0.0096659400000000, 0.0000000000000000, 0.0006029200000000 ] - [ 0.0084039100000000, 0.0000000000000000, 0.0000754800000000 ] - [ 0.0095920200000000, 0.0003704500000000, 0.0008343800000000 ] - [ 0.0085673600000000, -0.0000613000000000, 0.0002185800000000 ] - [ 0.0095920200000000, -0.0003704500000000, 0.0008343800000000 ] - [ 0.0085673600000000, 0.0000613000000000, 0.0002185800000000 ] - [ 0.0108656600000000, 0.0000000000000000, -0.0027008000000000 ] - [ 0.0092968100000000, 0.0000000000000000, -0.0010376800000000 ] - [ 0.0104076200000000, -0.0002507400000000, -0.0017341700000000 ] - [ 0.0093172400000000, 0.0000080600000000, -0.0010864500000000 ] - [ 0.0104076200000000, 0.0002507400000000, -0.0017341700000000 ] - [ 0.0093172400000000, -0.0000080600000000, -0.0010864500000000 ] - [ -0.0096850300000000, 0.0019272800000000, 0.0032980400000000 ] - [ -0.0093582800000000, -0.0001647200000000, -0.0004291700000000 ] - [ -0.0085497600000000, 0.0000000000000000, -0.0001259700000000 ] - [ -0.0093016800000000, 0.0000000000000000, -0.0003077300000000 ] - [ -0.0096850300000000, -0.0019272800000000, 0.0032980400000000 ] - [ -0.0093582800000000, 0.0001647200000000, -0.0004291700000000 ] - [ -0.0077107100000000, 0.0001544700000000, -0.0020586700000000 ] - [ -0.0102427800000000, 0.0000130300000000, -0.0014734900000000 ] - [ -0.0091285300000000, 0.0000000000000000, -0.0010368000000000 ] - [ -0.0103888000000000, 0.0000000000000000, -0.0015176600000000 ] - [ -0.0077107100000000, -0.0001544700000000, -0.0020586700000000 ] - [ -0.0102427800000000, -0.0000130300000000, -0.0014734900000000 ] - [ -0.0007260200000000, 0.0000000000000000, 0.0014129200000000 ] - [ -0.0007152500000000, 0.0000000000000000, -0.0012644000000000 ] - [ 0.0004840300000000, 0.0007227500000000, 0.0003086300000000 ] - [ 0.0004870000000000, -0.0004865100000000, -0.0008165100000000 ] - [ 0.0004840300000000, -0.0007227500000000, 0.0003086300000000 ] - [ 0.0004870000000000, 0.0004865100000000, -0.0008165100000000 ] - [ -0.0006968900000000, 0.0000592300000000, 0.0009884000000000 ] - [ -0.0016903500000000, -0.0000143700000000, 0.0004177700000000 ] - [ -0.0006829000000000, 0.0000000000000000, 0.0007885800000000 ] - [ -0.0016872600000000, 0.0000000000000000, 0.0004145300000000 ] - [ -0.0006968900000000, -0.0000592300000000, 0.0009884000000000 ] - [ -0.0016903500000000, 0.0000143700000000, 0.0004177700000000 ] - [ -0.0012217600000000, 0.0000777800000000, -0.0007333000000000 ] - [ -0.0020319900000000, -0.0004272500000000, 0.0003321800000000 ] - [ -0.0013106100000000, 0.0000000000000000, -0.0005497600000000 ] - [ -0.0012934700000000, 0.0000000000000000, -0.0003097900000000 ] - [ -0.0012217600000000, -0.0000777800000000, -0.0007333000000000 ] - [ -0.0020319900000000, 0.0004272500000000, 0.0003321800000000 ] - [ 0.0082176800000000, 0.0000000000000000, -0.0008738500000000 ] - [ 0.0094065400000000, 0.0000000000000000, 0.0012729000000000 ] - [ 0.0095460500000000, 0.0006158400000000, 0.0004437800000000 ] - [ 0.0091886900000000, -0.0007638000000000, 0.0015014300000000 ] - [ 0.0095460500000000, -0.0006158400000000, 0.0004437800000000 ] - [ 0.0091886900000000, 0.0007638000000000, 0.0015014300000000 ] - [ -0.0095862200000000, 0.0000787800000000, 0.0000771200000000 ] - [ -0.0121035000000000, -0.0048758400000000, 0.0040852400000000 ] - [ -0.0093845100000000, 0.0000000000000000, 0.0001572800000000 ] - [ -0.0085186900000000, 0.0000000000000000, 0.0000893500000000 ] - [ -0.0095862200000000, -0.0000787800000000, 0.0000771200000000 ] - [ -0.0121035000000000, 0.0048758400000000, 0.0040852400000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008947500000000, 0.0007857800000000, 0.0020218600000000 ] - [ -0.0008915000000000, 0.0001344500000000, 0.0020224700000000 ] - [ -0.0007121400000000, -0.0003794200000000, 0.0022259800000000 ] - [ -0.0009749600000000, -0.0000417300000000, 0.0020231900000000 ] - [ -0.0010761400000000, -0.0003824400000000, 0.0018169900000000 ] - [ -0.0008110700000000, -0.0000441500000000, 0.0020201500000000 ] - [ -0.0036334600000000, 0.0057886000000000, -0.0038952300000000 ] - [ 0.0006395500000000, 0.0001162100000000, -0.0020748600000000 ] - [ 0.0008949000000000, -0.0010373300000000, -0.0020219500000000 ] - [ 0.0008928700000000, -0.0002380300000000, -0.0020215200000000 ] - [ 0.0052091200000000, 0.0056722100000000, -0.0001901400000000 ] - [ 0.0011493100000000, 0.0001169300000000, -0.0019672400000000 ] - [ -0.0008926700000000, 0.0001334400000000, -0.0020243100000000 ] - [ -0.0008947000000000, 0.0002143200000000, -0.0020262100000000 ] - [ -0.0008518300000000, -0.0000547700000000, -0.0020633200000000 ] - [ -0.0009389300000000, -0.0001157300000000, -0.0019779100000000 ] - [ -0.0009354500000000, -0.0000574000000000, -0.0019821900000000 ] - [ -0.0008491000000000, -0.0001187900000000, -0.0020684100000000 ] - [ 0.0049335400000000, 0.0056532900000000, 0.0044450500000000 ] - [ 0.0009903500000000, 0.0000840500000000, 0.0020091200000000 ] - [ 0.0008909700000000, -0.0010154700000000, 0.0020213700000000 ] - [ 0.0008938600000000, -0.0001816500000000, 0.0020229900000000 ] - [ -0.0029813800000000, 0.0055373500000000, -0.0002694400000000 ] - [ 0.0007987700000000, 0.0000855200000000, 0.0020349000000000 ] - [ -0.0049576300000000, 0.0002897200000000, -0.0002736600000000 ] - [ -0.0062410600000000, 0.0000049100000000, 0.0008436800000000 ] - [ -0.0051247700000000, -0.0006678900000000, -0.0004057500000000 ] - [ -0.0051246100000000, -0.0011209500000000, -0.0004057900000000 ] - [ -0.0052922500000000, 0.0002855700000000, -0.0005341700000000 ] - [ -0.0039974800000000, -0.0000078000000000, -0.0016463100000000 ] - [ -0.0055409700000000, 0.0002957900000000, -0.0006365300000000 ] - [ -0.0051417200000000, 0.0000749700000000, 0.0004275000000000 ] - [ -0.0051262100000000, -0.0010050000000000, 0.0004054400000000 ] - [ -0.0051244900000000, -0.0002100100000000, 0.0004057600000000 ] - [ -0.0047124000000000, 0.0002919200000000, 0.0014386000000000 ] - [ -0.0051058600000000, 0.0000746800000000, 0.0003797500000000 ] - [ 0.0051278800000000, 0.0022314800000000, -0.0004069400000000 ] - [ 0.0051251200000000, 0.0004048600000000, -0.0004051600000000 ] - [ 0.0059153800000000, -0.0011990100000000, -0.0010790900000000 ] - [ 0.0048761100000000, -0.0001646000000000, -0.0007529100000000 ] - [ 0.0043381700000000, -0.0011947900000000, 0.0002653400000000 ] - [ 0.0053723700000000, -0.0001649700000000, -0.0000574800000000 ] - [ 0.0050642300000000, 0.0045676300000000, 0.0005353200000000 ] - [ 0.0051265300000000, 0.0002704200000000, 0.0004073800000000 ] - [ 0.0044212300000000, -0.0015477600000000, 0.0017704500000000 ] - [ 0.0051815600000000, -0.0001071200000000, 0.0004606200000000 ] - [ 0.0058259400000000, -0.0015776200000000, -0.0009571400000000 ] - [ 0.0050693600000000, -0.0001070100000000, 0.0003492800000000 ] - [ -0.0100477500000000, -0.0002822100000000, 0.0014198200000000 ] - [ -0.0095046200000000, -0.0001189000000000, 0.0015357400000000 ] - [ -0.0097585400000000, 0.0005504100000000, 0.0012883900000000 ] - [ -0.0097571700000000, 0.0001948000000000, 0.0012869700000000 ] - [ -0.0094606500000000, -0.0002684300000000, 0.0011550400000000 ] - [ -0.0099981400000000, -0.0001039400000000, 0.0010397100000000 ] - [ 0.0013869100000000, -0.0426181300000000, 0.0002741700000000 ] - [ 0.0012585000000000, -0.0000726200000000, 0.0005167600000000 ] - [ 0.0017894000000000, 0.0036489200000000, -0.0005373000000000 ] - [ 0.0012769600000000, 0.0000534200000000, 0.0005085200000000 ] - [ 0.0007364100000000, 0.0035932900000000, 0.0015564500000000 ] - [ 0.0012418700000000, 0.0000527300000000, 0.0005236700000000 ] - [ 0.0089495100000000, 0.0004971700000000, -0.0001856000000000 ] - [ 0.0089714700000000, -0.0001162800000000, -0.0002183500000000 ] - [ 0.0093103000000000, 0.0004410800000000, -0.0005673300000000 ] - [ 0.0089736500000000, 0.0001036400000000, -0.0002334900000000 ] - [ 0.0086418700000000, 0.0004330200000000, 0.0001291600000000 ] - [ 0.0089790300000000, 0.0000929500000000, -0.0002051600000000 ] - [ 0.0089718700000000, -0.0003705400000000, 0.0002190800000000 ] - [ 0.0089705300000000, -0.0001010300000000, 0.0002188100000000 ] - [ 0.0090630000000000, 0.0004450400000000, 0.0005436500000000 ] - [ 0.0090616400000000, 0.0000841700000000, 0.0002269500000000 ] - [ 0.0088916400000000, 0.0004332800000000, -0.0001040600000000 ] - [ 0.0088905400000000, 0.0000728100000000, 0.0002127000000000 ] - [ 0.0097576300000000, -0.0009124300000000, -0.0012907400000000 ] - [ 0.0097566900000000, -0.0000866400000000, -0.0012862300000000 ] - [ 0.0095372400000000, 0.0004605700000000, -0.0008541900000000 ] - [ 0.0097203500000000, 0.0000787800000000, -0.0012740800000000 ] - [ 0.0099666800000000, 0.0004471000000000, -0.0017162300000000 ] - [ 0.0097831800000000, 0.0000646600000000, -0.0012977200000000 ] - [ -0.0111917000000000, 0.0014974200000000, 0.0031777900000000 ] - [ -0.0089635700000000, -0.0000907000000000, -0.0002114200000000 ] - [ -0.0089711300000000, 0.0003498000000000, -0.0002185400000000 ] - [ -0.0089707800000000, 0.0001832800000000, -0.0002182900000000 ] - [ -0.0067859300000000, 0.0014990400000000, -0.0035863300000000 ] - [ -0.0089896200000000, -0.0000787700000000, -0.0002268200000000 ] - [ -0.0097494300000000, 0.0013574200000000, -0.0042370500000000 ] - [ -0.0097729600000000, -0.0000325200000000, -0.0013115800000000 ] - [ -0.0097564400000000, 0.0011096700000000, -0.0012866300000000 ] - [ -0.0097579200000000, -0.0000126000000000, -0.0012871200000000 ] - [ -0.0097564100000000, 0.0013856900000000, 0.0016486100000000 ] - [ -0.0097332800000000, -0.0000185600000000, -0.0012623300000000 ] - [ 0.0012589200000000, -0.0005481300000000, -0.0005174800000000 ] - [ 0.0012575600000000, -0.0005481100000000, -0.0005190000000000 ] - [ 0.0007706000000000, 0.0004459600000000, -0.0000847100000000 ] - [ 0.0019800500000000, 0.0004459600000000, -0.0004320500000000 ] - [ 0.0017468600000000, 0.0004440600000000, -0.0009472500000000 ] - [ 0.0005423500000000, 0.0004440500000000, -0.0006020400000000 ] - [ -0.0013202600000000, 0.0000584100000000, 0.0005022900000000 ] - [ -0.0012466500000000, -0.0000247600000000, 0.0005109200000000 ] - [ -0.0012582000000000, 0.0002267500000000, 0.0005181200000000 ] - [ -0.0012590800000000, 0.0000363000000000, 0.0005173900000000 ] - [ -0.0011973300000000, 0.0000596300000000, 0.0005325400000000 ] - [ -0.0012732300000000, -0.0000236000000000, 0.0005230900000000 ] - [ -0.0013381600000000, -0.0000767200000000, -0.0005694300000000 ] - [ -0.0008363900000000, 0.0000854800000000, -0.0009028600000000 ] - [ -0.0012583100000000, 0.0001679600000000, -0.0005169000000000 ] - [ -0.0012591200000000, 0.0001589800000000, -0.0005165100000000 ] - [ -0.0011804500000000, -0.0000755900000000, -0.0004626900000000 ] - [ -0.0016862500000000, 0.0000879800000000, -0.0001279900000000 ] - [ 0.0097601000000000, -0.0004216400000000, 0.0012880500000000 ] - [ 0.0097550900000000, -0.0004365800000000, 0.0012857700000000 ] - [ 0.0093992200000000, 0.0003515500000000, 0.0008038600000000 ] - [ 0.0099503500000000, 0.0005841100000000, 0.0010836600000000 ] - [ 0.0101050700000000, 0.0003371000000000, 0.0017663800000000 ] - [ 0.0095519700000000, 0.0005718200000000, 0.0014874900000000 ] - [ -0.0091707200000000, -0.0000515600000000, 0.0001223600000000 ] - [ -0.0063602200000000, 0.0012654900000000, -0.0024206500000000 ] - [ -0.0089712900000000, 0.0000525600000000, 0.0002180000000000 ] - [ -0.0089709800000000, 0.0009157600000000, 0.0002182700000000 ] - [ -0.0087840400000000, -0.0000396800000000, 0.0003144400000000 ] - [ -0.0115779000000000, 0.0012879700000000, 0.0028519900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0017160900000000, 0.0000000000000000, 0.0002743300000000 ] - [ -0.0004231800000000, 0.0000000000000000, 0.0018135600000000 ] - [ -0.0013304800000000, 0.0005646200000000, 0.0007689800000000 ] - [ -0.0005074000000000, 0.0000596000000000, 0.0018365900000000 ] - [ -0.0013304800000000, -0.0005646200000000, 0.0007689800000000 ] - [ -0.0005074000000000, -0.0000596000000000, 0.0018365900000000 ] - [ 0.0035502900000000, -0.0028930300000000, 0.0019219300000000 ] - [ 0.0010690200000000, -0.0001015500000000, -0.0012504700000000 ] - [ 0.0009644200000000, 0.0000000000000000, -0.0014574900000000 ] - [ 0.0009673600000000, 0.0000000000000000, -0.0014120800000000 ] - [ 0.0035502900000000, 0.0028930300000000, 0.0019219300000000 ] - [ 0.0010690200000000, 0.0001015500000000, -0.0012504700000000 ] - [ -0.0007392000000000, 0.0000000000000000, -0.0025694400000000 ] - [ -0.0013976500000000, 0.0000000000000000, -0.0041902600000000 ] - [ -0.0007358300000000, 0.0000144200000000, -0.0025285300000000 ] - [ -0.0012022900000000, 0.0000586000000000, -0.0027051100000000 ] - [ -0.0007358300000000, -0.0000144200000000, -0.0025285300000000 ] - [ -0.0012022900000000, -0.0000586000000000, -0.0027051100000000 ] - [ 0.0011718300000000, -0.0000432800000000, 0.0046085400000000 ] - [ 0.0012251800000000, -0.0000812400000000, 0.0022348800000000 ] - [ 0.0007158800000000, 0.0000000000000000, 0.0024100900000000 ] - [ 0.0011658000000000, 0.0000000000000000, 0.0022168700000000 ] - [ 0.0011718300000000, 0.0000432800000000, 0.0046085400000000 ] - [ 0.0012251800000000, 0.0000812400000000, 0.0022348800000000 ] - [ -0.0056639800000000, 0.0003220300000000, -0.0007198400000000 ] - [ -0.0031507400000000, 0.0020544500000000, -0.0001828500000000 ] - [ -0.0054946400000000, 0.0000000000000000, -0.0008642000000000 ] - [ -0.0049174400000000, 0.0000000000000000, -0.0006833400000000 ] - [ -0.0056639800000000, -0.0003220300000000, -0.0007198400000000 ] - [ -0.0031507400000000, -0.0020544500000000, -0.0001828500000000 ] - [ -0.0055841600000000, -0.0013259500000000, -0.0030879000000000 ] - [ -0.0049972700000000, -0.0000601400000000, 0.0000042500000000 ] - [ -0.0053735700000000, 0.0000000000000000, -0.0001013900000000 ] - [ -0.0049115300000000, 0.0000000000000000, 0.0000602900000000 ] - [ -0.0055841600000000, 0.0013259500000000, -0.0030879000000000 ] - [ -0.0049972700000000, 0.0000601400000000, 0.0000042500000000 ] - [ 0.0062480300000000, 0.0000000000000000, -0.0005000300000000 ] - [ 0.0043018100000000, 0.0000000000000000, -0.0012520200000000 ] - [ 0.0062826300000000, -0.0013946900000000, -0.0004826900000000 ] - [ 0.0048169800000000, -0.0002009900000000, -0.0005894700000000 ] - [ 0.0062826300000000, 0.0013946900000000, -0.0004826900000000 ] - [ 0.0048169800000000, 0.0002009900000000, -0.0005894700000000 ] - [ -0.0196577500000000, 0.0000000000000000, 0.0581923900000000 ] - [ 0.0052754400000000, 0.0000000000000000, 0.0008438600000000 ] - [ 0.0057231300000000, 0.0030997600000000, 0.0034027600000000 ] - [ 0.0052893000000000, -0.0000236400000000, 0.0007853600000000 ] - [ 0.0057231300000000, -0.0030997600000000, 0.0034027600000000 ] - [ 0.0052893000000000, 0.0000236400000000, 0.0007853600000000 ] - [ -0.0103454300000000, 0.0001035900000000, 0.0016624600000000 ] - [ -0.0093406700000000, 0.0000601500000000, 0.0017499700000000 ] - [ -0.0102491200000000, 0.0000000000000000, 0.0019574900000000 ] - [ -0.0096361300000000, 0.0000000000000000, 0.0013659100000000 ] - [ -0.0103454300000000, -0.0001035900000000, 0.0016624600000000 ] - [ -0.0093406700000000, -0.0000601500000000, 0.0017499700000000 ] - [ 0.0279734700000000, 0.0000000000000000, -0.0964545200000000 ] - [ 0.0012302400000000, 0.0000000000000000, 0.0002094600000000 ] - [ 0.0015138500000000, 0.0010322000000000, -0.0016639600000000 ] - [ 0.0012357300000000, 0.0000083900000000, 0.0002442900000000 ] - [ 0.0015138500000000, -0.0010322000000000, -0.0016639600000000 ] - [ 0.0012357300000000, -0.0000083900000000, 0.0002442900000000 ] - [ 0.0023594700000000, 0.0000000000000000, 0.0093845400000000 ] - [ 0.0091766000000000, 0.0000000000000000, -0.0001425200000000 ] - [ 0.0086087500000000, -0.0005464100000000, -0.0000108200000000 ] - [ 0.0091420900000000, -0.0000412800000000, -0.0001469600000000 ] - [ 0.0086087500000000, 0.0005464100000000, -0.0000108200000000 ] - [ 0.0091420900000000, 0.0000412800000000, -0.0001469600000000 ] - [ 0.0088208300000000, 0.0000000000000000, 0.0007293400000000 ] - [ 0.0090419900000000, 0.0000000000000000, 0.0005700100000000 ] - [ 0.0090063000000000, 0.0005692000000000, 0.0011029700000000 ] - [ 0.0089265100000000, -0.0000026900000000, 0.0004983700000000 ] - [ 0.0090063000000000, -0.0005692000000000, 0.0011029700000000 ] - [ 0.0089265100000000, 0.0000026900000000, 0.0004983700000000 ] - [ 0.0092088900000000, 0.0000000000000000, 0.0027929000000000 ] - [ 0.0095495000000000, 0.0000000000000000, -0.0011495600000000 ] - [ 0.0096290500000000, 0.0005524700000000, -0.0007143900000000 ] - [ 0.0095687100000000, 0.0000592900000000, -0.0011609900000000 ] - [ 0.0096290500000000, -0.0005524700000000, -0.0007143900000000 ] - [ 0.0095687100000000, -0.0000592900000000, -0.0011609900000000 ] - [ -0.0112960900000000, 0.0023302000000000, 0.0038905800000000 ] - [ -0.0087949100000000, 