# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d239759f-3aa6-42c2-96dc-932826e2ec22/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 BaNaZrF7 / Pnma (62) / materials id 560732](https://mdr.nims.go.jp/datasets/7d71a87f-7c38-46d1-ac3b-ce43299f05fa) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.065837960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.524244780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.147901290000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.028609720000000, 0.250000000000000, 0.673136240000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.971390280000000, 0.750000000000000, 0.326863760000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.528609720000000, 0.250000000000000, 0.826863760000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.471390280000000, 0.750000000000000, 0.173136240000000 ] mass: 137.327000 - symbol: Na # 5 coordinates: [ 0.135803760000000, 0.250000000000000, 0.054532110000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.864196240000000, 0.750000000000000, 0.945467890000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.364196240000000, 0.750000000000000, 0.554532110000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.635803760000000, 0.250000000000000, 0.445467890000000 ] mass: 22.989769 - symbol: Zr # 9 coordinates: [ 0.750286150000000, 0.250000000000000, 0.140492050000000 ] mass: 91.224000 - symbol: Zr # 10 coordinates: [ 0.250286150000000, 0.250000000000000, 0.359507950000000 ] mass: 91.224000 - symbol: Zr # 11 coordinates: [ 0.249713850000000, 0.750000000000000, 0.859507950000000 ] mass: 91.224000 - symbol: Zr # 12 coordinates: [ 0.749713850000000, 0.750000000000000, 0.640492050000000 ] mass: 91.224000 - symbol: F # 13 coordinates: [ 0.778438210000000, 0.997713010000000, 0.776272370000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.076222460000000, 0.517223730000000, 0.887632940000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.576222460000000, 0.517223730000000, 0.612367060000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.831188420000000, 0.990608240000000, 0.516144240000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.721561790000000, 0.002286990000000, 0.276272370000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.721561790000000, 0.497713010000000, 0.276272370000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.923777540000000, 0.017223730000000, 0.112367060000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.668811580000000, 0.009391760000000, 0.016144240000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.778438210000000, 0.502286990000000, 0.776272370000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.278438210000000, 0.502286990000000, 0.723727630000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.831188420000000, 0.509391760000000, 0.516144240000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.979860100000000, 0.750000000000000, 0.671420780000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.331188420000000, 0.509391760000000, 0.983855760000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.168811580000000, 0.009391760000000, 0.483855760000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.221561790000000, 0.497713010000000, 0.223727630000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.331188420000000, 0.990608240000000, 0.983855760000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.576222460000000, 0.982776270000000, 0.612367060000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.479860100000000, 0.750000000000000, 0.828579220000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.923777540000000, 0.482776270000000, 0.112367060000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.520139900000000, 0.250000000000000, 0.171420780000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.423777540000000, 0.482776270000000, 0.387632940000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.423777540000000, 0.017223730000000, 0.387632940000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.278438210000000, 0.997713010000000, 0.723727630000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.168811580000000, 0.490608240000000, 0.483855760000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.668811580000000, 0.490608240000000, 0.016144240000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.076222460000000, 0.982776270000000, 0.887632940000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.020139900000000, 0.250000000000000, 0.328579220000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.221561790000000, 0.002286990000000, 0.223727630000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.110304199613116, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.181020219020780, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.089702983008742 ] # c*unit_cell: lattice: - [ 9.065837960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.524244780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.147901290000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.028609720000000, 0.250000000000000, 0.673136240000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.971390280000000, 0.750000000000000, 0.326863760000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.528609720000000, 0.250000000000000, 0.826863760000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.471390280000000, 0.750000000000000, 0.173136240000000 ] mass: 137.327000 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.135803760000000, 0.250000000000000, 0.054532110000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.864196240000000, 0.750000000000000, 0.945467890000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.364196240000000, 0.750000000000000, 0.554532110000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.635803760000000, 0.250000000000000, 0.445467890000000 ] mass: 22.989769 reduced_to: 8 - symbol: Zr # 9 coordinates: [ 0.750286150000000, 0.250000000000000, 0.140492050000000 ] mass: 91.224000 reduced_to: 9 - symbol: Zr # 10 coordinates: [ 0.250286150000000, 0.250000000000000, 0.359507950000000 ] mass: 91.224000 reduced_to: 10 - symbol: Zr # 11 coordinates: [ 0.249713850000000, 0.750000000000000, 0.859507950000000 ] mass: 91.224000 reduced_to: 11 - symbol: Zr # 12 coordinates: [ 0.749713850000000, 0.750000000000000, 0.640492050000000 ] mass: 91.224000 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.778438210000000, 0.997713010000000, 0.776272370000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.076222460000000, 0.517223730000000, 0.887632940000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.576222460000000, 0.517223730000000, 0.612367060000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.831188420000000, 0.990608240000000, 0.516144240000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.721561790000000, 0.002286990000000, 0.276272370000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.721561790000000, 0.497713010000000, 0.276272370000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.923777540000000, 0.017223730000000, 0.112367060000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.668811580000000, 0.009391760000000, 0.016144240000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.778438210000000, 0.502286990000000, 0.776272370000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.278438210000000, 0.502286990000000, 0.723727630000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.831188420000000, 0.509391760000000, 0.516144240000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.979860100000000, 0.750000000000000, 0.671420780000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.331188420000000, 0.509391760000000, 0.983855760000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.168811580000000, 0.009391760000000, 0.483855760000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.221561790000000, 0.497713010000000, 0.223727630000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.331188420000000, 0.990608240000000, 0.983855760000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.576222460000000, 0.982776270000000, 0.612367060000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.479860100000000, 0.750000000000000, 0.828579220000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.923777540000000, 0.482776270000000, 0.112367060000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.520139900000000, 0.250000000000000, 0.171420780000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.423777540000000, 0.482776270000000, 0.387632940000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.423777540000000, 0.017223730000000, 0.387632940000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.278438210000000, 0.997713010000000, 0.723727630000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.168811580000000, 0.490608240000000, 0.483855760000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.668811580000000, 0.490608240000000, 0.016144240000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.076222460000000, 0.982776270000000, 0.887632940000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.020139900000000, 0.250000000000000, 0.328579220000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.221561790000000, 0.002286990000000, 0.223727630000000 ] mass: 18.998403 reduced_to: 40supercell: lattice: - [ 9.065837960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.048489560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.147901290000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.028609720000000, 0.125000000000000, 0.673136240000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.028609720000000, 0.625000000000000, 0.673136240000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.971390280000000, 0.375000000000000, 0.326863760000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.971390280000000, 0.875000000000000, 0.326863760000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.528609720000000, 0.125000000000000, 0.826863760000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.528609720000000, 0.625000000000000, 0.826863760000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.471390280000000, 0.375000000000000, 0.173136240000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.471390280000000, 0.875000000000000, 0.173136240000000 ] mass: 137.327000 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.135803760000000, 0.125000000000000, 0.054532110000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.135803760000000, 0.625000000000000, 0.054532110000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.864196240000000, 0.375000000000000, 0.945467890000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.864196240000000, 0.875000000000000, 0.945467890000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.364196240000000, 0.375000000000000, 0.554532110000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.364196240000000, 0.875000000000000, 0.554532110000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.635803760000000, 0.125000000000000, 0.445467890000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.635803760000000, 0.625000000000000, 0.445467890000000 ] mass: 22.989769 reduced_to: 15 - symbol: Zr # 17 coordinates: [ 0.750286150000000, 0.125000000000000, 0.140492050000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 18 coordinates: [ 0.750286150000000, 0.625000000000000, 0.140492050000000 ] mass: 91.224000 reduced_to: 17 - symbol: Zr # 19 coordinates: [ 0.250286150000000, 0.125000000000000, 0.359507950000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 20 coordinates: [ 0.250286150000000, 0.625000000000000, 0.359507950000000 ] mass: 91.224000 reduced_to: 19 - symbol: Zr # 21 coordinates: [ 0.249713850000000, 0.375000000000000, 0.859507950000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 22 coordinates: [ 0.249713850000000, 0.875000000000000, 0.859507950000000 ] mass: 91.224000 reduced_to: 21 - symbol: Zr # 23 coordinates: [ 0.749713850000000, 0.375000000000000, 0.640492050000000 ] mass: 91.224000 reduced_to: 23 - symbol: Zr # 24 coordinates: [ 0.749713850000000, 0.875000000000000, 0.640492050000000 ] mass: 91.224000 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.778438210000000, 0.498856505000000, 0.776272370000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.778438210000000, 0.998856505000000, 0.776272370000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.076222460000000, 0.258611865000000, 0.887632940000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.076222460000000, 0.758611865000000, 0.887632940000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.576222460000000, 0.258611865000000, 0.612367060000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.576222460000000, 0.758611865000000, 0.612367060000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.831188420000000, 0.495304120000000, 0.516144240000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.831188420000000, 0.995304120000000, 0.516144240000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.721561790000000, 0.001143495000000, 0.276272370000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.721561790000000, 0.501143495000000, 0.276272370000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.721561790000000, 0.248856505000000, 0.276272370000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.721561790000000, 0.748856505000000, 0.276272370000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.923777540000000, 0.008611865000000, 0.112367060000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.923777540000000, 0.508611865000000, 0.112367060000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.668811580000000, 0.004695880000000, 0.016144240000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.668811580000000, 0.504695880000000, 0.016144240000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 41 coordinates: [ 0.778438210000000, 0.251143495000000, 0.776272370000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.778438210000000, 0.751143495000000, 0.776272370000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.278438210000000, 0.251143495000000, 0.723727630000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 44 coordinates: [ 0.278438210000000, 0.751143495000000, 0.723727630000000 ] mass: 18.998403 reduced_to: 43 - symbol: F # 45 coordinates: [ 0.831188420000000, 0.254695880000000, 0.516144240000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.831188420000000, 0.754695880000000, 0.516144240000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.979860100000000, 0.375000000000000, 0.671420780000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 48 coordinates: [ 0.979860100000000, 0.875000000000000, 0.671420780000000 ] mass: 18.998403 reduced_to: 47 - symbol: F # 49 coordinates: [ 0.331188420000000, 0.254695880000000, 0.983855760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 50 coordinates: [ 0.331188420000000, 0.754695880000000, 0.983855760000000 ] mass: 18.998403 reduced_to: 49 - symbol: F # 51 coordinates: [ 0.168811580000000, 0.004695880000000, 0.483855760000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 52 coordinates: [ 0.168811580000000, 0.504695880000000, 0.483855760000000 ] mass: 18.998403 reduced_to: 51 - symbol: F # 53 coordinates: [ 0.221561790000000, 0.248856505000000, 0.223727630000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 54 coordinates: [ 0.221561790000000, 0.748856505000000, 0.223727630000000 ] mass: 18.998403 reduced_to: 53 - symbol: F # 55 coordinates: [ 0.331188420000000, 0.495304120000000, 0.983855760000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 56 coordinates: [ 0.331188420000000, 0.995304120000000, 0.983855760000000 ] mass: 18.998403 reduced_to: 55 - symbol: F # 57 coordinates: [ 0.576222460000000, 0.491388135000000, 0.612367060000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 58 coordinates: [ 0.576222460000000, 0.991388135000000, 0.612367060000000 ] mass: 18.998403 reduced_to: 57 - symbol: F # 59 coordinates: [ 0.479860100000000, 0.375000000000000, 0.828579220000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 60 coordinates: [ 0.479860100000000, 0.875000000000000, 0.828579220000000 ] mass: 18.998403 reduced_to: 59 - symbol: F # 61 coordinates: [ 0.923777540000000, 0.241388135000000, 0.112367060000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 62 coordinates: [ 0.923777540000000, 0.741388135000000, 0.112367060000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 63 coordinates: [ 0.520139900000000, 0.125000000000000, 0.171420780000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 64 coordinates: [ 0.520139900000000, 0.625000000000000, 0.171420780000000 ] mass: 18.998403 reduced_to: 63 - symbol: F # 65 coordinates: [ 0.423777540000000, 0.241388135000000, 0.387632940000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 66 coordinates: [ 0.423777540000000, 0.741388135000000, 0.387632940000000 ] mass: 18.998403 reduced_to: 65 - symbol: F # 67 coordinates: [ 0.423777540000000, 0.008611865000000, 0.387632940000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 68 coordinates: [ 0.423777540000000, 0.508611865000000, 0.387632940000000 ] mass: 18.998403 reduced_to: 67 - symbol: F # 69 coordinates: [ 0.278438210000000, 0.498856505000000, 0.723727630000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 70 coordinates: [ 0.278438210000000, 0.998856505000000, 0.723727630000000 ] mass: 18.998403 reduced_to: 69 - symbol: F # 71 coordinates: [ 0.168811580000000, 0.245304120000000, 0.483855760000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 72 coordinates: [ 0.168811580000000, 0.745304120000000, 0.483855760000000 ] mass: 18.998403 reduced_to: 71 - symbol: F # 73 coordinates: [ 0.668811580000000, 0.245304120000000, 0.016144240000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 74 coordinates: [ 0.668811580000000, 0.745304120000000, 0.016144240000000 ] mass: 18.998403 reduced_to: 73 - symbol: F # 75 coordinates: [ 0.076222460000000, 0.491388135000000, 0.887632940000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 76 coordinates: [ 0.076222460000000, 0.991388135000000, 0.887632940000000 ] mass: 18.998403 reduced_to: 75 - symbol: F # 77 coordinates: [ 0.020139900000000, 0.125000000000000, 0.328579220000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 78 coordinates: [ 0.020139900000000, 0.625000000000000, 0.328579220000000 ] mass: 18.998403 reduced_to: 77 - symbol: F # 79 coordinates: [ 0.221561790000000, 0.001143495000000, 0.223727630000000 ] mass: 18.998403 reduced_to: 79 - symbol: F # 80 coordinates: [ 0.221561790000000, 0.501143495000000, 0.223727630000000 ] mass: 18.998403 reduced_to: 79displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0608325600000000, 0.0000000000000000, -0.0037931800000000 ] - [ -0.0032133600000000, 0.0000000000000000, -0.0008802700000000 ] - [ -0.0033191100000000, -0.0000276100000000, 0.0017818000000000 ] - [ -0.0033191100000000, 0.0000276100000000, 0.0017818000000000 ] - [ 0.0132620700000000, 0.0000000000000000, -0.0005890900000000 ] - [ 0.0028165300000000, 0.0000000000000000, -0.0011098100000000 ] - [ 0.0014320000000000, 0.0003741600000000, 0.0002288300000000 ] - [ 0.0014320000000000, -0.0003741600000000, 0.0002288300000000 ] - [ -0.0010737500000000, 0.0000000000000000, 0.0008259100000000 ] - [ -0.0005791300000000, 0.0000000000000000, 0.0001913800000000 ] - [ -0.0009529800000000, -0.0010128900000000, -0.0015391200000000 ] - [ -0.0009529800000000, 0.0010128900000000, -0.0015391200000000 ] - [ 0.0027777500000000, 0.0023834000000000, -0.0013173600000000 ] - [ 0.0027777500000000, -0.0023834000000000, -0.0013173600000000 ] - [ 0.0033491300000000, 0.0000000000000000, 0.0024650900000000 ] - [ 0.0004950900000000, 0.0000000000000000, 0.0008348900000000 ] - [ -0.0000162600000000, 0.0000000000000000, -0.0005435500000000 ] - [ 0.0001758700000000, 0.0000000000000000, 0.0001971700000000 ] - [ 0.0028073500000000, 0.0000000000000000, -0.0119280900000000 ] - [ -0.0002267100000000, 0.0000000000000000, -0.0001060900000000 ] - [ 0.0004022000000000, 0.0126316000000000, 0.0097872000000000 ] - [ 0.0004022000000000, -0.0126316000000000, 0.0097872000000000 ] - [ 0.0095763600000000, -0.0190763900000000, 0.0020769500000000 ] - [ 0.0095763600000000, 0.0190763900000000, 0.0020769500000000 ] - [ 0.0001866000000000, 0.0022178800000000, 0.0013675700000000 ] - [ -0.0005902600000000, -0.0033557900000000, -0.0009227000000000 ] - [ 0.0041792500000000, -0.0000030400000000, -0.0004568300000000 ] - [ 0.0020276600000000, 0.0011096400000000, 0.0003561400000000 ] - [ -0.0045767500000000, -0.0002619900000000, -0.0003606900000000 ] - [ -0.0023293900000000, -0.0013438700000000, -0.0001356700000000 ] - [ 0.0008928400000000, 0.0020230300000000, -0.0011499100000000 ] - [ 0.0009207400000000, -0.0033345200000000, -0.0001804900000000 ] - [ -0.0004210400000000, 0.0000384600000000, -0.0008941500000000 ] - [ -0.0002317800000000, 0.0001113100000000, -0.0003857800000000 ] - [ -0.0004210400000000, -0.0000384600000000, -0.0008941500000000 ] - [ -0.0002317800000000, -0.0001113100000000, -0.0003857800000000 ] - [ 0.0006730400000000, -0.0001538100000000, -0.0000581300000000 ] - [ 0.0001975300000000, -0.0000260900000000, -0.0001824500000000 ] - [ -0.0006359100000000, 0.0000152700000000, 0.0009299100000000 ] - [ -0.0002704800000000, 0.0000641900000000, 0.0003138700000000 ] - [ -0.0005902600000000, 0.0033557900000000, -0.0009227000000000 ] - [ 0.0001866000000000, -0.0022178800000000, 0.0013675700000000 ] - [ 0.0090484600000000, 0.0000207100000000, -0.0032994500000000 ] - [ 0.0001152500000000, 0.0021331000000000, 0.0004132200000000 ] - [ 0.0009207400000000, 0.0033345200000000, -0.0001804900000000 ] - [ 0.0008928400000000, -0.0020230300000000, -0.0011499100000000 ] - [ 0.0053082800000000, 0.0010488400000000, 0.0007540600000000 ] - [ 0.0053082800000000, -0.0010488400000000, 0.0007540600000000 ] - [ -0.0010017200000000, -0.0001046100000000, -0.0013417600000000 ] - [ -0.0011071300000000, 0.0012618500000000, -0.0011296100000000 ] - [ 0.0033611700000000, -0.0013465200000000, 0.0012671300000000 ] - [ 0.0005421000000000, -0.0005617300000000, 0.0000669000000000 ] - [ 0.0002749300000000, -0.0009024600000000, 0.0009118500000000 ] - [ 0.0000671100000000, 0.0001133600000000, -0.0002828300000000 ] - [ -0.0011071300000000, -0.0012618500000000, -0.0011296100000000 ] - [ -0.0010017200000000, 0.0001046100000000, -0.0013417600000000 ] - [ -0.0023293900000000, 0.0013438700000000, -0.0001356700000000 ] - [ -0.0045767500000000, 0.0002619900000000, -0.0003606900000000 ] - [ -0.0031691300000000, -0.0007287700000000, -0.0001497400000000 ] - [ -0.0031691300000000, 0.0007287700000000, -0.0001497400000000 ] - [ 0.0006730400000000, 0.0001538100000000, -0.0000581300000000 ] - [ 0.0001975300000000, 0.0000260900000000, -0.0001824500000000 ] - [ -0.0013609200000000, 0.0000000000000000, 0.0003193200000000 ] - [ -0.0007169600000000, 0.0000000000000000, 0.0000754500000000 ] - [ -0.0020927500000000, -0.0006750000000000, 0.0004940200000000 ] - [ -0.0004387300000000, 0.0002397000000000, -0.0000544600000000 ] - [ -0.0020927500000000, 0.0006750000000000, 0.0004940200000000 ] - [ -0.0004387300000000, -0.0002397000000000, -0.0000544600000000 ] - [ 0.0001152500000000, -0.0021331000000000, 0.0004132200000000 ] - [ 0.0090484600000000, -0.0000207100000000, -0.0032994500000000 ] - [ 0.0033611700000000, 0.0013465200000000, 0.0012671300000000 ] - [ 0.0005421000000000, 0.0005617300000000, 0.0000669000000000 ] - [ -0.0006359100000000, -0.0000152700000000, 0.0009299100000000 ] - [ -0.0002704800000000, -0.0000641900000000, 0.0003138700000000 ] - [ 0.0020276600000000, -0.0011096400000000, 0.0003561400000000 ] - [ 0.0041792500000000, 0.0000030400000000, -0.0004568300000000 ] - [ 0.0029754000000000, 0.0000000000000000, 0.0004121600000000 ] - [ 0.0004460100000000, 0.0000000000000000, -0.0001878700000000 ] - [ 0.0002749300000000, 0.0009024600000000, 0.0009118500000000 ] - [ 0.0000671100000000, -0.0001133600000000, -0.0002828300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0605141800000000, 0.0000000000000000, 0.0036137200000000 ] - [ 0.0033468000000000, 0.0000000000000000, 0.0007706900000000 ] - [ 0.0031919400000000, 0.0000179300000000, -0.0016638800000000 ] - [ 0.0031919400000000, -0.0000179300000000, -0.0016638800000000 ] - [ -0.0131229100000000, 0.0000000000000000, 0.0007466200000000 ] - [ -0.0026778700000000, 0.0000000000000000, 0.0012229500000000 ] - [ -0.0015727000000000, -0.0003733800000000, -0.0003347200000000 ] - [ -0.0015727000000000, 0.0003733800000000, -0.0003347200000000 ] - [ 0.0007386400000000, 0.0000000000000000, -0.0011313200000000 ] - [ 0.0002506100000000, 0.0000000000000000, -0.0004888500000000 ] - [ 0.0012930900000000, 0.0010134900000000, 0.0018366000000000 ] - [ 0.0012930900000000, -0.0010134900000000, 0.0018366000000000 ] - [ -0.0024532200000000, -0.0023657100000000, 0.0010047400000000 ] - [ -0.0024532200000000, 0.0023657100000000, 0.0010047400000000 ] - [ -0.0036835100000000, 0.0000000000000000, -0.0021923000000000 ] - [ -0.0008206200000000, 0.0000000000000000, -0.0005413400000000 ] - [ 0.0000486700000000, 0.0000000000000000, 0.0005428000000000 ] - [ -0.0001557000000000, 0.0000000000000000, -0.0002039300000000 ] - [ -0.0028517000000000, 0.0000000000000000, 0.0119335100000000 ] - [ 0.0002313900000000, 0.0000000000000000, 0.0001205300000000 ] - [ -0.0004981800000000, -0.0125929900000000, -0.0097108300000000 ] - [ -0.0004981800000000, 0.0125929900000000, -0.0097108300000000 ] - [ -0.0095407800000000, 0.0192303100000000, -0.0021193200000000 ] - [ -0.0095407800000000, -0.0192303100000000, -0.0021193200000000 ] - [ 0.0000427300000000, -0.0022823600000000, -0.0012495200000000 ] - [ 0.0006308900000000, 0.0032081100000000, 0.0011381600000000 ] - [ -0.0040125900000000, -0.0000491800000000, 0.0006181500000000 ] - [ -0.0019012700000000, -0.0012117000000000, -0.0002042000000000 ] - [ 0.0046867200000000, 0.0001366400000000, 0.0002170900000000 ] - [ 0.0024524800000000, 0.0012556200000000, -0.0000126200000000 ] - [ -0.0010069700000000, -0.0020439500000000, 0.0012569200000000 ] - [ -0.0011469200000000, 0.0032379700000000, 0.0001954700000000 ] - [ 0.0001795500000000, 0.0000244300000000, 0.0010075400000000 ] - [ -0.0000092500000000, -0.0000509600000000, 0.0005002200000000 ] - [ 0.0001795500000000, -0.0000244300000000, 0.0010075400000000 ] - [ -0.0000092500000000, 0.0000509600000000, 0.0005002200000000 ] - [ -0.0008013400000000, 0.0000598300000000, -0.0000904900000000 ] - [ -0.0003198300000000, -0.0000688500000000, 0.0000315900000000 ] - [ 0.0007352600000000, 0.0000020500000000, -0.0008364300000000 ] - [ 0.0003722400000000, -0.0000484100000000, -0.0002103700000000 ] - [ 0.0006308900000000, -0.0032081100000000, 0.0011381600000000 ] - [ 0.0000427300000000, 0.0022823600000000, -0.0012495200000000 ] - [ -0.0082962000000000, 0.0003421200000000, 0.0032974800000000 ] - [ 0.0001289700000000, -0.0020639000000000, -0.0005286500000000 ] - [ -0.0011469200000000, -0.0032379700000000, 0.0001954700000000 ] - [ -0.0010069700000000, 0.0020439500000000, 0.0012569200000000 ] - [ -0.0049268700000000, -0.0010256400000000, -0.0005206900000000 ] - [ -0.0049268700000000, 0.0010256400000000, -0.0005206900000000 ] - [ 0.0009105400000000, 0.0001140400000000, 0.0012291500000000 ] - [ 0.0010039300000000, -0.0012416300000000, 0.0010213200000000 ] - [ -0.0031888700000000, 0.0013062200000000, -0.0014865800000000 ] - [ -0.0004363100000000, 0.0005796800000000, -0.0001738500000000 ] - [ -0.0005104700000000, 0.0008447300000000, -0.0010327500000000 ] - [ -0.0003041400000000, -0.0001744200000000, 0.0001664600000000 ] - [ 0.0010039300000000, 0.0012416300000000, 0.0010213200000000 ] - [ 0.0009105400000000, -0.0001140400000000, 