# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6d9c63d-955f-43ae-a828-72cf30d8b7a7/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 K3Sm(AsS4)2 / C2/c (15) / materials id 560964](https://mdr.nims.go.jp/datasets/0fa5a398-2f55-4360-a8fa-1ca8ccfdc49c) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.176283125000000, -9.418703474999999, -0.015277070000000 ] # a - [ 5.176283125000000, 9.418703474999999, -0.015277070000000 ] # b - [ -4.131865520000000, 0.000000000000000, 7.933796160000000 ] # c points: - symbol: K # 1 coordinates: [ 0.004586700000000, 0.995413300000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.741727260000000, 0.258272740000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 4 coordinates: [ 0.258272740000000, 0.741727260000000, 0.750000000000000 ] mass: 39.098300 - symbol: K # 5 coordinates: [ 0.995413300000000, 0.004586700000000, 0.250000000000000 ] mass: 39.098300 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: Sm # 7 coordinates: [ 0.243198280000000, 0.756801720000000, 0.250000000000000 ] mass: 150.360000 - symbol: Sm # 8 coordinates: [ 0.756801720000000, 0.243198280000000, 0.750000000000000 ] mass: 150.360000 - symbol: As # 9 coordinates: [ 0.092862230000000, 0.340885830000000, 0.100823940000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.340885830000000, 0.092862230000000, 0.600823940000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.659114170000000, 0.907137770000000, 0.399176060000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.907137770000000, 0.659114170000000, 0.899176060000000 ] mass: 74.921600 - symbol: S # 13 coordinates: [ 0.734970800000000, 0.759087700000000, 0.373371110000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.161203270000000, 0.873329210000000, 0.025906880000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.505848240000000, 0.861717300000000, 0.155810470000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.759087700000000, 0.734970800000000, 0.873371110000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.873329210000000, 0.161203270000000, 0.525906880000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.861717300000000, 0.505848240000000, 0.655810470000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.527999260000000, 0.874989820000000, 0.559789050000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.874989820000000, 0.527999260000000, 0.059789050000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.494151760000000, 0.138282700000000, 0.844189530000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.472000740000000, 0.125010180000000, 0.440210950000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.125010180000000, 0.472000740000000, 0.940210950000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.138282700000000, 0.494151760000000, 0.344189530000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.265029200000000, 0.240912300000000, 0.626628890000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.240912300000000, 0.265029200000000, 0.126628890000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.126670790000000, 0.838796730000000, 0.474093120000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.838796730000000, 0.126670790000000, 0.974093120000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.096743105921777, -0.053085862754587, 0.050383132562848 ] # a* - [ 0.096743105921777, 0.053085862754587, 0.050383132562848 ] # b* - [ 0.000372571004190, 0.000000000000000, 0.126237099250854 ] # c*unit_cell: lattice: - [ 10.352566250000001, 0.000000000000000, -0.030554140000000 ] # a - [ 0.000000000000000, 18.837406949999998, 0.000000000000000 ] # b - [ -4.131865520000000, 0.000000000000000, 7.933796160000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.495413300000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.258272740000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.500000000000000, 0.241727260000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.004586700000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.995413300000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.758272740000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.741727260000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 4 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.504586700000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 6 - symbol: Sm # 13 coordinates: [ 0.500000000000000, 0.256801720000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.000000000000000, 0.243198280000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 14 - symbol: Sm # 15 coordinates: [ 0.000000000000000, 0.756801720000000, 0.250000000000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 16 coordinates: [ 0.500000000000000, 0.743198280000000, 0.750000000000000 ] mass: 150.360000 reduced_to: 14 - symbol: As # 17 coordinates: [ 0.216874030000000, 0.124011800000000, 0.100823940000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.716874030000000, 0.375988200000000, 0.600823940000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.783125970000000, 0.124011800000000, 0.399176060000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.283125970000000, 0.375988200000000, 0.899176060000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.716874030000000, 0.624011800000000, 0.100823940000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 22 coordinates: [ 0.216874030000000, 0.875988200000000, 0.600823940000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 23 coordinates: [ 0.283125970000000, 0.624011800000000, 0.399176060000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 24 coordinates: [ 0.783125970000000, 0.875988200000000, 0.899176060000000 ] mass: 74.921600 reduced_to: 20 - symbol: S # 25 coordinates: [ 0.747029250000000, 0.012058450000000, 0.373371110000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.517266240000000, 0.356062970000000, 0.025906880000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.683782770000000, 0.177934530000000, 0.155810470000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.247029250000000, 0.487941550000000, 0.873371110000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.017266240000000, 0.143937030000000, 0.525906880000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.183782770000000, 0.322065470000000, 0.655810470000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.701494540000000, 0.173495280000000, 0.559789050000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.201494540000000, 0.326504720000000, 0.059789050000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.816217230000000, 0.322065470000000, 0.844189530000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.798505460000000, 0.326504720000000, 0.440210950000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.298505460000000, 0.173495280000000, 0.940210950000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.316217230000000, 0.177934530000000, 0.344189530000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.752970750000000, 0.487941550000000, 0.626628890000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.252970750000000, 0.012058450000000, 0.126628890000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.482733760000000, 0.356062970000000, 0.474093120000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.982733760000000, 0.143937030000000, 0.974093120000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.247029250000000, 0.512058450000000, 0.373371110000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.017266240000000, 0.856062970000000, 0.025906880000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 43 coordinates: [ 0.183782770000000, 0.677934530000000, 0.155810470000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.747029250000000, 0.987941550000000, 0.873371110000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 45 coordinates: [ 0.517266240000000, 0.643937030000000, 0.525906880000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.683782770000000, 0.822065470000000, 0.655810470000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 47 coordinates: [ 0.201494540000000, 0.673495280000000, 