0.0001255600000000, -0.0001561000000000 ] - [ -0.0088542300000000, 0.0000000000000000, -0.0003336500000000 ] - [ -0.0088305600000000, 0.0000000000000000, -0.0001577300000000 ] - [ -0.0112960900000000, -0.0023302000000000, 0.0038905800000000 ] - [ -0.0087949100000000, -0.0001255600000000, -0.0001561000000000 ] - [ -0.0081121400000000, -0.0067733300000000, 0.0028994200000000 ] - [ -0.0099810900000000, -0.0000061700000000, -0.0014490000000000 ] - [ -0.0095163100000000, 0.0000000000000000, -0.0014252400000000 ] - [ -0.0100312400000000, 0.0000000000000000, -0.0014656800000000 ] - [ -0.0081121400000000, 0.0067733300000000, 0.0028994200000000 ] - [ -0.0099810900000000, 0.0000061700000000, -0.0014490000000000 ] - [ 0.0005182100000000, 0.0000000000000000, -0.0006847700000000 ] - [ 0.0031773400000000, 0.0000000000000000, -0.0006767400000000 ] - [ 0.0009618500000000, 0.0000829900000000, -0.0010838100000000 ] - [ 0.0020816300000000, 0.0004331700000000, -0.0010769800000000 ] - [ 0.0009618500000000, -0.0000829900000000, -0.0010838100000000 ] - [ 0.0020816300000000, -0.0004331700000000, -0.0010769800000000 ] - [ -0.0007896500000000, 0.0000155200000000, 0.0025525100000000 ] - [ -0.0013577500000000, 0.0000051300000000, 0.0008261700000000 ] - [ -0.0009885600000000, 0.0000000000000000, 0.0012627000000000 ] - [ -0.0013608800000000, 0.0000000000000000, 0.0007727300000000 ] - [ -0.0007896500000000, -0.0000155200000000, 0.0025525100000000 ] - [ -0.0013577500000000, -0.0000051300000000, 0.0008261700000000 ] - [ -0.0010450000000000, -0.0000545500000000, -0.0000350700000000 ] - [ -0.0021058000000000, -0.0003878000000000, 0.0002417300000000 ] - [ -0.0012278000000000, 0.0000000000000000, 0.0000227100000000 ] - [ -0.0014646200000000, 0.0000000000000000, -0.0000791900000000 ] - [ -0.0010450000000000, 0.0000545500000000, -0.0000350700000000 ] - [ -0.0021058000000000, 0.0003878000000000, 0.0002417300000000 ] - [ 0.0105010800000000, 0.0000000000000000, 0.0015488800000000 ] - [ 0.0092183000000000, 0.0000000000000000, 0.0009271700000000 ] - [ 0.0102795200000000, -0.0001922700000000, 0.0012871800000000 ] - [ 0.0092374900000000, -0.0004623400000000, 0.0011160800000000 ] - [ 0.0102795200000000, 0.0001922700000000, 0.0012871800000000 ] - [ 0.0092374900000000, 0.0004623400000000, 0.0011160800000000 ] - [ -0.0090005100000000, -0.0000164100000000, -0.0000280600000000 ] - [ -0.0116876100000000, -0.0032908400000000, -0.0003489800000000 ] - [ -0.0090031900000000, 0.0000000000000000, -0.0000351200000000 ] - [ -0.0092030600000000, 0.0000000000000000, -0.0001463900000000 ] - [ -0.0090005100000000, 0.0000164100000000, -0.0000280600000000 ] - [ -0.0116876100000000, 0.0032908400000000, -0.0003489800000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000587000000000, 0.0000000000000000, 0.0037738700000000 ] - [ -0.0013660500000000, 0.0000000000000000, 0.0022312700000000 ] - [ -0.0004505100000000, -0.0005660900000000, 0.0032764600000000 ] - [ -0.0012828500000000, -0.0000578200000000, 0.0022061800000000 ] - [ -0.0004505100000000, 0.0005660900000000, 0.0032764600000000 ] - [ -0.0012828500000000, 0.0000578200000000, 0.0022061800000000 ] - [ -0.0018014700000000, 0.0029262200000000, -0.0059486600000000 ] - [ 0.0007162900000000, 0.0001003200000000, -0.0027948400000000 ] - [ 0.0008145100000000, 0.0000000000000000, -0.0025904600000000 ] - [ 0.0008163400000000, 0.0000000000000000, -0.0026337500000000 ] - [ -0.0018014700000000, -0.0029262200000000, -0.0059486600000000 ] - [ 0.0007162900000000, -0.0001003200000000, -0.0027948400000000 ] - [ -0.0010467700000000, 0.0000000000000000, -0.0014770700000000 ] - [ -0.0003913800000000, 0.0000000000000000, 0.0001519900000000 ] - [ -0.0010520400000000, -0.0000112000000000, -0.0015148500000000 ] - [ -0.0005862600000000, -0.0000581400000000, -0.0013366800000000 ] - [ -0.0010520400000000, 0.0000112000000000, -0.0015148500000000 ] - [ -0.0005862600000000, 0.0000581400000000, -0.0013366800000000 ] - [ 0.0007219200000000, 0.0001378100000000, -0.0005124400000000 ] - [ 0.0005576200000000, 0.0000809100000000, 0.0018089200000000 ] - [ 0.0010768700000000, 0.0000000000000000, 0.0016417200000000 ] - [ 0.0006166100000000, 0.0000000000000000, 0.0018278500000000 ] - [ 0.0007219200000000, -0.0001378100000000, -0.0005124400000000 ] - [ 0.0005576200000000, -0.0000809100000000, 0.0018089200000000 ] - [ -0.0045912000000000, -0.0003132200000000, -0.0000944900000000 ] - [ -0.0071061700000000, -0.0020689700000000, -0.0006382700000000 ] - [ -0.0047566200000000, 0.0000000000000000, 0.0000501700000000 ] - [ -0.0053351500000000, 0.0000000000000000, -0.0001307800000000 ] - [ -0.0045912000000000, 0.0003132200000000, -0.0000944900000000 ] - [ -0.0071061700000000, 0.0020689700000000, -0.0006382700000000 ] - [ -0.0046633100000000, 0.0013233200000000, 0.0039014500000000 ] - [ -0.0052545800000000, 0.0000604400000000, 0.0008046600000000 ] - [ -0.0048758400000000, 0.0000000000000000, 0.0009197600000000 ] - [ -0.0053415900000000, 0.0000000000000000, 0.0007520600000000 ] - [ -0.0046633100000000, -0.0013233200000000, 0.0039014500000000 ] - [ -0.0052545800000000, -0.0000604400000000, 0.0008046600000000 ] - [ 0.0039878000000000, 0.0000000000000000, -0.0002779200000000 ] - [ 0.0059481100000000, 0.0000000000000000, 0.0004421800000000 ] - [ 0.0039692300000000, 0.0013998600000000, -0.0003144900000000 ] - [ 0.0054304200000000, 0.0002010100000000, -0.0002207400000000 ] - [ 0.0039692300000000, -0.0013998600000000, -0.0003144900000000 ] - [ 0.0054304200000000, -0.0002010100000000, -0.0002207400000000 ] - [ 0.0315388400000000, 0.0000000000000000, -0.0600004200000000 ] - [ 0.0049710100000000, 0.0000000000000000, -0.0000314400000000 ] - [ 0.0045272300000000, -0.0031162700000000, -0.0026300300000000 ] - [ 0.0049569500000000, 0.0000251600000000, 0.0000224000000000 ] - [ 0.0045272300000000, 0.0031162700000000, -0.0026300300000000 ] - [ 0.0049569500000000, -0.0000251600000000, 0.0000224000000000 ] - [ -0.0091560800000000, -0.0001207900000000, 0.0009041200000000 ] - [ -0.0101631200000000, -0.0000736100000000, 0.0008195900000000 ] - [ -0.0092648100000000, 0.0000000000000000, 0.0006149700000000 ] - [ -0.0098776800000000, 0.0000000000000000, 0.0012057400000000 ] - [ -0.0091560800000000, 0.0001207900000000, 0.0009041200000000 ] - [ -0.0101631200000000, 0.0000736100000000, 0.0008195900000000 ] - [ -0.0271643300000000, 0.0000000000000000, 0.1000120000000000 ] - [ 0.0012903400000000, 0.0000000000000000, 0.0008239100000000 ] - [ 0.0009917000000000, -0.0010623100000000, 0.0027114300000000 ] - [ 0.0012860600000000, -0.0000076800000000, 0.0007879000000000 ] - [ 0.0009917000000000, 0.0010623100000000, 0.0027114300000000 ] - [ 0.0012860600000000, 0.0000076800000000, 0.0007879000000000 ] - [ 0.0156229300000000, 0.0000000000000000, -0.0099100200000000 ] - [ 0.0087693300000000, 0.0000000000000000, -0.0002929900000000 ] - [ 0.0093451400000000, 0.0005612700000000, -0.0004255100000000 ] - [ 0.0088127300000000, 0.0000513400000000, -0.0002905200000000 ] - [ 0.0093451400000000, -0.0005612700000000, -0.0004255100000000 ] - [ 0.0088127300000000, -0.0000513400000000, -0.0002905200000000 ] - [ 0.0091161300000000, 0.0000000000000000, -0.0002989900000000 ] - [ 0.0089011900000000, 0.0000000000000000, -0.0001341500000000 ] - [ 0.0089446800000000, -0.0005536700000000, -0.0006660000000000 ] - [ 0.0090277500000000, 0.0000141300000000, -0.0000602100000000 ] - [ 0.0089446800000000, 0.0005536700000000, -0.0006660000000000 ] - [ 0.0090277500000000, -0.0000141300000000, -0.0000602100000000 ] - [ 0.0103056700000000, 0.0000000000000000, -0.0053405600000000 ] - [ 0.0099664800000000, 0.0000000000000000, -0.0014245700000000 ] - [ 0.0098747900000000, -0.0005376600000000, -0.0018595200000000 ] - [ 0.0099368000000000, -0.0000455400000000, -0.0014118400000000 ] - [ 0.0098747900000000, 0.0005376600000000, -0.0018595200000000 ] - [ 0.0099368000000000, 0.0000455400000000, -0.0014118400000000 ] - [ -0.0066744200000000, -0.0023201700000000, -0.0043021800000000 ] - [ -0.0091572000000000, -0.0001374400000000, -0.0002820500000000 ] - [ -0.0090884200000000, 0.0000000000000000, -0.0001074400000000 ] - [ -0.0091098400000000, 0.0000000000000000, -0.0002781500000000 ] - [ -0.0066744200000000, 0.0023201700000000, -0.0043021800000000 ] - [ -0.0091572000000000, 0.0001374400000000, -0.0002820500000000 ] - [ -0.0114155900000000, 0.0068324700000000, -0.0055061600000000 ] - [ -0.0095204400000000, -0.0000078600000000, -0.0011219700000000 ] - [ -0.0099986000000000, 0.0000000000000000, -0.0011444400000000 ] - [ -0.0094807000000000, 0.0000000000000000, -0.0011060900000000 ] - [ -0.0114155900000000, -0.0068324700000000, -0.0055061600000000 ] - [ -0.0095204400000000, 0.0000078600000000, -0.0011219700000000 ] - [ 0.0020125700000000, 0.0000000000000000, -0.0003649000000000 ] - [ -0.0006649600000000, 0.0000000000000000, -0.0003568000000000 ] - [ 0.0015617900000000, -0.0000879500000000, 0.0000392500000000 ] - [ 0.0004401400000000, -0.0004303000000000, 0.0000461700000000 ] - [ 0.0015617900000000, 0.0000879500000000, 0.0000392500000000 ] - [ 0.0004401400000000, 0.0004303000000000, 0.0000461700000000 ] - [ -0.0017310500000000, -0.0000137900000000, -0.0015243300000000 ] - [ -0.0011602800000000, -0.0000062500000000, 0.0002060400000000 ] - [ -0.0015299100000000, 0.0000000000000000, -0.0002311300000000 ] - [ -0.0011557500000000, 0.0000000000000000, 0.0002605900000000 ] - [ -0.0017310500000000, 0.0000137900000000, -0.0015243300000000 ] - [ -0.0011602800000000, 0.0000062500000000, 0.0002060400000000 ] - [ -0.0014769000000000, 0.0000530700000000, -0.0009947100000000 ] - [ -0.0004096800000000, 0.0003880300000000, -0.0012746900000000 ] - [ -0.0012922800000000, 0.0000000000000000, -0.0010540900000000 ] - [ -0.0010519400000000, 0.0000000000000000, -0.0009541800000000 ] - [ -0.0014769000000000, -0.0000530700000000, -0.0009947100000000 ] - [ -0.0004096800000000, -0.0003880300000000, -0.0012746900000000 ] - [ 0.0090237800000000, 0.0000000000000000, 0.0010412300000000 ] - [ 0.0102986800000000, 0.0000000000000000, 0.0016485300000000 ] - [ 0.0092229000000000, 0.0002036500000000, 0.0012912800000000 ] - [ 0.0102683500000000, 0.0004780700000000, 0.0014592800000000 ] - [ 0.0092229000000000, -0.0002036500000000, 0.0012912800000000 ] - [ 0.0102683500000000, -0.0004780700000000, 0.0014592800000000 ] - [ -0.0089491000000000, 0.0000041200000000, 0.0004676000000000 ] - [ -0.0062640800000000, 0.0032923800000000, 0.0008135000000000 ] - [ -0.0089378400000000, 0.0000000000000000, 0.0004725700000000 ] - [ -0.0087403300000000, 0.0000000000000000, 0.0005878300000000 ] - [ -0.0089491000000000, -0.0000041200000000, 0.0004676000000000 ] - [ -0.0062640800000000, -0.0032923800000000, 0.0008135000000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0035724200000000, 0.0000000000000000, 0.0003968100000000 ] - [ -0.0021579100000000, 0.0000000000000000, 0.0023870900000000 ] - [ -0.0011122600000000, 0.0005592600000000, 0.0016049200000000 ] - [ -0.0016357900000000, -0.0002985800000000, 0.0021946000000000 ] - [ -0.0011122600000000, -0.0005592600000000, 0.0016049200000000 ] - [ -0.0016357900000000, 0.0002985800000000, 0.0021946000000000 ] - [ -0.0003280100000000, 0.0002266800000000, -0.0017285900000000 ] - [ 0.0010504400000000, -0.0006386800000000, -0.0036093900000000 ] - [ 0.0005693800000000, 0.0000000000000000, -0.0020298200000000 ] - [ 0.0010578000000000, 0.0000000000000000, -0.0031625900000000 ] - [ -0.0003280100000000, -0.0002266800000000, -0.0017285900000000 ] - [ 0.0010504400000000, 0.0006386800000000, -0.0036093900000000 ] - [ -0.0013295500000000, 0.0000000000000000, -0.0019825700000000 ] - [ 0.0020579300000000, 0.0000000000000000, -0.0049292800000000 ] - [ -0.0013104400000000, 0.0000175300000000, -0.0019623100000000 ] - [ 0.0001144200000000, -0.0000906700000000, -0.0016710200000000 ] - [ -0.0013104400000000, -0.0000175300000000, -0.0019623100000000 ] - [ 0.0001144200000000, 0.0000906700000000, -0.0016710200000000 ] - [ 0.0017909400000000, 0.0004227100000000, 0.0025304400000000 ] - [ 0.0004326900000000, 0.0000010300000000, 0.0019279400000000 ] - [ 0.0014306500000000, 0.0000000000000000, 0.0021168200000000 ] - [ 0.0004612000000000, 0.0000000000000000, 0.0019377600000000 ] - [ 0.0017909400000000, -0.0004227100000000, 0.0025304400000000 ] - [ 0.0004326900000000, -0.0000010300000000, 0.0019279400000000 ] - [ -0.0060718600000000, 0.0000365300000000, -0.0002356100000000 ] - [ 0.0149433700000000, 0.0110695700000000, 0.0019299300000000 ] - [ -0.0061761100000000, 0.0000000000000000, -0.0003458000000000 ] - [ -0.0021081600000000, 0.0000000000000000, 0.0004089100000000 ] - [ -0.0060718600000000, -0.0000365300000000, -0.0002356100000000 ] - [ 0.0149433700000000, -0.0110695700000000, 0.0019299300000000 ] - [ -0.0053042900000000, 0.0003868000000000, 0.0000660400000000 ] - [ -0.0054863200000000, -0.0000748400000000, 0.0006317800000000 ] - [ -0.0049028500000000, 0.0000000000000000, 0.0004840000000000 ] - [ -0.0055479000000000, 0.0000000000000000, 0.0006314100000000 ] - [ -0.0053042900000000, -0.0003868000000000, 0.0000660400000000 ] - [ -0.0054863200000000, 0.0000748400000000, 0.0006317800000000 ] - [ 0.0046036200000000, 0.0000000000000000, -0.0003181000000000 ] - [ 0.0054560000000000, 0.0000000000000000, -0.0000589400000000 ] - [ 0.0045405800000000, 0.0003098500000000, -0.0004395100000000 ] - [ 0.0054778700000000, -0.0000955500000000, -0.0000343000000000 ] - [ 0.0045405800000000, -0.0003098500000000, -0.0004395100000000 ] - [ 0.0054778700000000, 0.0000955500000000, -0.0000343000000000 ] - [ 0.0086343400000000, 0.0000000000000000, -0.0000633300000000 ] - [ 0.0040506900000000, 0.0000000000000000, 0.0005666600000000 ] - [ 0.0081851400000000, 0.0023798600000000, 0.0004378900000000 ] - [ 0.0039241400000000, 0.0001138300000000, 0.0003932500000000 ] - [ 0.0081851400000000, -0.0023798600000000, 0.0004378900000000 ] - [ 0.0039241400000000, -0.0001138300000000, 0.0003932500000000 ] - [ -0.0094501700000000, -0.0000511400000000, 0.0011642300000000 ] - [ -0.0099474100000000, 0.0000589700000000, 0.0010959500000000 ] - [ -0.0094610600000000, 0.0000000000000000, 0.0011326700000000 ] - [ -0.0099568600000000, 0.0000000000000000, 0.0012403000000000 ] - [ -0.0094501700000000, 0.0000511400000000, 0.0011642300000000 ] - [ -0.0099474100000000, -0.0000589700000000, 0.0010959500000000 ] - [ 0.0048516400000000, 0.0000000000000000, -0.0061171800000000 ] - [ 0.0019019100000000, 0.0000000000000000, 0.0007208700000000 ] - [ 0.0008484800000000, -0.0003395800000000, 0.0001504700000000 ] - [ 0.0017414800000000, -0.0000018000000000, 0.0006807700000000 ] - [ 0.0008484800000000, 0.0003395800000000, 0.0001504700000000 ] - [ 0.0017414800000000, 0.0000018000000000, 0.0006807700000000 ] - [ -0.0675707400000000, 0.0000000000000000, 0.0014218300000000 ] - [ 0.0095041900000000, 0.0000000000000000, -0.0003325800000000 ] - [ 0.0073879300000000, 0.0009877800000000, 0.0004481100000000 ] - [ 0.0097338600000000, 0.0000277500000000, -0.0004042100000000 ] - [ 0.0073879300000000, -0.0009877800000000, 0.0004481100000000 ] - [ 0.0097338600000000, -0.0000277500000000, -0.0004042100000000 ] - [ 0.0091508000000000, 0.0000000000000000, 0.0004397900000000 ] - [ 0.0091509300000000, 0.0000000000000000, -0.0001753600000000 ] - [ 0.0090995800000000, -0.0002368900000000, 0.0002010900000000 ] - [ 0.0090982700000000, 0.0001181200000000, -0.0001647400000000 ] - [ 0.0090995800000000, 0.0002368900000000, 0.0002010900000000 ] - [ 0.0090982700000000, -0.0001181200000000, -0.0001647400000000 ] - [ 0.0094785400000000, 0.0000000000000000, -0.0012933800000000 ] - [ 0.0100035900000000, 0.0000000000000000, -0.0013947200000000 ] - [ 0.0095330200000000, -0.0001866900000000, -0.0012186900000000 ] - [ 0.0099900400000000, -0.0000140600000000, -0.0014118400000000 ] - [ 0.0095330200000000, 0.0001866900000000, -0.0012186900000000 ] - [ 0.0099900400000000, 0.0000140600000000, -0.0014118400000000 ] - [ -0.0086721600000000, -0.0002012400000000, -0.0004539100000000 ] - [ -0.0090520500000000, 0.0000103200000000, -0.0002025200000000 ] - [ -0.0088877600000000, 0.0000000000000000, -0.0002526400000000 ] - [ -0.0090893400000000, 0.0000000000000000, -0.0003037200000000 ] - [ -0.0086721600000000, 0.0002012400000000, -0.0004539100000000 ] - [ -0.0090520500000000, -0.0000103200000000, -0.0002025200000000 ] - [ -0.0057966500000000, -0.0073196600000000, -0.0055421300000000 ] - [ -0.0091807200000000, 0.0003009600000000, -0.0011650300000000 ] - [ -0.0099619100000000, 0.0000000000000000, -0.0008794800000000 ] - [ -0.0086889900000000, 0.0000000000000000, -0.0011454200000000 ] - [ -0.0057966500000000, 0.0073196600000000, -0.0055421300000000 ] - [ -0.0091807200000000, -0.0003009600000000, -0.0011650300000000 ] - [ 0.0018259100000000, 0.0000000000000000, -0.0005864600000000 ] - [ 0.0005645100000000, 0.0000000000000000, -0.0003674100000000 ] - [ 0.0016679600000000, -0.0000905200000000, -0.0004650500000000 ] - [ 0.0006443400000000, -0.0000912400000000, -0.0005475200000000 ] - [ 0.0016679600000000, 0.0000905200000000, -0.0004650500000000 ] - [ 0.0006443400000000, 0.0000912400000000, -0.0005475200000000 ] - [ -0.0005451200000000, -0.0021923400000000, 0.0028251300000000 ] - [ -0.0008787600000000, 0.0000181500000000, 0.0003346400000000 ] - [ -0.0016781500000000, 0.0000000000000000, 0.0004001800000000 ] - [ -0.0009288600000000, 0.0000000000000000, 0.0003767300000000 ] - [ -0.0005451200000000, 0.0021923400000000, 0.0028251300000000 ] - [ -0.0008787600000000, -0.0000181500000000, 0.0003346400000000 ] - [ -0.0006528800000000, -0.0001868600000000, -0.0005415900000000 ] - [ 0.0018832500000000, 0.0026199800000000, -0.0032468900000000 ] - [ -0.0008465300000000, 0.0000000000000000, -0.0005491500000000 ] - [ -0.0017117200000000, 0.0000000000000000, -0.0007490900000000 ] - [ -0.0006528800000000, 0.0001868600000000, -0.0005415900000000 ] - [ 0.0018832500000000, -0.0026199800000000, -0.0032468900000000 ] - [ 0.0102793200000000, 0.0000000000000000, 0.0014218400000000 ] - [ 0.0204593900000000, 0.0000000000000000, 0.0097704600000000 ] - [ 0.0105171700000000, -0.0002205800000000, 0.0016016800000000 ] - [ 0.0126946100000000, 0.0051020400000000, 0.0045988300000000 ] - [ 0.0105171700000000, 0.0002205800000000, 0.0016016800000000 ] - [ 0.0126946100000000, -0.0051020400000000, 0.0045988300000000 ] - [ -0.0084765400000000, -0.0000953700000000, 0.0001054200000000 ] - [ -0.0126052900000000, -0.0008504300000000, 0.0004518700000000 ] - [ -0.0083903900000000, 0.0000000000000000, 0.0000493100000000 ] - [ -0.0101108800000000, 0.0000000000000000, 0.0004733600000000 ] - [ -0.0084765400000000, 0.0000953700000000, 0.0001054200000000 ] - [ -0.0126052900000000, 0.0008504300000000, 0.0004518700000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0017174000000000, 0.0000000000000000, 0.0036379100000000 ] - [ 0.0003797100000000, 0.0000000000000000, 0.0016602300000000 ] - [ -0.0006775100000000, -0.0005568600000000, 0.0024421100000000 ] - [ -0.0001482300000000, 0.0003024500000000, 0.0018507100000000 ] - [ -0.0006775100000000, 0.0005568600000000, 0.0024421100000000 ] - [ -0.0001482300000000, -0.0003024500000000, 0.0018507100000000 ] - [ 0.0021133600000000, -0.0002239800000000, -0.0023154800000000 ] - [ 0.0007376000000000, 0.0006270600000000, -0.0004456300000000 ] - [ 0.0012174700000000, 0.0000000000000000, -0.0020169600000000 ] - [ 0.0007303800000000, 0.0000000000000000, -0.0008801100000000 ] - [ 0.0021133600000000, 0.0002239800000000, -0.0023154800000000 ] - [ 0.0007376000000000, -0.0006270600000000, -0.0004456300000000 ] - [ -0.0004549100000000, 0.0000000000000000, -0.0020627000000000 ] - [ -0.0038632700000000, 0.0000000000000000, 0.0008307500000000 ] - [ -0.0004758000000000, -0.0000150200000000, -0.0020801700000000 ] - [ -0.0019012200000000, 0.0000957700000000, -0.0023732700000000 ] - [ -0.0004758000000000, 0.0000150200000000, -0.0020801700000000 ] - [ -0.0019012200000000, -0.0000957700000000, -0.0023732700000000 ] - [ -0.0000040300000000, -0.0004232600000000, 0.0015172600000000 ] - [ 0.0013546200000000, -0.0000033800000000, 0.0021141500000000 ] - [ 0.0003519200000000, 0.0000000000000000, 0.0019267800000000 ] - [ 0.0013248200000000, 0.0000000000000000, 0.0021067700000000 ] - [ -0.0000040300000000, 0.0004232600000000, 0.0015172600000000 ] - [ 0.0013546200000000, 0.0000033800000000, 0.0021141500000000 ] - [ -0.0041770800000000, -0.0000373000000000, -0.0005749000000000 ] - [ -0.0249012800000000, -0.0103643100000000, -0.0024617600000000 ] - [ -0.0040744800000000, 0.0000000000000000, -0.0004685900000000 ] - [ -0.0081647100000000, 0.0000000000000000, -0.0012241000000000 ] - [ -0.0041770800000000, 0.0000373000000000, -0.0005749000000000 ] - [ -0.0249012800000000, 0.0103643100000000, -0.0024617600000000 ] - [ -0.0049478200000000, -0.0003905400000000, 0.0007364600000000 ] - [ -0.0047620300000000, 0.0000746600000000, 0.0001770400000000 ] - [ -0.0053501600000000, 0.0000000000000000, 0.0003280900000000 ] - [ -0.0047012400000000, 0.0000000000000000, 0.0001817600000000 ] - [ -0.0049478200000000, 0.0003905400000000, 0.0007364600000000 ] - [ -0.0047620300000000, -0.0000746600000000, 0.0001770400000000 ] - [ 0.0056450800000000, 0.0000000000000000, -0.0004941800000000 ] - [ 0.0047977000000000, 0.0000000000000000, -0.0007555800000000 ] - [ 0.0057097900000000, -0.0003108500000000, -0.0003700700000000 ] - [ 0.0047740500000000, 0.0000963700000000, -0.0007738400000000 ] - [ 0.0057097900000000, 0.0003108500000000, -0.0003700700000000 ] - [ 0.0047740500000000, -0.0000963700000000, -0.0007738400000000 ] - [ 0.0015669800000000, 0.0000000000000000, 0.0011675500000000 ] - [ 0.0061982400000000, 0.0000000000000000, 0.0002497500000000 ] - [ 0.0020452500000000, -0.0023762100000000, 0.0003595900000000 ] - [ 0.0063262400000000, -0.0001177600000000, 0.0004157300000000 ] - [ 0.0020452500000000, 0.0023762100000000, 0.0003595900000000 ] - [ 0.0063262400000000, 0.0001177600000000, 0.0004157300000000 ] - [ -0.0100538800000000, 0.0000374300000000, 0.0014077400000000 ] - [ -0.0095581400000000, -0.0000750300000000, 0.0014798800000000 ] - [ -0.0100530000000000, 0.0000000000000000, 0.0014396100000000 ] - [ -0.0095565800000000, 0.0000000000000000, 0.0013321400000000 ] - [ -0.0100538800000000, -0.0000374300000000, 0.0014077400000000 ] - [ -0.0095581400000000, 0.0000750300000000, 0.0014798800000000 ] - [ -0.0023477700000000, 0.0000000000000000, 0.0071467100000000 ] - [ 0.0006207700000000, 0.0000000000000000, 0.0003139100000000 ] - [ 0.0016732600000000, 0.0003398600000000, 0.0008873800000000 ] - [ 0.0007788400000000, 0.0000040200000000, 0.0003518200000000 ] - [ 0.0016732600000000, -0.0003398600000000, 0.0008873800000000 ] - [ 0.0007788400000000, -0.0000040200000000, 0.0003518200000000 ] - [ 0.0849347800000000, 0.0000000000000000, -0.0026913200000000 ] - [ 0.0084392900000000, 0.0000000000000000, -0.0001035000000000 ] - [ 0.0105796300000000, -0.0009655200000000, -0.0008767100000000 ] - [ 0.0082209300000000, -0.0000148200000000, -0.0000328500000000 ] - [ 0.0105796300000000, 0.0009655200000000, -0.0008767100000000 ] - [ 0.0082209300000000, 0.0000148200000000, -0.0000328500000000 ] - [ 0.0087918100000000, 0.0000000000000000, -0.0000055300000000 ] - [ 0.0087919000000000, 0.0000000000000000, 0.0006112600000000 ] - [ 0.0088553200000000, 0.0002495300000000, 0.0002374600000000 ] - [ 0.0088540300000000, -0.0001069900000000, 0.0006026000000000 ] - [ 0.0088553200000000, -0.0002495300000000, 0.0002374600000000 ] - [ 0.0088540300000000, 0.0001069900000000, 0.0006026000000000 ] - [ 0.0100385300000000, 0.0000000000000000, -0.0012811900000000 ] - [ 0.0095100100000000, 0.0000000000000000, -0.0011773800000000 ] - [ 0.0099717000000000, 0.0001994100000000, -0.0013528000000000 ] - [ 0.0095134200000000, 0.0000279200000000, -0.0011595400000000 ] - [ 0.0099717000000000, -0.0001994100000000, -0.0013528000000000 ] - [ 0.0095134200000000, -0.0000279200000000, -0.0011595400000000 ] - [ -0.0092811400000000, 0.0001917500000000, 0.0000169500000000 ] - [ -0.0089027900000000, -0.0000217500000000, -0.0002343500000000 ] - [ -0.0090540800000000, 0.0000000000000000, -0.0001827100000000 ] - [ -0.0088542500000000, 0.0000000000000000, -0.0001320300000000 ] - [ -0.0092811400000000, -0.0001917500000000, 0.0000169500000000 ] - [ -0.0089027900000000, 0.0000217500000000, -0.0002343500000000 ] - [ -0.0137483000000000, 0.0073835300000000, 0.0030137900000000 ] - [ -0.0103263400000000, -0.0003117300000000, -0.0014100300000000 ] - [ -0.0095554500000000, 0.0000000000000000, -0.0016942600000000 ] - [ -0.0108292800000000, 0.0000000000000000, -0.0014277200000000 ] - [ -0.0137483000000000, -0.0073835300000000, 0.0030137900000000 ] - [ -0.0103263400000000, 0.0003117300000000, -0.0014100300000000 ] - [ 0.0006931600000000, 0.0000000000000000, -0.0004462500000000 ] - [ 0.0019514500000000, 0.0000000000000000, -0.0006633800000000 ] - [ 0.0008511700000000, 0.0000917400000000, -0.0005667700000000 ] - [ 0.0018730300000000, 0.0000910900000000, -0.0004864700000000 ] - [ 0.0008511700000000, -0.0000917400000000, -0.0005667700000000 ] - [ 0.0018730300000000, -0.0000910900000000, -0.0004864700000000 ] - [ -0.0019717300000000, 0.0022024000000000, -0.0017960800000000 ] - [ -0.0016418400000000, -0.0000190900000000, 0.0006975000000000 ] - [ -0.0008378500000000, 0.0000000000000000, 0.0006350400000000 ] - [ -0.0015902300000000, 0.0000000000000000, 