0.0012291500000000 ] - [ 0.0024524800000000, -0.0012556200000000, -0.0000126200000000 ] - [ 0.0046867200000000, -0.0001366400000000, 0.0002170900000000 ] - [ 0.0036030900000000, 0.0007193700000000, -0.0000900800000000 ] - [ 0.0036030900000000, -0.0007193700000000, -0.0000900800000000 ] - [ -0.0008013400000000, -0.0000598300000000, -0.0000904900000000 ] - [ -0.0003198300000000, 0.0000688500000000, 0.0000315900000000 ] - [ 0.0009369900000000, 0.0000000000000000, -0.0000861800000000 ] - [ 0.0002901300000000, 0.0000000000000000, 0.0001594300000000 ] - [ 0.0019853200000000, 0.0007721500000000, -0.0003379400000000 ] - [ 0.0003215900000000, -0.0001418900000000, 0.0002041700000000 ] - [ 0.0019853200000000, -0.0007721500000000, -0.0003379400000000 ] - [ 0.0003215900000000, 0.0001418900000000, 0.0002041700000000 ] - [ 0.0001289700000000, 0.0020639000000000, -0.0005286500000000 ] - [ -0.0082962000000000, -0.0003421200000000, 0.0032974800000000 ] - [ -0.0031888700000000, -0.0013062200000000, -0.0014865800000000 ] - [ -0.0004363100000000, -0.0005796800000000, -0.0001738500000000 ] - [ 0.0007352600000000, -0.0000020500000000, -0.0008364300000000 ] - [ 0.0003722400000000, 0.0000484100000000, -0.0002103700000000 ] - [ -0.0019012700000000, 0.0012117000000000, -0.0002042000000000 ] - [ -0.0040125900000000, 0.0000491800000000, 0.0006181500000000 ] - [ -0.0034007000000000, 0.0000000000000000, -0.0006603100000000 ] - [ -0.0008693100000000, 0.0000000000000000, -0.0000502500000000 ] - [ -0.0005104700000000, -0.0008447300000000, -0.0010327500000000 ] - [ -0.0003041400000000, 0.0001744200000000, 0.0001664600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000789400000000, -0.0610783200000000, -0.0001099400000000 ] - [ 0.0000707500000000, 0.0129995400000000, -0.0000534800000000 ] - [ -0.0000905000000000, 0.0015982600000000, -0.0045350000000000 ] - [ -0.0000448800000000, 0.0016194400000000, 0.0046288200000000 ] - [ 0.0000674400000000, -0.0085220100000000, 0.0000506100000000 ] - [ 0.0000664700000000, 0.0055659800000000, 0.0000594500000000 ] - [ 0.0003044300000000, 0.0001760900000000, 0.0005154000000000 ] - [ -0.0004429000000000, 0.0001870300000000, -0.0006247600000000 ] - [ -0.0001651000000000, -0.0027895900000000, -0.0001520100000000 ] - [ -0.0001637800000000, 0.0016594200000000, -0.0001471800000000 ] - [ -0.0011686400000000, 0.0012046600000000, 0.0029442200000000 ] - [ 0.0014917700000000, 0.0012115300000000, -0.0026338900000000 ] - [ 0.0018810500000000, 0.0014734900000000, -0.0017972500000000 ] - [ -0.0015425900000000, 0.0014826600000000, 0.0014934400000000 ] - [ -0.0001616900000000, -0.0030217100000000, 0.0001504800000000 ] - [ -0.0001654100000000, 0.0019284900000000, 0.0001459500000000 ] - [ 0.0000069400000000, -0.0055698100000000, -0.0000096200000000 ] - [ 0.0000041500000000, 0.0044506700000000, -0.0000058100000000 ] - [ -0.0000160000000000, -0.0153632500000000, 0.0000392100000000 ] - [ 0.0000103400000000, 0.0061851100000000, -0.0000035900000000 ] - [ 0.0100693800000000, 0.0113158000000000, 0.0106548800000000 ] - [ -0.0100154800000000, 0.0113530100000000, -0.0105779100000000 ] - [ -0.0208034400000000, 0.0130352600000000, -0.0032273300000000 ] - [ 0.0205994300000000, 0.0130381900000000, 0.0031825300000000 ] - [ 0.0014606900000000, -0.0040232000000000, -0.0020245000000000 ] - [ -0.0024582000000000, 0.0025772100000000, 0.0008481500000000 ] - [ -0.0019048300000000, 0.0015258300000000, -0.0010899400000000 ] - [ -0.0003507100000000, -0.0030079200000000, 0.0010665300000000 ] - [ 0.0024163300000000, 0.0023144400000000, 0.0003324300000000 ] - [ -0.0020684900000000, -0.0029342900000000, -0.0004276300000000 ] - [ 0.0001622100000000, -0.0036305200000000, 0.0024443100000000 ] - [ -0.0014867200000000, 0.0016803200000000, -0.0012894800000000 ] - [ -0.0003626000000000, 0.0011322400000000, -0.0010305000000000 ] - [ 0.0000927500000000, -0.0009809400000000, 0.0008008100000000 ] - [ 0.0001236800000000, 0.0010734300000000, 0.0011431000000000 ] - [ -0.0003312700000000, -0.0010430400000000, -0.0006849000000000 ] - [ -0.0009433200000000, 0.0012470400000000, 0.0005445900000000 ] - [ 0.0005718900000000, -0.0011992800000000, -0.0002866300000000 ] - [ -0.0000225600000000, 0.0011842300000000, 0.0010295600000000 ] - [ 0.0000049300000000, -0.0010227700000000, -0.0006133600000000 ] - [ 0.0026322800000000, 0.0027259100000000, -0.0007196600000000 ] - [ -0.0012080600000000, -0.0039621600000000, 0.0021368900000000 ] - [ 0.0024705900000000, 0.0041456200000000, -0.0017982300000000 ] - [ 0.0008051700000000, -0.0031706400000000, -0.0004560000000000 ] - [ 0.0013202500000000, 0.0017939900000000, 0.0013558600000000 ] - [ -0.0002534900000000, -0.0036125300000000, -0.0023267600000000 ] - [ 0.0050304200000000, 0.0023695900000000, 0.0008888300000000 ] - [ -0.0046581000000000, 0.0017663400000000, -0.0006498000000000 ] - [ -0.0017949700000000, 0.0015246300000000, -0.0020241300000000 ] - [ 0.0011590200000000, -0.0020578000000000, 0.0017131400000000 ] - [ 0.0011499400000000, 0.0072936300000000, -0.0031504100000000 ] - [ -0.0007273700000000, -0.0026314700000000, 0.0014263900000000 ] - [ -0.0005414000000000, 0.0013326300000000, -0.0005013600000000 ] - [ 0.0000997800000000, -0.0010285700000000, 0.0003476800000000 ] - [ -0.0012624100000000, -0.0020703800000000, -0.0018208000000000 ] - [ 0.0016921200000000, 0.0015003300000000, 0.0019160500000000 ] - [ 0.0022000600000000, -0.0028439700000000, 0.0002815000000000 ] - [ -0.0022860900000000, 0.0023929500000000, -0.0004797500000000 ] - [ -0.0012077600000000, -0.0005700300000000, -0.0008095900000000 ] - [ 0.0016351800000000, -0.0005793800000000, 0.0005761400000000 ] - [ 0.0008208900000000, 0.0013456000000000, -0.0006931300000000 ] - [ -0.0006926800000000, -0.0011044700000000, 0.0001355800000000 ] - [ -0.0002117900000000, 0.0008942500000000, 0.0001171800000000 ] - [ -0.0002125200000000, -0.0007816100000000, 0.0001175600000000 ] - [ -0.0000470200000000, 0.0013580000000000, 0.0011981700000000 ] - [ -0.0004518000000000, -0.0009978400000000, -0.0004248600000000 ] - [ -0.0000656900000000, 0.0012574500000000, -0.0010519500000000 ] - [ 0.0003283500000000, -0.0010905100000000, 0.0005752000000000 ] - [ -0.0005779400000000, -0.0032266400000000, 0.0003312300000000 ] - [ -0.0020470800000000, 0.0039554800000000, 0.0017516600000000 ] - [ -0.0009807100000000, 0.0073526600000000, 0.0029234000000000 ] - [ 0.0008223200000000, -0.0026434900000000, -0.0015189600000000 ] - [ 0.0001250800000000, 0.0011694700000000, -0.0009217400000000 ] - [ 0.0000993800000000, -0.0010422300000000, 0.0007174700000000 ] - [ 0.0004587300000000, -0.0029054700000000, -0.0009303400000000 ] - [ 0.0020614100000000, 0.0015160800000000, 0.0013404500000000 ] - [ -0.0002125900000000, 0.0025969500000000, -0.0001253300000000 ] - [ -0.0002112600000000, -0.0014285000000000, -0.0001166800000000 ] - [ 0.0003034800000000, 0.0013866000000000, 0.0003787700000000 ] - [ -0.0003382200000000, -0.0009631400000000, -0.0004593800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0037902700000000, 0.0000000000000000, -0.0425794400000000 ] - [ -0.0007615500000000, 0.0000000000000000, -0.0031450000000000 ] - [ 0.0016479300000000, -0.0045620300000000, 0.0048289600000000 ] - [ 0.0016479300000000, 0.0045620300000000, 0.0048289600000000 ] - [ 0.0007363200000000, 0.0000000000000000, -0.0008726900000000 ] - [ 0.0012366900000000, 0.0000000000000000, -0.0005781600000000 ] - [ -0.0003488300000000, -0.0005654800000000, 0.0032968700000000 ] - [ -0.0003488300000000, 0.0005654800000000, 0.0032968700000000 ] - [ 0.0008077400000000, 0.0000000000000000, 0.0056349500000000 ] - [ -0.0003224700000000, 0.0000000000000000, 0.0012046100000000 ] - [ -0.0015966100000000, 0.0021798300000000, 0.0018148800000000 ] - [ -0.0015966100000000, -0.0021798300000000, 0.0018148800000000 ] - [ -0.0010996700000000, -0.0014337700000000, -0.0023200500000000 ] - [ -0.0010996700000000, 0.0014337700000000, -0.0023200500000000 ] - [ 0.0013679200000000, 0.0000000000000000, 0.0005927200000000 ] - [ -0.0000972500000000, 0.0000000000000000, -0.0000175200000000 ] - [ -0.0009635300000000, 0.0000000000000000, 0.0079689700000000 ] - [ 0.0000375700000000, 0.0000000000000000, 0.0030309300000000 ] - [ -0.0118697000000000, 0.0000000000000000, 0.0187981600000000 ] - [ -0.0007457400000000, 0.0000000000000000, 0.0013204500000000 ] - [ 0.0107201700000000, 0.0122198500000000, -0.0002256600000000 ] - [ 0.0107201700000000, -0.0122198500000000, -0.0002256600000000 ] - [ 0.0029082200000000, -0.0032367400000000, -0.0141669200000000 ] - [ 0.0029082200000000, 0.0032367400000000, -0.0141669200000000 ] - [ 0.0003871500000000, 0.0003045900000000, 0.0016771800000000 ] - [ 0.0009642100000000, 0.0027122800000000, 0.0060376200000000 ] - [ -0.0042637700000000, -0.0040148100000000, 0.0036053000000000 ] - [ 0.0006698400000000, 0.0022141300000000, 0.0002956100000000 ] - [ -0.0005347600000000, 0.0001228500000000, 0.0023418400000000 ] - [ -0.0002761100000000, -0.0003393500000000, 0.0005775100000000 ] - [ -0.0004827400000000, 0.0006402400000000, 0.0013996400000000 ] - [ -0.0021460800000000, -0.0039613900000000, 0.0057288600000000 ] - [ -0.0004086300000000, 0.0005297500000000, -0.0021216200000000 ] - [ -0.0004473800000000, 0.0006789000000000, -0.0008257500000000 ] - [ -0.0004086300000000, -0.0005297500000000, -0.0021216200000000 ] - [ -0.0004473800000000, -0.0006789000000000, -0.0008257500000000 ] - [ 0.0005394800000000, -0.0001394900000000, -0.0027758300000000 ] - [ 0.0000667800000000, -0.0000613400000000, -0.0012025100000000 ] - [ 0.0001273900000000, -0.0002427800000000, -0.0017423800000000 ] - [ -0.0001021900000000, -0.0003615800000000, -0.0007643900000000 ] - [ 0.0009642100000000, -0.0027122800000000, 0.0060376200000000 ] - [ 0.0003871500000000, -0.0003045900000000, 0.0016771800000000 ] - [ 0.0008522700000000, 0.0006231600000000, 0.0041410300000000 ] - [ 0.0000878100000000, 0.0015036800000000, 0.0020001400000000 ] - [ -0.0021460800000000, 0.0039613900000000, 0.0057288600000000 ] - [ -0.0004827400000000, -0.0006402400000000, 0.0013996400000000 ] - [ 0.0010726300000000, 0.0002164300000000, 0.0041454900000000 ] - [ 0.0010726300000000, -0.0002164300000000, 0.0041454900000000 ] - [ -0.0020521600000000, -0.0003621200000000, -0.0021620400000000 ] - [ -0.0009283200000000, 0.0011459900000000, -0.0017553700000000 ] - [ 0.0002752100000000, 0.0023112100000000, 0.0010149600000000 ] - [ 0.0002645500000000, 0.0011719200000000, 0.0003608800000000 ] - [ 0.0001141300000000, 0.0020434400000000, -0.0038796100000000 ] - [ 0.0001689500000000, -0.0001677500000000, -0.0009986900000000 ] - [ -0.0009283200000000, -0.0011459900000000, -0.0017553700000000 ] - [ -0.0020521600000000, 0.0003621200000000, -0.0021620400000000 ] - [ -0.0002761100000000, 0.0003393500000000, 0.0005775100000000 ] - [ -0.0005347600000000, -0.0001228500000000, 0.0023418400000000 ] - [ -0.0014672800000000, -0.0004246200000000, 0.0003251500000000 ] - [ -0.0014672800000000, 0.0004246200000000, 0.0003251500000000 ] - [ 0.0005394800000000, 0.0001394900000000, -0.0027758300000000 ] - [ 0.0000667800000000, 0.0000613400000000, -0.0012025100000000 ] - [ 0.0004037200000000, 0.0000000000000000, -0.0012459300000000 ] - [ -0.0001769700000000, 0.0000000000000000, -0.0004684300000000 ] - [ 0.0026033900000000, 0.0015121000000000, -0.0007929200000000 ] - [ 0.0001546500000000, -0.0001922300000000, -0.0001074400000000 ] - [ 0.0026033900000000, -0.0015121000000000, -0.0007929200000000 ] - [ 0.0001546500000000, 0.0001922300000000, -0.0001074400000000 ] - [ 0.0000878100000000, -0.0015036800000000, 0.0020001400000000 ] - [ 0.0008522700000000, -0.0006231600000000, 0.0041410300000000 ] - [ 0.0002752100000000, -0.0023112100000000, 0.0010149600000000 ] - [ 0.0002645500000000, -0.0011719200000000, 0.0003608800000000 ] - [ 0.0001273900000000, 0.0002427800000000, -0.0017423800000000 ] - [ -0.0001021900000000, 0.0003615800000000, -0.0007643900000000 ] - [ 0.0006698400000000, -0.0022141300000000, 0.0002956100000000 ] - [ -0.0042637700000000, 0.0040148100000000, 0.0036053000000000 ] - [ -0.0006505400000000, 0.0000000000000000, -0.0047447900000000 ] - [ -0.0001524100000000, 0.0000000000000000, -0.0004003200000000 ] - [ 0.0001141300000000, -0.0020434400000000, -0.0038796100000000 ] - [ 0.0001689500000000, 0.0001677500000000, -0.0009986900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0036118800000000, 0.0000000000000000, 0.0425716700000000 ] - [ 0.0008894500000000, 0.0000000000000000, 0.0030376000000000 ] - [ -0.0017980100000000, 0.0046023100000000, -0.0047236100000000 ] - [ -0.0017980100000000, -0.0046023100000000, -0.0047236100000000 ] - [ -0.0005991800000000, 0.0000000000000000, 0.0009467700000000 ] - [ -0.0010960900000000, 0.0000000000000000, 0.0006765500000000 ] - [ 0.0002144700000000, 0.0005749700000000, -0.0034125100000000 ] - [ 0.0002144700000000, -0.0005749700000000, -0.0034125100000000 ] - [ -0.0011181800000000, 0.0000000000000000, -0.0059062500000000 ] - [ -0.0000041100000000, 0.0000000000000000, -0.0015060000000000 ] - [ 0.0019116600000000, -0.0021631600000000, -0.0015256600000000 ] - [ 0.0019116600000000, 0.0021631600000000, -0.0015256600000000 ] - [ 0.0014297000000000, 0.0014341800000000, 0.0020398100000000 ] - [ 0.0014297000000000, -0.0014341800000000, 0.0020398100000000 ] - [ -0.0017011000000000, 0.0000000000000000, -0.0002843300000000 ] - [ -0.0002287500000000, 0.0000000000000000, 0.0003209500000000 ] - [ 0.0009397500000000, 0.0000000000000000, -0.0079871100000000 ] - [ -0.0000307000000000, 0.0000000000000000, -0.0030490200000000 ] - [ 0.0120116100000000, 0.0000000000000000, -0.0188756400000000 ] - [ 0.0007644000000000, 0.0000000000000000, -0.0012946500000000 ] - [ -0.0106696000000000, -0.0121915900000000, 0.0001432000000000 ] - [ -0.0106696000000000, 0.0121915900000000, 0.0001432000000000 ] - [ -0.0028467000000000, 0.0031870900000000, 0.0142086900000000 ] - [ -0.0028467000000000, -0.0031870900000000, 0.0142086900000000 ] - [ -0.0001535400000000, -0.0003559000000000, -0.0015517800000000 ] - [ -0.0007946300000000, -0.0028208200000000, -0.0058831900000000 ] - [ 0.0044153100000000, 0.0040780500000000, -0.0031340300000000 ] - [ -0.0005539200000000, -0.0023043000000000, -0.0001375500000000 ] - [ 0.0006488100000000, -0.0002231700000000, -0.0025003800000000 ] - [ 0.0003923200000000, 0.0002390300000000, -0.0007288000000000 ] - [ 0.0003820400000000, -0.0006525900000000, -0.0013113000000000 ] - [ 0.0019473100000000, 0.0038713300000000, -0.0057508900000000 ] - [ 0.0001744300000000, -0.0004647700000000, 0.0022330500000000 ] - [ 0.0002097100000000, -0.0006224400000000, 0.0009394400000000 ] - [ 0.0001744300000000, 0.0004647700000000, 0.0022330500000000 ] - [ 0.0002097100000000, 0.0006224400000000, 0.0009394400000000 ] - [ -0.0006493600000000, 0.0000467100000000, 0.0026206900000000 ] - [ -0.0001843400000000, -0.0000392800000000, 0.0010539800000000 ] - [ -0.0000165900000000, 0.0002637400000000, 0.0018574400000000 ] - [ 0.0002071300000000, 0.0003782100000000, 0.0008762600000000 ] - [ -0.0007946300000000, 0.0028208200000000, -0.0058831900000000 ] - [ -0.0001535400000000, 0.0003559000000000, -0.0015517800000000 ] - [ -0.0006031400000000, -0.0005197100000000, -0.0042198500000000 ] - [ 0.0001527200000000, -0.0014451500000000, -0.0021053100000000 ] - [ 0.0019473100000000, -0.0038713300000000, -0.0057508900000000 ] - [ 0.0003820400000000, 0.0006525900000000, -0.0013113000000000 ] - [ -0.0006673000000000, -0.0002096600000000, -0.0039129600000000 ] - [ -0.0006673000000000, 0.0002096600000000, -0.0039129600000000 ] - [ 0.0019395400000000, 0.0003680700000000, 0.0020671800000000 ] - [ 0.0008275700000000, -0.0011302900000000, 0.0016573700000000 ] - [ -0.0000096400000000, -0.0024495500000000, -0.0013865100000000 ] - [ -0.0001612200000000, -0.0011592900000000, -0.0004754000000000 ] - [ -0.0003595300000000, -0.0021155700000000, 0.0037690700000000 ] - [ -0.0004092700000000, 0.0001118400000000, 0.0008808400000000 ] - [ 0.0008275700000000, 0.0011302900000000, 0.0016573700000000 ] - [ 0.0019395400000000, -0.0003680700000000, 0.0020671800000000 ] - [ 0.0003923200000000, -0.0002390300000000, -0.0007288000000000 ] - [ 0.0006488100000000, 0.0002231700000000, -0.0025003800000000 ] - [ 0.0018876100000000, 0.0004308100000000, -0.0005494800000000 ] - [ 0.0018876100000000, -0.0004308100000000, -0.0005494800000000 ] - [ -0.0006493600000000, -0.0000467100000000, 0.0026206900000000 ] - [ -0.0001843400000000, 0.0000392800000000, 0.0010539800000000 ] - [ -0.0008268700000000, 0.0000000000000000, 0.0014830200000000 ] - [ -0.0002486200000000, 0.0000000000000000, 0.0007046200000000 ] - [ -0.0027377600000000, -0.0014277000000000, 0.0009374600000000 ] - [ -0.0002763100000000, 0.0002899300000000, 0.0002517900000000 ] - [ -0.0027377600000000, 0.0014277000000000, 0.0009374600000000 ] - [ -0.0002763100000000, -0.0002899300000000, 0.0002517900000000 ] - [ 0.0001527200000000, 0.0014451500000000, -0.0021053100000000 ] - [ -0.0006031400000000, 0.0005197100000000, -0.0042198500000000 ] - [ -0.0000096400000000, 0.0024495500000000, -0.0013865100000000 ] - [ -0.0001612200000000, 0.0011592900000000, -0.0004754000000000 ] - [ -0.0000165900000000, -0.0002637400000000, 0.0018574400000000 ] - [ 0.0002071300000000, -0.0003782100000000, 0.0008762600000000 ] - [ -0.0005539200000000, 0.0023043000000000, -0.0001375500000000 ] - [ 0.0044153100000000, -0.0040780500000000, -0.0031340300000000 ] - [ 0.0002099400000000, 0.0000000000000000, 0.0045483500000000 ] - [ -0.0002723600000000, 0.0000000000000000, 0.0001593400000000 ] - [ -0.0003595300000000, 0.0021155700000000, 0.0037690700000000 ] - [ -0.0004092700000000, -0.0001118400000000, 0.0008808400000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008329700000000, 0.0000000000000000, 0.0009129800000000 ] - [ -0.0003448300000000, 0.0000000000000000, -0.0002123900000000 ] - [ -0.0011864200000000, -0.0013306500000000, -0.0016989300000000 ] - [ -0.0011864200000000, 0.0013306500000000, -0.0016989300000000 ] - [ 0.0035870200000000, 0.0000000000000000, -0.0014905700000000 ] - [ 0.0007258600000000, 0.0000000000000000, -0.0000116300000000 ] - [ 0.0025444900000000, 0.0017204400000000, 0.0012143300000000 ] - [ 0.0025444900000000, -0.0017204400000000, 0.0012143300000000 ] - [ -0.0258022300000000, 0.0000000000000000, 0.0018733700000000 ] - [ -0.0006252400000000, 0.0000000000000000, 0.0000016000000000 ] - [ 0.0007684900000000, -0.0015780600000000, 0.0012257800000000 ] - [ 0.0007684900000000, 0.0015780600000000, 0.0012257800000000 ] - [ 0.0002037000000000, 0.0000773600000000, -0.0002256500000000 ] - [ 0.0002037000000000, -0.0000773600000000, -0.0002256500000000 ] - [ 0.0002884000000000, 0.0000000000000000, -0.0001276000000000 ] - [ -0.0000060300000000, 0.0000000000000000, 0.0000883300000000 ] - [ 0.0173262200000000, 0.0000000000000000, -0.0042098600000000 ] - [ 0.0013934700000000, 0.0000000000000000, -0.0000671600000000 ] - [ -0.0023775500000000, 0.0000000000000000, 0.0052766500000000 ] - [ -0.0006036600000000, 0.0000000000000000, 0.0002106900000000 ] - [ -0.0047525300000000, 0.0038814900000000, -0.0043329900000000 ] - [ -0.0047525300000000, -0.0038814900000000, -0.0043329900000000 ] - [ 0.0007162100000000, -0.0003661100000000, -0.0000178000000000 ] - [ 0.0007162100000000, 0.0003661100000000, -0.0000178000000000 ] - [ 0.0000093200000000, 0.0000976200000000, 0.0000138700000000 ] - [ -0.0003479900000000, -0.0001884800000000, -0.0004321500000000 ] - [ 0.0041764700000000, 0.0010164500000000, -0.0001176600000000 ] - [ 0.0008864900000000, 0.0000161200000000, -0.0001923900000000 ] - [ -0.0002972100000000, -0.0001917500000000, 0.0000281300000000 ] - [ -0.0001878000000000, -0.0001098800000000, 0.0000005000000000 ] - [ -0.0001156000000000, 0.0000745000000000, 0.0002083200000000 ] - [ -0.0001525900000000, -0.0001138300000000, 0.0003291900000000 ] - [ -0.0013026000000000, -0.0006907600000000, 0.0013619800000000 ] - [ -0.0004192200000000, 0.0001212500000000, 0.0000858000000000 ] - [ -0.0013026000000000, 0.0006907600000000, 0.0013619800000000 ] - [ -0.0004192200000000, -0.0001212500000000, 0.0000858000000000 ] - [ 0.0007568900000000, 0.0016911100000000, 0.0007411200000000 ] - [ -0.0002316000000000, 0.0005975900000000, -0.0000269900000000 ] - [ -0.0022158400000000, -0.0007287800000000, -0.0009831700000000 ] - [ -0.0003618800000000, 0.0000609500000000, -0.0000587200000000 ] - [ -0.0003479900000000, 0.0001884800000000, -0.0004321500000000 ] - [ 0.0000093200000000, -0.0000976200000000, 0.0000138700000000 ] - [ 0.0005819200000000, -0.0000040800000000, 0.0004263400000000 ] - [ 0.0000214100000000, 0.0004998000000000, 0.0003969900000000 ] - [ -0.0001525900000000, 0.0001138300000000, 0.0003291900000000 ] - [ -0.0001156000000000, -0.0000745000000000, 0.0002083200000000 ] - [ 0.0003002900000000, 0.0001273100000000, 0.0000656300000000 ] - [ 0.0003002900000000, -0.0001273100000000, 0.0000656300000000 ] - [ 0.0038281200000000, -0.0012504700000000, 0.0015334100000000 ] - [ -0.0000511900000000, 0.0008042100000000, 0.0000913300000000 ] - [ 0.0006522000000000, 0.0001771800000000, -0.0003288500000000 ] - [ 0.0002613100000000, 0.0000702500000000, 0.0000233500000000 ] - [ 0.0019235200000000, 0.0001996500000000, -0.0011832700000000 ] - [ 0.0001412200000000, 0.0001829700000000, -0.0002341600000000 ] - [ -0.0000511900000000, -0.0008042100000000, 0.0000913300000000 ] - [ 0.0038281200000000, 0.0012504700000000, 0.0015334100000000 ] - [ -0.0001878000000000, 0.0001098800000000, 0.0000005000000000 ] - [ -0.0002972100000000, 0.0001917500000000, 0.0000281300000000 ] - [ -0.0003767600000000, -0.0005425400000000, 0.0004395000000000 ] - [ -0.0003767600000000, 0.0005425400000000, 0.0004395000000000 ] - [ 0.0007568900000000, -0.0016911100000000, 0.0007411200000000 ] - [ -0.0002316000000000, -0.0005975900000000, -0.0000269900000000 ] - [ -0.0046723800000000, 0.0000000000000000, -0.0000166000000000 ] - [ -0.0007359300000000, 0.0000000000000000, 0.0001398600000000 ] - [ -0.0004925900000000, -0.0000086100000000, -0.0002064800000000 ] - [ -0.0000380800000000, 0.0001799900000000, 0.0000010500000000 ] - [ -0.0004925900000000, 0.0000086100000000, -0.0002064800000000 ] - [ -0.0000380800000000, -0.0001799900000000, 0.0000010500000000 ] - [ 0.0000214100000000, -0.0004998000000000, 0.0003969900000000 ] - [ 0.0005819200000000, 0.0000040800000000, 0.0004263400000000 ] - [ 0.0006522000000000, -0.0001771800000000, -0.0003288500000000 ] - [ 0.0002613100000000, -0.0000702500000000, 0.0000233500000000 ] - [ -0.0022158400000000, 0.0007287800000000, -0.0009831700000000 ] - [ -0.0003618800000000, -0.0000609500000000, -0.0000587200000000 ] - [ 0.0008864900000000, -0.0000161200000000, -0.0001923900000000 ] - [ 0.0041764700000000, -0.0010164500000000, -0.0001176600000000 ] - [ 0.0020256600000000, 0.0000000000000000, 0.0013817300000000 ] - [ 0.0001699200000000, 0.0000000000000000, -0.0000441700000000 ] - [ 0.0019235200000000, -0.0001996500000000, -0.0011832700000000 ] - [ 0.0001412200000000, -0.0001829700000000, -0.0002341600000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009787500000000, 0.0000000000000000, -0.0010148900000000 ] - [ 0.0004833400000000, 0.0000000000000000, 0.0001048600000000 ] - [ 0.0010599800000000, 0.0013297700000000, 0.0018107400000000 ] - [ 0.0010599800000000, -0.0013297700000000, 0.0018107400000000 ] - [ -0.0034459200000000, 0.0000000000000000, 0.0015783600000000 ] - [ -0.0005907200000000, 0.0000000000000000, 0.0001204000000000 ] - [ -0.0026875400000000, -0.0017028400000000, -0.0013153900000000 ] - [ -0.0026875400000000, 0.0017028400000000, -0.0013153900000000 ] - [ 0.0257307500000000, 0.0000000000000000, -0.0022351300000000 ] - [ 0.0002990400000000, 0.0000000000000000, -0.0002992900000000 ] - [ -0.0004381500000000, 0.0015880800000000, -0.0009352000000000 ] - [ -0.0004381500000000, -0.0015880800000000, -0.0009352000000000 ] - [ 0.0001219000000000, -0.0000781800000000, -0.0000713600000000 ] - [ 0.0001219000000000, 0.0000781800000000, -0.0000713600000000 ] - [ -0.0006166400000000, 0.0000000000000000, 0.0004275700000000 ] - [ -0.0003216200000000, 0.0000000000000000, 0.0002087100000000 ] - [ -0.0173929400000000, 0.0000000000000000, 0.0042533500000000 ] - [ -0.0013767800000000, 0.0000000000000000, 0.0000573000000000 ] - [ 0.0023649500000000, 0.0000000000000000, -0.0052936600000000 ] - [ 0.0006180500000000, 0.0000000000000000, -0.0001985400000000 ] - [ 0.0047006200000000, -0.0038977900000000, 0.0043493900000000 ] - [ 0.0047006200000000, 0.0038977900000000, 0.0043493900000000 ] - [ -0.0007286500000000, 0.0003708300000000, 0.0000040900000000 ] - [ -0.0007286500000000, -0.0003708300000000, 0.0000040900000000 ] - [ 0.0002290300000000, -0.0001576500000000, 0.0001042800000000 ] - [ 0.0005851000000000, 0.0001321100000000, 0.0005539500000000 ] - [ -0.0040462600000000, -0.0010957100000000, 0.0002550600000000 ] - [ -0.0007675900000000, -0.0001167700000000, 0.0003418600000000 ] - [ 0.0004163400000000, 0.0000936100000000, -0.0001762300000000 ] - [ 0.0003122700000000, 0.0000170100000000, -0.0001482200000000 ] - [ 0.0000127100000000, -0.0000924000000000, -0.0001027500000000 ] - [ 0.0000497200000000, 0.0000984000000000, -0.0002263500000000 ] - [ 0.0010618900000000, 0.0007592000000000, -0.0012554500000000 ] - [ 0.0001790400000000, -0.0000622200000000, 0.0000280200000000 ] - [ 0.0010618900000000, -0.0007592000000000, -0.0012554500000000 ] - [ 0.0001790400000000, 0.0000622200000000, 0.0000280200000000 ] - [ -0.0011306500000000, -0.0019339400000000, -0.0008118200000000 ] - [ 0.0001096900000000, -0.0006952800000000, -0.0001228500000000 ] - [ 0.0023214700000000, 0.0007516900000000, 0.0010895000000000 ] - [ 0.0004643500000000, -0.0000459100000000, 0.0001647600000000 ] - [ 0.0005851000000000, -0.0001321100000000, 0.0005539500000000 ] - [ 0.0002290300000000, 0.0001576500000000, 0.0001042800000000 ] - [ -0.0003386600000000, 0.0000642700000000, -0.0005410400000000 ] - [ 0.0002171100000000, -0.0004386900000000, -0.0005105500000000 ] - [ 0.0000497200000000, -0.0000984000000000, -0.0002263500000000 ] - [ 0.0000127100000000, 0.0000924000000000, -0.0001027500000000 ] - [ 0.0001214000000000, -0.0001264100000000, 0.0001695000000000 ] - [ 0.0001214000000000, 0.0001264100000000, 0.0001695000000000 ] - [ -0.0037457700000000, 0.0014144900000000, -0.0017200000000000 ] - [ -0.0000488300000000, -0.0007884300000000, -0.0001933500000000 ] - [ -0.0005529000000000, -0.0001641700000000, 0.0002274600000000 ] - [ -0.0001605400000000, -0.0000545900000000, -0.0001288500000000 ] - [ -0.0021470600000000, -0.0002477900000000, 0.0010997300000000 ] - [ -0.0003787900000000, -0.0002450000000000, 0.0001192400000000 ] - [ -0.0000488300000000, 0.0007884300000000, -0.0001933500000000 ] - [ -0.0037457700000000, -0.0014144900000000, -0.0017200000000000 ] - [ 0.0003122700000000, -0.0000170100000000, -0.0001482200000000 ] - [ 0.0004163400000000, -0.0000936100000000, -0.0001762300000000 ] - [ 0.0008051300000000, 0.0005407300000000, -0.0006751700000000 ] - [ 0.0008051300000000, -0.0005407300000000, -0.0006751700000000 ] - [ -0.0011306500000000, 0.0019339400000000, -0.0008118200000000 ] - [ 0.0001096900000000, 0.0006952800000000, -0.0001228500000000 ] - [ 0.0042312900000000, 0.0000000000000000, 0.0002411600000000 ] - [ 0.0003105800000000, 0.0000000000000000, 0.0000951600000000 ] - [ 0.0003786300000000, 0.0001045000000000, 0.0003539700000000 ] - [ -0.0000811400000000, -0.0000831800000000, 0.0001461000000000 ] - [ 0.0003786300000000, -0.0001045000000000, 0.0003539700000000 ] - [ -0.0000811400000000, 0.0000831800000000, 0.0001461000000000 ] - [ 0.0002171100000000, 0.0004386900000000, -0.0005105500000000 ] - [ -0.0003386600000000, -0.0000642700000000, -0.0005410400000000 ] - [ -0.0005529000000000, 0.0001641700000000, 0.0002274600000000 ] - [ -0.0001605400000000, 