0.559789050000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.701494540000000, 0.826504720000000, 0.059789050000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 49 coordinates: [ 0.316217230000000, 0.822065470000000, 0.844189530000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.298505460000000, 0.826504720000000, 0.440210950000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 51 coordinates: [ 0.798505460000000, 0.673495280000000, 0.940210950000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.816217230000000, 0.677934530000000, 0.344189530000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 53 coordinates: [ 0.252970750000000, 0.987941550000000, 0.626628890000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.752970750000000, 0.512058450000000, 0.126628890000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 55 coordinates: [ 0.982733760000000, 0.856062970000000, 0.474093120000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.482733760000000, 0.643937030000000, 0.974093120000000 ] mass: 32.065000 reduced_to: 40supercell: lattice: - [ 10.352566250000001, 0.000000000000000, -0.030554140000000 ] # a - [ 0.000000000000000, 18.837406949999998, 0.000000000000000 ] # b - [ -8.263731040000000, 0.000000000000000, 15.867592320000000 ] # c points: - symbol: K # 1 coordinates: [ 0.500000000000000, 0.495413300000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.500000000000000, 0.495413300000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.000000000000000, 0.258272740000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 4 coordinates: [ 0.000000000000000, 0.258272740000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.500000000000000, 0.241727260000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.241727260000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 9 coordinates: [ 0.000000000000000, 0.004586700000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 10 coordinates: [ 0.000000000000000, 0.004586700000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 13 coordinates: [ 0.000000000000000, 0.995413300000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 14 coordinates: [ 0.000000000000000, 0.995413300000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 15 coordinates: [ 0.500000000000000, 0.758272740000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 16 coordinates: [ 0.500000000000000, 0.758272740000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 3 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.741727260000000, 0.375000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 20 coordinates: [ 0.000000000000000, 0.741727260000000, 0.875000000000000 ] mass: 39.098300 reduced_to: 7 - symbol: K # 21 coordinates: [ 0.500000000000000, 0.504586700000000, 0.125000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 22 coordinates: [ 0.500000000000000, 0.504586700000000, 0.625000000000000 ] mass: 39.098300 reduced_to: 9 - symbol: K # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: K # 24 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 11 - symbol: Sm # 25 coordinates: [ 0.500000000000000, 0.256801720000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 26 coordinates: [ 0.500000000000000, 0.256801720000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 27 coordinates: [ 0.000000000000000, 0.243198280000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 28 coordinates: [ 0.000000000000000, 0.243198280000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 29 coordinates: [ 0.000000000000000, 0.756801720000000, 0.125000000000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 30 coordinates: [ 0.000000000000000, 0.756801720000000, 0.625000000000000 ] mass: 150.360000 reduced_to: 25 - symbol: Sm # 31 coordinates: [ 0.500000000000000, 0.743198280000000, 0.375000000000000 ] mass: 150.360000 reduced_to: 27 - symbol: Sm # 32 coordinates: [ 0.500000000000000, 0.743198280000000, 0.875000000000000 ] mass: 150.360000 reduced_to: 27 - symbol: As # 33 coordinates: [ 0.216874030000000, 0.124011800000000, 0.050411970000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.216874030000000, 0.124011800000000, 0.550411970000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.716874030000000, 0.375988200000000, 0.300411970000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.716874030000000, 0.375988200000000, 0.800411970000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 37 coordinates: [ 0.783125970000000, 0.124011800000000, 0.199588030000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.783125970000000, 0.124011800000000, 0.699588030000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.283125970000000, 0.375988200000000, 0.449588030000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.283125970000000, 0.375988200000000, 0.949588030000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 41 coordinates: [ 0.716874030000000, 0.624011800000000, 0.050411970000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 42 coordinates: [ 0.716874030000000, 0.624011800000000, 0.550411970000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 43 coordinates: [ 0.216874030000000, 0.875988200000000, 0.300411970000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 44 coordinates: [ 0.216874030000000, 0.875988200000000, 0.800411970000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 45 coordinates: [ 0.283125970000000, 0.624011800000000, 0.199588030000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 46 coordinates: [ 0.283125970000000, 0.624011800000000, 0.699588030000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 47 coordinates: [ 0.783125970000000, 0.875988200000000, 0.449588030000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 48 coordinates: [ 0.783125970000000, 0.875988200000000, 0.949588030000000 ] mass: 74.921600 reduced_to: 39 - symbol: S # 49 coordinates: [ 0.747029250000000, 0.012058450000000, 0.186685555000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.747029250000000, 0.012058450000000, 0.686685555000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.517266240000000, 0.356062970000000, 0.012953440000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.517266240000000, 0.356062970000000, 0.512953440000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 53 coordinates: [ 0.683782770000000, 0.177934530000000, 0.077905235000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.683782770000000, 0.177934530000000, 0.577905235000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.247029250000000, 0.487941550000000, 0.436685555000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.247029250000000, 0.487941550000000, 0.936685555000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.017266240000000, 0.143937030000000, 0.262953440000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.017266240000000, 0.143937030000000, 0.762953440000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.183782770000000, 0.322065470000000, 0.327905235000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.183782770000000, 0.322065470000000, 0.827905235000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 61 coordinates: [ 0.701494540000000, 0.173495280000000, 0.279894525000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.701494540000000, 0.173495280000000, 0.779894525000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.201494540000000, 0.326504720000000, 0.029894525000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.201494540000000, 0.326504720000000, 0.529894525000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 65 coordinates: [ 0.816217230000000, 0.322065470000000, 0.422094765000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.816217230000000, 0.322065470000000, 0.922094765000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.798505460000000, 0.326504720000000, 0.220105475000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.798505460000000, 0.326504720000000, 0.720105475000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.298505460000000, 0.173495280000000, 0.470105475000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.298505460000000, 