0.0006565600000000 ] - [ -0.0019717300000000, -0.0022024000000000, -0.0017960800000000 ] - [ -0.0016418400000000, 0.0000190900000000, 0.0006975000000000 ] - [ -0.0018693200000000, 0.0001888400000000, -0.0004907700000000 ] - [ -0.0043886900000000, -0.0026084900000000, 0.0021764600000000 ] - [ -0.0016720900000000, 0.0000000000000000, -0.0004844100000000 ] - [ -0.0008051800000000, 0.0000000000000000, -0.0002868200000000 ] - [ -0.0018693200000000, -0.0001888400000000, -0.0004907700000000 ] - [ -0.0043886900000000, 0.0026084900000000, 0.0021764600000000 ] - [ 0.0092341300000000, 0.0000000000000000, 0.0011531100000000 ] - [ -0.0008051900000000, 0.0000000000000000, -0.0070649100000000 ] - [ 0.0089884700000000, 0.0002306500000000, 0.0009699400000000 ] - [ 0.0068334000000000, -0.0050943900000000, -0.0020326400000000 ] - [ 0.0089884700000000, -0.0002306500000000, 0.0009699400000000 ] - [ 0.0068334000000000, 0.0050943900000000, -0.0020326400000000 ] - [ -0.0094789000000000, 0.0000842900000000, 0.0003321500000000 ] - [ -0.0053297100000000, 0.0008117600000000, -0.0000450400000000 ] - [ -0.0095523900000000, 0.0000000000000000, 0.0003860400000000 ] - [ -0.0078300800000000, 0.0000000000000000, -0.0000354900000000 ] - [ -0.0094789000000000, -0.0000842900000000, 0.0003321500000000 ] - [ -0.0053297100000000, -0.0008117600000000, -0.0000450400000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009090900000000, 0.0007150100000000, 0.0020185700000000 ] - [ -0.0008997300000000, 0.0012712900000000, 0.0020254300000000 ] - [ -0.0003803500000000, -0.0002827200000000, 0.0022133900000000 ] - [ -0.0017182200000000, -0.0005297700000000, 0.0020549200000000 ] - [ -0.0014059800000000, -0.0002956500000000, 0.0018321300000000 ] - [ -0.0000787400000000, -0.0005301600000000, 0.0019905200000000 ] - [ 0.0012470200000000, 0.0002406900000000, -0.0022508800000000 ] - [ 0.0004564900000000, 0.0004575600000000, -0.0024072100000000 ] - [ 0.0008921400000000, -0.0002634900000000, -0.0020233500000000 ] - [ 0.0008921900000000, -0.0010076900000000, -0.0020268500000000 ] - [ 0.0005262400000000, 0.0002355300000000, -0.0017914900000000 ] - [ 0.0013298200000000, 0.0004652700000000, -0.0016531600000000 ] - [ -0.0008955300000000, 0.0000828800000000, -0.0020224800000000 ] - [ -0.0008784900000000, 0.0022229300000000, -0.0020207500000000 ] - [ -0.0008992300000000, -0.0000373900000000, -0.0020129000000000 ] - [ -0.0006438700000000, -0.0005430300000000, -0.0013233300000000 ] - [ -0.0008932100000000, -0.0000403700000000, -0.0020290500000000 ] - [ -0.0011291000000000, -0.0005507900000000, -0.0027106800000000 ] - [ 0.0010932500000000, 0.0002433200000000, 0.0012759100000000 ] - [ 0.0008982700000000, 0.0000246400000000, 0.0020134400000000 ] - [ 0.0008951600000000, -0.0004046600000000, 0.0020213200000000 ] - [ 0.0008904400000000, -0.0000561400000000, 0.0020221900000000 ] - [ 0.0007075300000000, 0.0002386000000000, 0.0027709300000000 ] - [ 0.0008839200000000, 0.0000265000000000, 0.0020287800000000 ] - [ -0.0050243300000000, 0.0001723200000000, -0.0004011100000000 ] - [ 0.0061946600000000, 0.0125593700000000, 0.0024672200000000 ] - [ -0.0051303900000000, -0.0004141500000000, -0.0004065600000000 ] - [ -0.0051247700000000, -0.0102605100000000, -0.0004034100000000 ] - [ -0.0052352800000000, 0.0001711300000000, -0.0004048300000000 ] - [ -0.0156538300000000, 0.0119794400000000, -0.0029503100000000 ] - [ -0.0046637500000000, -0.0001142900000000, 0.0008271400000000 ] - [ -0.0051925600000000, 0.0002287300000000, 0.0005701100000000 ] - [ -0.0051236100000000, -0.0004401400000000, 0.0004090900000000 ] - [ -0.0051281900000000, -0.0006296000000000, 0.0004079600000000 ] - [ -0.0055949100000000, -0.0001183700000000, -0.0000433800000000 ] - [ -0.0050607200000000, 0.0002286600000000, 0.0002421800000000 ] - [ 0.0051203000000000, 0.0002310500000000, -0.0004068000000000 ] - [ 0.0051285800000000, 0.0004179100000000, -0.0004062600000000 ] - [ 0.0052919200000000, -0.0002336200000000, -0.0003648400000000 ] - [ 0.0049365100000000, -0.0002653400000000, -0.0005218600000000 ] - [ 0.0049504900000000, -0.0002378800000000, -0.0004449900000000 ] - [ 0.0053188500000000, -0.0002669700000000, -0.0002835800000000 ] - [ 0.0051277400000000, 0.0051720800000000, 0.0004298000000000 ] - [ 0.0051190000000000, 0.0004112500000000, 0.0004062600000000 ] - [ 0.0060198700000000, -0.0024711800000000, -0.0003646100000000 ] - [ 0.0051222800000000, -0.0001895900000000, 0.0003953600000000 ] - [ 0.0042635300000000, -0.0025197300000000, 0.0011616900000000 ] - [ 0.0051150500000000, -0.0001864000000000, 0.0004124800000000 ] - [ -0.0097573800000000, -0.0000440700000000, 0.0012729700000000 ] - [ -0.0097230300000000, -0.0002260300000000, 0.0011208600000000 ] - [ -0.0097551100000000, 0.0001095500000000, 0.0012854400000000 ] - [ -0.0097585600000000, 0.0003007400000000, 0.0012860600000000 ] - [ -0.0097426200000000, -0.0000296500000000, 0.0012977600000000 ] - [ -0.0097876700000000, -0.0002089700000000, 0.0014545200000000 ] - [ 0.0012782600000000, 0.0005077300000000, 0.0004754700000000 ] - [ 0.0012619600000000, -0.0001057000000000, 0.0005182200000000 ] - [ 0.0009017700000000, 0.0004294300000000, 0.0010723000000000 ] - [ 0.0013824400000000, 0.0000936400000000, 0.0005641600000000 ] - [ 0.0016099800000000, 0.0004336000000000, -0.0000361200000000 ] - [ 0.0011412300000000, 0.0000919000000000, 0.0004705700000000 ] - [ 0.0081401600000000, -0.0645156200000000, -0.0005293500000000 ] - [ 0.0089741200000000, -0.0001639000000000, -0.0002193600000000 ] - [ 0.0079804300000000, 0.0058922800000000, 0.0000718000000000 ] - [ 0.0089532100000000, 0.0001356700000000, -0.0002013700000000 ] - [ 0.0099447800000000, 0.0057977500000000, -0.0004974700000000 ] - [ 0.0090069600000000, 0.0001242100000000, -0.0002391300000000 ] - [ 0.0089730900000000, -0.0002323500000000, 0.0002206700000000 ] - [ 0.0089711700000000, -0.0002323900000000, 0.0002162900000000 ] - [ 0.0088595400000000, 0.0002504200000000, 0.0001670700000000 ] - [ 0.0092149700000000, 0.0002533500000000, -0.0000789400000000 ] - [ 0.0090957300000000, 0.0002434300000000, 0.0002726400000000 ] - [ 0.0087396600000000, 0.0002406800000000, 0.0005123800000000 ] - [ 0.0097561900000000, -0.0003148600000000, -0.0012855900000000 ] - [ 0.0097587600000000, -0.0001110100000000, -0.0012874200000000 ] - [ 0.0097085700000000, 0.0001881000000000, -0.0012817100000000 ] - [ 0.0097775000000000, 0.0000896000000000, -0.0012690200000000 ] - [ 0.0097922000000000, 0.0001796900000000, -0.0012881800000000 ] - [ 0.0097304600000000, 0.0000760700000000, -0.0013053100000000 ] - [ -0.0091757700000000, 0.0000034500000000, -0.0002409600000000 ] - [ -0.0089668000000000, -0.0001131500000000, -0.0001684500000000 ] - [ -0.0089705300000000, 0.0001590200000000, -0.0002183900000000 ] - [ -0.0089715400000000, 0.0003681600000000, -0.0002186100000000 ] - [ -0.0087716800000000, 0.0000181300000000, -0.0001974100000000 ] - [ -0.0089876800000000, -0.0001014100000000, -0.0002695400000000 ] - [ -0.0127525200000000, 0.0018950000000000, 0.0009553900000000 ] - [ -0.0096144700000000, -0.0002934600000000, -0.0012007100000000 ] - [ -0.0097599100000000, 0.0010809200000000, -0.0012852900000000 ] - [ -0.0097549200000000, 0.0003661600000000, -0.0012853200000000 ] - [ -0.0067606300000000, 0.0019432900000000, -0.0035385800000000 ] - [ -0.0098824500000000, -0.0002831000000000, -0.0013703200000000 ] - [ 0.0012621000000000, -0.0000904000000000, -0.0005168900000000 ] - [ 0.0012558800000000, -0.0003599600000000, -0.0005149600000000 ] - [ 0.0011941900000000, 0.0000728300000000, -0.0005247000000000 ] - [ 0.0016201500000000, 0.0004335900000000, 0.0000447600000000 ] - [ 0.0013296000000000, 0.0000731400000000, -0.0005069100000000 ] - [ 0.0008937700000000, 0.0004338700000000, -0.0010770800000000 ] - [ -0.0031900800000000, 0.0014906500000000, -0.0018042500000000 ] - [ -0.0010989100000000, -0.0000905800000000, 0.0003832600000000 ] - [ -0.0012617600000000, 0.0003605000000000, 0.0005148300000000 ] - [ -0.0012565200000000, 0.0001939400000000, 0.0005162500000000 ] - [ 0.0006700200000000, 0.0014949100000000, 0.0028469700000000 ] - [ -0.0014152100000000, -0.0000899100000000, 0.0006470500000000 ] - [ -0.0013409600000000, -0.0000526900000000, -0.0005268500000000 ] - [ 0.0036389700000000, 0.0012717700000000, -0.0038300200000000 ] - [ -0.0012569800000000, 0.0000631700000000, -0.0005174900000000 ] - [ -0.0012585600000000, 0.0009263600000000, -0.0005221300000000 ] - [ -0.0011707700000000, -0.0000496000000000, -0.0005072400000000 ] - [ -0.0061307500000000, 0.0012707500000000, 0.0027526000000000 ] - [ 0.0097604700000000, -0.0000053900000000, 0.0012874900000000 ] - [ 0.0097724400000000, -0.0053395100000000, 0.0013077700000000 ] - [ 0.0094487000000000, 0.0001701000000000, 0.0011581900000000 ] - [ 0.0127942200000000, 0.0110332500000000, 0.0046827800000000 ] - [ 0.0100628100000000, 0.0001606200000000, 0.0014168200000000 ] - [ 0.0067256700000000, 0.0109675600000000, -0.0020996400000000 ] - [ -0.0090689500000000, -0.0000499200000000, 0.0002297000000000 ] - [ -0.0098230800000000, 0.0023025100000000, 0.0060691800000000 ] - [ -0.0089675500000000, 0.0000599100000000, 0.0002186400000000 ] - [ -0.0089783400000000, 0.0018465600000000, 0.0002227400000000 ] - [ -0.0088782100000000, -0.0000386100000000, 0.0002082900000000 ] - [ -0.0081496000000000, 0.0023377700000000, -0.0056033600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0029707100000000, 0.0000000000000000, 0.0027568500000000 ] - [ -0.0001768100000000, 0.0000000000000000, 0.0025636200000000 ] - [ -0.0012327600000000, 0.0001467500000000, 0.0029375100000000 ] - [ -0.0003691600000000, 0.0003260400000000, 0.0023070000000000 ] - [ -0.0012327600000000, -0.0001467500000000, 0.0029375100000000 ] - [ -0.0003691600000000, -0.0003260400000000, 0.0023070000000000 ] - [ 0.0018073100000000, -0.0004614900000000, -0.0021765300000000 ] - [ 0.0005324100000000, -0.0001160700000000, -0.0023017300000000 ] - [ 0.0011988200000000, 0.0000000000000000, -0.0021842500000000 ] - [ 0.0006650300000000, 0.0000000000000000, -0.0020207500000000 ] - [ 0.0018073100000000, 0.0004614900000000, -0.0021765300000000 ] - [ 0.0005324100000000, 0.0001160700000000, -0.0023017300000000 ] - [ -0.0008511800000000, 0.0000000000000000, -0.0019620800000000 ] - [ -0.0035359700000000, 0.0000000000000000, 0.0036212700000000 ] - [ -0.0008570000000000, 0.0000265000000000, -0.0019401600000000 ] - [ -0.0008128800000000, 0.0006685000000000, -0.0022117100000000 ] - [ -0.0008570000000000, -0.0000265000000000, -0.0019401600000000 ] - [ -0.0008128800000000, -0.0006685000000000, -0.0022117100000000 ] - [ 0.0004299900000000, -0.0003766900000000, 0.0005835800000000 ] - [ 0.0009325700000000, -0.0000303800000000, 0.0018944100000000 ] - [ 0.0008515000000000, 0.0000000000000000, 0.0015755000000000 ] - [ 0.0009076900000000, 0.0000000000000000, 0.0019112100000000 ] - [ 0.0004299900000000, 0.0003766900000000, 0.0005835800000000 ] - [ 0.0009325700000000, 0.0000303800000000, 0.0018944100000000 ] - [ -0.0048403900000000, 0.0000845000000000, -0.0000407100000000 ] - [ 0.0019300400000000, 0.0099967100000000, 0.0106241500000000 ] - [ -0.0047002200000000, 0.0000000000000000, -0.0000547200000000 ] - [ -0.0054457100000000, 0.0000000000000000, 0.0003164200000000 ] - [ -0.0048403900000000, -0.0000845000000000, -0.0000407100000000 ] - [ 0.0019300400000000, -0.0099967100000000, 0.0106241500000000 ] - [ -0.0063482400000000, 0.0002419700000000, -0.0020400200000000 ] - [ -0.0049187600000000, 0.0001462600000000, 0.0002004100000000 ] - [ -0.0052056100000000, 0.0000000000000000, 0.0001298800000000 ] - [ -0.0050724300000000, 0.0000000000000000, 0.0002366300000000 ] - [ -0.0063482400000000, -0.0002419700000000, -0.0020400200000000 ] - [ -0.0049187600000000, -0.0001462600000000, 0.0002004100000000 ] - [ 0.0051098700000000, 0.0000000000000000, -0.0009540000000000 ] - [ 0.0052295100000000, 0.0000000000000000, -0.0014832200000000 ] - [ 0.0050177500000000, -0.0000274600000000, -0.0008737000000000 ] - [ 0.0050014500000000, 0.0003021500000000, -0.0013423700000000 ] - [ 0.0050177500000000, 0.0000274600000000, -0.0008737000000000 ] - [ 0.0050014500000000, -0.0003021500000000, -0.0013423700000000 ] - [ -0.0058393100000000, 0.0000000000000000, 0.0274595700000000 ] - [ 0.0051640600000000, 0.0000000000000000, 0.0004489900000000 ] - [ 0.0055149800000000, -0.0021511900000000, 0.0017719800000000 ] - [ 0.0053036100000000, -0.0001126700000000, 0.0004065700000000 ] - [ 0.0055149800000000, 0.0021511900000000, 0.0017719800000000 ] - [ 0.0053036100000000, 0.0001126700000000, 0.0004065700000000 ] - [ -0.0098039000000000, -0.0000207800000000, 0.0014065100000000 ] - [ -0.0101971900000000, -0.0006118400000000, 0.0022333500000000 ] - [ -0.0097562600000000, 0.0000000000000000, 0.0014631200000000 ] - [ -0.0098687700000000, 0.0000000000000000, 0.0015523500000000 ] - [ -0.0098039000000000, 0.0000207800000000, 0.0014065100000000 ] - [ -0.0101971900000000, 0.0006118400000000, 0.0022333500000000 ] - [ -0.0022010100000000, 0.0000000000000000, 0.0102184000000000 ] - [ 0.0013586000000000, 0.0000000000000000, 0.0005911300000000 ] - [ 0.0010459200000000, 0.0003503500000000, 0.0007221100000000 ] - [ 0.0012721400000000, 0.0000153300000000, 0.0005869500000000 ] - [ 0.0010459200000000, -0.0003503500000000, 0.0007221100000000 ] - [ 0.0012721400000000, -0.0000153300000000, 0.0005869500000000 ] - [ 0.0113817300000000, 0.0000000000000000, -0.0840470400000000 ] - [ 0.0088550200000000, 0.0000000000000000, -0.0003006200000000 ] - [ 0.0096470100000000, -0.0002871400000000, -0.0010516700000000 ] - [ 0.0087889700000000, -0.0000121400000000, -0.0003304500000000 ] - [ 0.0096470100000000, 0.0002871400000000, -0.0010516700000000 ] - [ 0.0087889700000000, 0.0000121400000000, -0.0003304500000000 ] - [ 0.0093623200000000, 0.0000000000000000, 0.0005380000000000 ] - [ 0.0087483300000000, 0.0000000000000000, 0.0005384300000000 ] - [ 0.0093588800000000, -0.0002874500000000, 0.0005132500000000 ] - [ 0.0089939400000000, -0.0000460300000000, 0.0005143800000000 ] - [ 0.0093588800000000, 0.0002874500000000, 0.0005132500000000 ] - [ 0.0089939400000000, 0.0000460300000000, 0.0005143800000000 ] - [ 0.0096822100000000, 0.0000000000000000, -0.0002054800000000 ] - [ 0.0096290100000000, 0.0000000000000000, -0.0011503100000000 ] - [ 0.0096087900000000, -0.0001818100000000, -0.0008382800000000 ] - [ 0.0096857800000000, -0.0000118900000000, -0.0011801400000000 ] - [ 0.0096087900000000, 0.0001818100000000, -0.0008382800000000 ] - [ 0.0096857800000000, 0.0000118900000000, -0.0011801400000000 ] - [ -0.0087417000000000, 0.0000157300000000, 0.0005866800000000 ] - [ -0.0089909800000000, -0.0000569400000000, -0.0000279300000000 ] - [ -0.0089354700000000, 0.0000000000000000, 0.0000279200000000 ] - [ -0.0088834800000000, 0.0000000000000000, 0.0000567200000000 ] - [ -0.0087417000000000, -0.0000157300000000, 0.0005866800000000 ] - [ -0.0089909800000000, 0.0000569400000000, -0.0000279300000000 ] - [ -0.0122156500000000, 0.0025612900000000, -0.0021319600000000 ] - [ -0.0097675700000000, 0.0001317600000000, -0.0014436300000000 ] - [ -0.0099704100000000, 0.0000000000000000, -0.0017637100000000 ] - [ -0.0100118600000000, 0.0000000000000000, -0.0014921700000000 ] - [ -0.0122156500000000, -0.0025612900000000, -0.0021319600000000 ] - [ -0.0097675700000000, -0.0001317600000000, -0.0014436300000000 ] - [ 0.0011136000000000, 0.0000000000000000, -0.0001651300000000 ] - [ 0.0016439100000000, 0.0000000000000000, -0.0000062500000000 ] - [ 0.0012567400000000, 0.0000087300000000, -0.0002378700000000 ] - [ 0.0018759600000000, 0.0003263500000000, 0.0003663700000000 ] - [ 0.0012567400000000, -0.0000087300000000, -0.0002378700000000 ] - [ 0.0018759600000000, -0.0003263500000000, 0.0003663700000000 ] - [ 0.0022368600000000, -0.0033618900000000, 0.0045998400000000 ] - [ -0.0014698400000000, -0.0000088900000000, 0.0005802200000000 ] - [ -0.0011646700000000, 0.0000000000000000, 0.0004059200000000 ] - [ -0.0013485000000000, 0.0000000000000000, 0.0005779300000000 ] - [ 0.0022368600000000, 0.0033618900000000, 0.0045998400000000 ] - [ -0.0014698400000000, 0.0000088900000000, 0.0005802200000000 ] - [ -0.0011192800000000, -0.0000969800000000, -0.0007632100000000 ] - [ -0.0051280100000000, -0.0026308000000000, -0.0010878500000000 ] - [ -0.0011988900000000, 0.0000000000000000, -0.0007696500000000 ] - [ -0.0011301800000000, 0.0000000000000000, -0.0008807000000000 ] - [ -0.0011192800000000, 0.0000969800000000, -0.0007632100000000 ] - [ -0.0051280100000000, 0.0026308000000000, -0.0010878500000000 ] - [ 0.0095482700000000, 0.0000000000000000, 0.0010287100000000 ] - [ 0.0152192500000000, 0.0000000000000000, 0.0020493400000000 ] - [ 0.0092828700000000, 0.0001896500000000, 0.0010996400000000 ] - [ 0.0103287200000000, 0.0002388100000000, 0.0018432600000000 ] - [ 0.0092828700000000, -0.0001896500000000, 0.0010996400000000 ] - [ 