0.0000545900000000, -0.0001288500000000 ] - [ 0.0023214700000000, -0.0007516900000000, 0.0010895000000000 ] - [ 0.0004643500000000, 0.0000459100000000, 0.0001647600000000 ] - [ -0.0007675900000000, 0.0001167700000000, 0.0003418600000000 ] - [ -0.0040462600000000, 0.0010957100000000, 0.0002550600000000 ] - [ -0.0024650900000000, 0.0000000000000000, -0.0016180800000000 ] - [ -0.0005947900000000, 0.0000000000000000, -0.0001934200000000 ] - [ -0.0021470600000000, 0.0002477900000000, 0.0010997300000000 ] - [ -0.0003787900000000, 0.0002450000000000, 0.0001192400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000696100000000, -0.0027912400000000, -0.0000518400000000 ] - [ 0.0000680500000000, 0.0016597100000000, -0.0000559200000000 ] - [ -0.0010846800000000, 0.0012041800000000, 0.0022315500000000 ] - [ 0.0009414600000000, 0.0012111400000000, -0.0021115200000000 ] - [ 0.0000663400000000, -0.0030231300000000, 0.0000579400000000 ] - [ 0.0000695500000000, 0.0019288700000000, 0.0000541000000000 ] - [ 0.0023117500000000, 0.0014738700000000, 0.0013815300000000 ] - [ -0.0024378900000000, 0.0014806900000000, -0.0014864000000000 ] - [ -0.0001905800000000, -0.0247969800000000, -0.0000811300000000 ] - [ -0.0001642600000000, 0.0015267800000000, -0.0001472500000000 ] - [ -0.0014244800000000, 0.0011122400000000, -0.0004542600000000 ] - [ 0.0017415300000000, 0.0011125000000000, 0.0007462100000000 ] - [ 0.0002418100000000, 0.0000556200000000, -0.0003651200000000 ] - [ 0.0000860800000000, 0.0000572800000000, 0.0000680100000000 ] - [ -0.0001641000000000, -0.0004291400000000, 0.0001479300000000 ] - [ -0.0001640800000000, 0.0003560100000000, 0.0001487800000000 ] - [ 0.0000234700000000, -0.0092166800000000, -0.0000102900000000 ] - [ 0.0000024700000000, 0.0031480800000000, -0.0000051200000000 ] - [ -0.0000025900000000, -0.0092233300000000, -0.0000119700000000 ] - [ 0.0000074300000000, 0.0028408600000000, 0.0000106900000000 ] - [ 0.0039079400000000, 0.0078732700000000, -0.0076042100000000 ] - [ -0.0038944900000000, 0.0078678100000000, 0.0075639800000000 ] - [ -0.0003289600000000, 0.0001438500000000, -0.0005940600000000 ] - [ 0.0003154700000000, 0.0001480700000000, 0.0005804600000000 ] - [ 0.0002288400000000, -0.0003640400000000, 0.0001714200000000 ] - [ -0.0001927700000000, 0.0002397800000000, -0.0002679400000000 ] - [ -0.0011508200000000, 0.0013949300000000, 0.0011365400000000 ] - [ -0.0005285000000000, -0.0016935500000000, -0.0002971200000000 ] - [ 0.0000683700000000, 0.0001884400000000, -0.0000031200000000 ] - [ 0.0000364900000000, -0.0002931900000000, -0.0001538300000000 ] - [ -0.0000104200000000, -0.0003027800000000, 0.0000092500000000 ] - [ -0.0000485800000000, 0.0002676800000000, 0.0000812300000000 ] - [ -0.0005585000000000, 0.0007404300000000, 0.0001232100000000 ] - [ -0.0001027600000000, -0.0005765000000000, 0.0001913600000000 ] - [ 0.0003183100000000, 0.0006836700000000, -0.0000053500000000 ] - [ -0.0001360900000000, -0.0006368200000000, -0.0000773600000000 ] - [ -0.0016795500000000, 0.0050856600000000, 0.0004408000000000 ] - [ 0.0006925300000000, -0.0012911400000000, -0.0003320700000000 ] - [ -0.0002170900000000, 0.0009090000000000, 0.0002907100000000 ] - [ -0.0000531300000000, -0.0006895300000000, -0.0001101100000000 ] - [ 0.0004314800000000, 0.0003002500000000, 0.0003843700000000 ] - [ 0.0000104200000000, -0.0003068800000000, -0.0000517800000000 ] - [ -0.0003517500000000, 0.0009474900000000, 0.0013500100000000 ] - [ 0.0003235800000000, -0.0012603600000000, -0.0012052400000000 ] - [ -0.0000525000000000, 0.0002846400000000, 0.0000235600000000 ] - [ -0.0000903900000000, -0.0002868100000000, 0.0000956200000000 ] - [ 0.0006349000000000, -0.0001373000000000, 0.0005984200000000 ] - [ -0.0002086500000000, -0.0001388400000000, -0.0003613100000000 ] - [ 0.0004340700000000, 0.0018023500000000, 0.0009684700000000 ] - [ 0.0005466900000000, -0.0015623300000000, 0.0001549200000000 ] - [ 0.0002439200000000, 0.0007214300000000, -0.0000961000000000 ] - [ -0.0000656300000000, -0.0004630700000000, 0.0000446700000000 ] - [ -0.0005089900000000, 0.0041354500000000, -0.0024932600000000 ] - [ 0.0000070800000000, -0.0012873000000000, 0.0007240300000000 ] - [ -0.0006523200000000, -0.0015775000000000, -0.0002549300000000 ] - [ -0.0004320000000000, 0.0016861800000000, -0.0011284400000000 ] - [ 0.0000856000000000, -0.0001975100000000, 0.0000065800000000 ] - [ 0.0000520700000000, 0.0002842500000000, -0.0001449000000000 ] - [ -0.0010876900000000, -0.0003181100000000, 0.0005862200000000 ] - [ 0.0015125100000000, -0.0003206100000000, -0.0008223500000000 ] - [ 0.0014462700000000, 0.0052499300000000, -0.0005501200000000 ] - [ -0.0008072400000000, -0.0011915200000000, 0.0001810400000000 ] - [ -0.0002104900000000, 0.0009853400000000, 0.0001184200000000 ] - [ -0.0002135800000000, -0.0007301500000000, 0.0001175600000000 ] - [ -0.0000921000000000, 0.0006864600000000, -0.0004822700000000 ] - [ -0.0002211900000000, -0.0004279000000000, 0.0002323800000000 ] - [ -0.0000270300000000, 0.0005892000000000, 0.0006307000000000 ] - [ 0.0001000700000000, -0.0005236000000000, -0.0000858300000000 ] - [ -0.0000855800000000, -0.0013196800000000, 0.0010927000000000 ] - [ 0.0005900000000000, 0.0008843000000000, -0.0014629300000000 ] - [ -0.0001430900000000, 0.0007080100000000, -0.0000064900000000 ] - [ 0.0001667200000000, -0.0004797800000000, -0.0001505500000000 ] - [ 0.0003165800000000, 0.0008955800000000, -0.0001871800000000 ] - [ 0.0001559700000000, -0.0007073100000000, 0.0002167400000000 ] - [ 0.0006461500000000, -0.0015956600000000, 0.0004532200000000 ] - [ 0.0012506400000000, 0.0013945800000000, -0.0010898400000000 ] - [ -0.0002126100000000, 0.0016487600000000, -0.0001134300000000 ] - [ -0.0002119600000000, -0.0006521300000000, -0.0001193300000000 ] - [ 0.0003044200000000, 0.0041279800000000, 0.0024622800000000 ] - [ -0.0002475100000000, -0.0012302100000000, -0.0008453700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0010408000000000, 0.0000000000000000, 0.0057066600000000 ] - [ 0.0004088800000000, 0.0000000000000000, 0.0013036100000000 ] - [ -0.0017620000000000, 0.0027962400000000, 0.0017231700000000 ] - [ -0.0017620000000000, -0.0027962400000000, 0.0017231700000000 ] - [ -0.0022571900000000, 0.0000000000000000, 0.0004999000000000 ] - [ -0.0006203700000000, 0.0000000000000000, -0.0001118900000000 ] - [ 0.0010930700000000, 0.0016431100000000, -0.0022412600000000 ] - [ 0.0010930700000000, -0.0016431100000000, -0.0022412600000000 ] - [ 0.0018235500000000, 0.0000000000000000, -0.0246956300000000 ] - [ -0.0000134300000000, 0.0000000000000000, -0.0010925700000000 ] - [ 0.0012446900000000, -0.0006015400000000, -0.0008699300000000 ] - [ 0.0012446900000000, 0.0006015400000000, -0.0008699300000000 ] - [ 0.0002416500000000, 0.0002176200000000, 0.0009568900000000 ] - [ 0.0002416500000000, -0.0002176200000000, 0.0009568900000000 ] - [ 0.0001140400000000, 0.0000000000000000, 0.0009296200000000 ] - [ -0.0001035700000000, 0.0000000000000000, 0.0005293300000000 ] - [ -0.0041240800000000, 0.0000000000000000, -0.0031685100000000 ] - [ -0.0001354700000000, 0.0000000000000000, -0.0014020200000000 ] - [ 0.0051966400000000, 0.0000000000000000, 0.0149565000000000 ] - [ 0.0001911800000000, 0.0000000000000000, 0.0010778200000000 ] - [ -0.0049980000000000, -0.0080623300000000, 0.0025104100000000 ] - [ -0.0049980000000000, 0.0080623300000000, 0.0025104100000000 ] - [ 0.0003515000000000, -0.0002772600000000, 0.0022883100000000 ] - [ 0.0003515000000000, 0.0002772600000000, 0.0022883100000000 ] - [ 0.0000086900000000, -0.0000325100000000, -0.0001676400000000 ] - [ -0.0003033700000000, -0.0005281900000000, -0.0005853700000000 ] - [ 0.0022029200000000, 0.0017872700000000, 0.0014822000000000 ] - [ -0.0004312900000000, -0.0013453800000000, 0.0002226500000000 ] - [ 0.0000130000000000, -0.0001025100000000, -0.0007496700000000 ] - [ 0.0000623000000000, -0.0001059100000000, -0.0004434700000000 ] - [ 0.0001392300000000, 0.0000741600000000, -0.0007608100000000 ] - [ 0.0001436900000000, 0.0002122100000000, -0.0010717300000000 ] - [ 0.0001313200000000, 0.0002680600000000, -0.0000267100000000 ] - [ -0.0000124300000000, -0.0003425700000000, 0.0002691000000000 ] - [ 0.0001313200000000, -0.0002680600000000, -0.0000267100000000 ] - [ -0.0000124300000000, 0.0003425700000000, 0.0002691000000000 ] - [ 0.0001178500000000, -0.0006425800000000, 0.0024623800000000 ] - [ -0.0000523200000000, -0.0002666800000000, 0.0004519900000000 ] - [ 0.0006594600000000, 0.0004398800000000, 0.0015489000000000 ] - [ 0.0001618000000000, 0.0000505500000000, 0.0006877900000000 ] - [ -0.0003033700000000, 0.0005281900000000, -0.0005853700000000 ] - [ 0.0000086900000000, 0.0000325100000000, -0.0001676400000000 ] - [ 0.0007181600000000, 0.0002656400000000, -0.0015390000000000 ] - [ 0.0002239700000000, -0.0007652400000000, -0.0010442800000000 ] - [ 0.0001436900000000, -0.0002122100000000, -0.0010717300000000 ] - [ 0.0001392300000000, -0.0000741600000000, -0.0007608100000000 ] - [ -0.0003672900000000, 0.0003080100000000, -0.0007059800000000 ] - [ -0.0003672900000000, -0.0003080100000000, -0.0007059800000000 ] - [ 0.0001302900000000, 0.0003154500000000, 0.0025533500000000 ] - [ 0.0004783900000000, -0.0008590600000000, 0.0011862500000000 ] - [ 0.0006829100000000, 0.0010243200000000, -0.0025110100000000 ] - [ 0.0000964800000000, -0.0001247300000000, -0.0007430200000000 ] - [ -0.0006723400000000, 0.0002273500000000, 0.0001748900000000 ] - [ -0.0002813300000000, 0.0006707300000000, 0.0000357400000000 ] - [ 0.0004783900000000, 0.0008590600000000, 0.0011862500000000 ] - [ 0.0001302900000000, -0.0003154500000000, 0.0025533500000000 ] - [ 0.0000623000000000, 0.0001059100000000, -0.0004434700000000 ] - [ 0.0000130000000000, 0.0001025100000000, -0.0007496700000000 ] - [ 0.0013703300000000, 0.0002266900000000, -0.0003808700000000 ] - [ 0.0013703300000000, -0.0002266900000000, -0.0003808700000000 ] - [ 0.0001178500000000, 0.0006425800000000, 0.0024623800000000 ] - [ -0.0000523200000000, 0.0002666800000000, 0.0004519900000000 ] - [ -0.0010545600000000, 0.0000000000000000, 0.0008181800000000 ] - [ -0.0002420000000000, 0.0000000000000000, 0.0003974300000000 ] - [ -0.0015809500000000, -0.0008345900000000, -0.0008424600000000 ] - [ -0.0001731900000000, 0.0001932200000000, -0.0001287900000000 ] - [ -0.0015809500000000, 0.0008345900000000, -0.0008424600000000 ] - [ -0.0001731900000000, -0.0001932200000000, -0.0001287900000000 ] - [ 0.0002239700000000, 0.0007652400000000, -0.0010442800000000 ] - [ 0.0007181600000000, -0.0002656400000000, -0.0015390000000000 ] - [ 0.0006829100000000, -0.0010243200000000, -0.0025110100000000 ] - [ 0.0000964800000000, 0.0001247300000000, -0.0007430200000000 ] - [ 0.0006594600000000, -0.0004398800000000, 0.0015489000000000 ] - [ 0.0001618000000000, -0.0000505500000000, 0.0006877900000000 ] - [ -0.0004312900000000, 0.0013453800000000, 0.0002226500000000 ] - [ 0.0022029200000000, -0.0017872700000000, 0.0014822000000000 ] - [ 0.0007541400000000, 0.0000000000000000, -0.0030036300000000 ] - [ -0.0002529500000000, 0.0000000000000000, -0.0002288300000000 ] - [ -0.0006723400000000, -0.0002273500000000, 0.0001748900000000 ] - [ -0.0002813300000000, -0.0006707300000000, 0.0000357400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0009156200000000, 0.0000000000000000, -0.0058363000000000 ] - [ -0.0002713900000000, 0.0000000000000000, -0.0014097200000000 ] - [ 0.0016145000000000, -0.0027822500000000, -0.0016187700000000 ] - [ 0.0016145000000000, 0.0027822500000000, -0.0016187700000000 ] - [ 0.0024007600000000, 0.0000000000000000, -0.0003770900000000 ] - [ 0.0007566800000000, 0.0000000000000000, 0.0002267200000000 ] - [ -0.0012290400000000, -0.0016476500000000, 0.0021207400000000 ] - [ -0.0012290400000000, 0.0016476500000000, 0.0021207400000000 ] - [ -0.0022732000000000, 0.0000000000000000, 0.0242977700000000 ] - [ -0.0003143500000000, 0.0000000000000000, 0.0007960300000000 ] - [ -0.0009166700000000, 0.0005988200000000, 0.0011750400000000 ] - [ -0.0009166700000000, -0.0005988200000000, 0.0011750400000000 ] - [ 0.0000863900000000, -0.0002155100000000, -0.0012523900000000 ] - [ 0.0000863900000000, 0.0002155100000000, -0.0012523900000000 ] - [ -0.0004405000000000, 0.0000000000000000, -0.0006338200000000 ] - [ -0.0002236600000000, 0.0000000000000000, -0.0002330500000000 ] - [ 0.0041787300000000, 0.0000000000000000, 0.0031260300000000 ] - [ 0.0001521200000000, 0.0000000000000000, 0.0013882100000000 ] - [ -0.0051068100000000, 0.0000000000000000, -0.0148391000000000 ] - [ -0.0001736100000000, 0.0000000000000000, -0.0010685800000000 ] - [ 0.0050046000000000, 0.0080855000000000, -0.0024707400000000 ] - [ 0.0050046000000000, -0.0080855000000000, -0.0024707400000000 ] - [ -0.0003709700000000, 0.0002839600000000, -0.0022960100000000 ] - [ -0.0003709700000000, -0.0002839600000000, -0.0022960100000000 ] - [ 0.0002309000000000, -0.0000281900000000, 0.0002844800000000 ] - [ 0.0005451900000000, 0.0004702800000000, 0.0007021300000000 ] - [ -0.0021336900000000, -0.0017468100000000, -0.0015159500000000 ] - [ 0.0005494600000000, 0.0012496400000000, -0.0000722000000000 ] - [ 0.0001057300000000, 0.0000054600000000, 0.0005999700000000 ] - [ 0.0000616000000000, 0.0000132700000000, 0.0002956400000000 ] - [ -0.0002413000000000, -0.0000928100000000, 0.0008676100000000 ] - [ -0.0002422900000000, -0.0002243600000000, 0.0011753000000000 ] - [ -0.0003709900000000, -0.0002103200000000, 0.0001513200000000 ] - [ -0.0002261700000000, 0.0004018400000000, -0.0001511600000000 ] - [ -0.0003709900000000, 0.0002103200000000, 0.0001513200000000 ] - [ -0.0002261700000000, -0.0004018400000000, -0.0001511600000000 ] - [ -0.0002649900000000, 0.0005398900000000, -0.0026019900000000 ] - [ -0.0000681600000000, 0.0001721600000000, -0.0006006000000000 ] - [ -0.0005607300000000, -0.0004255900000000, -0.0014475300000000 ] - [ -0.0000587500000000, -0.0000326100000000, -0.0005802500000000 ] - [ 0.0005451900000000, -0.0004702800000000, 0.0007021300000000 ] - [ 0.0002309000000000, 0.0000281900000000, 0.0002844800000000 ] - [ -0.0004828700000000, -0.0002145500000000, 0.0014245000000000 ] - [ 0.0000151400000000, 0.0008266500000000, 0.0009298600000000 ] - [ -0.0002422900000000, 0.0002243600000000, 0.0011753000000000 ] - [ -0.0002413000000000, 0.0000928100000000, 0.0008676100000000 ] - [ 0.0007940600000000, -0.0003104600000000, 0.0009432100000000 ] - [ 0.0007940600000000, 0.0003104600000000, 0.0009432100000000 ] - [ -0.0002148600000000, -0.0002689300000000, -0.0026813600000000 ] - [ -0.0005815600000000, 0.0008730200000000, -0.0012922700000000 ] - [ -0.0005828900000000, -0.0010035600000000, 0.0024048800000000 ] - [ 0.0000047000000000, 0.0001386200000000, 0.0006397800000000 ] - [ 0.0004989800000000, -0.0001868800000000, -0.0001167200000000 ] - [ 0.0000422300000000, -0.0007310200000000, -0.0001481000000000 ] - [ -0.0005815600000000, -0.0008730200000000, -0.0012922700000000 ] - [ -0.0002148600000000, 0.0002689300000000, -0.0026813600000000 ] - [ 0.0000616000000000, -0.0000132700000000, 0.0002956400000000 ] - [ 0.0001057300000000, -0.0000054600000000, 0.0005999700000000 ] - [ -0.0009462300000000, -0.0002253000000000, 0.0001418600000000 ] - [ -0.0009462300000000, 0.0002253000000000, 0.0001418600000000 ] - [ -0.0002649900000000, -0.0005398900000000, -0.0026019900000000 ] - [ -0.0000681600000000, -0.0001721600000000, -0.0006006000000000 ] - [ 0.0006237400000000, 0.0000000000000000, -0.0005755100000000 ] - [ -0.0001852000000000, 0.0000000000000000, -0.0001600300000000 ] - [ 0.0014532400000000, 0.0009237300000000, 0.0009924100000000 ] - [ 0.0000526800000000, -0.0000965000000000, 0.0002791900000000 ] - [ 0.0014532400000000, -0.0009237300000000, 0.0009924100000000 ] - [ 0.0000526800000000, 0.0000965000000000, 0.0002791900000000 ] - [ 0.0000151400000000, -0.0008266500000000, 0.0009298600000000 ] - [ -0.0004828700000000, 0.0002145500000000, 0.0014245000000000 ] - [ -0.0005828900000000, 0.0010035600000000, 0.0024048800000000 ] - [ 0.0000047000000000, -0.0001386200000000, 0.0006397800000000 ] - [ -0.0005607300000000, 0.0004255900000000, -0.0014475300000000 ] - [ -0.0000587500000000, 0.0000326100000000, -0.0005802500000000 ] - [ 0.0005494600000000, -0.0012496400000000, -0.0000722000000000 ] - [ -0.0021336900000000, 0.0017468100000000, -0.0015159500000000 ] - [ -0.0011714400000000, 0.0000000000000000, 0.0027414400000000 ] - [ -0.0001707500000000, 0.0000000000000000, -0.0000067300000000 ] - [ 0.0004989800000000, 0.0001868800000000, -0.0001167200000000 ] - [ 0.0000422300000000, 0.0007310200000000, -0.0001481000000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000193300000000, 0.0000000000000000, -0.0010085500000000 ] - [ 0.0002261500000000, 0.0000000000000000, -0.0000241700000000 ] - [ 0.0003294700000000, 0.0100555700000000, 0.0107623800000000 ] - [ 0.0003294700000000, -0.0100555700000000, 0.0107623800000000 ] - [ 0.0029348900000000, 0.0000000000000000, 0.0119843300000000 ] - [ -0.0001537200000000, 0.0000000000000000, 0.0008095200000000 ] - [ 0.0095163900000000, -0.0206144400000000, -0.0029229700000000 ] - [ 0.0095163900000000, 0.0206144400000000, -0.0029229700000000 ] - [ 0.0172537400000000, 0.0000000000000000, -0.0043297400000000 ] - [ 0.0012184200000000, 0.0000000000000000, -0.0002915100000000 ] - [ -0.0045837100000000, 0.0039034900000000, -0.0048568900000000 ] - [ -0.0045837100000000, -0.0039034900000000, -0.0048568900000000 ] - [ 0.0008886500000000, -0.0003193000000000, -0.0005066900000000 ] - [ 0.0008886500000000, 0.0003193000000000, -0.0005066900000000 ] - [ -0.0025009500000000, 0.0000000000000000, -0.0050202100000000 ] - [ -0.0007710400000000, 0.0000000000000000, -0.0000356000000000 ] - [ -0.2916606000000000, 0.0000000000000000, 0.0101166600000000 ] - [ -0.0098584900000000, 0.0000000000000000, -0.0001904000000000 ] - [ 0.0287652100000000, 0.0000000000000000, -0.0015406000000000 ] - [ 0.0048662300000000, 0.0000000000000000, -0.0007788500000000 ] - [ 0.0091904200000000, 0.0005420700000000, 0.0008615800000000 ] - [ 0.0091904200000000, -0.0005420700000000, 0.0008615800000000 ] - [ -0.0031159400000000, -0.0011398900000000, 0.0011060200000000 ] - [ -0.0031159400000000, 0.0011398900000000, 0.0011060200000000 ] - [ 0.0006413800000000, -0.0000016200000000, 0.0000357800000000 ] - [ 0.0019330800000000, -0.0004487200000000, -0.0007712600000000 ] - [ -0.0049454400000000, -0.0030211800000000, 0.0040593700000000 ] - [ -0.0012284900000000, 0.0002658900000000, 0.0008478700000000 ] - [ 0.0011484400000000, 0.0009735300000000, -0.0001882100000000 ] - [ 0.0005057500000000, -0.0001010700000000, -0.0000808700000000 ] - [ 0.0008531400000000, -0.0000366100000000, -0.0009238700000000 ] - [ 0.0013981700000000, 0.0001298200000000, -0.0006647100000000 ] - [ 0.0219328100000000, 0.0095642500000000, -0.0108265600000000 ] - [ 0.0020039500000000, 0.0003802100000000, 0.0001530800000000 ] - [ 0.0219328100000000, -0.0095642500000000, -0.0108265600000000 ] - [ 0.0020039500000000, -0.0003802100000000, 0.0001530800000000 ] - [ 0.0621363000000000, -0.0349558800000000, -0.0120695500000000 ] - [ 0.0022259100000000, -0.0038918900000000, -0.0002623500000000 ] - [ 0.0310646400000000, 0.0211836700000000, 0.0212024100000000 ] - [ 0.0019931500000000, 0.0016937200000000, 0.0003671700000000 ] - [ 0.0019330800000000, 0.0004487200000000, -0.0007712600000000 ] - [ 0.0006413800000000, 0.0000016200000000, 0.0000357800000000 ] - [ -0.0013908700000000, 0.0003072700000000, -0.0000354100000000 ] - [ -0.0002952000000000, -0.0001840200000000, -0.0002013800000000 ] - [ 0.0013981700000000, -0.0001298200000000, -0.0006647100000000 ] - [ 0.0008531400000000, 0.0000366100000000, -0.0009238700000000 ] - [ 0.0008971600000000, -0.0001530300000000, 0.0002525600000000 ] - [ 0.0008971600000000, 0.0001530300000000, 0.0002525600000000 ] - [ -0.0051812300000000, 0.0024092100000000, -0.0031770900000000 ] - [ -0.0014434700000000, -0.0002497800000000, -0.0014148600000000 ] - [ -0.0022988700000000, 0.0004068900000000, -0.0009401500000000 ] - [ -0.0010006000000000, -0.0005533600000000, -0.0001437700000000 ] - [ -0.0078232700000000, 0.0000810600000000, -0.0006980400000000 ] - [ -0.0024909500000000, -0.0003160200000000, 0.0003461900000000 ] - [ -0.0014434700000000, 0.0002497800000000, -0.0014148600000000 ] - [ -0.0051812300000000, -0.0024092100000000, -0.0031770900000000 ] - [ 0.0005057500000000, 0.0001010700000000, -0.0000808700000000 ] - [ 0.0011484400000000, -0.0009735300000000, -0.0001882100000000 ] - [ -0.0012978000000000, 0.0010988500000000, -0.0007261900000000 ] - [ -0.0012978000000000, -0.0010988500000000, -0.0007261900000000 ] - [ 0.0621363000000000, 0.0349558800000000, -0.0120695500000000 ] - [ 0.0022259100000000, 0.0038918900000000, -0.0002623500000000 ] - [ 0.0523981500000000, 0.0000000000000000, -0.0054548900000000 ] - [ 0.0021519800000000, 0.0000000000000000, 0.0000044200000000 ] - [ -0.0050654200000000, -0.0002400900000000, 0.0034395300000000 ] - [ -0.0011401300000000, -0.0010987700000000, 0.0008869800000000 ] - [ -0.0050654200000000, 0.0002400900000000, 0.0034395300000000 ] - [ -0.0011401300000000, 0.0010987700000000, 0.0008869800000000 ] - [ -0.0002952000000000, 0.0001840200000000, -0.0002013800000000 ] - [ -0.0013908700000000, -0.0003072700000000, -0.0000354100000000 ] - [ -0.0022988700000000, -0.0004068900000000, -0.0009401500000000 ] - [ -0.0010006000000000, 0.0005533600000000, -0.0001437700000000 ] - [ 0.0310646400000000, -0.0211836700000000, 0.0212024100000000 ] - [ 0.0019931500000000, -0.0016937200000000, 0.0003671700000000 ] - [ -0.0012284900000000, -0.0002658900000000, 0.0008478700000000 ] - [ -0.0049454400000000, 0.0030211800000000, 0.0040593700000000 ] - [ -0.0138716800000000, 0.0000000000000000, -0.0096993200000000 ] - [ -0.0017324000000000, 0.0000000000000000, -0.0003612800000000 ] - [ -0.0078232700000000, -0.0000810600000000, -0.0006980400000000 ] - [ -0.0024909500000000, 0.0003160200000000, 0.0003461900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000886600000000, 0.0000000000000000, 0.0008959900000000 ] - [ -0.0001020100000000, 0.0000000000000000, -0.0000904400000000 ] - [ -0.0005736900000000, -0.0100300200000000, -0.0106291500000000 ] - [ -0.0005736900000000, 0.0100300200000000, -0.0106291500000000 ] - [ -0.0027201200000000, 0.0000000000000000, -0.0118971400000000 ] - [ 0.0003082500000000, 0.0000000000000000, -0.0007002200000000 ] - [ -0.0096039600000000, 0.0207888300000000, 0.0028330400000000 ] - [ -0.0096039600000000, -0.0207888300000000, 0.0028330400000000 ] - [ -0.0174650800000000, 0.0000000000000000, 0.0039733000000000 ] - [ -0.0015521700000000, 0.0000000000000000, -0.0000045700000000 ] - [ 0.0048708000000000, -0.0038990400000000, 0.0051457800000000 ] - [ 0.0048708000000000, 0.0038990400000000, 0.0051457800000000 ] - [ -0.0005547100000000, 0.0003251300000000, 0.0002149900000000 ] - [ -0.0005547100000000, -0.0003251300000000, 0.0002149900000000 ] - [ 0.0022416500000000, 0.0000000000000000, 0.0052834100000000 ] - [ 0.0004505300000000, 0.0000000000000000, 0.0003295500000000 ] - [ 0.2903479700000000, 0.0000000000000000, -0.0086043000000000 ] - [ 0.0098771300000000, 0.0000000000000000, 0.0001952400000000 ] - [ -0.0287238000000000, 0.0000000000000000, 0.0016629600000000 ] - [ -0.0048641200000000, 0.0000000000000000, 0.0008031800000000 ] - [ -0.0091908700000000, -0.0004914200000000, -0.0008992500000000 ] - [ -0.0091908700000000, 0.0004914200000000, -0.0008992500000000 ] - [ 0.0031052100000000, 0.0011169600000000, -0.0011322800000000 ] - [ 0.0031052100000000, -0.0011169600000000, -0.0011322800000000 ] - [ -0.0004001000000000, -0.0000530400000000, 0.0000820900000000 ] - [ -0.0016875400000000, 0.0003865800000000, 0.0008725100000000 ] - [ 0.0050586600000000, 0.0029040200000000, -0.0038812900000000 ] - [ 0.0013558200000000, -0.0003554800000000, -0.0006965400000000 ] - [ -0.0010393400000000, -0.0010703400000000, 0.0000402200000000 ] - [ -0.0003892500000000, 0.0000045100000000, -0.0000668600000000 ] - [ -0.0009505100000000, 0.0000236300000000, 0.0010320700000000 ] - [ -0.0014848700000000, -0.0001519600000000, 0.0007972800000000 ] - [ -0.0219515700000000, -0.0095366000000000, 0.0109802500000000 ] - [ -0.0022473600000000, -0.0002968000000000, -0.0000461400000000 ] - [ -0.0219515700000000, 0.0095366000000000, 0.0109802500000000 ] - [ -0.0022473600000000, 0.0002968000000000, -0.0000461400000000 ] - [ -0.0596487500000000, 0.0323323000000000, 0.0113118300000000 ] - [ -0.0023345000000000, 0.0037914200000000, 0.0001089700000000 ] - [ -0.0308900500000000, -0.0216557800000000, -0.0216254600000000 ] - [ -0.0018992900000000, -0.0016664800000000, -0.0002589900000000 ] - [ -0.0016875400000000, -0.0003865800000000, 0.0008725100000000 ] - [ -0.0004001000000000, 0.0000530400000000, 0.0000820900000000 ] - [ 0.0016242400000000, -0.0002448000000000, -0.0000735700000000 ] - [ 0.0005308600000000, 0.0002525500000000, 0.0000953200000000 ] - [ -0.0014848700000000, 0.0001519600000000, 0.0007972800000000 ] - [ -0.0009505100000000, -0.0000236300000000, 0.0010320700000000 ] - [ -0.0004580700000000, 0.0001530200000000, -0.0000110800000000 ] - [ -0.0004580700000000, -0.0001530200000000, -0.0000110800000000 ] - [ 0.0050929400000000, -0.0024309000000000, 0.0031187100000000 ] - [ 0.0013389900000000, 0.0002739400000000, 0.0013157800000000 ] - [ 0.0024062800000000, -0.0003743300000000, 0.0008131500000000 ] - [ 0.0011075800000000, 0.0005688500000000, 0.0000390800000000 ] - [ 0.0075767800000000, -0.0001595500000000, 0.0005518500000000 ] - [ 0.0022605000000000, 0.0002643500000000, -0.0004700200000000 ] - [ 0.0013389900000000, -0.0002739400000000, 0.0013157800000000 ] - [ 0.0050929400000000, 0.0024309000000000, 0.0031187100000000 ] - [ -0.0003892500000000, -0.0000045100000000, -0.0000668600000000 ] - [ -0.0010393400000000, 0.0010703400000000, 0.0000402200000000 ] - [ 0.0016979200000000, -0.0010990400000000, 0.0004959100000000 ] - [ 0.0016979200000000, 0.0010990400000000, 0.0004959100000000 ] - [ -0.0596487500000000, -0.0323323000000000, 0.0113118300000000 ] - [ -0.0023345000000000, -0.0037914200000000, 0.0001089700000000 ] - [ -0.0573221500000000, 0.0000000000000000, 0.0064958000000000 ] - [ -0.0026012000000000, 0.0000000000000000, 0.0002325800000000 ] - [ 0.0049332700000000, 0.0003137800000000, -0.0033266500000000 ] - [ 0.0010160300000000, 0.0011999600000000, -0.0007446600000000 ] - [ 0.0049332700000000, -0.0003137800000000, -0.0033266500000000 ] - [ 0.0010160300000000, -0.0011999600000000, -0.0007446600000000 ] - [ 0.0005308600000000, -0.0002525500000000, 0.0000953200000000 ] - [ 0.0016242400000000, 0.0002448000000000, -0.0000735700000000 ] - [ 0.0024062800000000, 0.0003743300000000, 0.0008131500000000 ] - [ 0.0011075800000000, -0.0005688500000000, 0.0000390800000000 ] - [ -0.0308900500000000, 0.0216557800000000, -0.0216254600000000 ] - [ -0.0018992900000000, 0.0016664800000000, -0.0002589900000000 ] - [ 0.0013558200000000, 0.0003554800000000, -0.0006965400000000 ] - [ 0.0050586600000000, -0.0029040200000000, -0.0038812900000000 ] - [ 0.0133740700000000, 0.0000000000000000, 0.0093271600000000 ] - [ 0.0013195300000000, 0.0000000000000000, 0.0001237300000000 ] - [ 0.0075767800000000, 0.0001595500000000, 0.0005518500000000 ] - [ 0.0022605000000000, -0.0002643500000000, -0.0004700200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000708900000000, -0.0055777000000000, -0.0000551100000000 ] - [ 0.0000699200000000, 0.0044583600000000, -0.0000544500000000 ] - [ 0.0125767800000000, 0.0113306700000000, 0.0122915800000000 ] - [ -0.0126464700000000, 0.0113390500000000, -0.0121188700000000 ] - [ 0.0000737500000000, -0.0153721000000000, 0.0000796800000000 ] - [ 0.0000625000000000, 0.0061941500000000, 0.0000470300000000 ] - [ -0.0192929200000000, 