0.173495280000000, 0.970105475000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.316217230000000, 0.177934530000000, 0.172094765000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.316217230000000, 0.177934530000000, 0.672094765000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 73 coordinates: [ 0.752970750000000, 0.487941550000000, 0.313314445000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.752970750000000, 0.487941550000000, 0.813314445000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.252970750000000, 0.012058450000000, 0.063314445000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.252970750000000, 0.012058450000000, 0.563314445000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 77 coordinates: [ 0.482733760000000, 0.356062970000000, 0.237046560000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.482733760000000, 0.356062970000000, 0.737046560000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.982733760000000, 0.143937030000000, 0.487046560000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.982733760000000, 0.143937030000000, 0.987046560000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.247029250000000, 0.512058450000000, 0.186685555000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.247029250000000, 0.512058450000000, 0.686685555000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.017266240000000, 0.856062970000000, 0.012953440000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 84 coordinates: [ 0.017266240000000, 0.856062970000000, 0.512953440000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 85 coordinates: [ 0.183782770000000, 0.677934530000000, 0.077905235000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 86 coordinates: [ 0.183782770000000, 0.677934530000000, 0.577905235000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 87 coordinates: [ 0.747029250000000, 0.987941550000000, 0.436685555000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 88 coordinates: [ 0.747029250000000, 0.987941550000000, 0.936685555000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 89 coordinates: [ 0.517266240000000, 0.643937030000000, 0.262953440000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.517266240000000, 0.643937030000000, 0.762953440000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.683782770000000, 0.822065470000000, 0.327905235000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 92 coordinates: [ 0.683782770000000, 0.822065470000000, 0.827905235000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 93 coordinates: [ 0.201494540000000, 0.673495280000000, 0.279894525000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 94 coordinates: [ 0.201494540000000, 0.673495280000000, 0.779894525000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 95 coordinates: [ 0.701494540000000, 0.826504720000000, 0.029894525000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 96 coordinates: [ 0.701494540000000, 0.826504720000000, 0.529894525000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 97 coordinates: [ 0.316217230000000, 0.822065470000000, 0.422094765000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.316217230000000, 0.822065470000000, 0.922094765000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.298505460000000, 0.826504720000000, 0.220105475000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 100 coordinates: [ 0.298505460000000, 0.826504720000000, 0.720105475000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 101 coordinates: [ 0.798505460000000, 0.673495280000000, 0.470105475000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.798505460000000, 0.673495280000000, 0.970105475000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.816217230000000, 0.677934530000000, 0.172094765000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 104 coordinates: [ 0.816217230000000, 0.677934530000000, 0.672094765000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 105 coordinates: [ 0.252970750000000, 0.987941550000000, 0.313314445000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.252970750000000, 0.987941550000000, 0.813314445000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.752970750000000, 0.512058450000000, 0.063314445000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 108 coordinates: [ 0.752970750000000, 0.512058450000000, 0.563314445000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 109 coordinates: [ 0.982733760000000, 0.856062970000000, 0.237046560000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.982733760000000, 0.856062970000000, 0.737046560000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.482733760000000, 0.643937030000000, 0.487046560000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 112 coordinates: [ 0.482733760000000, 0.643937030000000, 0.987046560000000 ] mass: 32.065000 reduced_to: 79displacements:- atom: 1 displacement: [ 0.0099999564476836, 0.0000000000000000, -0.0000295134618720 ] forces: - [ -0.0171821300000000, -0.0004694400000000, -0.0020526200000000 ] - [ 0.0000259000000000, -0.0004951100000000, -0.0000571400000000 ] - [ 0.0001121700000000, -0.0000900600000000, 0.0001013800000000 ] - [ 0.0001113000000000, -0.0002093200000000, 0.0001022200000000 ] - [ 0.0000018100000000, -0.0000361000000000, -0.0000295100000000 ] - [ -0.0000361900000000, 0.0000341200000000, 0.0000099000000000 ] - [ -0.0004170000000000, 0.0001507300000000, 0.0001564900000000 ] - [ 0.0000333300000000, 0.0001495700000000, -0.0000985600000000 ] - [ 0.0000108000000000, 0.0004603100000000, 0.0000055500000000 ] - [ 0.0000108200000000, 0.0005298500000000, 0.0000055900000000 ] - [ -0.0000362400000000, -0.0000346300000000, 0.0000102300000000 ] - [ 0.0000017300000000, 0.0000358200000000, -0.0000293500000000 ] - [ 0.0000384600000000, -0.0004957300000000, 0.0000311000000000 ] - [ -0.0000162600000000, -0.0004954500000000, -0.0000245000000000 ] - [ 0.0000013700000000, -0.0001211600000000, -0.0000520500000000 ] - [ 0.0000018400000000, -0.0001787200000000, -0.0000526500000000 ] - [ 0.0000524400000000, 0.0000329200000000, 0.0001287600000000 ] - [ 0.0015783100000000, -0.0000035700000000, 0.0007292900000000 ] - [ 0.0001701000000000, 0.0001498000000000, -0.0000338200000000 ] - [ 0.0000121100000000, 0.0001493900000000, 0.0000629900000000 ] - [ -0.0001154400000000, 0.0006515700000000, -0.0008590300000000 ] - [ -0.0001134400000000, 0.0003399700000000, -0.0008567100000000 ] - [ 0.0015664000000000, 0.0000044700000000, 0.0007209500000000 ] - [ 0.0000520400000000, -0.0000323900000000, 0.0001278800000000 ] - [ 0.0000548700000000, -0.0010821100000000, -0.0005357000000000 ] - [ 0.0000561800000000, -0.0001117300000000, -0.0005357300000000 ] - [ 0.0013987800000000, 0.0005958800000000, 0.0003634900000000 ] - [ -0.0001159100000000, 0.0005975000000000, -0.0001823900000000 ] - [ 0.0002431100000000, -0.0007689200000000, 0.0002678100000000 ] - [ 0.0002424000000000, -0.0004265800000000, 0.0002687100000000 ] - [ -0.0007552100000000, 0.0005936900000000, 0.0003315200000000 ] - [ 0.0000190500000000, 0.0005973500000000, -0.0000091200000000 ] - [ 0.0014195800000000, 0.0005088800000000, -0.0008996600000000 ] - [ 0.0017162200000000, 0.0007625100000000, -0.0006310500000000 ] - [ 0.0028967000000000, -0.0055160800000000, -0.0022712700000000 ] - [ 0.0013566600000000, -0.0006244200000000, -0.0009715700000000 ] - [ -0.0011901000000000, 0.0003560300000000, 0.0009164800000000 ] - [ -0.0014865700000000, 0.0006085600000000, 0.0006473300000000 ] - [ -0.0000215900000000, 0.0043667000000000, -0.0007055900000000 ] - [ -0.0015502800000000, -0.0004958600000000, 0.0005755400000000 ] - [ 0.0014794400000000, 0.0006747700000000, -0.0007913800000000 ] - [ -0.0003590600000000, 0.0027358800000000, -0.0003737900000000 ] - [ 0.0014655000000000, -0.0006540400000000, -0.0007284400000000 ] - [ 0.0015008600000000, -0.0005465100000000, -0.0007186800000000 ] - [ -0.0032562800000000, -0.0016312200000000, 0.0011770800000000 ] - [ -0.0014277100000000, 0.0004419600000000, 0.0007569400000000 ] - [ -0.0014400400000000, -0.0004616600000000, 0.0008169500000000 ] - [ -0.0014039300000000, -0.0005652600000000, 