0.0103287200000000, -0.0002388100000000, 0.0018432600000000 ] - [ -0.0090914100000000, 0.0000042600000000, 0.0002096400000000 ] - [ -0.0087215300000000, 0.0058689600000000, 0.0057407100000000 ] - [ -0.0091413700000000, 0.0000000000000000, 0.0002353800000000 ] - [ -0.0087128100000000, 0.0000000000000000, -0.0002803500000000 ] - [ -0.0090914100000000, -0.0000042600000000, 0.0002096400000000 ] - [ -0.0087215300000000, -0.0058689600000000, 0.0057407100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011810700000000, 0.0000000000000000, 0.0012852000000000 ] - [ -0.0016016600000000, 0.0000000000000000, 0.0014780400000000 ] - [ -0.0005563400000000, -0.0001469800000000, 0.0011033000000000 ] - [ -0.0014129500000000, -0.0003245800000000, 0.0017321900000000 ] - [ -0.0005563400000000, 0.0001469800000000, 0.0011033000000000 ] - [ -0.0014129500000000, 0.0003245800000000, 0.0017321900000000 ] - [ -0.0000164500000000, 0.0004558300000000, -0.0018637200000000 ] - [ 0.0012558500000000, 0.0001163000000000, -0.0017298800000000 ] - [ 0.0005862900000000, 0.0000000000000000, -0.0018597200000000 ] - [ 0.0011209800000000, 0.0000000000000000, -0.0020094500000000 ] - [ -0.0000164500000000, -0.0004558300000000, -0.0018637200000000 ] - [ 0.0012558500000000, -0.0001163000000000, -0.0017298800000000 ] - [ -0.0009326800000000, 0.0000000000000000, -0.0020857500000000 ] - [ 0.0019121900000000, 0.0000000000000000, -0.0081915000000000 ] - [ -0.0009289200000000, -0.0000237700000000, -0.0021045700000000 ] - [ -0.0009770700000000, -0.0006688300000000, -0.0018390500000000 ] - [ -0.0009289200000000, 0.0000237700000000, -0.0021045700000000 ] - [ -0.0009770700000000, 0.0006688300000000, -0.0018390500000000 ] - [ 0.0013522200000000, 0.0003705400000000, 0.0034611600000000 ] - [ 0.0008568600000000, 0.0000282500000000, 0.0021509000000000 ] - [ 0.0009319600000000, 0.0000000000000000, 0.0024727600000000 ] - [ 0.0008797500000000, 0.0000000000000000, 0.0021358400000000 ] - [ 0.0013522200000000, -0.0003705400000000, 0.0034611600000000 ] - [ 0.0008568600000000, -0.0000282500000000, 0.0021509000000000 ] - [ -0.0054053500000000, -0.0000846400000000, -0.0007702100000000 ] - [ -0.0121271500000000, -0.0098556300000000, -0.0115207400000000 ] - [ -0.0055454200000000, 0.0000000000000000, -0.0007593600000000 ] - [ -0.0048279500000000, 0.0000000000000000, -0.0011407100000000 ] - [ -0.0054053500000000, 0.0000846400000000, -0.0007702100000000 ] - [ -0.0121271500000000, 0.0098556300000000, -0.0115207400000000 ] - [ -0.0038948700000000, -0.0002493500000000, 0.0028503900000000 ] - [ -0.0053307100000000, -0.0001471400000000, 0.0006068900000000 ] - [ -0.0050481600000000, 0.0000000000000000, 0.0006801600000000 ] - [ -0.0051785200000000, 0.0000000000000000, 0.0005744000000000 ] - [ -0.0038948700000000, 0.0002493500000000, 0.0028503900000000 ] - [ -0.0053307100000000, 0.0001471400000000, 0.0006068900000000 ] - [ 0.0051442100000000, 0.0000000000000000, 0.0001420800000000 ] - [ 0.0050137700000000, 0.0000000000000000, 0.0006762000000000 ] - [ 0.0052351700000000, 0.0000246400000000, 0.0000669700000000 ] - [ 0.0052431900000000, -0.0003072600000000, 0.0005364700000000 ] - [ 0.0052351700000000, -0.0000246400000000, 0.0000669700000000 ] - [ 0.0052431900000000, 0.0003072600000000, 0.0005364700000000 ] - [ 0.0152132000000000, 0.0000000000000000, -0.0253796000000000 ] - [ 0.0050931000000000, 0.0000000000000000, 0.0003657300000000 ] - [ 0.0047314200000000, 0.0021437800000000, -0.0009471700000000 ] - [ 0.0049540200000000, 0.0001105500000000, 0.0004051400000000 ] - [ 0.0047314200000000, -0.0021437800000000, -0.0009471700000000 ] - [ 0.0049540200000000, -0.0001105500000000, 0.0004051400000000 ] - [ -0.0097019100000000, 0.0000076200000000, 0.0011663300000000 ] - [ -0.0093008400000000, 0.0006080700000000, 0.0003303000000000 ] - [ -0.0097597200000000, 0.0000000000000000, 0.0011100700000000 ] - [ -0.0096455500000000, 0.0000000000000000, 0.0010221700000000 ] - [ -0.0097019100000000, -0.0000076200000000, 0.0011663300000000 ] - [ -0.0093008400000000, -0.0006080700000000, 0.0003303000000000 ] - [ 0.0046946900000000, 0.0000000000000000, -0.0090768600000000 ] - [ 0.0011561500000000, 0.0000000000000000, 0.0004405200000000 ] - [ 0.0014738000000000, -0.0003476400000000, 0.0003072300000000 ] - [ 0.0012441900000000, -0.0000142700000000, 0.0004433200000000 ] - [ 0.0014738000000000, 0.0003476400000000, 0.0003072300000000 ] - [ 0.0012441900000000, 0.0000142700000000, 0.0004433200000000 ] - [ 0.0072487100000000, 0.0000000000000000, 0.0829195100000000 ] - [ 0.0090850000000000, 0.0000000000000000, -0.0001349000000000 ] - [ 0.0083224600000000, 0.0002805800000000, 0.0006119100000000 ] - [ 0.0091608500000000, 0.0000242700000000, -0.0001065700000000 ] - [ 0.0083224600000000, -0.0002805800000000, 0.0006119100000000 ] - [ 0.0091608500000000, -0.0000242700000000, -0.0001065700000000 ] - [ 0.0085762100000000, 0.0000000000000000, -0.0001002000000000 ] - [ 0.0091941100000000, 0.0000000000000000, -0.0000997600000000 ] - [ 0.0085918600000000, 0.0003023200000000, -0.0000746100000000 ] - [ 0.0089582700000000, 0.0000578400000000, -0.0000734400000000 ] - [ 0.0085918600000000, -0.0003023200000000, -0.0000746100000000 ] - [ 0.0089582700000000, -0.0000578400000000, -0.0000734400000000 ] - [ 0.0098303600000000, 0.0000000000000000, -0.0023685500000000 ] - [ 0.0098851100000000, 0.0000000000000000, -0.0014223800000000 ] - [ 0.0098962300000000, 0.0001972700000000, -0.0017334500000000 ] - [ 0.0098180500000000, 0.0000257500000000, -0.0013913900000000 ] - [ 0.0098962300000000, -0.0001972700000000, -0.0017334500000000 ] - [ 0.0098180500000000, -0.0000257500000000, -0.0013913900000000 ] - [ -0.0092131100000000, -0.0000264300000000, -0.0010246300000000 ] - [ -0.0089596800000000, 0.0000455400000000, -0.0004114700000000 ] - [ -0.0090059800000000, 0.0000000000000000, -0.0004648600000000 ] - [ -0.0090556500000000, 0.0000000000000000, -0.0004954800000000 ] - [ -0.0092131100000000, 0.0000264300000000, -0.0010246300000000 ] - [ -0.0089596800000000, -0.0000455400000000, -0.0004114700000000 ] - [ -0.0072946500000000, -0.0025616600000000, -0.0004534500000000 ] - [ -0.0097416000000000, -0.0001465900000000, -0.0011292500000000 ] - [ -0.0095423500000000, 0.0000000000000000, -0.0008115100000000 ] - [ -0.0095125900000000, 0.0000000000000000, -0.0010808600000000 ] - [ -0.0072946500000000, 0.0025616600000000, -0.0004534500000000 ] - [ -0.0097416000000000, 0.0001465900000000, -0.0011292500000000 ] - [ 0.0014010400000000, 0.0000000000000000, -0.0008693500000000 ] - [ 0.0008771000000000, 0.0000000000000000, -0.0010346600000000 ] - [ 0.0012597300000000, -0.0000070000000000, -0.0007964300000000 ] - [ 0.0006479400000000, -0.0003229800000000, -0.0014026100000000 ] - [ 0.0012597300000000, 0.0000070000000000, -0.0007964300000000 ] - [ 0.0006479400000000, 0.0003229800000000, -0.0014026100000000 ] - [ -0.0047896500000000, 0.0034038100000000, -0.0035926300000000 ] - [ -0.0010500500000000, 0.0000079200000000, 0.0004546200000000 ] - [ -0.0013499300000000, 0.0000000000000000, 0.0006325100000000 ] - [ -0.0011694600000000, 0.0000000000000000, 0.0004578900000000 ] - [ -0.0047896500000000, -0.0034038100000000, -0.0035926300000000 ] - [ -0.0010500500000000, -0.0000079200000000, 0.0004546200000000 ] - [ -0.0014022600000000, 0.0000967200000000, -0.0002675100000000 ] - [ 0.0026287500000000, 0.0026431200000000, 0.0000746000000000 ] - [ -0.0013207400000000, 0.0000000000000000, -0.0002619500000000 ] - [ -0.0013889800000000, 0.0000000000000000, -0.0001464000000000 ] - [ -0.0014022600000000, -0.0000967200000000, -0.0002675100000000 ] - [ 0.0026287500000000, -0.0026431200000000, 0.0000746000000000 ] - [ 0.0099657200000000, 0.0000000000000000, 0.0015439300000000 ] - [ 0.0042926100000000, 0.0000000000000000, 0.0004849100000000 ] - [ 0.0102194400000000, -0.0001742600000000, 0.0014726700000000 ] - [ 0.0091518300000000, -0.0002771800000000, 0.0007027500000000 ] - [ 0.0102194400000000, 0.0001742600000000, 0.0014726700000000 ] - [ 0.0091518300000000, 0.0002771800000000, 0.0007027500000000 ] - [ -0.0088651100000000, -0.0000156000000000, 0.0002287800000000 ] - [ -0.0092187600000000, -0.0058025300000000, -0.0052430500000000 ] - [ -0.0088051700000000, 0.0000000000000000, 0.0002011400000000 ] - [ -0.0092222900000000, 0.0000000000000000, 0.0007106200000000 ] - [ -0.0088651100000000, 0.0000156000000000, 0.0002287800000000 ] - [ -0.0092187600000000, 0.0058025300000000, -0.0052430500000000 ]