0.0130139100000000, 0.0031680700000000 ] - [ 0.0190122500000000, 0.0130572400000000, -0.0032566400000000 ] - [ -0.0001574700000000, -0.0092159800000000, -0.0001452000000000 ] - [ -0.0001589600000000, 0.0031488400000000, -0.0001517000000000 ] - [ 0.0040692000000000, 0.0078836800000000, -0.0079580100000000 ] - [ -0.0037097800000000, 0.0078598200000000, 0.0081895800000000 ] - [ -0.0002046600000000, 0.0001418200000000, 0.0001302700000000 ] - [ 0.0005327700000000, 0.0001507100000000, -0.0004301100000000 ] - [ -0.0001692000000000, -0.0092240100000000, 0.0001378800000000 ] - [ -0.0001661400000000, 0.0028429000000000, 0.0001535800000000 ] - [ -0.0006916100000000, -0.3340324600000000, 0.0000496200000000 ] - [ -0.0000046100000000, 0.0277497200000000, -0.0000018200000000 ] - [ 0.0000376600000000, -0.0145799500000000, -0.0000328300000000 ] - [ 0.0000110900000000, 0.0116463400000000, 0.0000126900000000 ] - [ 0.0005179400000000, 0.0022120200000000, -0.0043535300000000 ] - [ -0.0005168100000000, 0.0022504600000000, 0.0043679700000000 ] - [ -0.0011376800000000, 0.0027220000000000, 0.0004210600000000 ] - [ 0.0011179600000000, 0.0027485800000000, -0.0004339500000000 ] - [ 0.0001255600000000, -0.0018087900000000, 0.0005824400000000 ] - [ 0.0002751800000000, 0.0008840500000000, -0.0034090200000000 ] - [ -0.0023066400000000, 0.0005042600000000, 0.0030575800000000 ] - [ 0.0003866100000000, -0.0016958900000000, -0.0008001500000000 ] - [ 0.0010399700000000, 0.0010633100000000, -0.0005776300000000 ] - [ -0.0007735000000000, -0.0012789100000000, 0.0000544300000000 ] - [ -0.0000326300000000, -0.0017440200000000, -0.0012173700000000 ] - [ 0.0004908100000000, 0.0008165100000000, 0.0036101400000000 ] - [ 0.0058982600000000, 0.0449372900000000, -0.0359346400000000 ] - [ -0.0002933700000000, -0.0082777200000000, 0.0017464900000000 ] - [ -0.0064432200000000, 0.0462701200000000, 0.0381143800000000 ] - [ 0.0000568500000000, -0.0083192400000000, -0.0016438400000000 ] - [ -0.0362652700000000, 0.0506951000000000, 0.0085587900000000 ] - [ 0.0015184300000000, -0.0074060500000000, -0.0002495100000000 ] - [ 0.0132128500000000, 0.0458428200000000, 0.0299645900000000 ] - [ -0.0004414300000000, -0.0078459700000000, -0.0008585400000000 ] - [ -0.0000323400000000, 0.0009525800000000, 0.0035272100000000 ] - [ 0.0001142400000000, -0.0017546900000000, -0.0004552600000000 ] - [ -0.0001573100000000, 0.0015121300000000, 0.0010730100000000 ] - [ 0.0000758800000000, -0.0014953900000000, -0.0011172800000000 ] - [ -0.0005904700000000, 0.0008398800000000, -0.0035054700000000 ] - [ -0.0000680500000000, -0.0017316200000000, 0.0013141000000000 ] - [ -0.0005022600000000, -0.0003183700000000, 0.0001722400000000 ] - [ 0.0009267400000000, -0.0003228700000000, 0.0000653700000000 ] - [ 0.0014178100000000, 0.0010025900000000, 0.0016284000000000 ] - [ -0.0004850100000000, -0.0017401900000000, -0.0011567500000000 ] - [ 0.0006579500000000, 0.0023196100000000, -0.0000733100000000 ] - [ -0.0010017600000000, -0.0023689500000000, -0.0002545500000000 ] - [ -0.0014569400000000, 0.0041609500000000, -0.0029109600000000 ] - [ -0.0004147600000000, -0.0040684400000000, 0.0017436500000000 ] - [ 0.0003860100000000, -0.0017481100000000, 0.0010578300000000 ] - [ -0.0015290800000000, 0.0009628600000000, -0.0017498700000000 ] - [ 0.0008974300000000, -0.0011807700000000, -0.0002032300000000 ] - [ -0.0009137600000000, 0.0011520500000000, 0.0004285500000000 ] - [ 0.0015371800000000, -0.0006301000000000, 0.0013622600000000 ] - [ -0.0011105100000000, -0.0006399500000000, -0.0015967000000000 ] - [ 0.0381977500000000, 0.0520341300000000, -0.0091068800000000 ] - [ -0.0016484800000000, -0.0072887000000000, 0.0000978000000000 ] - [ -0.0003327400000000, 0.0265355600000000, 0.0001425400000000 ] - [ -0.0002043600000000, -0.0046708900000000, 0.0001161300000000 ] - [ 0.0035478400000000, 0.0035061900000000, -0.0011531600000000 ] - [ -0.0015725700000000, -0.0026850400000000, 0.0009693500000000 ] - [ -0.0036697000000000, 0.0033879900000000, 0.0013211400000000 ] - [ 0.0014543600000000, -0.0027769700000000, -0.0008251700000000 ] - [ 0.0001632600000000, -0.0015508100000000, 0.0010021600000000 ] - [ 0.0003926900000000, 0.0014455100000000, -0.0011853000000000 ] - [ -0.0005651000000000, 0.0023181300000000, -0.0000213100000000 ] - [ 0.0011003600000000, -0.0023863900000000, 0.0001444300000000 ] - [ -0.0140097600000000, 0.0470614000000000, -0.0316320400000000 ] - [ 0.0005564700000000, -0.0078426900000000, 0.0009746700000000 ] - [ -0.0002788200000000, -0.0015922400000000, 0.0009570400000000 ] - [ 0.0024202400000000, 0.0005933400000000, -0.0029080800000000 ] - [ -0.0002057800000000, 0.0077390300000000, -0.0001140200000000 ] - [ -0.0002175000000000, -0.0043040400000000, -0.0001223500000000 ] - [ 0.0012004200000000, 0.0041955800000000, 0.0028012800000000 ] - [ 0.0001755800000000, -0.0040072400000000, -0.0018623800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004579700000000, 0.0000000000000000, 0.0079357500000000 ] - [ 0.0002746000000000, 0.0000000000000000, 0.0029929400000000 ] - [ 0.0097024700000000, 0.0106318100000000, -0.0001745100000000 ] - [ 0.0097024700000000, -0.0106318100000000, -0.0001745100000000 ] - [ 0.0119443400000000, 0.0000000000000000, 0.0188557500000000 ] - [ 0.0001793500000000, 0.0000000000000000, 0.0013707900000000 ] - [ -0.0021567900000000, 0.0031836000000000, -0.0142673100000000 ] - [ -0.0021567900000000, -0.0031836000000000, -0.0142673100000000 ] - [ -0.0044287000000000, 0.0000000000000000, -0.0032773200000000 ] - [ -0.0002272500000000, 0.0000000000000000, -0.0015446200000000 ] - [ -0.0041605000000000, -0.0075727100000000, 0.0026585300000000 ] - [ -0.0041605000000000, 0.0075727100000000, 0.0026585300000000 ] - [ 0.0001714500000000, 0.0005904900000000, 0.0021441100000000 ] - [ 0.0001714500000000, -0.0005904900000000, 0.0021441100000000 ] - [ -0.0054855000000000, 0.0000000000000000, 0.0151213100000000 ] - [ -0.0003686100000000, 0.0000000000000000, 0.0012183600000000 ] - [ 0.0106859200000000, 0.0000000000000000, -0.2825005800000000 ] - [ -0.0001731700000000, 0.0000000000000000, -0.0121132300000000 ] - [ 0.0016043800000000, 0.0000000000000000, -0.0002032200000000 ] - [ 0.0007908000000000, 0.0000000000000000, -0.0001249200000000 ] - [ 0.0008638700000000, -0.0043613000000000, 0.0017341100000000 ] - [ 0.0008638700000000, 0.0043613000000000, 0.0017341100000000 ] - [ -0.0011217900000000, -0.0003936400000000, 0.0139869500000000 ] - [ -0.0011217900000000, 0.0003936400000000, 0.0139869500000000 ] - [ 0.0001154000000000, 0.0000279100000000, -0.0020388500000000 ] - [ 0.0008228900000000, -0.0036239700000000, -0.0075696600000000 ] - [ 0.0023878000000000, 0.0013920500000000, -0.0014497600000000 ] - [ 0.0000311000000000, -0.0010730500000000, -0.0001575700000000 ] - [ 0.0003406100000000, 0.0001606300000000, -0.0040495500000000 ] - [ 0.0000560000000000, -0.0000231800000000, -0.0013467800000000 ] - [ 0.0005366300000000, -0.0000308000000000, -0.0024909100000000 ] - [ 0.0000047100000000, 0.0029004400000000, -0.0070414400000000 ] - [ -0.0090544800000000, -0.0374860500000000, 0.0614165100000000 ] - [ -0.0001897100000000, -0.0043521600000000, 0.0028860400000000 ] - [ -0.0090544800000000, 0.0374860500000000, 0.0614165100000000 ] - [ -0.0001897100000000, 0.0043521600000000, 0.0028860400000000 ] - [ -0.0084557200000000, 0.0056229700000000, 0.0210029600000000 ] - [ -0.0001173500000000, 0.0006379700000000, 0.0021451600000000 ] - [ 0.0147892700000000, 0.0308713700000000, 0.0518534600000000 ] - [ 0.0004712300000000, 0.0036417700000000, 0.0027908500000000 ] - [ 0.0008228900000000, 0.0036239700000000, -0.0075696600000000 ] - [ 0.0001154000000000, -0.0000279100000000, -0.0020388500000000 ] - [ -0.0009112700000000, 0.0003890900000000, -0.0019630400000000 ] - [ -0.0002188600000000, -0.0009155300000000, -0.0015812300000000 ] - [ 0.0000047100000000, -0.0029004400000000, -0.0070414400000000 ] - [ 0.0005366300000000, 0.0000308000000000, -0.0024909100000000 ] - [ 0.0000149700000000, 0.0001418800000000, -0.0018160200000000 ] - [ 0.0000149700000000, -0.0001418800000000, -0.0018160200000000 ] - [ -0.0018391300000000, 0.0014544200000000, 0.0012575500000000 ] - [ 0.0001687600000000, -0.0007224900000000, 0.0017012200000000 ] - [ 0.0000634800000000, 0.0009468300000000, -0.0030010400000000 ] - [ -0.0002567800000000, -0.0005862800000000, -0.0013370600000000 ] - [ -0.0001163500000000, -0.0016196600000000, 0.0032208100000000 ] - [ -0.0006885100000000, 0.0002754000000000, 0.0009417600000000 ] - [ 0.0001687600000000, 0.0007224900000000, 0.0017012200000000 ] - [ -0.0018391300000000, -0.0014544200000000, 0.0012575500000000 ] - [ 0.0000560000000000, 0.0000231800000000, -0.0013467800000000 ] - [ 0.0003406100000000, -0.0001606300000000, -0.0040495500000000 ] - [ -0.0016669600000000, 0.0019774900000000, -0.0014026900000000 ] - [ -0.0016669600000000, -0.0019774900000000, -0.0014026900000000 ] - [ -0.0084557200000000, -0.0056229700000000, 0.0210029600000000 ] - [ -0.0001173500000000, -0.0006379700000000, 0.0021451600000000 ] - [ -0.0068437100000000, 0.0000000000000000, 0.0179685300000000 ] - [ -0.0006075300000000, 0.0000000000000000, 0.0016648600000000 ] - [ 0.0033421000000000, -0.0009860000000000, -0.0007392000000000 ] - [ 0.0002201000000000, 0.0004589700000000, 0.0001628000000000 ] - [ 0.0033421000000000, 0.0009860000000000, -0.0007392000000000 ] - [ 0.0002201000000000, -0.0004589700000000, 0.0001628000000000 ] - [ -0.0002188600000000, 0.0009155300000000, -0.0015812300000000 ] - [ -0.0009112700000000, -0.0003890900000000, -0.0019630400000000 ] - [ 0.0000634800000000, -0.0009468300000000, -0.0030010400000000 ] - [ -0.0002567800000000, 0.0005862800000000, -0.0013370600000000 ] - [ 0.0147892700000000, -0.0308713700000000, 0.0518534600000000 ] - [ 0.0004712300000000, -0.0036417700000000, 0.0027908500000000 ] - [ 0.0000311000000000, 0.0010730500000000, -0.0001575700000000 ] - [ 0.0023878000000000, -0.0013920500000000, -0.0014497600000000 ] - [ -0.0124125400000000, 0.0000000000000000, -0.0023739000000000 ] - [ -0.0007716600000000, 0.0000000000000000, 0.0000571000000000 ] - [ -0.0001163500000000, 0.0016196600000000, 0.0032208100000000 ] - [ -0.0006885100000000, -0.0002754000000000, 0.0009417600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006261500000000, 0.0000000000000000, -0.0080294500000000 ] - [ -0.0001291300000000, 0.0000000000000000, -0.0030965700000000 ] - [ -0.0097890400000000, -0.0106014500000000, 0.0001912100000000 ] - [ -0.0097890400000000, 0.0106014500000000, 0.0001912100000000 ] - [ -0.0119171900000000, 0.0000000000000000, -0.0188171700000000 ] - [ -0.0000469000000000, 0.0000000000000000, -0.0012441500000000 ] - [ 0.0020415800000000, -0.0032267500000000, 0.0141203700000000 ] - [ 0.0020415800000000, 0.0032267500000000, 0.0141203700000000 ] - [ 0.0040316800000000, 0.0000000000000000, 0.0030206000000000 ] - [ -0.0001051000000000, 0.0000000000000000, 0.0012504700000000 ] - [ 0.0045221600000000, 0.0075957100000000, -0.0023207500000000 ] - [ 0.0045221600000000, -0.0075957100000000, -0.0023207500000000 ] - [ 0.0001490100000000, -0.0005846900000000, -0.0024425400000000 ] - [ 0.0001490100000000, 0.0005846900000000, -0.0024425400000000 ] - [ 0.0050826200000000, 0.0000000000000000, -0.0146752500000000 ] - [ 0.0000394000000000, 0.0000000000000000, -0.0009298200000000 ] - [ -0.0079804600000000, 0.0000000000000000, 0.2814880200000000 ] - [ 0.0002174300000000, 0.0000000000000000, 0.0120842700000000 ] - [ -0.0015931400000000, 0.0000000000000000, 0.0001315800000000 ] - [ -0.0007853000000000, 0.0000000000000000, 0.0001113900000000 ] - [ -0.0009016800000000, 0.0043600600000000, -0.0016819000000000 ] - [ -0.0009016800000000, -0.0043600600000000, -0.0016819000000000 ] - [ 0.0011124100000000, 0.0004619000000000, -0.0139866200000000 ] - [ 0.0011124100000000, -0.0004619000000000, -0.0139866200000000 ] - [ 0.0001218200000000, -0.0000996800000000, 0.0021453600000000 ] - [ -0.0005862600000000, 0.0035909800000000, 0.0077167000000000 ] - [ -0.0022651700000000, -0.0014870700000000, 0.0015688600000000 ] - [ 0.0000899900000000, 0.0009754300000000, 0.0002991000000000 ] - [ -0.0002193700000000, -0.0002701700000000, 0.0038930500000000 ] - [ 0.0000741300000000, -0.0000610800000000, 0.0011972100000000 ] - [ -0.0006477300000000, 0.0000022300000000, 0.0026059100000000 ] - [ -0.0001185800000000, -0.0028870000000000, 0.0071122100000000 ] - [ 0.0083772500000000, 0.0351298500000000, -0.0592042000000000 ] - [ -0.0000526700000000, 0.0044036400000000, -0.0027572200000000 ] - [ 0.0083772500000000, -0.0351298500000000, -0.0592042000000000 ] - [ -0.0000526700000000, -0.0044036400000000, -0.0027572200000000 ] - [ 0.0083772500000000, -0.0056897200000000, -0.0210639100000000 ] - [ -0.0000113200000000, -0.0007127300000000, -0.0022924100000000 ] - [ -0.0157405100000000, -0.0328100200000000, -0.0533639000000000 ] - [ -0.0003711700000000, -0.0036239300000000, -0.0026935500000000 ] - [ -0.0005862600000000, -0.0035909800000000, 0.0077167000000000 ] - [ 0.0001218200000000, 0.0000996800000000, 0.0021453600000000 ] - [ 0.0011568900000000, -0.0003376100000000, 0.0018385300000000 ] - [ 0.0004594800000000, 0.0009770500000000, 0.0014626700000000 ] - [ -0.0001185800000000, 0.0028870000000000, 0.0071122100000000 ] - [ -0.0006477300000000, -0.0000022300000000, 0.0026059100000000 ] - [ 0.0003978900000000, -0.0001497500000000, 0.0020487100000000 ] - [ 0.0003978900000000, 0.0001497500000000, 0.0020487100000000 ] - [ 0.0017449400000000, -0.0014350900000000, -0.0013796800000000 ] - [ -0.0002707500000000, 0.0007399900000000, -0.0018129600000000 ] - [ 0.0000356000000000, -0.0009284100000000, 0.0029011500000000 ] - [ 0.0003593100000000, 0.0005997300000000, 0.0012388300000000 ] - [ -0.0001061500000000, 0.0015464900000000, -0.0032970000000000 ] - [ 0.0004507900000000, -0.0003425800000000, -0.0010489700000000 ] - [ -0.0002707500000000, -0.0007399900000000, -0.0018129600000000 ] - [ 0.0017449400000000, 0.0014350900000000, -0.0013796800000000 ] - [ 0.0000741300000000, 0.0000610800000000, 0.0011972100000000 ] - [ -0.0002193700000000, 0.0002701700000000, 0.0038930500000000 ] - [ 0.0021023300000000, -0.0019864200000000, 0.0011590600000000 ] - [ 0.0021023300000000, 0.0019864200000000, 0.0011590600000000 ] - [ 0.0083772500000000, 0.0056897200000000, -0.0210639100000000 ] - [ -0.0000113200000000, 0.0007127300000000, -0.0022924100000000 ] - [ 0.0067133200000000, 0.0000000000000000, -0.0178290100000000 ] - [ 0.0001785000000000, 0.0000000000000000, -0.0014265300000000 ] - [ -0.0034301100000000, 0.0010779600000000, 0.0009012400000000 ] - [ -0.0003357600000000, -0.0003596500000000, -0.0000068400000000 ] - [ -0.0034301100000000, -0.0010779600000000, 0.0009012400000000 ] - [ -0.0003357600000000, 0.0003596500000000, -0.0000068400000000 ] - [ 0.0004594800000000, -0.0009770500000000, 0.0014626700000000 ] - [ 0.0011568900000000, 0.0003376100000000, 0.0018385300000000 ] - [ 0.0000356000000000, 0.0009284100000000, 0.0029011500000000 ] - [ 0.0003593100000000, -0.0005997300000000, 0.0012388300000000 ] - [ -0.0157405100000000, 0.0328100200000000, -0.0533639000000000 ] - [ -0.0003711700000000, 0.0036239300000000, -0.0026935500000000 ] - [ 0.0000899900000000, -0.0009754300000000, 0.0002991000000000 ] - [ -0.0022651700000000, 0.0014870700000000, 0.0015688600000000 ] - [ 0.0118654600000000, 0.0000000000000000, 0.0021553200000000 ] - [ 0.0003495500000000, 0.0000000000000000, -0.0002891800000000 ] - [ -0.0001061500000000, -0.0015464900000000, -0.0032970000000000 ] - [ 0.0004507900000000, 0.0003425800000000, -0.0010489700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001523100000000, 0.0013278400000000, 0.0002181900000000 ] - [ -0.0004538300000000, -0.0024899600000000, 0.0007913600000000 ] - [ 0.0003313200000000, 0.0004250800000000, 0.0002828600000000 ] - [ 0.0001192100000000, -0.0002218000000000, 0.0003433600000000 ] - [ 0.0000507900000000, -0.0006983000000000, 0.0000943600000000 ] - [ 0.0085095700000000, -0.0021036100000000, -0.0006044100000000 ] - [ -0.0003717300000000, -0.0002403600000000, 0.0002326200000000 ] - [ -0.0001814300000000, 0.0002089700000000, 0.0002698100000000 ] - [ -0.0002718800000000, 0.0001090000000000, -0.0002605700000000 ] - [ -0.0006284700000000, -0.0003121300000000, -0.0005764200000000 ] - [ 0.0022062000000000, 0.0004009000000000, -0.0004172500000000 ] - [ 0.0004246000000000, -0.0001292800000000, -0.0000136900000000 ] - [ -0.0010226200000000, -0.0004346900000000, -0.0003988000000000 ] - [ -0.0001371600000000, 0.0000142600000000, -0.0002535900000000 ] - [ -0.0002635600000000, -0.0002092900000000, 0.0000400700000000 ] - [ 0.0002932700000000, 0.0004741100000000, -0.0004546700000000 ] - [ 0.0005292900000000, -0.0000003900000000, -0.0000089000000000 ] - [ 0.0018173900000000, 0.0001605400000000, 0.0006952700000000 ] - [ -0.0004042300000000, 0.0000410100000000, 0.0003427300000000 ] - [ -0.0014995600000000, 0.0002789300000000, 0.0010442200000000 ] - [ -0.0077081500000000, 0.0013501000000000, 0.0000028000000000 ] - [ -0.0023774400000000, 0.0002743400000000, -0.0005672400000000 ] - [ 0.0220272500000000, 0.0062245100000000, 0.0087603600000000 ] - [ 0.0021188600000000, -0.0001827900000000, 0.0000640400000000 ] - [ -0.0466112700000000, 0.0028876700000000, -0.0100283600000000 ] - [ -0.0001170500000000, 0.0000609000000000, 0.0001352700000000 ] - [ 0.0008282500000000, -0.0004053600000000, 0.0003051700000000 ] - [ 0.0009372000000000, 0.0009323300000000, 0.0005200500000000 ] - [ -0.0009828700000000, -0.0000697900000000, 0.0003625000000000 ] - [ -0.0006351900000000, -0.0010964700000000, 0.0003705300000000 ] - [ -0.0021562700000000, -0.0011911800000000, -0.0012853600000000 ] - [ -0.0001883100000000, 0.0002003900000000, -0.0000499700000000 ] - [ -0.0001799300000000, 0.0000674600000000, 0.0000384600000000 ] - [ -0.0003290500000000, 0.0000823200000000, -0.0000484400000000 ] - [ -0.0002051000000000, -0.0000003900000000, 0.0001887600000000 ] - [ -0.0002055700000000, -0.0001569900000000, -0.0001094700000000 ] - [ -0.0001702600000000, -0.0000235800000000, -0.0000586300000000 ] - [ -0.0006716500000000, 0.0002488300000000, 0.0004293500000000 ] - [ -0.0000450700000000, -0.0000459900000000, -0.0000207400000000 ] - [ -0.0007809500000000, -0.0003114100000000, -0.0025500800000000 ] - [ -0.0024739100000000, 0.0002194700000000, -0.0003969600000000 ] - [ -0.0018364900000000, 0.0005410300000000, 0.0001535600000000 ] - [ 0.0008733400000000, 0.0000278200000000, 0.0000095800000000 ] - [ 0.0019515500000000, 0.0001726500000000, 0.0008485700000000 ] - [ -0.0023824200000000, 0.0027693900000000, 0.0026569900000000 ] - [ -0.0007285100000000, 0.0004866800000000, -0.0001598300000000 ] - [ 0.0077078400000000, -0.0113603700000000, -0.0092113400000000 ] - [ -0.0003963600000000, 0.0006511000000000, 0.0000900200000000 ] - [ 0.0005023500000000, 0.0000693700000000, -0.0000463800000000 ] - [ 0.0010191400000000, -0.0008948100000000, -0.0005013200000000 ] - [ 0.0001502200000000, 0.0000707800000000, -0.0002026900000000 ] - [ 0.0007376700000000, -0.0000110900000000, -0.0009649900000000 ] - [ -0.0000182600000000, -0.0000171100000000, -0.0000874900000000 ] - [ -0.0000180100000000, 0.0000771100000000, -0.0002617400000000 ] - [ 0.0013367800000000, 0.0005148700000000, -0.0000886600000000 ] - [ 0.0001223000000000, -0.0000999900000000, -0.0000355400000000 ] - [ 0.0069064000000000, 0.0026363500000000, 0.0117002100000000 ] - [ -0.0001145700000000, 0.0000929300000000, -0.0000504900000000 ] - [ 0.0054213900000000, 0.0020486100000000, -0.0013301100000000 ] - [ 0.0007810200000000, -0.0010424900000000, -0.0000717500000000 ] - [ -0.0002945400000000, -0.0001800400000000, 0.0001071300000000 ] - [ -0.0004174000000000, 0.0000215500000000, 0.0000614000000000 ] - [ -0.0002366200000000, 0.0000269400000000, 0.0001029900000000 ] - [ -0.0002121700000000, -0.0000703000000000, -0.0000772300000000 ] - [ 0.0001955500000000, 0.0002194000000000, 0.0001334300000000 ] - [ 0.0003027600000000, 0.0000601100000000, 0.0001043300000000 ] - [ 0.0000614400000000, -0.0000678900000000, 0.0000630000000000 ] - [ 0.0006793300000000, -0.0003588400000000, 0.0005148600000000 ] - [ 0.0022020200000000, -0.0000402600000000, 0.0001287300000000 ] - [ 0.0003642100000000, -0.0001501200000000, 0.0000866300000000 ] - [ 0.0003281500000000, -0.0002887700000000, -0.0004557300000000 ] - [ 0.0007151900000000, 0.0002673000000000, -0.0012755300000000 ] - [ -0.0002126100000000, 0.0001530500000000, -0.0001210200000000 ] - [ -0.0005203300000000, -0.0002115800000000, -0.0006241800000000 ] - [ 0.0060100000000000, -0.0017088300000000, 0.0019270800000000 ] - [ 0.0002730600000000, -0.0000349000000000, 0.0001380600000000 ] - [ -0.0003033000000000, 0.0000152300000000, -0.0001102100000000 ] - [ -0.0001991000000000, 0.0000161000000000, -0.0003010900000000 ] - [ -0.0000720100000000, -0.0000028400000000, -0.0001232500000000 ] - [ 0.0000479700000000, -0.0000633300000000, -0.0001545800000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000078900000000, -0.0013413300000000, -0.0003221800000000 ] - [ 0.0007669400000000, 0.0025992100000000, -0.0009660900000000 ] - [ -0.0004545700000000, -0.0004194800000000, -0.0001910200000000 ] - [ -0.0002528100000000, 0.0002161500000000, -0.0002350100000000 ] - [ 0.0000637500000000, 0.0006841500000000, 0.0000292100000000 ] - [ -0.0088346800000000, 0.0024175300000000, 0.0008527100000000 ] - [ 0.0002284200000000, 0.0002461600000000, -0.0003504000000000 ] - [ 0.0000408500000000, -0.0002153900000000, -0.0003868400000000 ] - [ -0.0000523100000000, -0.0001093300000000, -0.0000385100000000 ] - [ 0.0003041900000000, 0.0003117800000000, 0.0002719800000000 ] - [ -0.0018638000000000, -0.0004125500000000, 0.0007552300000000 ] - [ -0.0000949800000000, 0.0001255600000000, 0.0003100100000000 ] - [ 0.0013422500000000, 0.0004425000000000, 0.0001033000000000 ] - [ 0.0004619100000000, -0.0000190100000000, -0.0000399100000000 ] - [ -0.0000680000000000, 0.0001997500000000, 0.0002487500000000 ] - [ -0.0006278100000000, -0.0004677700000000, 0.0007464400000000 ] - [ -0.0005128500000000, -0.0000117300000000, -0.0000033800000000 ] - [ -0.0018042800000000, -0.0001463400000000, -0.0007139800000000 ] - [ 0.0004217800000000, -0.0000463300000000, -0.0003354200000000 ] - [ 0.0015152700000000, -0.0002705500000000, -0.0010237700000000 ] - [ 0.0076913600000000, -0.0013062400000000, 0.0000132600000000 ] - [ 0.0023730600000000, -0.0003163900000000, 0.0005723900000000 ] - [ -0.0218608400000000, -0.0061116500000000, -0.0086644600000000 ] - [ -0.0021342400000000, 0.0001665400000000, -0.0000727500000000 ] - [ 0.0468907700000000, -0.0033311200000000, 0.0102105100000000 ] - [ 0.0003560500000000, -0.0001103900000000, -0.0000193000000000 ] - [ -0.0007179300000000, 0.0002994800000000, -0.0001579400000000 ] - [ -0.0008174200000000, -0.0010214100000000, -0.0003673000000000 ] - [ 0.0011652700000000, 0.0000032400000000, -0.0005182400000000 ] - [ 0.0007669900000000, 0.0010070100000000, -0.0005243900000000 ] - [ 0.0020246800000000, 0.0011483700000000, 0.0014453600000000 ] - [ 0.0000870500000000, -0.0002075900000000, 0.0001529400000000 ] - [ -0.0000581900000000, -0.0000033100000000, 0.0000761900000000 ] - [ 0.0000916500000000, -0.0000274900000000, 0.0001718800000000 ] - [ -0.0000324400000000, -0.0000573900000000, -0.0000690000000000 ] - [ -0.0000328400000000, 0.0000987600000000, 0.0002258800000000 ] - [ 0.0000488200000000, -0.0000702300000000, -0.0000902000000000 ] - [ 0.0005506600000000, -0.0003486600000000, -0.0005764800000000 ] - [ 0.0001490000000000, 0.0000659500000000, 0.0001241600000000 ] - [ 0.0008968700000000, 0.0003213900000000, 0.0026581500000000 ] - [ 0.0027093400000000, -0.0000699800000000, 0.0005039700000000 ] - [ 0.0020789500000000, -0.0005050600000000, -0.0000379800000000 ] - [ -0.0006331600000000, 0.0000218500000000, -0.0001336400000000 ] - [ -0.0017147200000000, -0.0000970200000000, -0.0009606900000000 ] - [ 0.0022212600000000, -0.0027111000000000, -0.0025114900000000 ] - [ 0.0006230000000000, -0.0004701100000000, 0.0002611500000000 ] - [ -0.0071928500000000, 0.0111647100000000, 0.0092849200000000 ] - [ 0.0008129200000000, -0.0006414200000000, 0.0001447900000000 ] - [ -0.0006019300000000, -0.0000599300000000, -0.0000559600000000 ] - [ -0.0011317100000000, 0.0009269200000000, 0.0004051700000000 ] - [ -0.0000501200000000, -0.0000531600000000, 0.0000974200000000 ] - [ -0.0006378800000000, 0.0000200400000000, 0.0008525200000000 ] - [ -0.0002216300000000, -0.0000438700000000, -0.0000272200000000 ] - [ -0.0002212700000000, -0.0001363700000000, 0.0001450100000000 ] - [ -0.0014367100000000, -0.0005372500000000, -0.0000069600000000 ] - [ -0.0002210600000000, 0.0000924000000000, -0.0000637600000000 ] - [ -0.0068542500000000, -0.0025863500000000, -0.0120734900000000 ] - [ 0.0002342000000000, 0.0000120400000000, -0.0001002900000000 ] - [ -0.0050400200000000, -0.0020842200000000, 0.0011044700000000 ] - [ -0.0003532900000000, 0.0010628600000000, -0.0001649900000000 ] - [ 0.0001729500000000, 0.0002770200000000, -0.0002561000000000 ] - [ 0.0002962800000000, 0.0000752500000000, -0.0002090800000000 ] - [ -0.0001846800000000, -0.0000256700000000, 0.0001325800000000 ] - [ -0.0002102000000000, 0.0000687600000000, 0.0003141300000000 ] - [ -0.0003124200000000, -0.0001231900000000, 0.0000182700000000 ] - [ -0.0004203300000000, 0.0000369500000000, 0.0000422200000000 ] - [ -0.0001823800000000, -0.0000238400000000, 0.0000853700000000 ] - [ -0.0007960200000000, 0.0002593700000000, -0.0003675700000000 ] - [ -0.0019629300000000, -0.0000315300000000, -0.0002457000000000 ] - [ -0.0001254000000000, 0.0000994400000000, -0.0002077200000000 ] - [ -0.0002285100000000, 0.0002727900000000, 0.0003507600000000 ] - [ -0.0006082200000000, -0.0002791600000000, 0.0011533200000000 ] - [ 0.0003183900000000, -0.0001683200000000, 0.0002227600000000 ] - [ 0.0006288000000000, 0.0001943700000000, 0.0007396300000000 ] - [ -0.0058113700000000, 0.0017884200000000, -0.0017378200000000 ] - [ -0.0001583500000000, 0.0001379800000000, 0.0000104700000000 ] - [ -0.0001256000000000, -0.0000121000000000, -0.0001253200000000 ] - [ -0.0002292600000000, -0.0000188800000000, 0.0000633300000000 ] - [ -0.0001672100000000, 0.0000656200000000, 0.0000110600000000 ] - [ -0.0002881200000000, 0.0001199100000000, 0.0000406700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023093600000000, -0.0039998100000000, 0.0002759100000000 ] - [ -0.0031764700000000, 0.0026951700000000, 0.0026912600000000 ] - [ 0.0008046100000000, 0.0013586000000000, -0.0020214000000000 ] - [ -0.0002133700000000, -0.0009970500000000, 0.0001976400000000 ] - [ -0.0020208700000000, -0.0032048900000000, 0.0015237100000000 ] - [ 0.0001476800000000, 0.0041112700000000, 0.0006464500000000 ] - [ -0.0000633200000000, 0.0011019400000000, -0.0005485700000000 ] - [ 0.0000122000000000, -0.0010137900000000, -0.0007063400000000 ] - [ -0.0000355600000000, -0.0003376800000000, -0.0001502400000000 ] - [ -0.0003228000000000, 0.0002743500000000, -0.0006466700000000 ] - [ -0.0000345300000000, 0.0040925600000000, 0.0000074900000000 ] - [ -0.0000518300000000, -0.0012597900000000, -0.0005566400000000 ] - [ -0.0005625900000000, 0.0007099100000000, -0.0003890400000000 ] - [ 0.0002559500000000, -0.0006063800000000, 0.0002248000000000 ] - [ -0.0006317100000000, -0.0012897500000000, -0.0006442700000000 ] - [ -0.0001286000000000, 0.0009209500000000, 0.0003885400000000 ] - [ 0.0000332700000000, -0.0017930300000000, 0.0000611900000000 ] - [ -0.0004077400000000, 0.0009401200000000, -0.0036027800000000 ] - [ 0.0002262600000000, -0.0015287700000000, -0.0009376700000000 ] - [ -0.0002687700000000, 0.0014864000000000, 0.0003706100000000 ] - [ -0.0001210900000000, 0.0041703400000000, 0.0015859000000000 ] - [ 0.0002815400000000, -0.0040405700000000, -0.0003073300000000 ] - [ 0.0093442100000000, 0.0449485900000000, 0.0352471000000000 ] - [ 0.0003314000000000, -0.0083136400000000, 0.0043945000000000 ] - [ 0.0033646900000000, -0.0722494900000000, -0.0483386500000000 ] - [ 0.0002046400000000, 0.0026835200000000, 0.0005406000000000 ] - [ -0.0010096800000000, -0.0004075900000000, -0.0004828600000000 ] - [ 0.0009162400000000, 0.0008434100000000, 0.0004230800000000 ] - [ 0.0052228800000000, 0.0032851400000000, -0.0001542800000000 ] - [ -0.0002420300000000, 0.0007843900000000, -0.0011927500000000 ] - [ -0.0019693700000000, -0.0059086600000000, 0.0017679000000000 ] - [ 0.0005416100000000, 0.0019007200000000, -0.0007326900000000 ] - [ -0.0000837300000000, 0.0005324700000000, 0.0000103500000000 ] - [ -0.0000648000000000, -0.0007290600000000, 0.0009685900000000 ] - [ 0.0000083400000000, 0.0001459900000000, 0.0007694000000000 ] - [ -0.0001476500000000, 0.0001423600000000, 0.0003640700000000 ] - [ -0.0002971700000000, 0.0004523300000000, 0.0000284900000000 ] - [ 0.0003246800000000, -0.0007158900000000, 0.0004539700000000 ] - [ 0.0001320300000000, 0.0007535800000000, 0.0001167400000000 ] - [ -0.0002239600000000, -0.0013881800000000, 0.0020111600000000 ] - [ -0.0000230200000000, 0.0140987500000000, -0.0005654600000000 ] - [ -0.0004070800000000, 0.0117172800000000, -0.0024097300000000 ] - [ 0.0001166600000000, -0.0003701200000000, -0.0007201100000000 ] - [ -0.0000162700000000, 0.0013639700000000, 0.0001420400000000 ] - [ -0.0056071600000000, 0.0063262300000000, 0.0056450900000000 ] - [ -0.0000310500000000, 0.0004500700000000, -0.0009462400000000 ] - [ -0.0114207400000000, 0.0022761100000000, 0.0049413900000000 ] - [ 0.0007058200000000, 0.0014871700000000, -0.0002708700000000 ] - [ 0.0000480200000000, -0.0002243200000000, -0.0002503900000000 ] - [ -0.0006407400000000, 0.0009834100000000, 0.0006434200000000 ] - [ 0.0000205300000000, 0.0006100500000000, -0.0000163300000000 ] - [ -0.0000068600000000, -0.0009402800000000, -0.0003733500000000 ] - [ -0.0002259300000000, -0.0000859900000000, 0.0001556400000000 ] - [ -0.0001324600000000, -0.0000887300000000, 0.0001428300000000 ] - [ -0.0004879700000000, -0.0013263900000000, -0.0000816000000000 ] - [ 0.0002275200000000, 0.0008652000000000, 0.0002378100000000 ] - [ 0.0032179300000000, -0.0075839000000000, -0.0005377600000000 ] - [ -0.0006820700000000, 0.0016858100000000, -0.0001768400000000 ] - [ 0.0029888500000000, -0.0011664700000000, -0.0011844700000000 ] - [ -0.0001286600000000, 0.0015067900000000, -0.0000328800000000 ] - [ -0.0000727500000000, 0.0001795000000000, -0.0001961400000000 ] - [ 0.0000859400000000, 0.0001571100000000, 0.0004320700000000 ] - [ -0.0000385500000000, 0.0002549700000000, 0.0001387800000000 ] - [ -0.0004628600000000, -0.0001798100000000, 0.0005410700000000 ] - [ 0.0003027100000000, 0.0002177300000000, 0.0006283700000000 ] - [ -0.0001152900000000, -0.0000767000000000, -0.0000609500000000 ] - [ -0.0002039900000000, 0.0004390200000000, 0.0001374800000000 ] - [ 0.0003111400000000, -0.0005402200000000, 0.0003540900000000 ] - [ 0.0001142200000000, -0.0018595400000000, 0.0000542100000000 ] - [ -0.0000054800000000, 0.0012308700000000, -0.0006476400000000 ] - [ -0.0004722200000000, 0.0004024200000000, 0.0005932400000000 ] - [ 0.0004664300000000, 0.0000694300000000, -0.0012103000000000 ] - [ 0.0002320700000000, 0.0002432000000000, -0.0009185800000000 ] - [ 0.0001328600000000, 0.0002326100000000, 0.0016837700000000 ] - [ 0.0013475000000000, -0.0022123300000000, 0.0001153900000000 ] - [ -0.0003799700000000, 0.0010764100000000, -0.0000352900000000 ] - [ -0.0004666400000000, 0.0004373900000000, 0.0001660100000000 ] - [ -0.0003106000000000, -0.0003759200000000, -0.0000770500000000 ] - [ -0.0001531400000000, 0.0005231500000000, 0.0003043200000000 ] - [ -0.0002106500000000, -0.0003540200000000, -0.0000023200000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0021906300000000, 0.0039918200000000, -0.0003854300000000 ] - [ 0.0033878500000000, -0.0026150100000000, -0.0028415200000000 ] - [ -0.0009422900000000, -0.0013673600000000, 0.0021381500000000 ] - [ 0.0000747900000000, 0.0009991900000000, -0.0000819300000000 ] - [ 0.0021764400000000, 0.0031974100000000, -0.0014259800000000 ] - [ -0.0001773600000000, -0.0039973900000000, -0.0004980800000000 ] - [ -0.0000777500000000, -0.0011096400000000, 0.0004462500000000 ] - [ -0.0001500800000000, 0.0010158800000000, 0.0005960400000000 ] - [ -0.0002922100000000, 0.0003334800000000, -0.0001460800000000 ] - [ -0.0000033600000000, -0.0002695400000000, 0.0003513900000000 ] - [ 0.0004144300000000, -0.0041741200000000, 0.0004194400000000 ] - [ 0.0003774600000000, 0.0012567200000000, 0.0008449500000000 ] - [ 0.0008884700000000, -0.0007166500000000, 0.0000895500000000 ] - [ 0.0000739300000000, 0.0006063700000000, -0.0005195400000000 ] - [ 0.0003060300000000, 0.0012890400000000, 0.0009471300000000 ] - [ -0.0001982000000000, -0.0009148100000000, -0.0000915500000000 ] - [ -0.0000181100000000, 0.0017787400000000, -0.0000700500000000 ] - [ 0.0004265900000000, -0.0009054500000000, 0.0036081500000000 ] - [ -0.0002106000000000, 0.0015233400000000, 0.0009570000000000 ] - [ 0.0002826500000000, -0.0014797300000000, -0.0003534100000000 ] - [ 0.0001188400000000, -0.0041909300000000, -0.0015803500000000 ] - [ -0.0002982700000000, 0.0040383900000000, 0.0003128800000000 ] - [ -0.0097633400000000, -0.0462603700000000, -0.0373591800000000 ] - [ -0.0003445600000000, 0.0082870400000000, -0.0043627800000000 ] - [ -0.0028471900000000, 0.0735326200000000, 0.0503486000000000 ] - [ 0.0000336000000000, -0.0027407600000000, -0.0004256000000000 ] - [ 0.0011310600000000, 0.0003208200000000, 0.0006345000000000 ] - [ -0.0007931500000000, -0.0009428600000000, -0.0002703000000000 ] - [ -0.0051183400000000, -0.0033967800000000, 0.0000121300000000 ] - [ 0.0003560700000000, -0.0008842900000000, 0.0010396600000000 ] - [ 0.0018750400000000, 0.0059220700000000, -0.0016352400000000 ] - [ -0.0006382300000000, -0.0019134600000000, 0.0008321100000000 ] - [ -0.0001552100000000, -0.0004704000000000, 0.0001007600000000 ] - [ -0.0001746700000000, 0.0007886500000000, -0.0008555300000000 ] - [ -0.0002477200000000, -0.0002061300000000, -0.0006590200000000 ] - [ -0.0000911800000000, -0.0002078800000000, -0.0002545200000000 ] - [ 0.0001769800000000, -0.0005478500000000, -0.0001771400000000 ] - [ -0.0004452400000000, 0.0006142300000000, -0.0006117800000000 ] - [ -0.0000288600000000, -0.0007360800000000, -0.0000077200000000 ] - [ 0.0003366100000000, 0.0013830800000000, -0.0019472100000000 ] - [ 0.0002665800000000, -0.0143486100000000, 0.0006885000000000 ] - [ 0.0006397000000000, -0.0114204700000000, 0.0025117400000000 ] - [ 0.0001228700000000, 0.0004373200000000, 0.0006136700000000 ] - [ 0.0002541600000000, -0.0013043700000000, -0.0002550700000000 ] - [ 0.0055417100000000, -0.0063608000000000, -0.0055500900000000 ] - [ -0.0000676700000000, -0.0004393300000000, 0.0010422200000000 ] - [ 0.0119388100000000, -0.0022386900000000, -0.0047381300000000 ] - [ -0.0002713800000000, -0.0014864800000000, 0.0005051900000000 ] - [ -0.0001528100000000, 0.0002461300000000, 0.0001393300000000 ] - [ 0.0005372200000000, -0.0009670300000000, -0.0007466700000000 ] - [ 0.0000822300000000, -0.0005952600000000, -0.0000914000000000 ] - [ 0.0001094100000000, 0.0009529800000000, 0.0002657900000000 ] - [ -0.0000127200000000, 0.0000262000000000, -0.0002743100000000 ] - [ -0.0001061600000000, 0.0000253500000000, -0.0002595500000000 ] - [ 0.0003811800000000, 0.0013048500000000, -0.0000231400000000 ] - [ -0.0003302500000000, -0.0008807700000000, -0.0003380000000000 ] - [ -0.0030476300000000, 0.0077200100000000, 0.0004765500000000 ] - [ 0.0007948200000000, -0.0015870600000000, 0.0000265800000000 ] - [ -0.0025553200000000, 0.0011752800000000, 0.0009506700000000 ] - [ 0.0005506200000000, -0.0015110700000000, -0.0001997700000000 ] - [ -0.0000461200000000, -0.0000801100000000, 0.0000438800000000 ] - [ -0.0002091600000000, -0.0000669000000000, -0.0005802000000000 ] - [ -0.0003857900000000, -0.0002544500000000, 0.0000962800000000 ] - [ 0.0000405100000000, 0.0001745200000000, -0.0003078500000000 ] - [ -0.0004239200000000, -0.0001215200000000, -0.0004815100000000 ] - [ -0.0000056900000000, 0.0001694600000000, 0.0002078400000000 ] - [ 0.0000814400000000, -0.0005342700000000, 0.0000093100000000 ] - [ -0.0004278600000000, 0.0004408300000000, -0.0002031900000000 ] - [ 0.0001238000000000, 0.0017890900000000, -0.0001623500000000 ] - [ 0.0002444500000000, -0.0012931200000000, 0.0005340300000000 ] - [ 0.0005763100000000, -0.0004187400000000, -0.0006992000000000 ] - [ -0.0003630700000000, -0.0000885500000000, 0.0011022200000000 ] - [ -0.0001286300000000, -0.0002532300000000, 0.0010270500000000 ] - [ -0.0000293900000000, -0.0002586600000000, -0.0015677500000000 ] - [ -0.0012701500000000, 0.0023118700000000, 0.0000286300000000 ] - [ 0.0005020000000000, -0.0009805200000000, 0.0001873400000000 ] - [ 0.0000421900000000, -0.0004373300000000, -0.0004045000000000 ] - [ -0.0001135100000000, 0.0003732200000000, -0.0001613400000000 ] - [ -0.0000854000000000, -0.0004632700000000, -0.0004182600000000 ] - [ -0.0000276900000000, 0.0004120800000000, -0.0001132700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0013772500000000, -0.0020786600000000, 0.0015546800000000 ] - [ -0.0009085800000000, 0.0008125400000000, 0.0058856600000000 ] - [ 0.0008964900000000, 0.0004419200000000, -0.0037695500000000 ] - [ -0.0002942700000000, -0.0004048800000000, -0.0008915800000000 ] - [ -0.0004036000000000, -0.0003925900000000, 0.0021082700000000 ] - [ 0.0033558000000000, -0.0017666200000000, 0.0042585800000000 ] - [ 0.0008886700000000, 0.0010904400000000, -0.0022334300000000 ] - [ 0.0003771600000000, -0.0007436300000000, -0.0009377500000000 ] - [ -0.0002089700000000, 0.0001125700000000, -0.0003732700000000 ] - [ -0.0006598800000000, -0.0003258300000000, -0.0007905000000000 ] - [ -0.0009412300000000, 0.0024128700000000, 0.0003886000000000 ] - [ -0.0000133100000000, -0.0007852600000000, 0.0002445600000000 ] - [ -0.0011416400000000, -0.0000653100000000, -0.0002401800000000 ] - [ 0.0001337600000000, -0.0001324800000000, 0.0000584600000000 ] - [ -0.0006164200000000, -0.0011448900000000, -0.0008388900000000 ] - [ -0.0006460300000000, 0.0014018800000000, -0.0013381100000000 ] - [ -0.0000142000000000, 0.0005241700000000, -0.0020940200000000 ] - [ -0.0008161400000000, -0.0034886400000000, -0.0076609800000000 ] - [ 0.0001567200000000, -0.0010552800000000, -0.0015217400000000 ] - [ -0.0000096000000000, 0.0011238100000000, -0.0019065300000000 ] - [ -0.0006371500000000, 0.0028482800000000, 0.0032707900000000 ] - [ 0.0003986400000000, -0.0017974900000000, 0.0010059200000000 ] - [ 0.0106755800000000, 0.0358009900000000, 0.0592813600000000 ] - [ -0.0001096400000000, -0.0016749900000000, 0.0028008900000000 ] - [ -0.0097650700000000, -0.0481092800000000, -0.0846575700000000 ] - [ 0.0001967200000000, 0.0004505100000000, -0.0003031000000000 ] - [ 0.0002206700000000, -0.0008233800000000, -0.0006893300000000 ] - [ 0.0005417400000000, 0.0005183600000000, -0.0003533400000000 ] - [ 0.0065747400000000, 0.0042763700000000, -0.0011376700000000 ] - [ 0.0001605300000000, -0.0002908000000000, -0.0009114500000000 ] - [ -0.0026609500000000, -0.0014457800000000, 0.0079525000000000 ] - [ 0.0001460700000000, 0.0008809500000000, -0.0002235800000000 ] - [ -0.0001004500000000, 0.0000748900000000, 0.0005542600000000 ] - [ -0.0000100600000000, -0.0008807100000000, 0.0022888800000000 ] - [ 0.0000479100000000, 0.0002776400000000, 0.0013356400000000 ] - [ -0.0002492300000000, 0.0006876400000000, 0.0013414300000000 ] - [ -0.0000217200000000, 0.0000096800000000, 0.0001086400000000 ] - [ 0.0005811600000000, -0.0000814500000000, 0.0018135700000000 ] - [ 0.0000624500000000, 0.0001992100000000, 0.0000736800000000 ] - [ -0.0024626400000000, 0.0018477600000000, 0.0094056000000000 ] - [ -0.0003257400000000, 0.0006879000000000, -0.0068098800000000 ] - [ 0.0002162900000000, 0.0024630900000000, -0.0026764800000000 ] - [ 0.0000471000000000, -0.0006356100000000, -0.0015091100000000 ] - [ -0.0007865000000000, 0.0002249000000000, -0.0008492600000000 ] - [ -0.0057471300000000, 0.0057825200000000, 0.0063332000000000 ] - [ 0.0000598200000000, -0.0008038500000000, -0.0001607000000000 ] - [ -0.0098560800000000, 0.0047293600000000, -0.0002988400000000 ] - [ 0.0003228700000000, 0.0002467600000000, -0.0002602000000000 ] - [ -0.0000333800000000, -0.0003954600000000, 0.0000957500000000 ] - [ -0.0004730500000000, 0.0007365800000000, 0.0001307200000000 ] - [ -0.0000064400000000, 0.0002549100000000, 0.0000367100000000 ] - [ -0.0003525500000000, -0.0006015600000000, 0.0004033400000000 ] - [ -0.0003223200000000, -0.0002324900000000, 0.0005480200000000 ] - [ -0.0001491100000000, -0.0002452400000000, 0.0005479300000000 ] - [ -0.0002661500000000, -0.0005755300000000, 0.0000989300000000 ] - [ -0.0000174400000000, 0.0002592000000000, -0.0000070100000000 ] - [ 0.0127838000000000, -0.0013782500000000, 0.0068042900000000 ] - [ -0.0001182600000000, 0.0007124300000000, -0.0003376900000000 ] - [ -0.0013414600000000, -0.0013198800000000, -0.0012986600000000 ] - [ 0.0000109200000000, 0.0009143200000000, -0.0003448100000000 ] - [ -0.0000242300000000, -0.0003817300000000, 0.0007133100000000 ] - [ 0.0005292800000000, 0.0007458200000000, 0.0004050900000000 ] - [ -0.0003410600000000, -0.0000402200000000, 0.0004693700000000 ] - [ -0.0011241900000000, 0.0003580100000000, 0.0011736000000000 ] - [ 0.0003133800000000, 0.0002664200000000, 0.0008829600000000 ] - [ -0.0001320600000000, -0.0001656000000000, 0.0003928000000000 ] - [ -0.0001283400000000, 0.0002535500000000, 0.0003236400000000 ] - [ 0.0004709200000000, -0.0004456600000000, 0.0011234500000000 ] - [ -0.0000692400000000, -0.0001354100000000, -0.0015812100000000 ] - [ -0.0000276900000000, 0.0005590300000000, -0.0006336700000000 ] - [ -0.0004034400000000, 0.0004970600000000, 0.0004694100000000 ] - [ -0.0000112700000000, -0.0001414000000000, 0.0000325000000000 ] - [ -0.0000278700000000, -0.0013021500000000, 0.0006607600000000 ] - [ -0.0001289800000000, 0.0010121800000000, 0.0009535200000000 ] - [ 0.0044989500000000, -0.0011366400000000, -0.0004908200000000 ] - [ -0.0001222700000000, 0.0004160600000000, -0.0001956900000000 ] - [ -0.0004005000000000, 0.0003413800000000, 0.0003437700000000 ] - [ -0.0002156000000000, -0.0003074900000000, 0.0005140000000000 ] - [ -0.0001861600000000, 0.0003906600000000, 0.0004241400000000 ] - [ -0.0002161300000000, 0.0000875100000000, 0.0007134500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012405200000000, 0.0020824700000000, -0.0016752700000000 ] - [ 0.0011484100000000, -0.0007593400000000, -0.0060355600000000 ] - [ -0.0010466600000000, -0.0004393800000000, 0.0038847900000000 ] - [ 0.0001560200000000, 0.0004053000000000, 0.0009936200000000 ] - [ 0.0005385900000000, 0.0003956800000000, -0.0020023500000000 ] - [ -0.0032413900000000, 0.0017824700000000, -0.0041077200000000 ] - [ -0.0010145100000000, -0.0010858000000000, 0.0021240600000000 ] - [ -0.0005101700000000, 0.0007424800000000, 0.0008308900000000 ] - [ -0.0001196700000000, -0.0001113200000000, 0.0000788900000000 ] - [ 0.0003260200000000, 0.0003235100000000, 0.0004969500000000 ] - [ 0.0013409400000000, -0.0025397500000000, 0.0000947800000000 ] - [ 0.0003414400000000, 0.0007849900000000, 0.0000595800000000 ] - [ 0.0014765600000000, 0.0000621500000000, -0.0000603600000000 ] - [ 0.0001930400000000, 0.0001351400000000, -0.0003598300000000 ] - [ 0.0002902800000000, 0.0011530300000000, 0.0011377800000000 ] - [ 0.0003209800000000, -0.0014108400000000, 0.0016276600000000 ] - [ 0.0000277700000000, -0.0005120300000000, 0.0020886500000000 ] - [ 0.0008239200000000, 0.0034432000000000, 0.0076239000000000 ] - [ -0.0001427600000000, 0.0010659500000000, 0.0015322600000000 ] - [ 0.0000258600000000, -0.0011353700000000, 0.0019041700000000 ] - [ 0.0006165000000000, -0.0028631700000000, -0.0032523700000000 ] - [ -0.0004144000000000, 0.0018093500000000, -0.0009898100000000 ] - [ -0.0111382100000000, -0.0382566700000000, -0.0613373300000000 ] - [ 0.0000917700000000, 0.0017131500000000, -0.0028424800000000 ] - [ 0.0104852800000000, 0.0506012300000000, 0.0867392200000000 ] - [ 0.0000427400000000, -0.0005147800000000, 0.0004161500000000 ] - [ -0.0000971300000000, 0.0007289100000000, 0.0008347800000000 ] - [ -0.0004221000000000, -0.0006167100000000, 0.0004965700000000 ] - [ -0.0065429400000000, -0.0044089500000000, 0.0009964500000000 ] - [ -0.0000343000000000, 0.0001918400000000, 0.0007707300000000 ] - [ 0.0026001200000000, 0.0014407100000000, -0.0079820600000000 ] - [ -0.0002490600000000, -0.0009036600000000, 0.0003340600000000 ] - [ -0.0001384800000000, -0.0000160000000000, -0.0004401100000000 ] - [ -0.0002305600000000, 0.0009415500000000, -0.0021725800000000 ] - [ -0.0002879200000000, -0.0003416300000000, -0.0012267500000000 ] - [ 0.0000083700000000, -0.0007392900000000, -0.0012211300000000 ] - [ -0.0000959200000000, -0.0001085400000000, -0.0002604500000000 ] - [ -0.0006950700000000, -0.0000137600000000, -0.0019573300000000 ] - [ 0.0000382500000000, -0.0001870200000000, 0.0000243500000000 ] - [ 0.0024989400000000, -0.0018127700000000, -0.0091510600000000 ] - [ 0.0005758300000000, -0.0005692300000000, 0.0069694600000000 ] - [ 0.0000253600000000, -0.0024591500000000, 0.0027947300000000 ] - [ 0.0001903900000000, 0.0006972000000000, 0.0013987400000000 ] - [ 0.0010230800000000, -0.0001718400000000, 0.0007314200000000 ] - [ 0.0056979600000000, -0.0057960300000000, -0.0062960700000000 ] - [ -0.0001611300000000, 0.0008190800000000, 0.0002739100000000 ] - [ 0.0103423100000000, -0.0047342900000000, 0.0005989500000000 ] - [ 0.0001006300000000, -0.0002542700000000, 0.0004987600000000 ] - [ -0.0000699100000000, 0.0004140400000000, -0.0002090600000000 ] - [ 0.0003748200000000, -0.0007251900000000, -0.0002460300000000 ] - [ 0.0001054000000000, -0.0002453600000000, -0.0001366100000000 ] - [ 0.0004518300000000, 0.0006191300000000, -0.0005006100000000 ] - [ 0.0000837800000000, 0.0001695200000000, -0.0006664300000000 ] - [ -0.0000892900000000, 0.0001868000000000, -0.0006669600000000 ] - [ 0.0001644500000000, 0.0005634700000000, -0.0002085900000000 ] - [ -0.0000853700000000, -0.0002764400000000, -0.0000988500000000 ] - [ -0.0128666300000000, 0.0014930600000000, -0.0070249200000000 ] - [ 0.0002408300000000, -0.0006231800000000, 0.0001899400000000 ] - [ 0.0017859800000000, 0.0013305800000000, 0.0010534100000000 ] - [ 0.0004173300000000, -0.0009213300000000, 0.0001066900000000 ] - [ -0.0000960700000000, 0.0004725600000000, -0.0008637300000000 ] - [ -0.0006429900000000, -0.0006419700000000, -0.0005572400000000 ] - [ -0.0000843500000000, 0.0000376300000000, -0.0002355600000000 ] - [ 0.0006896300000000, -0.0003519600000000, -0.0009354600000000 ] - [ -0.0004378800000000, -0.0001740300000000, -0.0007374100000000 ] - [ 0.0000114300000000, 0.0002640300000000, -0.0002427800000000 ] - [ 0.0000070600000000, -0.0003510500000000, -0.0001755900000000 ] - [ -0.0005949800000000, 0.0003518500000000, -0.0009764800000000 ] - [ 0.0003057400000000, 0.0000802400000000, 0.0014666200000000 ] - [ 0.0002667700000000, -0.0006228900000000, 0.0005190600000000 ] - [ 0.0005052200000000, -0.0005151000000000, -0.0005716800000000 ] - [ 0.0001080000000000, 0.0001263700000000, -0.0001246100000000 ] - [ 0.0001282600000000, 0.0012788500000000, -0.0005557600000000 ] - [ 0.0002251000000000, -0.0010195700000000, -0.0008565500000000 ] - [ -0.0043723300000000, 0.0012372500000000, 0.0006260700000000 ] - [ 0.0002435100000000, -0.0003226200000000, 0.0003430900000000 ] - [ -0.0000228400000000, -0.0003449800000000, -0.0005815300000000 ] - [ -0.0002028900000000, 0.0003111800000000, -0.0007495200000000 ] - [ -0.0000526700000000, -0.0003331400000000, -0.0005409900000000 ] - [ -0.0000213800000000, -0.0000255500000000, -0.0008275600000000 ]- atom: 27 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0041412600000000, -0.0019931900000000, -0.0044145700000000 ] - [ 0.0020364500000000, -0.0004079700000000, 0.0005551000000000 ] - [ 0.0006661600000000, 0.0008854300000000, 0.0006513500000000 ] - [ 0.0001886900000000, -0.0006351800000000, 0.0001807100000000 ] - [ -0.0045565300000000, 0.0023632000000000, 0.0006478600000000 ] - [ -0.0023287000000000, -0.0021444400000000, 0.0003894500000000 ] - [ -0.0021082000000000, 0.0000101400000000, -0.0027351500000000 ] - [ -0.0004476600000000, -0.0003924800000000, -0.0002704000000000 ] - [ 0.0039411200000000, -0.0012213900000000, 0.0020473400000000 ] - [ 0.0006656500000000, -0.0005885600000000, -0.0006379100000000 ] - [ 0.0009692300000000, 0.0016541100000000, 0.0003830300000000 ] - [ -0.0000109500000000, -0.0007506600000000, 0.0001564100000000 ] - [ -0.0002728000000000, -0.0000305800000000, 0.0013727000000000 ] - [ 0.0001850700000000, -0.0001616800000000, -0.0000354100000000 ] - [ -0.0005224500000000, 0.0000086100000000, 0.0001955200000000 ] - [ -0.0004143500000000, -0.0000254700000000, 0.0001482200000000 ] - [ -0.0050043600000000, -0.0023560100000000, 0.0023091900000000 ] - [ -0.0012916600000000, 0.0003263000000000, -0.0000402700000000 ] - [ 0.0011042800000000, 0.0009801900000000, -0.0002701600000000 ] - [ 0.0004564800000000, -0.0008402500000000, 0.0000179100000000 ] - [ 0.0620941600000000, 0.0384597700000000, -0.0087063200000000 ] - [ 0.0022885900000000, -0.0016042300000000, -0.0000511900000000 ] - [ -0.0050200900000000, 0.0036006800000000, -0.0033730600000000 ] - [ -0.0010905700000000, -0.0015158500000000, -0.0002809000000000 ] - [ 0.0008935600000000, -0.0010967500000000, 0.0002144100000000 ] - [ 0.0009977800000000, 0.0008225500000000, 0.0005366700000000 ] - [ -0.0950805000000000, -0.0392509700000000, 0.0122266600000000 ] - [ -0.0001400100000000, 0.0005225800000000, 0.0001023900000000 ] - [ 0.0019067800000000, 0.0001617900000000, -0.0000270700000000 ] - [ 0.0004663600000000, 0.0003179600000000, -0.0002017600000000 ] - [ -0.0000491200000000, -0.0007205700000000, 0.0005418300000000 ] - [ 0.0003295600000000, 0.0004566700000000, 0.0001199600000000 ] - [ 0.0001336300000000, 0.0003920100000000, -0.0003173100000000 ] - [ 0.0002415700000000, -0.0000239900000000, 0.0001300600000000 ] - [ 0.0006178900000000, -0.0003994500000000, -0.0004758700000000 ] - [ 0.0000011700000000, 0.0001143300000000, 0.0001253600000000 ] - [ 0.0001343500000000, 0.0007012000000000, -0.0006903400000000 ] - [ 0.0001322200000000, -0.0009765000000000, -0.0003851500000000 ] - [ 0.0007986900000000, 0.0004204900000000, 0.0003682600000000 ] - [ 0.0010352500000000, -0.0001793700000000, 0.0001515100000000 ] - [ 0.0059904100000000, -0.0012762500000000, 0.0044607300000000 ] - [ 0.0003356200000000, 0.0004727100000000, -0.0001253700000000 ] - [ 0.0070302200000000, -0.0031242900000000, -0.0129756100000000 ] - [ -0.0000569400000000, 0.0007730500000000, 0.0001251300000000 ] - [ 0.0003040700000000, -0.0001586100000000, 0.0005060800000000 ] - [ -0.0001107300000000, 0.0002695000000000, 0.0000672000000000 ] - [ 0.0002526600000000, -0.0023420200000000, 0.0030994700000000 ] - [ 0.0003216300000000, 0.0007050400000000, 0.0001606200000000 ] - [ 0.0176341600000000, -0.0019713400000000, 0.0110709400000000 ] - [ -0.0002015100000000, 0.0006936700000000, -0.0001909200000000 ] - [ -0.0005669200000000, 0.0001236200000000, 0.0005686600000000 ] - [ -0.0003556000000000, 0.0000276600000000, -0.0005539400000000 ] - [ -0.0007347500000000, -0.0004159000000000, 0.0005770800000000 ] - [ -0.0002306900000000, 0.0002079500000000, -0.0000215000000000 ] - [ 0.0015891500000000, 0.0040931400000000, 0.0054265300000000 ] - [ -0.0004124900000000, -0.0007075200000000, -0.0001373700000000 ] - [ 0.0015211000000000, -0.0004632900000000, -0.0003846900000000 ] - [ 0.0004651900000000, -0.0000777300000000, -0.0001634100000000 ] - [ 0.0076862700000000, -0.0012585800000000, -0.0014238100000000 ] - [ 0.0001206900000000, 0.0000997300000000, -0.0001380300000000 ] - [ 0.0028533500000000, 0.0014304700000000, -0.0055125100000000 ] - [ -0.0000358500000000, 0.0001937700000000, -0.0000491400000000 ] - [ 0.0010995200000000, -0.0003481900000000, 0.0001627800000000 ] - [ 0.0003883500000000, 0.0003026700000000, 0.0002319000000000 ] - [ -0.0001865100000000, -0.0003108400000000, 0.0000628800000000 ] - [ 0.0000409200000000, 0.0002153100000000, 0.0000665000000000 ] - [ -0.0000944000000000, -0.0000565000000000, 0.0000709100000000 ] - [ -0.0000935500000000, 0.0001612900000000, 0.0001067300000000 ] - [ -0.0009653700000000, 0.0051654100000000, -0.0066624100000000 ] - [ -0.0005866100000000, -0.0003268500000000, -0.0001535900000000 ] - [ -0.0006155900000000, -0.0003922900000000, -0.0002028300000000 ] - [ -0.0001205100000000, 0.0002546900000000, -0.0000978000000000 ] - [ 0.0023173000000000, -0.0002023600000000, -0.0001559000000000 ] - [ 0.0003086300000000, 0.0001335500000000, 0.0002600600000000 ] - [ -0.0085477100000000, 0.0005661900000000, 0.0010280200000000 ] - [ -0.0021960400000000, 0.0024153600000000, 0.0002651300000000 ] - [ -0.0008174100000000, 0.0000388000000000, -0.0003596400000000 ] - [ -0.0005835000000000, 0.0000118300000000, -0.0001753700000000 ] - [ -0.0003555400000000, 0.0000165900000000, -0.0000231200000000 ] - [ -0.0004790400000000, 0.0001780800000000, 0.0005305200000000 ]- atom: 27 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0040503200000000, 0.0019722900000000, 0.0042616200000000 ] - [ -0.0018920800000000, 0.0004037500000000, -0.0006707600000000 ] - [ -0.0008077900000000, -0.0008811200000000, -0.0005386400000000 ] - [ -0.0003284300000000, 0.0006312100000000, -0.0000718600000000 ] - [ 0.0047092700000000, -0.0023395100000000, -0.0005345100000000 ] - [ 0.0024551800000000, 0.0021245600000000, -0.0002785000000000 ] - [ 0.0019718800000000, -0.0000103300000000, 0.0026065700000000 ] - [ 0.0003140700000000, 0.0003894100000000, 0.0001612500000000 ] - [ -0.0042797500000000, 0.0011791400000000, -0.0022863400000000 ] - [ -0.0009878300000000, 0.0005883400000000, 0.0003435500000000 ] - [ -0.0009198000000000, -0.0014695600000000, 0.0000025800000000 ] - [ 0.0003311800000000, 0.0007491600000000, 0.0001406600000000 ] - [ 0.0005996100000000, 0.0000342800000000, -0.0016629800000000 ] - [ 0.0001429000000000, 0.0001596000000000, -0.0002631800000000 ] - [ 0.0001935000000000, -0.0000066700000000, 0.0001014500000000 ] - [ 0.0000859100000000, 0.0000236400000000, 0.0001479900000000 ] - [ 0.0049985500000000, 0.0023696400000000, -0.0023387400000000 ] - [ 0.0012919000000000, -0.0003347000000000, 0.0000240700000000 ] - [ -0.0010841300000000, -0.0009742500000000, 0.0002861000000000 ] - [ -0.0004408000000000, 0.0008317800000000, -0.0000033700000000 ] - [ -0.0596878400000000, -0.0360121400000000, 0.0081344700000000 ] - [ -0.0022694900000000, 0.0015608900000000, 0.0000546300000000 ] - [ 0.0049806200000000, -0.0036156200000000, 0.0033961700000000 ] - [ 0.0010670900000000, 0.0015099400000000, 0.0002727100000000 ] - [ -0.0006513100000000, 0.0010425200000000, -0.0001029600000000 ] - [ -0.0007557700000000, -0.0008860200000000, -0.0004262100000000 ] - [ 0.0928146500000000, 0.0366639900000000, -0.0116222300000000 ] - [ 0.0002608100000000, -0.0006124100000000, 0.0000473000000000 ] - [ -0.0017892600000000, -0.0002591300000000, -0.0001287800000000 ] - [ -0.0003415400000000, -0.0004079800000000, 0.0000531300000000 ] - [ -0.0000478500000000, 0.0007040200000000, -0.0004372300000000 ] - [ -0.0004251000000000, -0.0004668100000000, -0.0000134800000000 ] - [ -0.0003723300000000, -0.0003321600000000, 0.0004316400000000 ] - [ -0.0004792200000000, 0.0000849200000000, -0.0000144600000000 ] - [ -0.0008554200000000, 0.0003377900000000, 0.0005888900000000 ] - [ -0.0002405800000000, -0.0001708600000000, -0.0000105200000000 ] - [ -0.0002457800000000, -0.0007990800000000, 0.0005379200000000 ] - [ -0.0002470300000000, 0.0008781600000000, 0.0002349500000000 ] - [ -0.0006971900000000, -0.0004081700000000, -0.0002630100000000 ] - [ -0.0009303500000000, 0.0002030400000000, -0.0000418000000000 ] - [ -0.0058302000000000, 0.0013419600000000, -0.0044103900000000 ] - [ -0.0000950300000000, -0.0004089200000000, 0.0002414900000000 ] - [ -0.0067294600000000, 0.0031411200000000, 0.0126749100000000 ] - [ 0.0002923300000000, -0.0007028500000000, -0.0002339300000000 ] - [ -0.0003985400000000, 0.0001692100000000, -0.0004060700000000 ] - [ 0.0000093800000000, -0.0002506900000000, 0.0000363100000000 ] - [ 0.0002118300000000, 0.0023320500000000, -0.0028507500000000 ] - [ 0.0001083000000000, -0.0006983200000000, 0.0000772200000000 ] - [ -0.0173790600000000, 0.0019571900000000, -0.0109224900000000 ] - [ 0.0000939400000000, -0.0006679800000000, 0.0000798300000000 ] - [ 0.0006643800000000, -0.0001093200000000, -0.0006698800000000 ] - [ 0.0004534500000000, -0.0000118700000000, 0.0004435000000000 ] - [ 0.0004893600000000, 0.0003531400000000, -0.0007004200000000 ] - [ -0.0000094700000000, -0.0002657400000000, -0.0000974800000000 ] - [ -0.0016793700000000, -0.0040828800000000, -0.0054651200000000 ] - [ 0.0002997500000000, 0.0006980700000000, 0.0000334900000000 ] - [ -0.0013952200000000, 0.0005569600000000, 0.0002340700000000 ] - [ -0.0003462600000000, 0.0001728100000000, 0.0000125600000000 ] - [ -0.0072514000000000, 0.0012495400000000, 0.0011890900000000 ] - [ 0.0002960000000000, -0.0000975800000000, -0.0000963500000000 ] - [ -0.0029527600000000, -0.0013324900000000, 0.0053909300000000 ] - [ -0.0000825900000000, -0.0000947900000000, -0.0001021600000000 ] - [ -0.0015243700000000, 0.0003435500000000, 0.0000747800000000 ] - [ -0.0008131100000000, -0.0002990400000000, 0.0000042600000000 ] - [ 0.0000594900000000, 0.0004019000000000, 0.0000837000000000 ] - [ -0.0001624400000000, -0.0001173500000000, 0.0000804600000000 ] - [ -0.0000308900000000, -0.0000377400000000, 0.0000761800000000 ] - [ -0.0000295500000000, -0.0002553400000000, 0.0000403700000000 ] - [ 0.0011833700000000, -0.0051778000000000, 0.0064558500000000 ] - [ 0.0008163700000000, 0.0002718100000000, 0.0000411900000000 ] - [ 0.0007134800000000, 0.0003720300000000, 0.0000986400000000 ] - [ 0.0002200100000000, -0.0002678800000000, -0.0000066700000000 ] - [ -0.0022151200000000, 0.0001770700000000, 0.0002755000000000 ] - [ -0.0002059800000000, -0.0001478500000000, -0.0001521000000000 ] - [ 0.0086149100000000, -0.0005722600000000, -0.0008551700000000 ] - [ 0.0023132100000000, -0.0022717500000000, -0.0001129100000000 ] - [ 0.0003921500000000, -0.0000395500000000, 0.0001216000000000 ] - [ 0.0001582300000000, -0.0000106300000000, -0.0000628700000000 ] - [ 0.0001141900000000, 0.0000450100000000, -0.0000956100000000 ] - [ 0.0002365800000000, -0.0001183600000000, -0.0006436500000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000818700000000, 0.0014751800000000, -0.0041411300000000 ] - [ 0.0012332800000000, -0.0029557700000000, 0.0022141900000000 ] - [ 0.0000380900000000, 0.0013000500000000, 0.0001516600000000 ] - [ -0.0000897500000000, -0.0011564800000000, 0.0000664600000000 ] - [ -0.0001306400000000, 0.0023476300000000, -0.0001200300000000 ] - [ -0.0012345200000000, -0.0028923800000000, 0.0003444800000000 ] - [ -0.0007906800000000, 0.0013140300000000, -0.0015221400000000 ] - [ 0.0001200200000000, -0.0010497100000000, 0.0001835100000000 ] - [ 0.0009087800000000, 0.0013389800000000, 0.0016775700000000 ] - [ -0.0000976600000000, -0.0016458300000000, -0.0014515400000000 ] - [ -0.0017272200000000, 0.0052035600000000, 0.0007654400000000 ] - [ -0.0004784200000000, -0.0012413900000000, 0.0003655900000000 ] - [ 0.0001080100000000, 0.0006399900000000, 0.0007300300000000 ] - [ 0.0002948600000000, -0.0004768100000000, -0.0002912600000000 ] - [ -0.0003064000000000, 0.0002348100000000, 0.0002030900000000 ] - [ -0.0002265300000000, -0.0002459700000000, 0.0002079800000000 ] - [ -0.0029599400000000, 0.0005324800000000, 0.0014329100000000 ] - [ 0.0003173200000000, -0.0016423600000000, -0.0010326100000000 ] - [ 0.0010267800000000, 0.0011020400000000, -0.0002043800000000 ] - [ -0.0000451600000000, -0.0012296500000000, -0.0000111300000000 ] - [ 0.0345709700000000, 0.0519525900000000, -0.0058439700000000 ] - [ 0.0038115500000000, -0.0073378800000000, -0.0006657300000000 ] - [ -0.0003000500000000, 0.0034555400000000, 0.0010182900000000 ] - [ -0.0011515700000000, -0.0027334000000000, -0.0004107300000000 ] - [ -0.0002307400000000, -0.0003993400000000, -0.0007193000000000 ] - [ 0.0010933200000000, 0.0008620900000000, 0.0006235700000000 ] - [ -0.0387264900000000, -0.0723742400000000, 0.0109370000000000 ] - [ 0.0006284300000000, 0.0025072700000000, 0.0000429700000000 ] - [ 0.0002710800000000, -0.0006945000000000, -0.0003308700000000 ] - [ 0.0004247400000000, 0.0005893300000000, -0.0001561800000000 ] - [ -0.0002205000000000, -0.0001733400000000, -0.0002613700000000 ] - [ 0.0006822300000000, 0.0007668900000000, 0.0003416500000000 ] - [ 0.0000513400000000, 0.0001992400000000, -0.0001633300000000 ] - [ -0.0001082600000000, -0.0000959900000000, 0.0002732500000000 ] - [ 0.0001906800000000, -0.0005214400000000, -0.0003437400000000 ] - [ -0.0000979700000000, 0.0004551300000000, 0.0003593900000000 ] - [ 0.0008639400000000, 0.0002540900000000, -0.0010529700000000 ] - [ -0.0008100400000000, 0.0002466700000000, 0.0008855200000000 ] - [ 0.0004614700000000, 0.0001127600000000, 0.0000009900000000 ] - [ 0.0002368600000000, 0.0003030900000000, 0.0006302500000000 ] - [ 0.0018807800000000, -0.0022316400000000, 0.0012547400000000 ] - [ 0.0002053300000000, 0.0010557700000000, -0.0003112100000000 ] - [ -0.0025378700000000, -0.0076252200000000, -0.0014656400000000 ] - [ 0.0000799700000000, 0.0016620400000000, 0.0006081100000000 ] - [ 0.0004778800000000, -0.0011600700000000, -0.0001604800000000 ] - [ -0.0002403900000000, 0.0007174700000000, 0.0001639600000000 ] - [ -0.0020601200000000, -0.0009618000000000, -0.0028259700000000 ] - [ 0.0006592300000000, 0.0013436800000000, 0.0003859100000000 ] - [ -0.0011534200000000, -0.0077646000000000, 0.0020657600000000 ] - [ -0.0003595000000000, 0.0015163000000000, -0.0005667700000000 ] - [ -0.0005846200000000, 0.0002441900000000, 0.0009360200000000 ] - [ 0.0000095500000000, 0.0000532900000000, -0.0006579100000000 ] - [ -0.0004190000000000, -0.0006942100000000, -0.0000283800000000 ] - [ -0.0001427800000000, 0.0004675500000000, -0.0001162900000000 ] - [ 0.0018321900000000, 0.0026367100000000, 0.0038516100000000 ] - [ -0.0011141400000000, 0.0007736100000000, -0.0002463800000000 ] - [ 0.0005747700000000, -0.0000453500000000, -0.0005790500000000 ] - [ 0.0001838100000000, 0.0000650100000000, -0.0000130900000000 ] - [ 0.0088985900000000, -0.0024236100000000, -0.0016534500000000 ] - [ -0.0005440000000000, 0.0005109900000000, 0.0000001500000000 ] - [ 0.0013352800000000, -0.0011455600000000, -0.0020140800000000 ] - [ 0.0000824500000000, 0.0007356100000000, 0.0000071600000000 ] - [ 0.0001354600000000, -0.0002847000000000, 0.0000650100000000 ] - [ -0.0001086700000000, 0.0003229000000000, 0.0003382700000000 ] - [ -0.0004167900000000, -0.0003989500000000, 0.0000419800000000 ] - [ 0.0001061400000000, 0.0003864100000000, 0.0000733300000000 ] - [ -0.0002684700000000, 0.0000071800000000, 0.0000937700000000 ] - [ -0.0000507700000000, 0.0000050200000000, 0.0000223300000000 ] - [ 0.0000816100000000, 0.0033103000000000, -0.0043968300000000 ] - [ -0.0009280900000000, 0.0008040800000000, 0.0001794700000000 ] - [ -0.0003122400000000, -0.0006961000000000, 0.0002677000000000 ] - [ 0.0000168200000000, 0.0005126000000000, -0.0001464800000000 ] - [ 0.0008596800000000, -0.0008508700000000, 0.0003494100000000 ] - [ 0.0000597800000000, 0.0005576600000000, 0.0000865900000000 ] - [ -0.0005072000000000, 0.0213947600000000, -0.0008741500000000 ] - [ -0.0022744500000000, 0.0085353000000000, 0.0006511400000000 ] - [ -0.0003261100000000, -0.0001666500000000, -0.0001959700000000 ] - [ -0.0003197600000000, 0.0002068200000000, -0.0000769500000000 ] - [ -0.0003477400000000, 0.0001583900000000, -0.0004832900000000 ] - [ -0.0001463200000000, 0.0001387200000000, 0.0006365400000000 ]- atom: 27 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000352300000000, -0.0015711900000000, 0.0039515900000000 ] - [ -0.0010886100000000, 0.0029658600000000, -0.0023043800000000 ] - [ -0.0001749600000000, -0.0012972900000000, -0.0000349900000000 ] - [ -0.0000468500000000, 0.0011548400000000, 0.0000443600000000 ] - [ 0.0002683600000000, -0.0023642600000000, 0.0002271100000000 ] - [ 0.0013645500000000, 0.0028930500000000, -0.0002338700000000 ] - [ 0.0006570800000000, -0.0013057200000000, 0.0014185800000000 ] - [ -0.0002613900000000, 0.0010464200000000, -0.0002983300000000 ] - [ -0.0012029600000000, -0.0014524300000000, -0.0018557200000000 ] - [ -0.0002304200000000, 0.0016465100000000, 0.0011433100000000 ] - [ 0.0018950300000000, -0.0051322900000000, -0.0004166600000000 ] - [ 0.0008145000000000, 0.0012430400000000, -0.0000730800000000 ] - [ 0.0002207600000000, -0.0006365400000000, -0.0010291800000000 ] - [ 0.0000314500000000, 0.0004756800000000, -0.0000021000000000 ] - [ -0.0000206500000000, -0.0002391300000000, 0.0000952900000000 ] - [ -0.0001009100000000, 0.0002468300000000, 0.0000891400000000 ] - [ 0.0029621800000000, -0.0005709000000000, -0.0014433600000000 ] - [ -0.0003067100000000, 0.0016563700000000, 0.0010188200000000 ] - [ -0.0010191600000000, -0.0011185500000000, 0.0002253900000000 ] - [ 0.0000566600000000, 0.0012385400000000, 0.0000258800000000 ] - [ -0.0326979000000000, -0.0507796600000000, 0.0054727900000000 ] - [ -0.0038696800000000, 0.0073617200000000, 0.0006840600000000 ] - [ 0.0002571100000000, -0.0034412900000000, -0.0010467800000000 ] - [ 0.0011486100000000, 0.0027340400000000, 0.0004070600000000 ] - [ 0.0004740600000000, 0.0003308000000000, 0.0008350100000000 ] - [ -0.0008609600000000, -0.0009220800000000, -0.0005109900000000 ] - [ 0.0371820300000000, 0.0709410700000000, -0.0105169000000000 ] - [ -0.0005074300000000, -0.0026075200000000, 0.0001055900000000 ] - [ -0.0001495500000000, 0.0005972100000000, 0.0001833500000000 ] - [ -0.0003014400000000, -0.0006856300000000, 0.0000074000000000 ] - [ 0.0001196400000000, 0.0001482600000000, 0.0003725400000000 ] - [ -0.0007864600000000, -0.0007842800000000, -0.0002404600000000 ] - [ -0.0002906800000000, -0.0001346700000000, 0.0002742800000000 ] - [ -0.0001310200000000, 0.0001510000000000, -0.0001559200000000 ] - [ -0.0004273500000000, 0.0004611100000000, 0.0004542600000000 ] - [ -0.0001414800000000, -0.0005162900000000, -0.0002452400000000 ] - [ -0.0009925000000000, -0.0003443800000000, 0.0009112300000000 ] - [ 0.0006916900000000, -0.0003541300000000, -0.0010352300000000 ] - [ -0.0003596600000000, -0.0000928400000000, 0.0001071100000000 ] - [ -0.0001322200000000, -0.0002924200000000, -0.0005252100000000 ] - [ -0.0016168600000000, 0.0022955400000000, -0.0011185300000000 ] - [ 0.0000320700000000, -0.0009988100000000, 0.0004286600000000 ] - [ 0.0026837600000000, 0.0076815600000000, 0.0014073500000000 ] - [ 0.0001602900000000, -0.0016080500000000, -0.0007272700000000 ] - [ -0.0005809400000000, 0.0011804000000000, 0.0002656100000000 ] - [ 0.0001386200000000, -0.0007042400000000, -0.0000632100000000 ] - [ 0.0024999900000000, 0.0009412700000000, 0.0030769000000000 ] - [ -0.0002383000000000, -0.0013461200000000, -0.0001537200000000 ] - [ 0.0009238100000000, 0.0077678000000000, -0.0021943600000000 ] - [ 0.0002620300000000, -0.0015045300000000, 0.0004661400000000 ] - [ 0.0006893100000000, -0.0002300200000000, -0.0010470000000000 ] - [ 0.0000905000000000, -0.0000435100000000, 0.0005524900000000 ] - [ 0.0001785700000000, 0.0006378400000000, -0.0000971600000000 ] - [ -0.0000953700000000, -0.0005307000000000, 0.0000015900000000 ] - [ -0.0019346300000000, -0.0026512200000000, -0.0039537000000000 ] - [ 0.0010239700000000, -0.0007858800000000, 0.0001521300000000 ] - [ -0.0004464800000000, 0.0001337100000000, 0.0004292800000000 ] - [ -0.0000662300000000, 0.0000339700000000, -0.0001367000000000 ] - [ -0.0083751800000000, 0.0023998300000000, 0.0014027000000000 ] - [ 0.0009800700000000, -0.0005105800000000, -0.0002365100000000 ] - [ -0.0014267300000000, 0.0012669200000000, 0.0018336100000000 ] - [ -0.0002065000000000, -0.0006436000000000, -0.0001533200000000 ] - [ -0.0005588600000000, 0.0002863200000000, 0.0001683700000000 ] - [ -0.0003172000000000, -0.0003265600000000, -0.0001021900000000 ] - [ 0.0002964600000000, 0.0004945000000000, 0.0001051300000000 ] - [ -0.0002270300000000, -0.0002927900000000, 0.0000736200000000 ] - [ 0.0001464100000000, -0.0001007300000000, 0.0000530100000000 ] - [ -0.0000682300000000, -0.0001052300000000, 0.0001247000000000 ] - [ 0.0001541300000000, -0.0033703400000000, 0.0042876600000000 ] - [ 0.0011746600000000, -0.0008624500000000, -0.0003026500000000 ] - [ 0.0004161000000000, 0.0006827200000000, -0.0003728100000000 ] - [ 0.0000854600000000, -0.0005312500000000, 0.0000390500000000 ] - [ -0.0007539900000000, 0.0008371600000000, -0.0002431700000000 ] - [ 0.0000431000000000, -0.0005781300000000, 0.0000238300000000 ] - [ 0.0006293700000000, -0.0207592800000000, 0.0010149300000000 ] - [ 0.0024138500000000, -0.0085819300000000, -0.0005062400000000 ] - [ -0.0001008700000000, 0.0001690600000000, -0.0000437200000000 ] - [ -0.0001047700000000, -0.0002103700000000, -0.0001605300000000 ] - [ 0.0001100100000000, -0.0000964700000000, 0.0003724700000000 ] - [ -0.0000923400000000, -0.0000846900000000, -0.0007521800000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004983800000000, -0.0013045400000000, 0.0031685800000000 ] - [ 0.0003435900000000, 0.0010026900000000, 0.0001524100000000 ] - [ -0.0000514600000000, -0.0006261100000000, -0.0026499000000000 ] - [ -0.0001747600000000, 0.0002163500000000, -0.0010753700000000 ] - [ 0.0003622700000000, -0.0004129500000000, 0.0024769600000000 ] - [ 0.0001362400000000, 0.0003627700000000, 0.0007114600000000 ] - [ -0.0004819500000000, -0.0011289200000000, -0.0009119200000000 ] - [ 0.0000624000000000, 0.0005034800000000, -0.0002313600000000 ] - [ -0.0003264600000000, 0.0010391300000000, 0.0014419800000000 ] - [ -0.0004317600000000, -0.0003729900000000, 0.0000054200000000 ] - [ 0.0009297400000000, -0.0004946800000000, 0.0026865800000000 ] - [ 0.0002106600000000, 0.0002577300000000, 0.0006765600000000 ] - [ 0.0004435800000000, 0.0005530500000000, -0.0010698300000000 ] - [ 0.0002355700000000, -0.0001573000000000, -0.0003541500000000 ] - [ -0.0002647100000000, -0.0000713800000000, -0.0005285200000000 ] - [ -0.0002375300000000, 0.0000804100000000, -0.0002233000000000 ] - [ 0.0039967400000000, 0.0029905900000000, -0.0015095500000000 ] - [ 0.0007822600000000, -0.0008770300000000, -0.0002265200000000 ] - [ 0.0001160700000000, 0.0005044100000000, -0.0039677900000000 ] - [ 0.0000140900000000, -0.0001282300000000, -0.0012713700000000 ] - [ -0.0117353400000000, -0.0089235800000000, 0.0211141300000000 ] - [ -0.0001907400000000, 0.0001779900000000, 0.0022251600000000 ] - [ -0.0033743100000000, 0.0012327500000000, -0.0008383700000000 ] - [ -0.0008168000000000, -0.0008884400000000, 0.0000727200000000 ] - [ 0.0003514600000000, -0.0005866800000000, -0.0006983900000000 ] - [ 0.0005610700000000, 0.0003156500000000, -0.0003654900000000 ] - [ 0.0119797600000000, 0.0109559500000000, -0.0367243000000000 ] - [ 0.0000877400000000, -0.0000814600000000, -0.0001682900000000 ] - [ 0.0000086900000000, 0.0002092300000000, 0.0001988600000000 ] - [ 0.0001880600000000, 0.0000333100000000, -0.0000330400000000 ] - [ 0.0000971800000000, -0.0005926700000000, 0.0010096300000000 ] - [ 0.0006112900000000, 0.0006967400000000, 0.0006621400000000 ] - [ -0.0001771800000000, -0.0005250100000000, 0.0008675800000000 ] - [ -0.0001511000000000, 0.0001655600000000, 0.0003747300000000 ] - [ -0.0005634000000000, 0.0002489700000000, 0.0011084800000000 ] - [ -0.0001083700000000, 0.0000331800000000, 0.0003060300000000 ] - [ -0.0003715000000000, -0.0010115200000000, 0.0003294100000000 ] - [ -0.0006755400000000, 0.0009366500000000, 0.0003273900000000 ] - [ -0.0003363500000000, -0.0004915900000000, -0.0006972300000000 ] - [ -0.0002028900000000, 0.0002879500000000, -0.0002155700000000 ] - [ 0.0019487800000000, -0.0000125900000000, -0.0004915600000000 ] - [ 0.0001832900000000, 0.0001384900000000, -0.0002072500000000 ] - [ -0.0116540000000000, -0.0004694100000000, 0.0068202500000000 ] - [ 0.0000953100000000, -0.0000749200000000, -0.0003202100000000 ] - [ 0.0003419000000000, -0.0000808000000000, 0.0010577300000000 ] - [ -0.0000827000000000, 0.0001147000000000, 0.0003576900000000 ] - [ 0.0045510000000000, -0.0034078700000000, 0.0048122100000000 ] - [ 0.0005025400000000, 0.0007646200000000, -0.0000021200000000 ] - [ 0.0113617400000000, 0.0013618700000000, -0.0008884800000000 ] - [ -0.0001038500000000, -0.0000726500000000, -0.0003167500000000 ] - [ -0.0006522500000000, 0.0000773900000000, 0.0014269800000000 ] - [ -0.0000768800000000, -0.0002812800000000, 0.0005501500000000 ] - [ 0.0003873800000000, -0.0005639300000000, 0.0018307800000000 ] - [ -0.0001027300000000, -0.0001342400000000, 0.0001264200000000 ] - [ -0.0000247100000000, -0.0009690200000000, -0.0032089000000000 ] - [ 0.0001070700000000, -0.0008171100000000, -0.0007712200000000 ] - [ 0.0003684900000000, -0.0004562600000000, 0.0000349600000000 ] - [ 0.0001465800000000, 0.0001102000000000, -0.0000803000000000 ] - [ -0.0007407700000000, 0.0002652400000000, -0.0001374200000000 ] - [ 0.0002910200000000, 0.0000190600000000, -0.0004296000000000 ] - [ -0.0055584400000000, -0.0018886400000000, 0.0058351200000000 ] - [ -0.0000341600000000, 0.0001272100000000, -0.0000608500000000 ] - [ -0.0005968200000000, -0.0001483800000000, 0.0004287000000000 ] - [ -0.0003744800000000, 0.0000793400000000, 0.0001419200000000 ] - [ -0.0000481100000000, 0.0000801900000000, 0.0007268100000000 ] - [ -0.0000529300000000, 0.0000474700000000, 0.0002606300000000 ] - [ -0.0000920700000000, -0.0000994200000000, 0.0004480000000000 ] - [ -0.0000566300000000, -0.0000281500000000, 0.0004484700000000 ] - [ -0.0003171500000000, 0.0000395900000000, -0.0010979100000000 ] - [ -0.0003249300000000, 0.0010840800000000, -0.0008946200000000 ] - [ -0.0003427200000000, 0.0002230100000000, 0.0016540900000000 ] - [ -0.0000420900000000, 0.0001000400000000, 0.0002885800000000 ] - [ -0.0006184600000000, -0.0000380800000000, -0.0004804900000000 ] - [ -0.0000534400000000, 0.0000295200000000, -0.0002421500000000 ] - [ 0.0010034600000000, 0.0009370900000000, -0.0042351200000000 ] - [ 0.0002499500000000, -0.0005220200000000, -0.0016374700000000 ] - [ 0.0000992800000000, -0.0001886800000000, 0.0007864400000000 ] - [ -0.0001170000000000, 0.0000782200000000, 0.0001528700000000 ] - [ 0.0000638600000000, -0.0000911300000000, 0.0007328000000000 ] - [ 0.0000177300000000, 0.0005378000000000, 0.0004248900000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005738100000000, 0.0011240900000000, -0.0035680100000000 ] - [ -0.0002186700000000, -0.0009933100000000, -0.0002793600000000 ] - [ -0.0000842600000000, 0.0006132200000000, 0.0027532500000000 ] - [ 0.0000386200000000, -0.0002070000000000, 0.0011874700000000 ] - [ -0.0002160600000000, 0.0003988500000000, -0.0023722500000000 ] - [ 0.0000130300000000, -0.0003456100000000, -0.0006017000000000 ] - [ 0.0003478000000000, 0.0011226700000000, 0.0008177100000000 ] - [ -0.0001982800000000, -0.0004976200000000, 0.0001269500000000 ] - [ 0.0000460200000000, -0.0011854500000000, -0.0015582000000000 ] - [ 0.0001032100000000, 0.0003771800000000, -0.0002914700000000 ] - [ -0.0006249400000000, 0.0004967300000000, -0.0023806000000000 ] - [ 0.0001149300000000, -0.0002551900000000, -0.0003785100000000 ] - [ -0.0001173400000000, -0.0005591900000000, 0.0007668900000000 ] - [ 0.0000904100000000, 0.0001607700000000, 0.0000556100000000 ] - [ -0.0000603200000000, 0.0000707400000000, 0.0008247800000000 ] - [ -0.0000878100000000, -0.0000800700000000, 0.0005190900000000 ] - [ -0.0039477900000000, -0.0029748100000000, 0.0015061400000000 ] - [ -0.0007644700000000, 0.0008796600000000, 0.0002270500000000 ] - [ -0.0001148200000000, -0.0005020300000000, 0.0039834300000000 ] - [ -0.0000019400000000, 0.0001294600000000, 0.0012820200000000 ] - [ 0.0116365300000000, 0.0087362800000000, -0.0209611900000000 ] - [ 0.0001819100000000, -0.0001699400000000, -0.0022208900000000 ] - [ 0.0033923300000000, -0.0012412400000000, 0.0008039100000000 ] - [ 0.0008151000000000, 0.0009058300000000, -0.0000939200000000 ] - [ -0.0001123000000000, 0.0005320500000000, 0.0008251600000000 ] - [ -0.0003268000000000, -0.0003769300000000, 0.0004838400000000 ] - [ -0.0118575400000000, -0.0105042400000000, 0.0368968500000000 ] - [ 0.0000324400000000, -0.0000200700000000, 0.0003190900000000 ] - [ 0.0001102100000000, -0.0003050900000000, -0.0003430000000000 ] - [ -0.0000667700000000, -0.0001300500000000, -0.0001119400000000 ] - [ -0.0002024700000000, 0.0005782800000000, -0.0009006700000000 ] - [ -0.0007230600000000, -0.0007224600000000, -0.0005589000000000 ] - [ -0.0000625100000000, 0.0005836500000000, -0.0007518300000000 ] - [ -0.0000895800000000, -0.0001037600000000, -0.0002599800000000 ] - [ 0.0003184000000000, -0.0003066500000000, -0.0009905500000000 ] - [ -0.0001311900000000, -0.0000939600000000, -0.0001928900000000 ] - [ 0.0002499500000000, 0.0009085500000000, -0.0004787900000000 ] - [ 0.0005539900000000, -0.0010277900000000, -0.0004808800000000 ] - [ 0.0004350000000000, 0.0005033500000000, 0.0007943900000000 ] - [ 0.0003025200000000, -0.0002732900000000, 0.0003148500000000 ] - [ -0.0017162400000000, 0.0000736100000000, 0.0006242300000000 ] - [ 0.0000552400000000, -0.0000844800000000, 0.0003304300000000 ] - [ 0.0121190200000000, 0.0005457100000000, -0.0070087900000000 ] - [ 0.0001445100000000, 0.0001294000000000, 0.0002082200000000 ] - [ -0.0004490600000000, 0.0001020000000000, -0.0009527400000000 ] - [ -0.0000180300000000, -0.0001018000000000, -0.0002526300000000 ] - [ -0.0041831400000000, 0.0034722900000000, -0.0046490200000000 ] - [ -0.0000799700000000, -0.0007763200000000, 0.0002430200000000 ] - [ -0.0114091300000000, -0.0013358200000000, 0.0006999000000000 ] - [ 0.0000014500000000, 0.0000855600000000, 0.0002089000000000 ] - [ 0.0007601900000000, -0.0000684800000000, -0.0015377000000000 ] - [ 0.0001796300000000, 0.0002972600000000, -0.0006497200000000 ] - [ -0.0006191500000000, 0.0005038000000000, -0.0019425900000000 ] - [ -0.0001350500000000, 0.0000728000000000, -0.0002448500000000 ] - [ -0.0000861300000000, 0.0009502400000000, 0.0030847000000000 ] - [ -0.0002081400000000, 0.0008034400000000, 0.0006659200000000 ] - [ -0.0002501300000000, 0.0005526600000000, -0.0001777600000000 ] - [ -0.0000293700000000, -0.0000132000000000, -0.0000659700000000 ] - [ 0.0010906800000000, -0.0002466900000000, -0.0000877400000000 ] - [ 0.0001331100000000, -0.0000209600000000, 0.0001958500000000 ] - [ 0.0053472600000000, 0.0019609800000000, -0.0058878500000000 ] - [ -0.0000859700000000, -0.0000324200000000, -0.0000904800000000 ] - [ 0.0001674200000000, 0.0001495400000000, -0.0001949700000000 ] - [ -0.0000527400000000, -0.0000805300000000, 0.0000920100000000 ] - [ -0.0000694800000000, 0.0000176800000000, -0.0005779100000000 ] - [ -0.0000677300000000, 0.0000475800000000, -0.0001123100000000 ] - [ -0.0000263200000000, 0.0000026300000000, -0.0002999100000000 ] - [ -0.0000626600000000, -0.0000684200000000, -0.0002994600000000 ] - [ 0.0005630000000000, -0.0001267900000000, 0.0010367900000000 ] - [ 0.0005692100000000, -0.0011490100000000, 0.0007880700000000 ] - [ 0.0004482700000000, -0.0002367800000000, -0.0017607900000000 ] - [ 0.0001437300000000, -0.0001176400000000, -0.0003896100000000 ] - [ 0.0007130900000000, 0.0000268200000000, 0.0005791700000000 ] - [ 0.0001548500000000, -0.0000476000000000, 0.0003468600000000 ] - [ -0.0008797400000000, -0.0009504100000000, 0.0043758300000000 ] - [ -0.0001284600000000, 0.0006362600000000, 0.0017890100000000 ] - [ -0.0005229700000000, 0.0001873300000000, -0.0010222200000000 ] - [ -0.0003045800000000, -0.0000776100000000, -0.0003893900000000 ] - [ -0.0003001500000000, 0.0001473000000000, -0.0008471300000000 ] - [ -0.0002535800000000, -0.0004755300000000, -0.0005403600000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010249500000000, 0.0002022400000000, -0.0004856900000000 ] - [ 0.0011532100000000, -0.0013662800000000, -0.0020676300000000 ] - [ 0.0032326100000000, 0.0010532300000000, 0.0001593600000000 ] - [ 0.0004246100000000, -0.0007773000000000, 0.0002659100000000 ] - [ -0.0009902900000000, -0.0012141600000000, 0.0009380300000000 ] - [ -0.0008947800000000, 0.0017440800000000, 0.0020493500000000 ] - [ -0.0007567100000000, -0.0000719600000000, -0.0001258400000000 ] - [ -0.0003913000000000, -0.0000484400000000, 0.0001001100000000 ] - [ -0.0002269100000000, 0.0000401400000000, 0.0000424400000000 ] - [ -0.0002639100000000, 0.0000028100000000, 0.0000452800000000 ] - [ 0.0007671000000000, 0.0001933000000000, 0.0007847200000000 ] - [ 0.0003746100000000, -0.0001164000000000, 0.0001947400000000 ] - [ -0.0021070400000000, -0.0002602700000000, -0.0007599300000000 ] - [ -0.0002517600000000, -0.0001058300000000, -0.0002593500000000 ] - [ -0.0001670900000000, -0.0006025900000000, -0.0003849600000000 ] - [ 0.0035335200000000, -0.0003469800000000, -0.0000737400000000 ] - [ 0.0009125000000000, 0.0000165700000000, 0.0005875300000000 ] - [ 0.0014520300000000, 0.0005454200000000, 0.0000561300000000 ] - [ -0.0013842000000000, 0.0004373300000000, -0.0002158700000000 ] - [ -0.0051380100000000, -0.0014873700000000, 0.0018112800000000 ] - [ -0.0023591800000000, 0.0006176000000000, 0.0000172000000000 ] - [ -0.0010644900000000, -0.0010581800000000, -0.0003045100000000 ] - [ 0.0309913200000000, 0.0134116600000000, -0.0150696400000000 ] - [ 0.0019381800000000, -0.0004983600000000, -0.0004218100000000 ] - [ -0.0019651400000000, -0.0019548000000000, -0.0025934900000000 ] - [ -0.0000189400000000, 0.0005608400000000, 0.0002542300000000 ] - [ 0.0000591400000000, -0.0002184800000000, 0.0002234100000000 ] - [ 0.0004398300000000, 0.0006905400000000, 0.0007456600000000 ] - [ 0.0017143700000000, 0.0018449400000000, -0.0000941300000000 ] - [ -0.0002910500000000, -0.0011145700000000, -0.0002315800000000 ] - [ -0.0527373700000000, -0.0127478500000000, 0.0235081500000000 ] - [ -0.0002641300000000, 0.0002588000000000, 0.0002070700000000 ] - [ -0.0002162800000000, 0.0001121300000000, 0.0000452200000000 ] - [ -0.0009554400000000, -0.0002509800000000, 0.0025415400000000 ] - [ -0.0006948000000000, -0.0001105200000000, 0.0002364400000000 ] - [ -0.0003848000000000, -0.0002101900000000, 0.0001358000000000 ] - [ -0.0002306900000000, -0.0000133200000000, -0.0001676900000000 ] - [ -0.0007260100000000, 0.0003168600000000, -0.0004714900000000 ] - [ -0.0000295900000000, 0.0000653000000000, -0.0002166200000000 ] - [ -0.0001030600000000, -0.0001471600000000, -0.0003794700000000 ] - [ -0.0021922200000000, 0.0056005400000000, -0.0056579400000000 ] - [ -0.0005575700000000, 0.0000116400000000, 0.0001691300000000 ] - [ 0.0006708300000000, -0.0000717800000000, -0.0000764900000000 ] - [ 0.0011971200000000, 0.0006219200000000, 0.0003679800000000 ] - [ -0.0043855700000000, 0.0011778900000000, 0.0019155400000000 ] - [ -0.0015837200000000, 0.0007536500000000, 0.0002986500000000 ] - [ 0.0003716400000000, -0.0086618400000000, 0.0096758400000000 ] - [ -0.0004426900000000, 0.0006841300000000, 0.0001071100000000 ] - [ 0.0001933400000000, 0.0000233600000000, -0.0002652500000000 ] - [ 0.0002600400000000, -0.0000967500000000, -0.0001296900000000 ] - [ 0.0001053400000000, 0.0000457300000000, 