0.0008288300000000 ] - [ -0.0001688200000000, -0.0000661600000000, 0.0001482800000000 ] - [ -0.0001073000000000, -0.0002264900000000, 0.0001981200000000 ] - [ -0.0007871300000000, 0.0011409000000000, -0.0007032200000000 ] - [ -0.0005820600000000, 0.0003500900000000, -0.0004070000000000 ] - [ 0.0020759400000000, 0.0006828200000000, 0.0002548700000000 ] - [ 0.0022449100000000, 0.0003969100000000, 0.0002912700000000 ] - [ 0.0044980700000000, -0.0012397000000000, -0.0009503700000000 ] - [ -0.0000353100000000, 0.0000851200000000, 0.0002075700000000 ] - [ -0.0009877400000000, -0.0011610400000000, -0.0009651600000000 ] - [ -0.0007655400000000, -0.0011711000000000, -0.0008098300000000 ] - [ 0.0015562700000000, -0.0016876600000000, -0.0000073900000000 ] - [ 0.0022111500000000, -0.0004151200000000, 0.0003207700000000 ] - [ 0.0024182500000000, -0.0005561700000000, -0.0020086600000000 ] - [ 0.0026645500000000, -0.0006868500000000, -0.0018564900000000 ] - [ 0.0026858400000000, 0.0006360700000000, -0.0017831600000000 ] - [ 0.0020726300000000, -0.0002817400000000, -0.0016384100000000 ] - [ -0.0028157700000000, 0.0007749600000000, -0.0003940300000000 ] - [ -0.0021601400000000, -0.0005035200000000, -0.0000681100000000 ] - [ -0.0031100000000000, 0.0015836100000000, 0.0022637900000000 ] - [ -0.0024970800000000, 0.0006635600000000, 0.0021184300000000 ] - [ -0.0027645200000000, -0.0007439100000000, 0.0018922000000000 ] - [ -0.0025177800000000, -0.0006129400000000, 0.0020445000000000 ] - [ -0.0021263500000000, 0.0005225100000000, -0.0000957700000000 ] - [ -0.0022956700000000, 0.0002361000000000, -0.0001343000000000 ] - [ 0.0049613000000000, 0.0015354600000000, -0.0013628400000000 ] - [ 0.0001801700000000, 0.0002197900000000, -0.0001225000000000 ] - [ 0.0001084700000000, -0.0000793800000000, -0.0001317500000000 ] - [ 0.0000467100000000, -0.0002392000000000, -0.0001819000000000 ] - [ 0.0010419300000000, 0.0020222200000000, 0.0013212300000000 ] - [ 0.0008312900000000, 0.0012301500000000, 0.0010254600000000 ] - [ 0.0006302300000000, -0.0012097900000000, 0.0007622600000000 ] - [ 0.0008522200000000, -0.0012002200000000, 0.0009183800000000 ] - [ 0.0014114400000000, 0.0003520900000000, 0.0029744700000000 ] - [ -0.0002256400000000, -0.0000849100000000, 0.0002030300000000 ] - [ -0.0008185700000000, 0.0012263500000000, -0.0009164500000000 ] - [ -0.0008385800000000, 0.0011230000000000, -0.0008682500000000 ] - [ 0.0023765800000000, 0.0008031400000000, 0.0002338600000000 ] - [ 0.0020709200000000, 0.0005348400000000, 0.0002112800000000 ] - [ -0.0000993200000000, 0.0001133900000000, 0.0001474300000000 ] - [ -0.0001287300000000, 0.0001801100000000, 0.0001623300000000 ] - [ 0.0005474800000000, -0.0006785400000000, -0.0010490300000000 ] - [ -0.0008318800000000, -0.0011578700000000, -0.0008397900000000 ] - [ 0.0022307400000000, -0.0004953700000000, 0.0002076400000000 ] - [ 0.0021769100000000, -0.0004690400000000, 0.0001811500000000 ] - [ 0.0027492300000000, -0.0000413500000000, -0.0024422700000000 ] - [ 0.0025470400000000, -0.0006037800000000, -0.0019488700000000 ] - [ 0.0025460900000000, 0.0006646400000000, -0.0019755500000000 ] - [ 0.0026963800000000, 0.0005253700000000, -0.0020134500000000 ] - [ -0.0021409600000000, -0.0004220000000000, -0.0001821500000000 ] - [ -0.0021943300000000, -0.0004495100000000, -0.0002073900000000 ] - [ -0.0024872700000000, 0.0007739900000000, 0.0018884100000000 ] - [ -0.0026364800000000, 0.0006352800000000, 0.0019259500000000 ] - [ -0.0024308000000000, -0.0012595800000000, 0.0014558200000000 ] - [ -0.0026367200000000, -0.0006969200000000, 0.0019528900000000 ] - [ -0.0023005200000000, 0.0003827400000000, -0.0001775700000000 ] - [ -0.0019940500000000, 0.0001183900000000, -0.0001544600000000 ] - [ 0.0001164900000000, 0.0001927800000000, -0.0001826000000000 ] - [ 0.0000873100000000, 0.0001260000000000, -0.0001676100000000 ] - [ -0.0000103000000000, -0.0002207600000000, -0.0001263000000000 ] - [ 0.0016205700000000, -0.0006521800000000, 0.0026700800000000 ] - [ 0.0007802500000000, 0.0012489600000000, 0.0008604000000000 ] - [ 0.0008005900000000, 0.0011453900000000, 0.0008123500000000 ] - [ 0.0021632900000000, -0.0016819700000000, 0.0006869100000000 ] - [ 0.0007872200000000, -0.0012141100000000, 0.0008888600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0082029900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007025100000000, 0.0000000000000000 ] - [ -0.0000227500000000, -0.0000828500000000, 0.0001986600000000 ] - [ 0.0000227500000000, -0.0000828500000000, -0.0001986600000000 ] - [ -0.0000306500000000, 0.0001685900000000, 0.0000925400000000 ] - [ -0.0000780200000000, 0.0002623000000000, 0.0001224800000000 ] - [ 0.0000000000000000, 0.0012703500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001669800000000, 0.0000000000000000 ] - [ -0.0000347700000000, 0.0007310800000000, -0.0000209300000000 ] - [ 0.0000347700000000, 0.0007310800000000, 0.0000209300000000 ] - [ 0.0000780200000000, 0.0002623000000000, -0.0001224800000000 ] - [ 0.0000306500000000, 0.0001685900000000, -0.0000925400000000 ] - [ 0.0000000000000000, -0.0002064800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003123500000000, 0.0000000000000000 ] - [ 0.0001439900000000, 0.0000656000000000, -0.0002206000000000 ] - [ -0.0001439900000000, 0.0000656000000000, 0.0002206000000000 ] - [ -0.0000120300000000, -0.0002118100000000, -0.0001780400000000 ] - [ 0.0002294900000000, -0.0005088800000000, -0.0002419700000000 ] - [ 0.0000000000000000, 0.0002086900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002218400000000, 0.0000000000000000 ] - [ 0.0001547900000000, -0.0001223300000000, 0.0000170100000000 ] - [ -0.0001547900000000, -0.0001223300000000, -0.0000170100000000 ] - [ -0.0002294900000000, -0.0005088800000000, 0.0002419700000000 ] - [ 0.0000120300000000, -0.0002118100000000, 0.0001780400000000 ] - [ -0.0002387700000000, 0.0001909000000000, 0.0009428000000000 ] - [ 0.0002387700000000, 0.0001909000000000, -0.0009428000000000 ] - [ 0.0000000000000000, 0.0014734100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006486800000000, 0.0000000000000000 ] - [ -0.0003722000000000, -0.0001315600000000, -0.0005018100000000 ] - [ 0.0003722000000000, -0.0001315600000000, 0.0005018100000000 ] - [ 0.0000000000000000, 0.0031758600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006937000000000, 0.0000000000000000 ] - [ 0.0014796500000000, 0.0010306100000000, -0.0005241500000000 ] - [ 0.0014788800000000, 0.0010973900000000, -0.0009971400000000 ] - [ -0.0020843200000000, -0.0010484300000000, -0.0002204500000000 ] - [ 0.0013739100000000, -0.0011069000000000, -0.0009817600000000 ] - [ -0.0014788800000000, 0.0010973900000000, 0.0009971400000000 ] - [ -0.0014796500000000, 0.0010306100000000, 0.0005241500000000 ] - [ 0.0020843200000000, -0.0010484300000000, 0.0002204500000000 ] - [ -0.0013739100000000, -0.0011069000000000, 0.0009817600000000 ] - [ 0.0015019400000000, -0.0000002800000000, -0.0009456600000000 ] - [ 0.0034601000000000, 0.0005537500000000, 0.0029993500000000 ] - [ 0.0013141900000000, 0.0000864200000000, -0.0008730200000000 ] - [ 0.0015307500000000, -0.0001627900000000, -0.0006905500000000 ] - [ -0.0034601000000000, 0.0005537500000000, -0.0029993500000000 ] - [ -0.0015019400000000, -0.0000002800000000, 0.0009456600000000 ] - [ -0.0013141900000000, 0.0000864200000000, 0.0008730200000000 ] - [ -0.0015307500000000, -0.0001627900000000, 0.0006905500000000 ] - [ -0.0001722900000000, -0.0006023400000000, 0.0000794600000000 ] - [ -0.0001475400000000, -0.0004942500000000, 0.0001873500000000 ] - [ -0.0007830700000000, 0.0013995000000000, -0.0010982600000000 ] - [ -0.0017384900000000, 0.0014798200000000, -0.0007141400000000 ] - [ 0.0023594700000000, 0.0002386000000000, 0.0001327600000000 ] - [ 0.0022635800000000, 0.0002130200000000, 0.0004623800000000 ] - [ -0.0007538500000000, 0.0012315500000000, 0.0002431900000000 ] - [ -0.0002024300000000, 0.0005186700000000, 0.0001054100000000 ] - [ -0.0007867700000000, -0.0014927300000000, -0.0010478400000000 ] - [ -0.0007731500000000, -0.0013053500000000, -0.0008118700000000 ] - [ 0.0012997400000000, -0.0007368000000000, 