0.0000563900000000 ] - [ 0.0047609200000000, 0.0011606200000000, -0.0015297200000000 ] - [ 0.0005430300000000, -0.0004461300000000, -0.0001174400000000 ] - [ 0.0001594200000000, 0.0004973900000000, -0.0005161300000000 ] - [ 0.0002649600000000, -0.0000741500000000, -0.0002814100000000 ] - [ 0.0001475700000000, 0.0001756800000000, -0.0000950300000000 ] - [ 0.0173724400000000, 0.0010703300000000, -0.0113172600000000 ] - [ -0.0000871700000000, 0.0003610600000000, -0.0000225100000000 ] - [ 0.0014961400000000, 0.0001747700000000, -0.0009345900000000 ] - [ 0.0006419500000000, 0.0000188300000000, -0.0001679800000000 ] - [ -0.0006778200000000, -0.0005913100000000, -0.0007834300000000 ] - [ -0.0004659500000000, 0.0000076800000000, -0.0002034800000000 ] - [ -0.0002006500000000, 0.0000626200000000, 0.0000471600000000 ] - [ -0.0000798800000000, -0.0001094200000000, 0.0001205600000000 ] - [ 0.0006892300000000, 0.0004578000000000, 0.0004607500000000 ] - [ 0.0009256100000000, 0.0002354500000000, 0.0003265400000000 ] - [ 0.0001973600000000, -0.0000549700000000, 0.0001785300000000 ] - [ 0.0022103800000000, -0.0008556000000000, 0.0007369000000000 ] - [ 0.0015043900000000, -0.0004682900000000, 0.0001627700000000 ] - [ 0.0002907200000000, 0.0002504200000000, -0.0000930100000000 ] - [ 0.0006028300000000, -0.0007183800000000, 0.0000359300000000 ] - [ 0.0006031800000000, 0.0005920500000000, -0.0004156500000000 ] - [ -0.0000606500000000, 0.0001776500000000, -0.0005769700000000 ] - [ -0.0000600900000000, -0.0001297600000000, -0.0001510200000000 ] - [ 0.0004089700000000, -0.0004815200000000, 0.0004716600000000 ] - [ 0.0000000200000000, 0.0002389300000000, 0.0000418900000000 ] - [ -0.0000687100000000, -0.0005229300000000, -0.0000094900000000 ] - [ 0.0012903100000000, 0.0015195800000000, -0.0018804500000000 ] - [ -0.0000191000000000, 0.0000003300000000, -0.0001124600000000 ] - [ 0.0005690900000000, -0.0000289800000000, -0.0004620800000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008745600000000, -0.0002121900000000, 0.0003800400000000 ] - [ -0.0009144900000000, 0.0014379600000000, 0.0020262900000000 ] - [ -0.0033180600000000, -0.0010781100000000, -0.0001256100000000 ] - [ -0.0005539500000000, 0.0007716400000000, -0.0001588000000000 ] - [ 0.0011218500000000, 0.0012090100000000, -0.0008202200000000 ] - [ 0.0010187300000000, -0.0017447000000000, -0.0019448800000000 ] - [ 0.0006149400000000, 0.0000750300000000, 0.0000178900000000 ] - [ 0.0002518400000000, 0.0000457700000000, -0.0002092900000000 ] - [ -0.0000984300000000, -0.0000396700000000, -0.0003380000000000 ] - [ -0.0000618200000000, -0.0000020900000000, -0.0003408700000000 ] - [ -0.0004364300000000, -0.0001939800000000, -0.0004819200000000 ] - [ -0.0000455400000000, 0.0001152500000000, 0.0001022200000000 ] - [ 0.0024316900000000, 0.0002728300000000, 0.0004612000000000 ] - [ 0.0005769200000000, 0.0001030600000000, -0.0000387100000000 ] - [ -0.0001642100000000, 0.0005971500000000, 0.0006751500000000 ] - [ -0.0040396300000000, 0.0005193600000000, 0.0002706500000000 ] - [ -0.0008913600000000, -0.0000176600000000, -0.0005978200000000 ] - [ -0.0014310700000000, -0.0005374800000000, -0.0000673500000000 ] - [ 0.0013989700000000, -0.0004323400000000, 0.0002243300000000 ] - [ 0.0051366500000000, 0.0014591500000000, -0.0017702900000000 ] - [ 0.0023462300000000, -0.0006055100000000, -0.0000125100000000 ] - [ 0.0010444900000000, 0.0010427700000000, 0.0003113700000000 ] - [ -0.0309660200000000, -0.0137975800000000, 0.0154420800000000 ] - [ -0.0019545600000000, 0.0004984100000000, 0.0004199900000000 ] - [ 0.0022171400000000, 0.0018888000000000, 0.0026653500000000 ] - [ 0.0002580000000000, -0.0006182300000000, -0.0001410900000000 ] - [ 0.0000596900000000, 0.0001211300000000, -0.0000761700000000 ] - [ -0.0003154600000000, -0.0007784500000000, -0.0005890000000000 ] - [ -0.0015539600000000, -0.0019221500000000, -0.0000321200000000 ] - [ 0.0004211400000000, 0.0010237500000000, 0.0000842100000000 ] - [ 0.0528712200000000, 0.0129036100000000, -0.0240232600000000 ] - [ 0.0001629700000000, -0.0002692000000000, -0.0001024800000000 ] - [ -0.0000217400000000, -0.0000492100000000, 0.0000694100000000 ] - [ 0.0007229700000000, 0.0003087400000000, -0.0024193500000000 ] - [ 0.0004548800000000, 0.0000513200000000, -0.0001183300000000 ] - [ 0.0001466800000000, 0.0001510800000000, -0.0000205300000000 ] - [ 0.0001106000000000, -0.0000822900000000, 0.0000176600000000 ] - [ 0.0006034100000000, -0.0004120300000000, 0.0003192900000000 ] - [ 0.0001330200000000, -0.0000485300000000, 0.0003186800000000 ] - [ 0.0002080300000000, 0.0001628600000000, 0.0004808800000000 ] - [ 0.0024130400000000, -0.0055487200000000, 0.0057856400000000 ] - [ 0.0007955500000000, 0.0000478200000000, -0.0000527500000000 ] - [ -0.0004318200000000, 0.0001285100000000, -0.0000383500000000 ] - [ -0.0009520500000000, -0.0005560600000000, -0.0004786200000000 ] - [ 0.0042782400000000, -0.0010724200000000, -0.0018160100000000 ] - [ 0.0014782400000000, -0.0007603100000000, -0.0001958000000000 ] - [ 0.0000312600000000, 0.0085888700000000, -0.0093469900000000 ] - [ 0.0008623600000000, -0.0006782100000000, 0.0001274600000000 ] - [ -0.0002948800000000, -0.0000072200000000, 0.0001562200000000 ] - [ -0.0003610900000000, 0.0001155300000000, 0.0000214100000000 ] - [ -0.0000048500000000, -0.0000308900000000, -0.0001589900000000 ] - [ -0.0045732200000000, -0.0011286400000000, 0.0013993800000000 ] - [ -0.0007797700000000, 0.0003833900000000, 0.0000011300000000 ] - [ -0.0003966200000000, -0.0005506100000000, 0.0003918600000000 ] - [ -0.0003656100000000, 0.0000580000000000, 0.0001778800000000 ] - [ -0.0002475000000000, -0.0001881800000000, -0.0000072600000000 ] - [ -0.0176414300000000, -0.0010082300000000, 0.0114580500000000 ] - [ 0.0002080000000000, -0.0002606800000000, -0.0001273100000000 ] - [ -0.0010674500000000, -0.0001792400000000, 0.0007002900000000 ] - [ -0.0002131400000000, -0.0000164200000000, -0.0000679800000000 ] - [ 0.0005538100000000, 0.0006823400000000, 0.0006284800000000 ] - [ 0.0003440900000000, 0.0000892400000000, 0.0000525800000000 ] - [ -0.0002215000000000, -0.0000623300000000, 0.0001877000000000 ] - [ -0.0003413200000000, 0.0001091100000000, 0.0001133000000000 ] - [ -0.0008067400000000, -0.0003640900000000, -0.0003107900000000 ] - [ -0.0010395000000000, -0.0001335000000000, -0.0001790000000000 ] - [ -0.0003169100000000, -0.0000384700000000, -0.0000298400000000 ] - [ -0.0023224900000000, 0.0007577800000000, -0.0005950100000000 ] - [ -0.0012673100000000, 0.0004003200000000, -0.0002666700000000 ] - [ -0.0000510800000000, -0.0003073500000000, -0.0000238900000000 ] - [ -0.0005009300000000, 0.0006963900000000, -0.0001392600000000 ] - [ -0.0005007700000000, -0.0005998600000000, 0.0003102200000000 ] - [ 0.0001645900000000, -0.0001944900000000, 0.0006822100000000 ] - [ 0.0001649000000000, 0.0001126600000000, 0.0002583500000000 ] - [ -0.0002933500000000, 0.0005760000000000, -0.0003198500000000 ] - [ 0.0001198100000000, -0.0001400400000000, 0.0001062200000000 ] - [ -0.0003577500000000, 0.0005213300000000, -0.0002259800000000 ] - [ -0.0017108300000000, -0.0015056500000000, 0.0016237100000000 ] - [ -0.0002189000000000, 0.0000609500000000, -0.0000015900000000 ] - [ -0.0008058400000000, 0.0000860700000000, 0.0003417600000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020925300000000, -0.0036269800000000, 0.0005877200000000 ] - [ -0.0031961600000000, 0.0017804500000000, -0.0039443100000000 ] - [ -0.0013447300000000, 0.0072875400000000, 0.0023491700000000 ] - [ -0.0006438200000000, -0.0026407500000000, 0.0012286100000000 ] - [ -0.0011804800000000, -0.0020679600000000, 0.0011890100000000 ] - [ 0.0001782200000000, 0.0015217300000000, -0.0003096400000000 ] - [ -0.0000641400000000, 0.0011774700000000, 0.0001946400000000 ] - [ -0.0000122600000000, -0.0010335900000000, 0.0003145200000000 ] - [ -0.0000791500000000, -0.0002950300000000, -0.0000662300000000 ] - [ -0.0002687800000000, 0.0002790900000000, 0.0000682900000000 ] - [ 0.0003329600000000, 0.0007154800000000, 0.0011604400000000 ] - [ 0.0002256200000000, -0.0004707800000000, 0.0000138100000000 ] - [ -0.0005785800000000, 0.0009015100000000, -0.0005798300000000 ] - [ 0.0002173900000000, -0.0006965800000000, -0.0001886300000000 ] - [ -0.0009546500000000, -0.0015702600000000, -0.0007133000000000 ] - [ 0.0011030600000000, 0.0018034400000000, 0.0004120300000000 ] - [ -0.0000280400000000, -0.0017478100000000, -0.0000220600000000 ] - [ 0.0001456700000000, 0.0008492000000000, 0.0028805500000000 ] - [ 0.0002661500000000, -0.0017545400000000, -0.0007246700000000 ] - [ -0.0024150400000000, 0.0010022300000000, 0.0014459400000000 ] - [ 0.0003860100000000, 0.0023204900000000, 0.0009406800000000 ] - [ -0.0005673500000000, -0.0023799800000000, -0.0005944200000000 ] - [ 0.0209267100000000, 0.0458820200000000, -0.0309454900000000 ] - [ 0.0016849300000000, -0.0078605400000000, -0.0036549300000000 ] - [ -0.0010442300000000, -0.0059340700000000, -0.0013924100000000 ] - [ 0.0003235800000000, 0.0018803400000000, 0.0009537700000000 ] - [ -0.0006522700000000, -0.0002069200000000, -0.0005099600000000 ] - [ 0.0005227100000000, 0.0007296700000000, 0.0007863200000000 ] - [ 0.0041443200000000, 0.0025937200000000, 0.0008823100000000 ] - [ -0.0006464900000000, 0.0007326000000000, 0.0007374600000000 ] - [ -0.0124565800000000, -0.0731921700000000, 0.0448499300000000 ] - [ 0.0002144800000000, 0.0025543700000000, -0.0002341300000000 ] - [ -0.0001753200000000, 0.0007766600000000, -0.0001378500000000 ] - [ -0.0004312700000000, -0.0013656300000000, -0.0017472300000000 ] - [ 0.0000848900000000, 0.0002222900000000, 0.0010745200000000 ] - [ -0.0002804500000000, 0.0002145600000000, -0.0012382200000000 ] - [ -0.0003224000000000, 0.0004759900000000, -0.0001831300000000 ] - [ 0.0003215400000000, -0.0007381900000000, -0.0003015600000000 ] - [ 0.0001078300000000, 0.0004756500000000, -0.0000178600000000 ] - [ -0.0001036300000000, -0.0005641800000000, -0.0005623100000000 ] - [ -0.0026101200000000, 0.0063538500000000, -0.0057262900000000 ] - [ -0.0003606100000000, 0.0004727300000000, 0.0008757800000000 ] - [ 0.0000539700000000, -0.0002038300000000, -0.0004635000000000 ] - [ 0.0010312100000000, 0.0010061600000000, 0.0006737800000000 ] - [ -0.0011705100000000, 0.0164562100000000, -0.0000193100000000 ] - [ -0.0008100100000000, 0.0098688200000000, 0.0017537600000000 ] - [ -0.0084576300000000, 0.0014881100000000, -0.0078913200000000 ] - [ 0.0005756800000000, 0.0015063700000000, 0.0006107300000000 ] - [ -0.0000661600000000, -0.0000704500000000, -0.0002983600000000 ] - [ 0.0000559800000000, 0.0000885600000000, -0.0000963900000000 ] - [ 0.0000894200000000, 0.0007600200000000, 0.0000350500000000 ] - [ 0.0011829700000000, -0.0011338800000000, -0.0004042900000000 ] - [ -0.0003944300000000, 0.0000528200000000, 0.0000748200000000 ] - [ 0.0001623400000000, 0.0003773700000000, -0.0005628700000000 ] - [ -0.0001168800000000, -0.0005077200000000, -0.0003944100000000 ] - [ 0.0001314400000000, 0.0005006200000000, -0.0000046800000000 ] - [ 0.0020665100000000, -0.0077032800000000, 0.0012367700000000 ] - [ -0.0006248500000000, 0.0015621200000000, -0.0001543200000000 ] - [ 0.0010464700000000, -0.0005173500000000, -0.0005576000000000 ] - [ 0.0002753400000000, 0.0004600300000000, 0.0000408500000000 ] - [ 0.0000581900000000, 0.0002904800000000, 0.0000014600000000 ] - [ -0.0000434100000000, 0.0000946400000000, -0.0003631800000000 ] - [ -0.0000472500000000, 0.0002373500000000, 0.0001208400000000 ] - [ -0.0003936500000000, -0.0001450200000000, -0.0001875300000000 ] - [ 0.0003537300000000, 0.0001548800000000, 0.0005702500000000 ] - [ -0.0002550200000000, 0.0003438000000000, -0.0002089900000000 ] - [ -0.0002033800000000, 0.0005224100000000, 0.0001109000000000 ] - [ 0.0001321400000000, -0.0008936100000000, 0.0000432000000000 ] - [ 0.0006465900000000, -0.0013478400000000, 0.0005103600000000 ] - [ 0.0000229200000000, 0.0008428600000000, -0.0003259000000000 ] - [ -0.0005467100000000, 0.0002985800000000, 0.0004962900000000 ] - [ 0.0007606900000000, 0.0002902300000000, -0.0005174600000000 ] - [ 0.0001722100000000, 0.0000992800000000, -0.0005367500000000 ] - [ -0.0001338700000000, 0.0000948900000000, -0.0001736900000000 ] - [ 0.0002222000000000, -0.0011205000000000, 0.0001677700000000 ] - [ -0.0002000000000000, 0.0007606200000000, -0.0000326400000000 ] - [ -0.0005116400000000, 0.0006106000000000, 0.0001591900000000 ] - [ 0.0022655800000000, 0.0003027800000000, -0.0020896000000000 ] - [ -0.0000566300000000, 0.0006338700000000, 0.0001929200000000 ] - [ -0.0001356000000000, -0.0009181500000000, -0.0006672200000000 ]- atom: 31 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0019737300000000, 0.0036205800000000, -0.0007048200000000 ] - [ 0.0033762900000000, -0.0016994600000000, 0.0038893700000000 ] - [ 0.0013072200000000, -0.0073654600000000, -0.0024094900000000 ] - [ 0.0004972800000000, 0.0026398000000000, -0.0011032600000000 ] - [ 0.0013226400000000, 0.0020666400000000, -0.0010874300000000 ] - [ -0.0000406500000000, -0.0015086500000000, 0.0004192300000000 ] - [ -0.0000778700000000, -0.0011831000000000, -0.0003129300000000 ] - [ -0.0001249100000000, 0.0010374400000000, -0.0004253300000000 ] - [ -0.0002481600000000, 0.0002939200000000, -0.0002330000000000 ] - [ -0.0000585700000000, -0.0002760900000000, -0.0003688700000000 ] - [ -0.0000067200000000, -0.0007171100000000, -0.0008673400000000 ] - [ 0.0001012100000000, 0.0004719400000000, 0.0002778500000000 ] - [ 0.0009036400000000, -0.0009075300000000, 0.0002851200000000 ] - [ 0.0001116200000000, 0.0006983100000000, -0.0001063700000000 ] - [ 0.0006359600000000, 0.0015706100000000, 0.0010183600000000 ] - [ -0.0015632700000000, -0.0016877100000000, -0.0001709400000000 ] - [ 0.0000365200000000, 0.0017337200000000, 0.0000108800000000 ] - [ -0.0001327900000000, -0.0008144900000000, -0.0029054400000000 ] - [ -0.0002528500000000, 0.0017409700000000, 0.0007386000000000 ] - [ 0.0024287100000000, -0.0009697000000000, -0.0014423900000000 ] - [ -0.0003989700000000, -0.0023236900000000, -0.0009344300000000 ] - [ 0.0005505900000000, 0.0023789100000000, 0.0005925600000000 ] - [ -0.0219306800000000, -0.0470245100000000, 0.0327278200000000 ] - [ -0.0016802000000000, 0.0078320900000000, 0.0036086200000000 ] - [ 0.0012957200000000, 0.0058966300000000, 0.0014937300000000 ] - [ -0.0000842800000000, -0.0019333600000000, -0.0008318100000000 ] - [ 0.0007738500000000, 0.0001136100000000, 0.0006595200000000 ] - [ -0.0004012300000000, -0.0008232200000000, -0.0006332800000000 ] - [ -0.0040307800000000, -0.0026962500000000, -0.0010354500000000 ] - [ 0.0007582500000000, -0.0008285500000000, -0.0008818200000000 ] - [ 0.0131991200000000, 0.0743592700000000, -0.0463300100000000 ] - [ -0.0003142500000000, -0.0025670100000000, 0.0003372100000000 ] - [ -0.0000645400000000, -0.0007118900000000, 0.0002468100000000 ] - [ 0.0002008800000000, 0.0014060000000000, 0.0019108300000000 ] - [ -0.0003223000000000, -0.0002709000000000, -0.0009597500000000 ] - [ 0.0000397300000000, -0.0002793700000000, 0.0013434000000000 ] - [ 0.0002006600000000, -0.0005691000000000, 0.0000332800000000 ] - [ -0.0004432300000000, 0.0006389300000000, 0.0001573200000000 ] - [ -0.0000056300000000, -0.0004578900000000, 0.0001240800000000 ] - [ 0.0002070000000000, 0.0005814500000000, 0.0006701300000000 ] - [ 0.0028712300000000, -0.0063328200000000, 0.0058497700000000 ] - [ 0.0005970600000000, -0.0004160100000000, -0.0007481400000000 ] - [ 0.0001835400000000, 0.0002673200000000, 0.0003493200000000 ] - [ -0.0007895800000000, -0.0009435500000000, -0.0007862900000000 ] - [ 0.0010785800000000, -0.0168543100000000, 0.0001263400000000 ] - [ 0.0007031500000000, -0.0096711700000000, -0.0016406500000000 ] - [ 0.0089450200000000, -0.0014438500000000, 0.0081767900000000 ] - [ -0.0001431400000000, -0.0015019000000000, -0.0003688000000000 ] - [ -0.0000373900000000, 0.0000893400000000, 0.0001924400000000 ] - [ -0.0001575300000000, -0.0000727400000000, -0.0000085300000000 ] - [ 0.0000130800000000, -0.0007419500000000, -0.0001436800000000 ] - [ -0.0011053500000000, 0.0011323100000000, 0.0003029400000000 ] - [ 0.0001511800000000, -0.0001068200000000, -0.0001926100000000 ] - [ -0.0003999100000000, -0.0004414500000000, 0.0004472600000000 ] - [ 0.0000150200000000, 0.0004936100000000, 0.0002939900000000 ] - [ -0.0002333300000000, -0.0005138300000000, -0.0000955300000000 ] - [ -0.0018627200000000, 0.0078268100000000, -0.0014600400000000 ] - [ 0.0007372100000000, -0.0014610200000000, 0.0000048900000000 ] - [ -0.0006271600000000, 0.0005207400000000, 0.0003224600000000 ] - [ 0.0001485400000000, -0.0004600400000000, -0.0002739400000000 ] - [ -0.0001763800000000, -0.0001877800000000, -0.0001458700000000 ] - [ -0.0000813800000000, -0.0000020700000000, 0.0002132500000000 ] - [ -0.0003779000000000, -0.0002347300000000, 0.0001143700000000 ] - [ -0.0000305000000000, 0.0001417800000000, 0.0004240600000000 ] - [ -0.0004761100000000, -0.0000551200000000, -0.0004242700000000 ] - [ 0.0001295700000000, -0.0002514600000000, 0.0003532400000000 ] - [ 0.0000781500000000, -0.0006143400000000, 0.0000339000000000 ] - [ -0.0002484400000000, 0.0007929500000000, 0.0001076700000000 ] - [ -0.0004046300000000, 0.0012835300000000, -0.0006275400000000 ] - [ 0.0002159200000000, -0.0009029000000000, 0.0002113800000000 ] - [ 0.0006457800000000, -0.0003058800000000, -0.0006034500000000 ] - [ -0.0006545900000000, -0.0003116700000000, 0.0004061600000000 ] - [ -0.0000694900000000, -0.0001140300000000, 0.0006468100000000 ] - [ 0.0002376400000000, -0.0001157200000000, 0.0002853800000000 ] - [ -0.0001053300000000, 0.0012169800000000, -0.0000154200000000 ] - [ 0.0003211500000000, -0.0006635800000000, 0.0001836100000000 ] - [ 0.0000864000000000, -0.0006019100000000, -0.0003998500000000 ] - [ -0.0026816100000000, -0.0003123800000000, 0.0018414600000000 ] - [ -0.0001817900000000, -0.0005713000000000, -0.0003076000000000 ] - [ -0.0001052400000000, 0.0009752400000000, 0.0005541300000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011313100000000, 0.0023861200000000, 0.0013077800000000 ] - [ -0.0000461400000000, -0.0012679700000000, 0.0057571200000000 ] - [ 0.0013752900000000, -0.0031049000000000, 0.0011362100000000 ] - [ 0.0000528300000000, 0.0014756600000000, 0.0004691000000000 ] - [ 0.0011434600000000, 0.0017724200000000, -0.0016543300000000 ] - [ 0.0013559400000000, -0.0019726900000000, -0.0020533200000000 ] - [ -0.0009489500000000, -0.0009766200000000, -0.0018578800000000 ] - [ -0.0003303100000000, 0.0006657400000000, -0.0008791600000000 ] - [ -0.0000084800000000, -0.0000422500000000, -0.0009627000000000 ] - [ 0.0001130800000000, 0.0000270200000000, -0.0012724700000000 ] - [ -0.0001151500000000, -0.0000431900000000, -0.0023105200000000 ] - [ 0.0002399400000000, 0.0000981000000000, -0.0005426900000000 ] - [ 0.0012003600000000, -0.0002440300000000, 0.0013512900000000 ] - [ 0.0002750400000000, 0.0001645800000000, 0.0004863300000000 ] - [ -0.0003092000000000, 0.0002064800000000, 0.0013879000000000 ] - [ -0.0018189100000000, 0.0010726000000000, 0.0027475300000000 ] - [ -0.0009671500000000, -0.0012575100000000, -0.0025552100000000 ] - [ -0.0007230600000000, 0.0035361000000000, -0.0070728300000000 ] - [ 0.0013691800000000, -0.0010955900000000, 0.0017590200000000 ] - [ 0.0031513300000000, 0.0016893300000000, 0.0013113400000000 ] - [ -0.0008851600000000, -0.0000317000000000, -0.0029454100000000 ] - [ -0.0000981000000000, -0.0001972100000000, -0.0012822900000000 ] - [ -0.0219435000000000, -0.0317854700000000, 0.0533653400000000 ] - [ -0.0003267000000000, 0.0009335700000000, 0.0027532800000000 ] - [ -0.0012595100000000, 0.0016757600000000, 0.0080914100000000 ] - [ 0.0000181100000000, -0.0008149400000000, -0.0002250000000000 ] - [ 0.0005509300000000, -0.0003652600000000, 0.0010285200000000 ] - [ 0.0001262200000000, 0.0002417400000000, 0.0006822100000000 ] - [ -0.0054176800000000, -0.0039654300000000, -0.0032405900000000 ] - [ 0.0001503200000000, 0.0001489500000000, -0.0007936800000000 ] - [ 0.0241323400000000, 0.0465796100000000, -0.0780910600000000 ] - [ 0.0001040700000000, -0.0002936100000000, -0.0006811400000000 ] - [ -0.0000474300000000, -0.0000332700000000, 0.0000845100000000 ] - [ 0.0024536700000000, -0.0019401600000000, 0.0092641200000000 ] - [ 0.0005591900000000, 0.0015913800000000, 0.0009626400000000 ] - [ 0.0000510400000000, -0.0009968200000000, 0.0006711600000000 ] - [ -0.0001042400000000, 0.0000430600000000, 0.0002632600000000 ] - [ -0.0002093000000000, -0.0003666900000000, 0.0016281400000000 ] - [ 0.0003186800000000, 0.0000777800000000, 0.0009013100000000 ] - [ 0.0004801300000000, 0.0006255600000000, 0.0022858400000000 ] - [ 0.0027112300000000, -0.0055639500000000, 0.0063857300000000 ] - [ -0.0000895200000000, 0.0010247000000000, -0.0001631300000000 ] - [ 0.0001141900000000, -0.0001653100000000, 0.0000974900000000 ] - [ 0.0005721100000000, 0.0007240500000000, 0.0001320200000000 ] - [ 0.0018233800000000, 0.0001262600000000, -0.0074770600000000 ] - [ 0.0001978000000000, -0.0017157300000000, -0.0023383200000000 ] - [ 0.0107434000000000, -0.0081439400000000, 0.0069712000000000 ] - [ -0.0000550900000000, 0.0000631100000000, -0.0002935700000000 ] - [ 0.0001590500000000, -0.0002381700000000, 0.0010755500000000 ] - [ 0.0000239100000000, -0.0000357900000000, 0.0006942900000000 ] - [ 0.0001571900000000, 0.0000940200000000, -0.0008712400000000 ] - [ -0.0014241700000000, -0.0003484100000000, -0.0017676100000000 ] - [ -0.0013275200000000, 0.0011201100000000, 0.0000193400000000 ] - [ -0.0005220400000000, -0.0006747200000000, 0.0004619900000000 ] - [ 0.0001787100000000, 0.0003383400000000, 0.0011664800000000 ] - [ -0.0000071100000000, -0.0000521500000000, 0.0005704200000000 ] - [ -0.0109479900000000, 0.0021925500000000, -0.0009081900000000 ] - [ 0.0001979200000000, -0.0004709900000000, -0.0003363500000000 ] - [ -0.0008277200000000, -0.0000155200000000, 0.0007430100000000 ] - [ 0.0001674600000000, 0.0000026500000000, 0.0000842100000000 ] - [ 0.0005557600000000, 0.0010346300000000, 0.0014029100000000 ] - [ -0.0005548800000000, -0.0005529500000000, 0.0005236600000000 ] - [ -0.0000743300000000, 0.0001366800000000, 0.0004175900000000 ] - [ 0.0005016200000000, -0.0003907100000000, 0.0007858400000000 ] - [ -0.0003753000000000, 0.0001001000000000, -0.0006701800000000 ] - [ -0.0001546600000000, -0.0005288900000000, -0.0001882300000000 ] - [ -0.0002652300000000, -0.0000170400000000, -0.0002188300000000 ] - [ 0.0001569900000000, 0.0002481200000000, -0.0004508500000000 ] - [ 0.0001589700000000, 0.0000011900000000, 0.0000955700000000 ] - [ 0.0001052200000000, -0.0003188300000000, -0.0000100500000000 ] - [ -0.0003117300000000, 0.0004525700000000, -0.0014144700000000 ] - [ 0.0001366400000000, -0.0005571000000000, -0.0014137000000000 ] - [ 0.0002561600000000, -0.0002405200000000, 0.0015029300000000 ] - [ 0.0006792100000000, -0.0005969400000000, 0.0014995800000000 ] - [ 0.0005152300000000, 0.0002637100000000, 0.0010773400000000 ] - [ 0.0000761200000000, -0.0000663500000000, 0.0003786300000000 ] - [ -0.0007181500000000, 0.0010938600000000, -0.0005004800000000 ] - [ -0.0037681000000000, -0.0023174500000000, 0.0012366400000000 ] - [ -0.0002700400000000, 0.0000650200000000, 0.0000283200000000 ] - [ -0.0010255500000000, -0.0002864900000000, 0.0003964300000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0012760100000000, -0.0023843700000000, -0.0014108300000000 ] - [ 0.0003310600000000, 0.0013793400000000, -0.0057296800000000 ] - [ -0.0013750700000000, 0.0029693800000000, -0.0012717600000000 ] - [ -0.0001864400000000, -0.0014720100000000, -0.0003736100000000 ] - [ -0.0010061500000000, -0.0017648300000000, 0.0017660300000000 ] - [ -0.0012134800000000, 0.0019661700000000, 0.0021835300000000 ] - [ 0.0008190300000000, 0.0009781100000000, 0.0017485500000000 ] - [ 0.0001956400000000, -0.0006654400000000, 0.0007680800000000 ] - [ -0.0003191400000000, 0.0000453200000000, 0.0006699300000000 ] - [ -0.0004423700000000, -0.0000295600000000, 0.0009792300000000 ] - [ 0.0004385300000000, 0.0000461500000000, 0.0026089700000000 ] - [ 0.0000858200000000, -0.0000983300000000, 0.0008445000000000 ] - [ -0.0008742000000000, 0.0002356300000000, -0.0016490400000000 ] - [ 0.0000497200000000, -0.0001612700000000, -0.0007851100000000 ] - [ -0.0000239600000000, -0.0002060300000000, -0.0010945300000000 ] - [ 0.0014350600000000, -0.0010260600000000, -0.0024917100000000 ] - [ 0.0009844600000000, 0.0012740900000000, 0.0025494400000000 ] - [ 0.0007358700000000, -0.0035772900000000, 0.0070876100000000 ] - [ -0.0013664200000000, 0.0011141500000000, -0.0017650000000000 ] - [ -0.0031487300000000, -0.0016903900000000, -0.0013362500000000 ] - [ 0.0008738900000000, 0.0000210300000000, 0.0029651800000000 ] - [ 0.0000912100000000, 0.0002013200000000, 0.0013015700000000 ] - [ 0.0209052200000000, 0.0298149700000000, -0.0518575800000000 ] - [ 0.0003065200000000, -0.0008978000000000, -0.0027379700000000 ] - [ 0.0014719500000000, -0.0017259900000000, -0.0078414200000000 ] - [ 0.0002207500000000, 0.0007495800000000, 0.0003338800000000 ] - [ -0.0004289500000000, 0.0002695400000000, -0.0008808900000000 ] - [ -0.0000077500000000, -0.0003403500000000, -0.0005378700000000 ] - [ 0.0054731500000000, 0.0038417300000000, 0.0030514300000000 ] - [ -0.0000215000000000, -0.0002495600000000, 0.0006413500000000 ] - [ -0.0234208900000000, -0.0446124700000000, 0.0768499100000000 ] - [ -0.0002066600000000, 0.0002746700000000, 0.0007890300000000 ] - [ -0.0001912500000000, 0.0000917400000000, 0.0000331800000000 ] - [ -0.0027544600000000, 0.0020201800000000, -0.0092948800000000 ] - [ -0.0008037200000000, -0.0016602100000000, -0.0008490700000000 ] - [ -0.0002916400000000, 0.0009462700000000, -0.0005480700000000 ] - [ -0.0000143600000000, -0.0001424100000000, -0.0004132300000000 ] - [ 0.0000905800000000, 0.0002747100000000, -0.0017851000000000 ] - [ -0.0002173800000000, -0.0000648800000000, -0.0008011000000000 ] - [ -0.0003809000000000, -0.0006070400000000, -0.0021847300000000 ] - [ -0.0024582100000000, 0.0056313600000000, -0.0062416200000000 ] - [ 0.0003307800000000, -0.0009646500000000, 0.0002729000000000 ] - [ 0.0001235600000000, 0.0002247800000000, -0.0002114900000000 ] - [ -0.0003347000000000, -0.0006668400000000, -0.0002487500000000 ] - [ -0.0019096000000000, -0.0000159500000000, 0.0075611500000000 ] - [ -0.0002976200000000, 0.0016802200000000, 0.0024426300000000 ] - [ -0.0101778200000000, 0.0080276300000000, -0.0066774100000000 ] - [ 0.0004765600000000, -0.0000692700000000, 0.0005273700000000 ] - [ -0.0002630900000000, 0.0002557800000000, -0.0011866500000000 ] - [ -0.0001280800000000, 0.0000541400000000, -0.0008041100000000 ] - [ -0.0000586700000000, -0.0000850000000000, 0.0007728700000000 ] - [ 0.0015042400000000, 0.0003594300000000, 0.0016850200000000 ] - [ 0.0011023700000000, -0.0011936700000000, -0.0001352500000000 ] - [ 0.0002853900000000, 0.0006147500000000, -0.0005763600000000 ] - [ -0.0002817200000000, -0.0003525000000000, -0.0012717700000000 ] - [ -0.0000960300000000, 0.0000355500000000, -0.0006745400000000 ] - [ 0.0110406700000000, -0.0020674700000000, 0.0006779500000000 ] - [ -0.0000738900000000, 0.0005610000000000, 0.0001871900000000 ] - [ 0.0012475200000000, 0.0000176600000000, -0.0009808300000000 ] - [ 0.0002590300000000, -0.0000037300000000, -0.0003218400000000 ] - [ -0.0006833300000000, -0.0009482200000000, -0.0015600400000000 ] - [ 0.0004407300000000, 0.0006557400000000, -0.0006743700000000 ] - [ -0.0003508700000000, -0.0001392400000000, -0.0001822200000000 ] - [ -0.0009355600000000, 0.0003959000000000, -0.0005500300000000 ] - [ 0.0002545500000000, -0.0000052200000000, 0.0008206000000000 ] - [ 0.0000363000000000, 0.0006252300000000, 0.0003412000000000 ] - [ 0.0001454700000000, -0.0000802800000000, 0.0003692700000000 ] - [ -0.0002758900000000, -0.0003437800000000, 0.0006081500000000 ] - [ 0.0000767400000000, -0.0000571100000000, -0.0002157300000000 ] - [ 0.0001327700000000, 0.0002567300000000, -0.0001056500000000 ] - [ 0.0004133600000000, -0.0004696500000000, 0.0013183700000000 ] - [ -0.0000389200000000, 0.0005413900000000, 0.0013186800000000 ] - [ -0.0001546300000000, 0.0002207700000000, -0.0013967100000000 ] - [ -0.0005805400000000, 0.0005855300000000, -0.0013991300000000 ] - [ -0.0003977400000000, -0.0001619200000000, -0.0009321500000000 ] - [ 0.0000444300000000, 0.0001603100000000, -0.0002308500000000 ] - [ 0.0002939200000000, -0.0011060600000000, 0.0002684100000000 ] - [ 0.0033751200000000, 0.0023414300000000, -0.0014785200000000 ] - [ 0.0000312900000000, -0.0000079300000000, -0.0001424500000000 ] - [ 0.0007930500000000, 0.0003553800000000, -0.0005052400000000 ]- atom: 47 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0052068300000000, 0.0048052100000000, 0.0008168900000000 ] - [ 0.0052068300000000, -0.0048052100000000, 0.0008168900000000 ] - [ 0.0031146600000000, 0.0000000000000000, -0.0003939200000000 ] - [ 0.0005868000000000, 0.0000000000000000, 0.0001113000000000 ] - [ -0.0033178600000000, -0.0014085300000000, 0.0017229100000000 ] - [ -0.0033178600000000, 0.0014085300000000, 0.0017229100000000 ] - [ -0.0012187300000000, 0.0000000000000000, -0.0006703000000000 ] - [ -0.0005731300000000, 0.0000000000000000, -0.0000910400000000 ] - [ -0.0000738900000000, 0.0004209900000000, -0.0007275000000000 ] - [ -0.0000738900000000, -0.0004209900000000, -0.0007275000000000 ] - [ 0.0023948100000000, 0.0000000000000000, 0.0011289400000000 ] - [ 0.0005423500000000, 0.0000000000000000, 0.0001081400000000 ] - [ -0.0042836000000000, 0.0000000000000000, 0.0006996400000000 ] - [ -0.0003589500000000, 0.0000000000000000, -0.0001206000000000 ] - [ -0.0007589600000000, -0.0012950300000000, -0.0010053600000000 ] - [ -0.0007589600000000, 0.0012950300000000, -0.0010053600000000 ] - [ 0.0006793900000000, -0.0007159700000000, -0.0001975300000000 ] - [ 0.0006793900000000, 0.0007159700000000, -0.0001975300000000 ] - [ -0.0014794800000000, 0.0013268800000000, 0.0018851300000000 ] - [ -0.0014794800000000, -0.0013268800000000, 0.0018851300000000 ] - [ -0.0136157600000000, 0.0000000000000000, -0.0121976000000000 ] - [ -0.0015238900000000, 0.0000000000000000, -0.0005492800000000 ] - [ 0.0526262700000000, 0.0000000000000000, 0.0063825200000000 ] - [ 0.0023478300000000, 0.0000000000000000, 0.0003859400000000 ] - [ 0.0075402500000000, -0.0116113100000000, -0.0099514000000000 ] - [ -0.0004818200000000, 0.0004571800000000, 0.0001679300000000 ] - [ 0.0000522600000000, -0.0023343200000000, 0.0044394600000000 ] - [ 0.0001637200000000, 0.0003982500000000, 0.0003628000000000 ] - [ 0.0074810800000000, 0.0085157600000000, 0.0008355700000000 ] - [ -0.0000247500000000, -0.0008045500000000, -0.0001530200000000 ] - [ 0.0001673200000000, -0.0086642500000000, 0.0104610000000000 ] - [ -0.0007008600000000, 0.0003520700000000, -0.0002114600000000 ] - [ -0.0001466400000000, 0.0002035800000000, 0.0001858500000000 ] - [ -0.0001210100000000, -0.0002215900000000, 0.0009639500000000 ] - [ -0.0001210100000000, 0.0002215900000000, 0.0009639500000000 ] - [ -0.0001466400000000, -0.0002035800000000, 0.0001858500000000 ] - [ -0.0004306900000000, 0.0000592400000000, 0.0000175900000000 ] - [ -0.0006636900000000, 0.0000629500000000, 0.0002344600000000 ] - [ 0.0000623600000000, 0.0001735300000000, -0.0000843100000000 ] - [ 0.0001833000000000, -0.0001724400000000, -0.0006632900000000 ] - [ 0.0075402500000000, 0.0116113100000000, -0.0099514000000000 ] - [ -0.0004818200000000, -0.0004571800000000, 0.0001679300000000 ] - [ 0.0053746100000000, -0.0027684500000000, 0.0015195900000000 ] - [ 0.0006778400000000, 0.0003697400000000, 0.0001437400000000 ] - [ 0.0001673200000000, 0.0086642500000000, 0.0104610000000000 ] - [ -0.0007008600000000, -0.0003520700000000, -0.0002114600000000 ] - [ -0.0904441900000000, 0.0000000000000000, -0.0090912600000000 ] - [ -0.0012303300000000, 0.0000000000000000, -0.0000988200000000 ] - [ 0.0012255700000000, -0.0008312200000000, 0.0009871200000000 ] - [ 0.0003721000000000, -0.0000530500000000, -0.0000082600000000 ] - [ 0.0001910800000000, -0.0002910200000000, -0.0005525900000000 ] - [ 0.0015437600000000, 0.0024848600000000, -0.0036263900000000 ] - [ -0.0001075400000000, 0.0000678300000000, -0.0000640400000000 ] - [ -0.0002105900000000, 0.0002236000000000, -0.0002466800000000 ] - [ 0.0012255700000000, 0.0008312200000000, 0.0009871200000000 ] - [ 0.0003721000000000, 0.0000530500000000, -0.0000082600000000 ] - [ 0.0074810800000000, -0.0085157600000000, 0.0008355700000000 ] - [ -0.0000247500000000, 0.0008045500000000, -0.0001530200000000 ] - [ 0.0040840900000000, 0.0000000000000000, -0.0010116200000000 ] - [ 0.0009046500000000, 0.0000000000000000, -0.0002093300000000 ] - [ -0.0006636900000000, -0.0000629500000000, 0.0002344600000000 ] - [ -0.0004306900000000, -0.0000592400000000, 0.0000175900000000 ] - [ 0.0001238000000000, 0.0000651200000000, 0.0001350100000000 ] - [ 0.0001238000000000, -0.0000651200000000, 0.0001350100000000 ] - [ 0.0012459500000000, 0.0003924800000000, 0.0004535200000000 ] - [ 0.0005373300000000, 0.0001519400000000, 0.0002351200000000 ] - [ 0.0005373300000000, -0.0001519400000000, 0.0002351200000000 ] - [ 0.0012459500000000, -0.0003924800000000, 0.0004535200000000 ] - [ 0.0053746100000000, 0.0027684500000000, 0.0015195900000000 ] - [ 0.0006778400000000, -0.0003697400000000, 0.0001437400000000 ] - [ 0.0015437600000000, -0.0024848600000000, -0.0036263900000000 ] - [ 0.0001910800000000, 0.0002910200000000, -0.0005525900000000 ] - [ 0.0001833000000000, 0.0001724400000000, -0.0006632900000000 ] - [ 0.0000623600000000, -0.0001735300000000, -0.0000843100000000 ] - [ 0.0000522600000000, 0.0023343200000000, 0.0044394600000000 ] - [ 0.0001637200000000, -0.0003982500000000, 0.0003628000000000 ] - [ -0.0009872400000000, 0.0000274700000000, -0.0002671700000000 ] - [ -0.0009872400000000, -0.0000274700000000, -0.0002671700000000 ] - [ -0.0002105900000000, -0.0002236000000000, -0.0002466800000000 ] - [ -0.0001075400000000, -0.0000678300000000, -0.0000640400000000 ]- atom: 47 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0050292200000000, -0.0048834400000000, -0.0009234900000000 ] - [ -0.0050292200000000, 0.0048834400000000, -0.0009234900000000 ] - [ -0.0032607600000000, 0.0000000000000000, 0.0004691500000000 ] - [ -0.0007277100000000, 0.0000000000000000, -0.0000069200000000 ] - [ 0.0034568500000000, 0.0014346300000000, -0.0016336400000000 ] - [ 0.0034568500000000, -0.0014346300000000, -0.0016336400000000 ] - [ 0.0010817200000000, 0.0000000000000000, 0.0005608200000000 ] - [ 0.0004364900000000, 0.0000000000000000, -0.0000186700000000 ] - [ -0.0002512200000000, -0.0004215700000000, 0.0004338800000000 ] - [ -0.0002512200000000, 0.0004215700000000, 0.0004338800000000 ] - [ -0.0020940700000000, 0.0000000000000000, -0.0007973500000000 ] - [ -0.0002206300000000, 0.0000000000000000, 0.0001907400000000 ] - [ 0.0046215700000000, 0.0000000000000000, -0.0009776700000000 ] - [ 0.0006890400000000, 0.0000000000000000, -0.0001763800000000 ] - [ 0.0004260200000000, 0.0013045800000000, 0.0013118200000000 ] - [ 0.0004260200000000, -0.0013045800000000, 0.0013118200000000 ] - [ -0.0006759800000000, 0.0007171900000000, 0.0001832100000000 ] - [ -0.0006759800000000, -0.0007171900000000, 0.0001832100000000 ] - [ 0.0015158400000000, -0.0013202000000000, -0.0018795700000000 ] - [ 0.0015158400000000, 0.0013202000000000, -0.0018795700000000 ] - [ 0.0136318400000000, 0.0000000000000000, 0.0120790400000000 ] - [ 0.0015304100000000, 0.0000000000000000, 0.0005704700000000 ] - [ -0.0570899300000000, 0.0000000000000000, -0.0071922200000000 ] - [ -0.0024030600000000, 0.0000000000000000, -0.0003998300000000 ] - [ -0.0073579500000000, 0.0117496600000000, 0.0102474100000000 ] - [ 0.0007292000000000, -0.0005207000000000, -0.0000549500000000 ] - [ 0.0000115000000000, 0.0022248000000000, -0.0042934900000000 ] - [ -0.0000492200000000, -0.0004986700000000, -0.0002188800000000 ] - [ -0.0074567000000000, -0.0087582000000000, -0.0009965000000000 ] - [ 0.0001514000000000, 0.0007203900000000, 0.0000042300000000 ] - [ -0.0001710300000000, 0.0087400300000000, -0.0104607300000000 ] - [ 0.0006051100000000, -0.0003667200000000, 0.0003190000000000 ] - [ -0.0000924600000000, -0.0001436400000000, -0.0000718800000000 ] - [ -0.0001166900000000, 0.0002827500000000, -0.0008515200000000 ] - [ -0.0001166900000000, -0.0002827500000000, -0.0008515200000000 ] - [ -0.0000924600000000, 0.0001436400000000, -0.0000718800000000 ] - [ 0.0003120200000000, -0.0001561800000000, -0.0001684200000000 ] - [ 0.0005459400000000, -0.0001613300000000, -0.0003857600000000 ] - [ 0.0000419500000000, -0.0001581100000000, 0.0001931100000000 ] - [ -0.0000774000000000, 0.0001909800000000, 0.0007756200000000 ] - [ -0.0073579500000000, -0.0117496600000000, 0.0102474100000000 ] - [ 0.0007292000000000, 0.0005207000000000, -0.0000549500000000 ] - [ -0.0050852700000000, 0.0027767300000000, -0.0016073100000000 ] - [ -0.0004545900000000, -0.0003088800000000, -0.0002620200000000 ] - [ -0.0001710300000000, -0.0087400300000000, -0.0104607300000000 ] - [ 0.0006051100000000, 0.0003667200000000, 0.0003190000000000 ] - [ 0.0954723500000000, 0.0000000000000000, 0.0100665200000000 ] - [ 0.0016717400000000, 0.0000000000000000, 0.0003372900000000 ] - [ -0.0013361300000000, 0.0008409500000000, -0.0010854900000000 ] - [ -0.0004812800000000, 0.0000730900000000, -0.0000975400000000 ] - [ -0.0000973000000000, 0.0003057000000000, 0.0004587900000000 ] - [ -0.0014561100000000, -0.0024616600000000, 0.0035153300000000 ] - [ -0.0001351500000000, -0.0001300500000000, -0.0000494900000000 ] - [ -0.0000306600000000, -0.0002846100000000, 0.0001320400000000 ] - [ -0.0013361300000000, -0.0008409500000000, -0.0010854900000000 ] - [ -0.0004812800000000, -0.0000730900000000, -0.0000975400000000 ] - [ -0.0074567000000000, 0.0087582000000000, -0.0009965000000000 ] - [ 0.0001514000000000, -0.0007203900000000, 0.0000042300000000 ] - [ -0.0036739400000000, 0.0000000000000000, 0.0007887200000000 ] - [ -0.0004870800000000, 0.0000000000000000, -0.0000261300000000 ] - [ 0.0005459400000000, 0.0001613300000000, -0.0003857600000000 ] - [ 0.0003120200000000, 0.0001561800000000, -0.0001684200000000 ] - [ -0.0005492400000000, -0.0000666000000000, 0.0001008300000000 ] - [ -0.0005492400000000, 0.0000666000000000, 0.0001008300000000 ] - [ -0.0013784700000000, -0.0003031000000000, -0.0003122000000000 ] - [ -0.0006633800000000, -0.0000557800000000, -0.0000875100000000 ] - [ -0.0006633800000000, 0.0000557800000000, -0.0000875100000000 ] - [ -0.0013784700000000, 0.0003031000000000, -0.0003122000000000 ] - [ -0.0050852700000000, -0.0027767300000000, -0.0016073100000000 ] - [ -0.0004545900000000, 0.0003088800000000, -0.0002620200000000 ] - [ -0.0014561100000000, 0.0024616600000000, 0.0035153300000000 ] - [ -0.0000973000000000, -0.0003057000000000, 0.0004587900000000 ] - [ -0.0000774000000000, -0.0001909800000000, 0.0007756200000000 ] - [ 0.0000419500000000, 0.0001581100000000, 0.0001931100000000 ] - [ 0.0000115000000000, -0.0022248000000000, -0.0042934900000000 ] - [ -0.0000492200000000, 0.0004986700000000, -0.0002188800000000 ] - [ 0.0005606400000000, -0.0000271500000000, 0.0000313200000000 ] - [ 0.0005606400000000, 0.0000271500000000, 0.0000313200000000 ] - [ -0.0000306600000000, 0.0002846100000000, 0.0001320400000000 ] - [ -0.0001351500000000, 0.0001300500000000, -0.0000494900000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011511800000000, 0.0017806500000000, 0.0001603000000000 ] - [ -0.0009207500000000, 0.0023529900000000, -0.0002659500000000 ] - [ -0.0000631000000000, 0.0026000300000000, 0.0000403500000000 ] - [ -0.0000669700000000, -0.0014329800000000, 0.0000607600000000 ] - [ -0.0006618700000000, -0.0005885400000000, 0.0004871800000000 ] - [ 0.0007866700000000, -0.0005622500000000, -0.0003674600000000 ] - [ -0.0000701900000000, 0.0008972800000000, -0.0000562100000000 ] - [ -0.0000703600000000, -0.0007862200000000, -0.0000565200000000 ] - [ -0.0000363100000000, -0.0001403000000000, 0.0001592600000000 ] - [ -0.0002901400000000, -0.0001352900000000, -0.0004588100000000 ] - [ 0.0001626500000000, 0.0016495000000000, 0.0001609500000000 ] - [ 0.0001659500000000, -0.0006530800000000, 0.0001445300000000 ] - [ 0.0001580700000000, 0.0009862400000000, -0.0001511500000000 ] - [ 0.0001601300000000, -0.0007308900000000, -0.0001463200000000 ] - [ -0.0007056000000000, -0.0003258900000000, -0.0000809200000000 ] - [ 0.0003773300000000, -0.0003126300000000, 0.0003703500000000 ] - [ -0.0001462400000000, -0.0003307800000000, 0.0001404400000000 ] - [ 0.0001609900000000, -0.0003123400000000, -0.0001505900000000 ] - [ 0.0010992200000000, -0.0006458600000000, -0.0019698600000000 ] - [ -0.0010979200000000, -0.0006241100000000, 0.0019934900000000 ] - [ 0.0000055800000000, 0.0077423900000000, 0.0000169100000000 ] - [ -0.0000209500000000, -0.0043105100000000, -0.0000109000000000 ] - [ 0.0000000000000000, 0.0265419200000000, -0.0000080700000000 ] - [ 0.0000218200000000, -0.0046762900000000, -0.0000006100000000 ] - [ -0.0111963600000000, 0.0022004500000000, 0.0048084500000000 ] - [ 0.0007587100000000, 0.0014593500000000, 0.0003112500000000 ] - [ -0.0022755900000000, -0.0009904900000000, -0.0033570100000000 ] - [ 0.0007647300000000, 0.0012990300000000, 0.0008517300000000 ] - [ -0.0011715900000000, -0.0024242600000000, -0.0003273400000000 ] - [ 0.0001578300000000, 0.0004592600000000, -0.0000944600000000 ] - [ -0.0087188100000000, 0.0014272800000000, -0.0080610800000000 ] - [ 0.0006259500000000, 0.0014981700000000, 0.0001124400000000 ] - [ -0.0000935200000000, 0.0002857800000000, 0.0000952100000000 ] - [ -0.0001889300000000, -0.0001506600000000, -0.0002941700000000 ] - [ -0.0000497300000000, -0.0002056100000000, 0.0004144400000000 ] - [ -0.0001463500000000, 0.0002231100000000, 0.0000172800000000 ] - [ -0.0000725500000000, 0.0001620800000000, -0.0001522100000000 ] - [ -0.0000992200000000, -0.0002179400000000, 0.0001129500000000 ] - [ 0.0001129500000000, 0.0002441800000000, -0.0000862000000000 ] - [ -0.0000581500000000, -0.0001381200000000, 0.0004428800000000 ] - [ 0.0113284400000000, 0.0023114800000000, -0.0046530100000000 ] - [ -0.0005339500000000, 0.0015134700000000, -0.0001884200000000 ] - [ -0.0019401900000000, -0.0011346600000000, -0.0013812400000000 ] - [ 0.0011820700000000, 0.0015398400000000, 0.0008656400000000 ] - [ 0.0085332600000000, 0.0015002800000000, 0.0081063900000000 ] - [ -0.0007368900000000, 0.0015105100000000, -0.0000195500000000 ] - [ 0.0002296600000000, -0.0459649500000000, 0.0001195700000000 ] - [ 0.0001952100000000, 0.0044437100000000, 0.0001160500000000 ] - [ -0.0002271300000000, -0.0005110700000000, -0.0000709400000000 ] - [ -0.0000655400000000, 0.0004651100000000, -0.0000478700000000 ] - [ -0.0004675600000000, 0.0006143600000000, 0.0010379400000000 ] - [ 0.0015651900000000, 0.0003073100000000, -0.0023881300000000 ] - [ -0.0001372400000000, -0.0004035900000000, 0.0002497100000000 ] - [ -0.0001326100000000, 0.0004055400000000, -0.0004019400000000 ] - [ 0.0001268300000000, -0.0005288000000000, -0.0000356400000000 ] - [ -0.0000297000000000, 0.0004559000000000, -0.0000505900000000 ] - [ 0.0013392600000000, -0.0024010600000000, 0.0001855700000000 ] - [ -0.0000434600000000, 0.0005658900000000, -0.0000554200000000 ] - [ 0.0002172500000000, -0.0008145400000000, -0.0001206500000000 ] - [ 0.0002170000000000, 0.0006630100000000, -0.0001160600000000 ] - [ -0.0000206900000000, -0.0001175400000000, -0.0002628200000000 ] - [ -0.0000509300000000, 0.0002550100000000, 0.0000038700000000 ] - [ -0.0001461300000000, 0.0000316000000000, 0.0001208900000000 ] - [ -0.0002780700000000, 0.0000291600000000, 0.0001137600000000 ] - [ -0.0004022700000000, -0.0002348200000000, 0.0002250900000000 ] - [ 0.0002419300000000, 0.0003716400000000, -0.0000074700000000 ] - [ -0.0003600100000000, 0.0002786200000000, 0.0001529000000000 ] - [ 0.0002895700000000, -0.0003362300000000, -0.0000725600000000 ] - [ 0.0021920100000000, -0.0012113500000000, 0.0012708900000000 ] - [ -0.0009229700000000, 0.0014766600000000, -0.0009712500000000 ] - [ -0.0014592500000000, 0.0003054200000000, 0.0022712600000000 ] - [ 0.0005773800000000, 0.0005954700000000, -0.0011621500000000 ] - [ 0.0001608100000000, -0.0001504700000000, -0.0003421300000000 ] - [ -0.0000115500000000, 0.0002253200000000, 0.0001919600000000 ] - [ 0.0023976500000000, -0.0009124200000000, 0.0035227400000000 ] - [ -0.0006400600000000, 0.0013922600000000, -0.0006893500000000 ] - [ -0.0001876600000000, 0.0001181600000000, 0.0002937000000000 ] - [ -0.0002405500000000, 0.0001124600000000, -0.0005327000000000 ] - [ -0.0001054200000000, 0.0004668500000000, 0.0002849200000000 ] - [ -0.0001022600000000, -0.0003482000000000, -0.0003682800000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007116300000000, 0.0007830600000000, 0.0039816800000000 ] - [ 0.0007116300000000, -0.0007830600000000, 0.0039816800000000 ] - [ 0.0004688100000000, 0.0000000000000000, -0.0045837700000000 ] - [ -0.0001379800000000, 0.0000000000000000, -0.0002274300000000 ] - [ 0.0000931900000000, 0.0006917700000000, 0.0004973600000000 ] - [ 0.0000931900000000, -0.0006917700000000, 0.0004973600000000 ] - [ -0.0002727000000000, 0.0000000000000000, -0.0014243600000000 ] - [ -0.0000268800000000, 0.0000000000000000, -0.0006449000000000 ] - [ -0.0002161100000000, 0.0004823100000000, -0.0009762500000000 ] - [ -0.0002161100000000, -0.0004823100000000, -0.0009762500000000 ] - [ 0.0016726700000000, 0.0000000000000000, -0.0027311200000000 ] - [ 0.0002381700000000, 0.0000000000000000, 0.0000375600000000 ] - [ 0.0002878600000000, 0.0000000000000000, 0.0005475000000000 ] - [ 0.0001406800000000, 0.0000000000000000, 0.0001303200000000 ] - [ -0.0007198800000000, -0.0007048900000000, -0.0001154400000000 ] - [ -0.0007198800000000, 0.0007048900000000, -0.0001154400000000 ] - [ 0.0001421700000000, 0.0000558500000000, -0.0019420100000000 ] - [ 0.0001421700000000, -0.0000558500000000, -0.0019420100000000 ] - [ 0.0006157100000000, -0.0014740600000000, -0.0012758100000000 ] - [ 0.0006157100000000, 0.0014740600000000, -0.0012758100000000 ] - [ -0.0095638500000000, 0.0000000000000000, -0.0022561300000000 ] - [ -0.0002521200000000, 0.0000000000000000, 0.0001830000000000 ] - [ 0.0060063000000000, 0.0000000000000000, 0.0179399100000000 ] - [ 0.0001046000000000, 0.0000000000000000, 0.0015410100000000 ] - [ -0.0091592600000000, 0.0048304900000000, -0.0004125900000000 ] - [ 0.0000919900000000, -0.0004185700000000, -0.0003233700000000 ] - [ 0.0030619900000000, -0.0030344500000000, 0.0048523500000000 ] - [ 0.0001020500000000, 0.0002236400000000, -0.0000496500000000 ] - [ 0.0013853400000000, 0.0015037100000000, -0.0001000200000000 ] - [ 0.0000812800000000, -0.0001667000000000, -0.0003873800000000 ] - [ 0.0093754000000000, -0.0079706800000000, 0.0068396200000000 ] - [ -0.0000611100000000, 0.0004819200000000, -0.0003577700000000 ] - [ -0.0001051800000000, 0.0000085000000000, 0.0004106300000000 ] - [ 0.0000749800000000, -0.0003939100000000, 0.0011126900000000 ] - [ 0.0000749800000000, 0.0003939100000000, 0.0011126900000000 ] - [ -0.0001051800000000, -0.0000085000000000, 0.0004106300000000 ] - [ -0.0001173000000000, -0.0000901400000000, 0.0001958600000000 ] - [ -0.0003037900000000, 0.0000303800000000, 0.0008302500000000 ] - [ 0.0001213200000000, 0.0000050200000000, 0.0003514700000000 ] - [ 0.0000476700000000, 0.0003155700000000, 0.0007200600000000 ] - [ -0.0091592600000000, -0.0048304900000000, -0.0004125900000000 ] - [ 0.0000919900000000, 0.0004185700000000, -0.0003233700000000 ] - [ 0.0013385500000000, -0.0010410300000000, -0.0012390400000000 ] - [ 0.0000713100000000, 0.0001133500000000, -0.0002840600000000 ] - [ 0.0093754000000000, 0.0079706800000000, 0.0068396200000000 ] - [ -0.0000611100000000, -0.0004819200000000, -0.0003577700000000 ] - [ -0.0092557600000000, 0.0000000000000000, -0.0402982600000000 ] - [ -0.0000048700000000, 0.0000000000000000, -0.0000889400000000 ] - [ 0.0007698500000000, -0.0004339300000000, 0.0008108400000000 ] - [ -0.0000012800000000, 0.0001659700000000, 0.0001497100000000 ] - [ 0.0001580700000000, 0.0002856900000000, -0.0004346700000000 ] - [ -0.0016906300000000, -0.0019469800000000, 0.0012980700000000 ] - [ -0.0003011000000000, -0.0000737400000000, 0.0005757600000000 ] - [ -0.0001120600000000, -0.0003150500000000, 0.0004051500000000 ] - [ 0.0007698500000000, 0.0004339300000000, 0.0008108400000000 ] - [ -0.0000012800000000, -0.0001659700000000, 0.0001497100000000 ] - [ 0.0013853400000000, -0.0015037100000000, -0.0001000200000000 ] - [ 0.0000812800000000, 0.0001667000000000, -0.0003873800000000 ] - [ 0.0011167800000000, 0.0000000000000000, -0.0005032700000000 ] - [ 0.0003044400000000, 0.0000000000000000, -0.0001933600000000 ] - [ -0.0003037900000000, -0.0000303800000000, 0.0008302500000000 ] - [ -0.0001173000000000, 0.0000901400000000, 0.0001958600000000 ] - [ -0.0002303700000000, -0.0000039700000000, 0.0004248300000000 ] - [ -0.0002303700000000, 0.0000039700000000, 0.0004248300000000 ] - [ -0.0001026200000000, 0.0000997300000000, 0.0003879700000000 ] - [ -0.0001732400000000, -0.0001722000000000, 0.0001000700000000 ] - [ -0.0001732400000000, 0.0001722000000000, 0.0001000700000000 ] - [ -0.0001026200000000, -0.0000997300000000, 0.0003879700000000 ] - [ 0.0013385500000000, 0.0010410300000000, -0.0012390400000000 ] - [ 0.0000713100000000, -0.0001133500000000, -0.0002840600000000 ] - [ -0.0016906300000000, 0.0019469800000000, 0.0012980700000000 ] - [ 0.0001580700000000, -0.0002856900000000, -0.0004346700000000 ] - [ 0.0000476700000000, -0.0003155700000000, 0.0007200600000000 ] - [ 0.0001213200000000, -0.0000050200000000, 0.0003514700000000 ] - [ 0.0030619900000000, 0.0030344500000000, 0.0048523500000000 ] - [ 0.0001020500000000, -0.0002236400000000, -0.0000496500000000 ] - [ -0.0003616700000000, 0.0004121800000000, 0.0002398300000000 ] - [ -0.0003616700000000, -0.0004121800000000, 0.0002398300000000 ] - [ -0.0001120600000000, 0.0003150500000000, 0.0004051500000000 ] - [ -0.0003011000000000, 0.0000737400000000, 0.0005757600000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005634900000000, -0.0007559300000000, -0.0040827600000000 ] - [ -0.0005634900000000, 0.0007559300000000, -0.0040827600000000 ] - [ -0.0006020000000000, 0.0000000000000000, 0.0047084900000000 ] - [ 0.0000011800000000, 0.0000000000000000, 0.0003320300000000 ] - [ 0.0000354900000000, -0.0006945700000000, -0.0003779300000000 ] - [ 0.0000354900000000, 0.0006945700000000, -0.0003779300000000 ] - [ 0.0001326300000000, 0.0000000000000000, 0.0013103400000000 ] - [ -0.0001110800000000, 0.0000000000000000, 0.0005345500000000 ] - [ -0.0001124000000000, -0.0004771800000000, 0.0006751100000000 ] - [ -0.0001124000000000, 0.0004771800000000, 0.0006751100000000 ] - [ -0.0013277900000000, 0.0000000000000000, 0.0030150200000000 ] - [ 0.0000889600000000, 0.0000000000000000, 0.0002605600000000 ] - [ 0.0000300300000000, 0.0000000000000000, -0.0008487000000000 ] - [ 0.0001849700000000, 0.0000000000000000, -0.0004296300000000 ] - [ 0.0003942300000000, 0.0007033000000000, 0.0004061500000000 ] - [ 0.0003942300000000, -0.0007033000000000, 0.0004061500000000 ] - [ -0.0001214800000000, -0.0000513900000000, 0.0019300900000000 ] - [ -0.0001214800000000, 0.0000513900000000, 0.0019300900000000 ] - [ -0.0006043200000000, 0.0014840400000000, 0.0012852200000000 ] - [ -0.0006043200000000, -0.0014840400000000, 0.0012852200000000 ] - [ 0.0094634800000000, 0.0000000000000000, 0.0022717300000000 ] - [ 0.0002341500000000, 0.0000000000000000, -0.0001637100000000 ] - [ -0.0059263800000000, 0.0000000000000000, -0.0178641100000000 ] - [ -0.0001241100000000, 0.0000000000000000, -0.0015589000000000 ] - [ 0.0093369100000000, -0.0048474700000000, 0.0004865200000000 ] - [ 0.0001474000000000, 0.0003588800000000, 0.0004369900000000 ] - [ -0.0028895700000000, 0.0028683000000000, -0.0046088500000000 ] - [ 0.0000181000000000, -0.0003166300000000, 0.0001955200000000 ] - [ -0.0012277600000000, -0.0015523200000000, -0.0000505200000000 ] - [ 0.0000397600000000, 0.0000702200000000, 0.0002381900000000 ] - [ -0.0096488300000000, 0.0080975400000000, -0.0068080800000000 ] - [ -0.0000411600000000, -0.0004988700000000, 0.0004643200000000 ] - [ -0.0001343400000000, 0.0000518500000000, -0.0002972700000000 ] - [ -0.0003158900000000, 0.0004555600000000, -0.0009989000000000 ] - [ -0.0003158900000000, -0.0004555600000000, -0.0009989000000000 ] - [ -0.0001343400000000, -0.0000518500000000, -0.0002972700000000 ] - [ -0.0000038400000000, -0.0000072500000000, -0.0003469800000000 ] - [ 0.0001785500000000, -0.0001227700000000, -0.0009791200000000 ] - [ -0.0000197200000000, 0.0000104500000000, -0.0002498900000000 ] - [ 0.0000543200000000, -0.0002974000000000, -0.0006178300000000 ] - [ 0.0093369100000000, 0.0048474700000000, 0.0004865200000000 ] - [ 0.0001474000000000, -0.0003588800000000, 0.0004369900000000 ] - [ -0.0010956100000000, 0.0010945100000000, 0.0011120500000000 ] - [ 0.0001648700000000, -0.0000534800000000, 0.0001663900000000 ] - [ -0.0096488300000000, -0.0080975400000000, -0.0068080800000000 ] - [ -0.0000411600000000, 0.0004988700000000, 0.0004643200000000 ] - [ 0.0098960100000000, 0.0000000000000000, 0.0405735100000000 ] - [ 0.0004322500000000, 0.0000000000000000, 0.0003256300000000 ] - [ -0.0008651400000000, 0.0004463400000000, -0.0009134000000000 ] - [ -0.0001015000000000, -0.0001483800000000, -0.0002570200000000 ] - [ -0.0000586300000000, -0.0002731800000000, 0.0003342200000000 ] - [ 0.0018136100000000, 0.0019848000000000, -0.0014173000000000 ] - [ 0.0000633800000000, 0.0000108600000000, -0.0006894500000000 ] - [ -0.0001272400000000, 0.0002558100000000, -0.0005218300000000 ] - [ -0.0008651400000000, -0.0004463400000000, -0.0009134000000000 ] - [ -0.0001015000000000, 0.0001483800000000, -0.0002570200000000 ] - [ -0.0012277600000000, 0.0015523200000000, -0.0000505200000000 ] - [ 0.0000397600000000, -0.0000702200000000, 0.0002381900000000 ] - [ -0.0006827100000000, 0.0000000000000000, 0.0002609800000000 ] - [ 0.0001220800000000, 0.0000000000000000, -0.0000446800000000 ] - [ 0.0001785500000000, 0.0001227700000000, -0.0009791200000000 ] - [ -0.0000038400000000, 0.0000072500000000, -0.0003469800000000 ] - [ -0.0001952500000000, 0.0000030400000000, -0.0001900400000000 ] - [ -0.0001952500000000, -0.0000030400000000, -0.0001900400000000 ] - [ -0.0000155900000000, -0.0000039500000000, -0.0002368100000000 ] - [ 0.0000528700000000, 0.0002680900000000, 0.0000490900000000 ] - [ 0.0000528700000000, -0.0002680900000000, 0.0000490900000000 ] - [ -0.0000155900000000, 0.0000039500000000, -0.0002368100000000 ] - [ -0.0010956100000000, -0.0010945100000000, 0.0011120500000000 ] - [ 0.0001648700000000, 0.0000534800000000, 0.0001663900000000 ] - [ 0.0018136100000000, -0.0019848000000000, -0.0014173000000000 ] - [ -0.0000586300000000, 0.0002731800000000, 0.0003342200000000 ] - [ 0.0000543200000000, 0.0002974000000000, -0.0006178300000000 ] - [ -0.0000197200000000, -0.0000104500000000, -0.0002498900000000 ] - [ -0.0028895700000000, -0.0028683000000000, -0.0046088500000000 ] - [ 0.0000181000000000, 0.0003166300000000, 0.0001955200000000 ] - [ -0.0000635700000000, -0.0004143200000000, -0.0004774300000000 ] - [ -0.0000635700000000, 0.0004143200000000, -0.0004774300000000 ] - [ -0.0001272400000000, -0.0002558100000000, -0.0005218300000000 ] - [ 0.0000633800000000, -0.0000108600000000, -0.0006894500000000 ]