0.0004300500000000 ] - [ 0.0021981800000000, -0.0003487000000000, 0.0001597600000000 ] - [ 0.0027205400000000, -0.0009086000000000, -0.0021247700000000 ] - [ 0.0026941600000000, -0.0008053100000000, -0.0018199400000000 ] - [ 0.0025531300000000, 0.0007922300000000, -0.0021843300000000 ] - [ 0.0022615900000000, 0.0007606900000000, -0.0018421700000000 ] - [ -0.0012997400000000, -0.0007368000000000, -0.0004300500000000 ] - [ -0.0021981800000000, -0.0003487000000000, -0.0001597600000000 ] - [ -0.0022615900000000, 0.0007606900000000, 0.0018421700000000 ] - [ -0.0025531300000000, 0.0007922300000000, 0.0021843300000000 ] - [ -0.0027205400000000, -0.0009086000000000, 0.0021247700000000 ] - [ -0.0026941600000000, -0.0008053100000000, 0.0018199400000000 ] - [ -0.0022635800000000, 0.0002130200000000, -0.0004623800000000 ] - [ -0.0023594700000000, 0.0002386000000000, -0.0001327600000000 ] - [ 0.0007538500000000, 0.0012315500000000, -0.0002431900000000 ] - [ 0.0002024300000000, 0.0005186700000000, -0.0001054100000000 ] - [ 0.0001475400000000, -0.0004942500000000, -0.0001873500000000 ] - [ 0.0001722900000000, -0.0006023400000000, -0.0000794600000000 ] - [ 0.0017384900000000, 0.0014798200000000, 0.0007141400000000 ] - [ 0.0007830700000000, 0.0013995000000000, 0.0010982600000000 ] - [ 0.0007867700000000, -0.0014927300000000, 0.0010478400000000 ] - [ 0.0007731500000000, -0.0013053500000000, 0.0008118700000000 ] - [ 0.0001272700000000, 0.0008118700000000, 0.0001772300000000 ] - [ -0.0000964300000000, 0.0001756700000000, 0.0001919700000000 ] - [ -0.0008026600000000, 0.0009724000000000, -0.0007514000000000 ] - [ -0.0009441700000000, 0.0009581800000000, -0.0009026700000000 ] - [ 0.0025180500000000, 0.0005414800000000, 0.0006474000000000 ] - [ 0.0021736700000000, 0.0006819400000000, -0.0000397000000000 ] - [ -0.0000700900000000, -0.0003374100000000, 0.0001734500000000 ] - [ -0.0000465000000000, -0.0001348400000000, 0.0002069700000000 ] - [ 0.0000001500000000, -0.0003775600000000, -0.0005923700000000 ] - [ -0.0008040400000000, -0.0010676800000000, -0.0009620400000000 ] - [ 0.0020117800000000, -0.0008011500000000, 0.0000271100000000 ] - [ 0.0021784700000000, -0.0005781100000000, 0.0001655300000000 ] - [ 0.0031620400000000, -0.0010836500000000, -0.0012021600000000 ] - [ 0.0024812600000000, -0.0005361200000000, -0.0020141100000000 ] - [ 0.0026198800000000, 0.0005129400000000, -0.0018533500000000 ] - [ 0.0024291900000000, 0.0002936400000000, -0.0019907300000000 ] - [ -0.0020117800000000, -0.0008011500000000, -0.0000271100000000 ] - [ -0.0021784700000000, -0.0005781100000000, -0.0001655300000000 ] - [ -0.0024291900000000, 0.0002936400000000, 0.0019907300000000 ] - [ -0.0026198800000000, 0.0005129400000000, 0.0018533500000000 ] - [ -0.0031620400000000, -0.0010836500000000, 0.0012021600000000 ] - [ -0.0024812600000000, -0.0005361200000000, 0.0020141100000000 ] - [ -0.0021736700000000, 0.0006819400000000, 0.0000397000000000 ] - [ -0.0025180500000000, 0.0005414800000000, -0.0006474000000000 ] - [ 0.0000700900000000, -0.0003374100000000, -0.0001734500000000 ] - [ 0.0000465000000000, -0.0001348400000000, -0.0002069700000000 ] - [ 0.0000964300000000, 0.0001756700000000, -0.0001919700000000 ] - [ -0.0001272700000000, 0.0008118700000000, -0.0001772300000000 ] - [ 0.0009441700000000, 0.0009581800000000, 0.0009026700000000 ] - [ 0.0008026600000000, 0.0009724000000000, 0.0007514000000000 ] - [ -0.0000001500000000, -0.0003775600000000, 0.0005923700000000 ] - [ 0.0008040400000000, -0.0010676800000000, 0.0009620400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0071423100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002873500000000, 0.0000000000000000 ] - [ 0.0000227500000000, -0.0002167600000000, -0.0001992700000000 ] - [ -0.0000227500000000, -0.0002167600000000, 0.0001992700000000 ] - [ 0.0000306200000000, -0.0001685300000000, -0.0000926700000000 ] - [ 0.0000780700000000, -0.0002622400000000, -0.0001224300000000 ] - [ 0.0000000000000000, -0.0009823300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001328500000000, 0.0000000000000000 ] - [ 0.0000348200000000, 0.0002590400000000, 0.0000207000000000 ] - [ -0.0000348200000000, 0.0002590400000000, -0.0000207000000000 ] - [ -0.0000780700000000, -0.0002622400000000, 0.0001224300000000 ] - [ -0.0000306200000000, -0.0001685300000000, 0.0000926700000000 ] - [ 0.0000000000000000, -0.0007836900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006777100000000, 0.0000000000000000 ] - [ -0.0001441900000000, -0.0003651500000000, 0.0002206000000000 ] - [ 0.0001441900000000, -0.0003651500000000, -0.0002206000000000 ] - [ 0.0000123700000000, 0.0002121400000000, 0.0001791100000000 ] - [ -0.0002320600000000, 0.0005088700000000, 0.0002396200000000 ] - [ 0.0000000000000000, 0.0000910300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000778900000000, 0.0000000000000000 ] - [ -0.0001567500000000, 0.0011123200000000, -0.0000131800000000 ] - [ 0.0001567500000000, 0.0011123200000000, 0.0000131800000000 ] - [ 0.0002320600000000, 0.0005088700000000, -0.0002396200000000 ] - [ -0.0000123700000000, 0.0002121400000000, -0.0001791100000000 ] - [ 0.0002389800000000, -0.0013866400000000, -0.0009436400000000 ] - [ -0.0002389800000000, -0.0013866400000000, 0.0009436400000000 ] - [ 0.0000000000000000, -0.0002803300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005468700000000, 0.0000000000000000 ] - [ 0.0003718200000000, -0.0010626900000000, 0.0004996300000000 ] - [ -0.0003718200000000, -0.0010626900000000, -0.0004996300000000 ] - [ 0.0000000000000000, -0.0019561000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005012900000000, 0.0000000000000000 ] - [ 0.0014279400000000, 0.0000925300000000, -0.0010260600000000 ] - [ 0.0014294400000000, 0.0000256800000000, -0.0005513300000000 ] - [ 0.0050122500000000, -0.0000560400000000, -0.0013359500000000 ] - [ 0.0015338000000000, -0.0000146400000000, -0.0005674600000000 ] - [ -0.0014294400000000, 0.0000256800000000, 0.0005513300000000 ] - [ -0.0014279400000000, 0.0000925300000000, 0.0010260600000000 ] - [ -0.0050122500000000, -0.0000560400000000, 0.0013359500000000 ] - [ -0.0015338000000000, -0.0000146400000000, 0.0005674600000000 ] - [ 0.0014057400000000, 0.0011192100000000, -0.0006036300000000 ] - [ -0.0005445800000000, 0.0005583600000000, -0.0045185500000000 ] - [ 0.0015935400000000, -0.0012084500000000, -0.0006756200000000 ] - [ 0.0013763800000000, -0.0009574500000000, -0.0008580300000000 ] - [ 0.0005445800000000, 0.0005583600000000, 0.0045185500000000 ] - [ -0.0014057400000000, 0.0011192100000000, 0.0006036300000000 ] - [ -0.0015935400000000, -0.0012084500000000, 0.0006756200000000 ] - [ -0.0013763800000000, -0.0009574500000000, 0.0008580300000000 ] - [ -0.0000423500000000, 0.0002990600000000, 0.0002517900000000 ] - [ -0.0000670100000000, 0.0001902700000000, 0.0001434200000000 ] - [ -0.0008361800000000, 0.0009720400000000, -0.0006297300000000 ] - [ 0.0001088000000000, 0.0008524600000000, -0.0009819500000000 ] - [ 0.0020112000000000, 0.0006792900000000, 0.0002563100000000 ] - [ 0.0021069000000000, 0.0007056800000000, -0.0000746000000000 ] - [ 0.0005565400000000, -0.0009339000000000, 0.0000843900000000 ] - [ -0.0000119700000000, -0.0002152600000000, 0.0002251100000000 ] - [ -0.0008326200000000, -0.0008783300000000, -0.0006798200000000 ] - [ -0.0008462100000000, -0.0010666000000000, -0.0009168100000000 ] - [ 0.0030775200000000, -0.0001827200000000, -0.0000448200000000 ] - [ 0.0021723500000000, -0.0005699900000000, 0.0002284500000000 ] - [ 0.0024632200000000, -0.0003910300000000, -0.0017770000000000 ] - [ 0.0024899000000000, -0.0004945700000000, -0.0020824500000000 ] - [ 0.0026305300000000, 0.0005070500000000, -0.0017174900000000 ] - [ 0.0029230900000000, 0.0005363300000000, -0.0020602400000000 ] - [ -0.0030775200000000, -0.0001827200000000, 0.0000448200000000 ] - [ -0.0021723500000000, -0.0005699900000000, -0.0002284500000000 ] - [ -0.0029230900000000, 0.0005363300000000, 0.0020602400000000 ] - [ -0.0026305300000000, 0.0005070500000000, 0.0017174900000000 ] - [ -0.0024632200000000, -0.0003910300000000, 0.0017770000000000 ] - [ -0.0024899000000000, -0.0004945700000000, 0.0020824500000000 ] - [ -0.0021069000000000, 0.0007056800000000, 0.0000746000000000 ] - [ -0.0020112000000000, 0.0006792900000000, -0.0002563100000000 ] - [ -0.0005565400000000, -0.0009339000000000, -0.0000843900000000 ] - [ 0.0000119700000000, -0.0002152600000000, -0.0002251100000000 ] - [ 0.0000670100000000, 0.0001902700000000, -0.0001434200000000 ] - [ 0.0000423500000000, 0.0002990600000000, -0.0002517900000000 ] - [ -0.0001088000000000, 0.0008524600000000, 0.0009819500000000 ] - [ 0.0008361800000000, 0.0009720400000000, 0.0006297300000000 ] - [ 0.0008326200000000, -0.0008783300000000, 0.0006798200000000 ] - [ 0.0008462100000000, -0.0010666000000000, 0.0009168100000000 ] - [ -0.0003306100000000, -0.0011149600000000, 0.0001797100000000 ] - [ -0.0001178100000000, -0.0004779600000000, 0.0001400000000000 ] - [ -0.0008166900000000, 0.0013993700000000, -0.0009766800000000 ] - [ -0.0006754100000000, 0.0014133500000000, -0.0008258300000000 ] - [ 0.0018530100000000, 0.0003788200000000, -0.0002575900000000 ] - [ 0.0021964700000000, 0.0002372600000000, 0.0004281100000000 ] - [ -0.0001445900000000, 0.0006411900000000, 0.0001575300000000 ] - [ -0.0001680100000000, 0.0004388200000000, 0.0001240400000000 ] - [ -0.0015974600000000, -0.0019282100000000, -0.0011707600000000 ] - [ -0.0008154000000000, -0.0013038100000000, -0.0007663100000000 ] - [ 0.0023583200000000, -0.0001174900000000, 0.0003621200000000 ] - [ 0.0021922200000000, -0.0003399500000000, 0.0002230100000000 ] - [ 0.0020245500000000, -0.0002173600000000, -0.0026930600000000 ] - [ 0.0027026200000000, -0.0007631600000000, -0.0018883900000000 ] - [ 0.0025641700000000, 0.0007867300000000, -0.0020485600000000 ] - [ 0.0027548700000000, 0.0010056500000000, -0.0019124400000000 ] - [ -0.0023583200000000, -0.0001174900000000, -0.0003621200000000 ] - [ -0.0021922200000000, -0.0003399500000000, -0.0002230100000000 ] - [ -0.0027548700000000, 0.0010056500000000, 0.0019124400000000 ] - [ -0.0025641700000000, 0.0007867300000000, 0.0020485600000000 ] - [ -0.0020245500000000, -0.0002173600000000, 0.0026930600000000 ] - [ -0.0027026200000000, -0.0007631600000000, 0.0018883900000000 ] - [ -0.0021964700000000, 0.0002372600000000, -0.0004281100000000 ] - [ -0.0018530100000000, 0.0003788200000000, 0.0002575900000000 ] - [ 0.0001445900000000, 0.0006411900000000, -0.0001575300000000 ] - [ 0.0001680100000000, 0.0004388200000000, -0.0001240400000000 ] - [ 0.0001178100000000, -0.0004779600000000, -0.0001400000000000 ] - [ 0.0003306100000000, -0.0011149600000000, -0.0001797100000000 ] - [ 0.0006754100000000, 0.0014133500000000, 0.0008258300000000 ] - [ 0.0008166900000000, 0.0013993700000000, 0.0009766800000000 ] - [ 0.0015974600000000, -0.0019282100000000, 0.0011707600000000 ] - [ 0.0008154000000000, -0.0013038100000000, 0.0007663100000000 ]- atom: 1 displacement: [ -0.0046190628057850, 0.0000000000000000, 0.0088692873894250 ] forces: - [ 0.0060558000000000, -0.0005142400000000, -0.0198655500000000 ] - [ -0.0000620000000000, -0.0004944300000000, 0.0002606800000000 ] - [ -0.0000454400000000, -0.0001014200000000, -0.0000266200000000 ] - [ -0.0000455300000000, -0.0001978600000000, -0.0000267100000000 ] - [ 0.0000111600000000, 0.0000358200000000, 0.0000705100000000 ] - [ -0.0000076100000000, -0.0000335100000000, -0.0000683100000000 ] - [ 0.0003535700000000, 0.0001509500000000, -0.0004599400000000 ] - [ -0.0000776700000000, 0.0001495900000000, 0.0001662300000000 ] - [ -0.0000000800000000, 0.0004920000000000, -0.0000024300000000 ] - [ -0.0000000500000000, 0.0004967400000000, -0.0000024900000000 ] - [ -0.0000076300000000, 0.0000332400000000, -0.0000682300000000 ] - [ 0.0000110800000000, -0.0000361000000000, 0.0000705800000000 ] - [ 0.0000094700000000, -0.0004945900000000, -0.0001147800000000 ] - [ -0.0000139400000000, -0.0004946100000000, 0.0001164800000000 ] - [ -0.0001447800000000, -0.0003872900000000, 0.0001267000000000 ] - [ -0.0001447400000000, 0.0000878500000000, 0.0001267800000000 ] - [ 0.0001305400000000, 0.0001091000000000, 0.0004755600000000 ] - [ -0.0001226700000000, -0.0000811700000000, -0.0005568800000000 ] - [ 0.0000987500000000, 0.0001494800000000, -0.0002643200000000 ] - [ -0.0000324600000000, 0.0001495700000000, 0.0003574500000000 ] - [ -0.0006995100000000, 0.0004364200000000, 0.0013960500000000 ] - [ -0.0007082700000000, 0.0005535300000000, 0.0014131600000000 ] - [ -0.0001195400000000, 0.0000809900000000, -0.0005550300000000 ] - [ 0.0001304400000000, -0.0001086900000000, 0.0004751000000000 ] - [ -0.0002384900000000, 0.0002548600000000, 0.0008702600000000 ] - [ -0.0002396000000000, -0.0014512400000000, 0.0008721700000000 ] - [ -0.0009027400000000, 0.0005980300000000, -0.0006437300000000 ] - [ 0.0002811300000000, 0.0005975700000000, 0.0004680100000000 ] - [ 0.0003496500000000, -0.0011124300000000, 0.0000270700000000 ] - [ 0.0003492400000000, -0.0000835900000000, 0.0000259600000000 ] - [ 0.0006057200000000, 0.0005956900000000, -0.0024105000000000 ] - [ 0.0000819100000000, 0.0005976400000000, 0.0005156500000000 ] - [ 0.0015517900000000, 0.0006277000000000, -0.0005275500000000 ] - [ 0.0012002800000000, 0.0003657500000000, -0.0008961300000000 ] - [ -0.0009420700000000, 0.0028897500000000, -0.0014275900000000 ] - [ 0.0014844000000000, -0.0006471600000000, -0.0002945600000000 ] - [ -0.0017076100000000, 0.0007534800000000, 0.0006495700000000 ] - [ -0.0013566100000000, 0.0004923100000000, 0.0010190400000000 ] - [ -0.0038656300000000, -0.0040161200000000, 0.0001088700000000 ] - [ -0.0014240000000000, -0.0004724200000000, 0.0012505900000000 ] - [ 0.0014846600000000, 0.0002886600000000, -0.0005366700000000 ] - [ 0.0030227400000000, 0.0043582600000000, 0.0003663100000000 ] - [ 0.0015343500000000, -0.0006716900000000, -0.0012426400000000 ] - [ 0.0015673900000000, -0.0005712400000000, -0.0004667900000000 ] - [ 0.0001019200000000, -0.0032338200000000, 0.0019079100000000 ] - [ -0.0014236200000000, 0.0008307600000000, 0.0010084400000000 ] - [ -0.0013738000000000, -0.0004462200000000, 0.0003035500000000 ] - [ -0.0013403300000000, -0.0005454200000000, 0.0010786500000000 ] - [ -0.0000584500000000, -0.0002326100000000, 0.0001925200000000 ] - [ -0.0001121600000000, -0.0000660100000000, 0.0000989400000000 ] - [ -0.0007912900000000, 0.0012028700000000, -0.0011641400000000 ] - [ -0.0001692600000000, 0.0018369700000000, -0.0005379500000000 ] - [ 0.0023630500000000, 0.0002126600000000, 0.0001825000000000 ] - [ 0.0021067500000000, 0.0005744300000000, 0.0000186800000000 ] - [ -0.0033716100000000, 0.0009842800000000, 0.0017382400000000 ] - [ -0.0001129300000000, 0.0001226400000000, -0.0001528200000000 ] - [ -0.0006297100000000, -0.0011815200000000, -0.0007177400000000 ] - [ -0.0008856600000000, -0.0012239900000000, -0.0009921600000000 ] - [ 0.0023828100000000, 0.0003188000000000, 0.0011863200000000 ] - [ 0.0021514100000000, -0.0005899300000000, -0.0001719200000000 ] - [ 0.0027730300000000, -0.0007879000000000, -0.0018709400000000 ] - [ 0.0024832000000000, -0.0005515800000000, -0.0021546800000000 ] - [ 0.0025372800000000, 0.0005985800000000, -0.0023039900000000 ] - [ 0.0032944000000000, 0.0013755900000000, -0.0020476500000000 ] - [ -0.0019910700000000, -0.0012367000000000, 0.0008004600000000 ] - [ -0.0022253400000000, -0.0003267500000000, -0.0005548700000000 ] - [ -0.0018873400000000, -0.0000761800000000, 0.0018505300000000 ] - [ -0.0026425000000000, 0.0007010900000000, 0.0015945900000000 ] - [ -0.0024063000000000, -0.0005117500000000, 0.0020279700000000 ] - [ -0.0026966500000000, -0.0007480500000000, 0.0017443900000000 ] - [ -0.0022700400000000, 0.0003423700000000, -0.0003631800000000 ] - [ -0.0020139000000000, 0.0007041700000000, -0.0001999600000000 ] - [ -0.0030290600000000, -0.0006862900000000, 0.0013793100000000 ] - [ 0.0001014600000000, 0.0001842000000000, -0.0004844200000000 ] - [ 0.0001027700000000, -0.0002410700000000, -0.0002318300000000 ] - [ 0.0001563700000000, -0.0000744300000000, -0.0001383400000000 ] - [ 0.0014503900000000, 0.0005179000000000, 0.0011711500000000 ] - [ 0.0008229900000000, 0.0011728000000000, 0.0005679400000000 ] - [ 0.0009844400000000, -0.0011940700000000, 0.0010147700000000 ] - [ 0.0007286800000000, -0.0011514300000000, 0.0007401700000000 ] - [ 0.0016549300000000, 0.0003751200000000, 0.0057329800000000 ] - [ -0.0001362400000000, -0.0003294100000000, -0.0000257000000000 ] - [ -0.0009052000000000, 0.0012852600000000, -0.0010389800000000 ] - [ -0.0008200400000000, 0.0010635700000000, -0.0007017000000000 ] - [ 0.0019071700000000, 0.0012717700000000, -0.0002798900000000 ] - [ 0.0022559000000000, 0.0003979600000000, 0.0000281300000000 ] - [ -0.0001238700000000, 0.0001178800000000, 0.0003128600000000 ] - [ -0.0001452900000000, 0.0002092700000000, 0.0000651300000000 ] - [ -0.0016632200000000, -0.0004896600000000, 0.0000154300000000 ] - [ -0.0008059700000000, -0.0013429800000000, -0.0010982400000000 ] - [ 0.0021139000000000, -0.0005169900000000, 0.0006256700000000 ] - [ 0.0021829000000000, -0.0005039900000000, -0.0000381400000000 ] - [ 0.0020437800000000, -0.0000012400000000, -0.0012311800000000 ] - [ 0.0025440500000000, -0.0007593000000000, -0.0021686900000000 ] - [ 0.0025607200000000, 0.0006899400000000, -0.0020904200000000 ] - [ 0.0025019800000000, 0.0005636000000000, -0.0016757500000000 ] - [ -0.0022628800000000, -0.0004001800000000, 0.0002432700000000 ] - [ -0.0021939000000000, -0.0004128600000000, -0.0004208500000000 ] - [ -0.0026775200000000, 0.0007363300000000, 0.0022237600000000 ] - [ -0.0026187400000000, 0.0006096600000000, 0.0018086100000000 ] - [ -0.0031359600000000, -0.0012967900000000, 0.0026714600000000 ] - [ -0.0026358900000000, -0.0005408800000000, 0.0017300800000000 ] - [ -0.0021211800000000, 0.0005183100000000, -0.0003547400000000 ] - [ -0.0024708400000000, -0.0003539200000000, -0.0006621000000000 ] - [ 0.0000909800000000, 0.0001884700000000, -0.0000180900000000 ] - [ 0.0000698600000000, 0.0000977200000000, -0.0002655500000000 ] - [ 0.0000780200000000, 0.0000224000000000, -0.0003567900000000 ] - [ 0.0019480200000000, -0.0006580500000000, 0.0055518400000000 ] - [ 0.0007942900000000, 0.0013122400000000, 0.0010311400000000 ] - [ 0.0007087200000000, 0.0010901500000000, 0.0006935000000000 ] - [ -0.0000621600000000, -0.0018603000000000, 0.0017672300000000 ] - [ 0.0008083400000000, -0.0010326800000000, 0.0006339700000000 ]- atom: 3 displacement: [ 0.0099999564476836, 0.0000000000000000, -0.0000295134618720 ] forces: - [ 0.0001104500000000, -0.0005180400000000, 0.0000071900000000 ] - [ 0.0001125100000000, -0.0004712900000000, 0.0000064500000000 ] - [ -0.0105518900000000, -0.0000672400000000, 0.0029620100000000 ] - [ -0.0000235000000000, -0.0001502700000000, -0.0002177800000000 ] - [ 0.0002638300000000, 0.0001718600000000, 0.0001827300000000 ] - [ -0.0000232800000000, 0.0000010700000000, -0.0000246500000000 ] - [ 0.0003337400000000, 0.0002261500000000, 0.0004604700000000 ] - [ 0.0003345600000000, 0.0000734100000000, 0.0004574100000000 ] - [ -0.0004168900000000, 0.0004957900000000, 0.0001830600000000 ] - [ 0.0000334600000000, 0.0004946100000000, -0.0000706300000000 ] - [ 0.0002640300000000, -0.0001720600000000, 0.0001823700000000 ] - [ -0.0000231700000000, -0.0000010700000000, -0.0000249100000000 ] - [ 0.0000014900000000, -0.0003495600000000, -0.0001631800000000 ] - [ 0.0000012500000000, -0.0006390000000000, -0.0001629000000000 ] - [ 0.0000083400000000, -0.0001499300000000, 0.0000323000000000 ] - [ 0.0000101400000000, -0.0001500800000000, -0.0000218900000000 ] - [ -0.0002107900000000, 0.0001986700000000, -0.0000500600000000 ] - [ -0.0000570900000000, -0.0000557000000000, -0.0001235200000000 ] - [ -0.0000082400000000, 0.0001538200000000, -0.0000089700000000 ] - [ -0.0000082600000000, 0.0001462300000000, -0.0000091200000000 ] - [ 0.0001708200000000, 0.0004954900000000, 0.0002011700000000 ] - [ 0.0000119600000000, 0.0004942200000000, -0.0000315400000000 ] - [ -0.0002080600000000, -0.0002005700000000, -0.0000507400000000 ] - [ -0.0000581800000000, 0.0000556100000000, -0.0001245700000000 ] - [ 0.0034944900000000, -0.0006034400000000, 0.0005423600000000 ] - [ -0.0000594400000000, -0.0005965400000000, -0.0002224700000000 ] - [ -0.0001015400000000, 0.0004999600000000, -0.0016525900000000 ] - [ -0.0001108400000000, 0.0006895700000000, -0.0016581900000000 ] - [ -0.0000447700000000, -0.0005974300000000, 0.0000981800000000 ] - [ -0.0000316700000000, -0.0005975300000000, -0.0000885900000000 ] - [ 0.0000229700000000, 0.0006140000000000, 0.0000079200000000 ] - [ 0.0000231200000000, 0.0005815800000000, 0.0000073100000000 ] - [ 0.0026857300000000, -0.0015861400000000, -0.0034440000000000 ] - [ 0.0013316400000000, 0.0005807700000000, -0.0010662700000000 ] - [ 0.0037670600000000, -0.0015285800000000, -0.0017094900000000 ] - [ 0.0018814700000000, -0.0007192400000000, -0.0005495000000000 ] - [ -0.0002198400000000, 0.0026855700000000, -0.0018859500000000 ] - [ -0.0015752900000000, 0.0005335400000000, 0.0004789600000000 ] - [ -0.0010216900000000, -0.0003881600000000, 0.0009861800000000 ] - [ 0.0008699700000000, 0.0004124700000000, -0.0001724000000000 ] - [ 0.0015111900000000, 0.0003322900000000, -0.0006963000000000 ] - [ 0.0014755900000000, 0.0005062200000000, -0.0008133900000000 ] - [ 0.0014306100000000, -0.0005241000000000, -0.0007887500000000 ] - [ 0.0014431600000000, -0.0006190200000000, -0.0008098800000000 ] - [ -0.0013935700000000, 0.0007737600000000, 0.0008481200000000 ] - [ -0.0014295400000000, 0.0006005800000000, 0.0007314100000000 ] - [ -0.0014610300000000, -0.0004902800000000, 0.0007366700000000 ] - [ -0.0014747700000000, -0.0005835100000000, 0.0007570400000000 ] - [ -0.0003092600000000, -0.0008016700000000, 0.0004525700000000 ] - [ -0.0000602900000000, -0.0001077800000000, 0.0002504500000000 ] - [ -0.0019747000000000, 0.0011851800000000, -0.0010875600000000 ] - [ -0.0007705900000000, 0.0011652300000000, -0.0007642100000000 ] - [ 0.0040761300000000, 0.0016836200000000, 0.0020722000000000 ] - [ 0.0022191700000000, 0.0003888200000000, 0.0003561600000000 ] - [ -0.0001100900000000, 0.0001113900000000, 0.0001568600000000 ] - [ -0.0004928800000000, -0.0003129000000000, 0.0003837600000000 ] - [ -0.0004011700000000, -0.0002290100000000, -0.0014235800000000 ] - [ -0.0008087000000000, -0.0011084600000000, -0.0006469200000000 ] - [ 0.0019065300000000, -0.0004483200000000, 0.0001317300000000 ] - [ 0.0017646700000000, -0.0004610400000000, 0.0007626400000000 ] - [ 0.0018821700000000, -0.0007384300000000, -0.0015678700000000 ] - [ 0.0027455600000000, -0.0006737800000000, -0.0017130800000000 ] - [ 0.0024550000000000, 0.0007570100000000, -0.0017830200000000 ] - [ 0.0027457100000000, 0.0007107200000000, -0.0020183000000000 ] - [ -0.0026115700000000, -0.0004543600000000, 0.0003733500000000 ] - [ -0.0024669400000000, -0.0004694200000000, -0.0002497800000000 ] - [ -0.0027576700000000, 0.0005684300000000, 0.0021427200000000 ] - [ -0.0024306300000000, 0.0005858100000000, 0.0018777400000000 ] - [ -0.0024353000000000, -0.0006239700000000, 0.0021855000000000 ] - [ -0.0032955500000000, -0.0005549400000000, 0.0023316600000000 ] - [ -0.0001584800000000, -0.0008479200000000, 0.0017252400000000 ] - [ -0.0021581900000000, 0.0005287500000000, -0.0000261500000000 ] - [ -0.0002784100000000, 0.0006111400000000, 0.0000476500000000 ] - [ 0.0001042500000000, 0.0001964300000000, -0.0001766000000000 ] - [ -0.0000953400000000, 0.0004967800000000, 0.0001230300000000 ] - [ 0.0001527900000000, -0.0001972800000000, -0.0000816100000000 ] - [ -0.0003622000000000, 0.0011908400000000, 0.0006419300000000 ] - [ 0.0008425900000000, 0.0012096500000000, 0.0009658300000000 ] - [ 0.0008057700000000, -0.0012665000000000, 0.0010859300000000 ] - [ 0.0012156500000000, -0.0021485100000000, 0.0003045500000000 ] - [ -0.0000979500000000, -0.0003032500000000, 0.0001193500000000 ] - [ -0.0001230500000000, -0.0001801100000000, 0.0002100200000000 ] - [ -0.0007265200000000, 0.0012309900000000, -0.0008703000000000 ] - [ -0.0008085600000000, 0.0011586600000000, -0.0008328000000000 ] - [ 0.0021938500000000, 0.0004195000000000, 0.0001412100000000 ] - [ 0.0021892700000000, 0.0004421700000000, 0.0002384900000000 ] - [ -0.0001288500000000, 0.0001132200000000, 0.0001866900000000 ] - [ -0.0000863900000000, 0.0001701500000000, 0.0001419100000000 ] - [ -0.0009040200000000, -0.0012179100000000, -0.0009272300000000 ] - [ -0.0008181600000000, -0.0011920200000000, -0.0008543900000000 ] - [ 0.0021680900000000, -0.0004818700000000, 0.0002071800000000 ] - [ 0.0021930000000000, -0.0004359800000000, 0.0002030400000000 ] - [ 0.0026062800000000, -0.0006846700000000, -0.0019849700000000 ] - [ 0.0025748200000000, -0.0006682700000000, -0.0019137700000000 ] - [ 0.0026389600000000, 0.0006812300000000, -0.0020127500000000 ] - [ 0.0025754000000000, 0.0006314900000000, -0.0019131100000000 ] - [ -0.0021834700000000, -0.0004831700000000, -0.0001790800000000 ] - [ -0.0022087000000000, -0.0004366900000000, -0.0001756500000000 ] - [ -0.0025401800000000, 0.0006156300000000, 0.0018855000000000 ] - [ -0.0026042700000000, 0.0006658100000000, 0.0019859300000000 ] - [ -0.0026043200000000, -0.0006290000000000, 0.0019845600000000 ] - [ -0.0025729200000000, -0.0006132000000000, 0.0019135600000000 ] - [ -0.0021830700000000, 0.0004986400000000, -0.0002414300000000 ] - [ -0.0021875900000000, 0.0004760200000000, -0.0001443900000000 ] - [ 0.0001272500000000, 0.0001341300000000, -0.0001901700000000 ] - [ 0.0000846700000000, 0.0001901800000000, -0.0001456700000000 ] - [ 0.0001157000000000, -0.0000007300000000, -0.0002130500000000 ] - [ 0.0000904100000000, -0.0001238800000000, -0.0001224700000000 ] - [ 0.0008876100000000, 0.0011432800000000, 0.0008613800000000 ] - [ 0.0008071400000000, 0.0012157300000000, 0.0008995800000000 ] - [ 0.0007970000000000, -0.0011828600000000, 0.0008780200000000 ] - [ 0.0007103400000000, -0.0011572000000000, 0.0008049000000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000600000000000, -0.0004282200000000, 0.0000860500000000 ] - [ -0.0000600000000000, -0.0004282200000000, -0.0000860500000000 ] - [ 0.0000000000000000, -0.0117378900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003269900000000, 0.0000000000000000 ] - [ -0.0000222400000000, 0.0001990800000000, 0.0002138400000000 ] - [ -0.0000092000000000, 0.0000059300000000, -0.0000708400000000 ] - [ 0.0000751600000000, -0.0002467200000000, -0.0002429300000000 ] - [ -0.0000751600000000, -0.0002467200000000, 0.0002429300000000 ] - [ 0.0000000000000000, 0.0016148300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005122600000000, 0.0000000000000000 ] - [ 0.0000222400000000, 0.0001990800000000, -0.0002138400000000 ] - [ 0.0000092000000000, 0.0000059300000000, 0.0000708400000000 ] - [ 0.0000280200000000, -0.0002788600000000, -0.0002534500000000 ] - [ -0.0000280200000000, -0.0002788600000000, 0.0002534500000000 ] - [ 0.0000000000000000, 0.0000047700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000874800000000, 0.0000000000000000 ] - [ 0.0002303800000000, 0.0006709300000000, -0.0004291900000000 ] - [ -0.0000317500000000, 0.0000435100000000, 0.0000458000000000 ] - [ 0.0000037600000000, 0.0002519700000000, 0.0000163300000000 ] - [ -0.0000037600000000, 0.0002519700000000, -0.0000163300000000 ] - [ 0.0000000000000000, 0.0005534800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005667800000000, 0.0000000000000000 ] - [ -0.0002303800000000, 0.0006709300000000, 0.0004291900000000 ] - [ 0.0000317500000000, 0.0000435100000000, -0.0000458000000000 ] - [ 0.0000000000000000, -0.0031376300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012399100000000, 0.0000000000000000 ] - [ 0.0000646000000000, -0.0016126000000000, -0.0009762200000000 ] - [ -0.0000646000000000, -0.0016126000000000, 0.0009762200000000 ] - [ 0.0000000000000000, -0.0000907200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003859500000000, 0.0000000000000000 ] - [ -0.0000589000000000, 0.0009531800000000, 0.0000644300000000 ] - [ 0.0000589000000000, 0.0009531800000000, -0.0000644300000000 ] - [ -0.0011387800000000, 0.0017618300000000, -0.0003697700000000 ] - [ 0.0013206700000000, 0.0005565200000000, -0.0009900100000000 ] - [ 0.0009444300000000, 0.0002314400000000, 0.0000526700000000 ] - [ 0.0014582700000000, 0.0004333100000000, -0.0016802400000000 ] - [ 0.0011387800000000, 0.0017618300000000, 0.0003697700000000 ] - [ -0.0013206700000000, 0.0005565200000000, 0.0009900100000000 ] - [ -0.0014582700000000, 0.0004333100000000, 0.0016802400000000 ] - [ -0.0009444300000000, 0.0002314400000000, -0.0000526700000000 ] - [ 0.0015244500000000, 0.0014451300000000, -0.0008068200000000 ] - [ 0.0014543900000000, 0.0007153400000000, -0.0007584600000000 ] - [ 0.0014669900000000, -0.0000337900000000, -0.0007777100000000 ] - [ 0.0014538100000000, -0.0003354200000000, -0.0007439400000000 ] - [ -0.0015244500000000, 0.0014451300000000, 0.0008068200000000 ] - [ -0.0014543900000000, 0.0007153400000000, 0.0007584600000000 ] - [ -0.0014538100000000, -0.0003354200000000, 0.0007439400000000 ] - [ -0.0014669900000000, -0.0000337900000000, 0.0007777100000000 ] - [ -0.0004776900000000, -0.0005131100000000, 0.0001804900000000 ] - [ -0.0001348900000000, -0.0000566700000000, 0.0001205500000000 ] - [ -0.0010935800000000, 0.0014421300000000, -0.0010049000000000 ] - [ -0.0009915600000000, 0.0012291300000000, -0.0012048500000000 ] - [ 0.0028183700000000, 0.0017578400000000, 0.0008721700000000 ] - [ 0.0021330200000000, 0.0006069800000000, 0.0001081000000000 ] - [ -0.0001088500000000, 0.0001465300000000, 0.0000482300000000 ] - [ -0.0002003300000000, 0.0002035500000000, 0.0002477100000000 ] - [ -0.0003864700000000, 0.0026237000000000, -0.0036930700000000 ] - [ -0.0007937600000000, -0.0010956000000000, -0.0010160000000000 ] - [ 0.0026132400000000, -0.0008136500000000, 0.0001546500000000 ] - [ 0.0022380600000000, -0.0001483600000000, 0.0006014600000000 ] - [ 0.0021003900000000, -0.0000301400000000, -0.0014907300000000 ] - [ 0.0024676400000000, -0.0005514200000000, -0.0021721500000000 ] - [ 0.0026816300000000, 0.0004024200000000, -0.0017216000000000 ] - [ 0.0029010800000000, 0.0008176500000000, -0.0022199200000000 ] - [ -0.0022380600000000, -0.0001483600000000, -0.0006014600000000 ] - [ -0.0026132400000000, -0.0008136500000000, -0.0001546500000000 ] - [ -0.0026816300000000, 0.0004024200000000, 0.0017216000000000 ] - [ -0.0029010800000000, 0.0008176500000000, 0.0022199200000000 ] - [ -0.0024676400000000, -0.0005514200000000, 0.0021721500000000 ] - [ -0.0021003900000000, -0.0000301400000000, 0.0014907300000000 ] - [ -0.0028183700000000, 0.0017578400000000, -0.0008721700000000 ] - [ -0.0021330200000000, 0.0006069800000000, -0.0001081000000000 ] - [ 0.0002003300000000, 0.0002035500000000, -0.0002477100000000 ] - [ 0.0001088500000000, 0.0001465300000000, -0.0000482300000000 ] - [ 0.0004776900000000, -0.0005131100000000, -0.0001804900000000 ] - [ 0.0001348900000000, -0.0000566700000000, -0.0001205500000000 ] - [ 0.0010935800000000, 0.0014421300000000, 0.0010049000000000 ] - [ 0.0009915600000000, 0.0012291300000000, 0.0012048500000000 ] - [ 0.0007937600000000, -0.0010956000000000, 0.0010160000000000 ] - [ 0.0003864700000000, 0.0026237000000000, 0.0036930700000000 ] - [ -0.0001892500000000, -0.0009066700000000, 0.0000887700000000 ] - [ -0.0001256700000000, -0.0002817300000000, 0.0001619900000000 ] - [ -0.0008244200000000, 0.0009588500000000, -0.0008379700000000 ] - [ -0.0007984400000000, 0.0010945900000000, -0.0008153600000000 ] - [ 0.0022344100000000, 0.0001898000000000, 0.0002620800000000 ] - [ 0.0022075600000000, 0.0003693700000000, 0.0002229100000000 ] - [ -0.0000960700000000, -0.0000199700000000, 0.0002467000000000 ] - [ -0.0000459100000000, -0.0002371200000000, 0.0001219700000000 ] - [ -0.0008884500000000, -0.0014867600000000, -0.0009849600000000 ] - [ -0.0008075600000000, -0.0012734800000000, -0.0008782600000000 ] - [ 0.0021522000000000, -0.0005721700000000, 0.0002074000000000 ] - [ 0.0021441300000000, -0.0006975900000000, 0.0000854500000000 ] - [ 0.0026595400000000, -0.0008896400000000, -0.0020089100000000 ] - [ 0.0026122700000000, -0.0007272400000000, -0.0019374200000000 ] - [ 0.0025400300000000, 0.0004450800000000, -0.0019359700000000 ] - [ 0.0025652500000000, 0.0005583400000000, -0.0019300000000000 ] - [ -0.0021441300000000, -0.0006975900000000, -0.0000854500000000 ] - [ -0.0021522000000000, -0.0005721700000000, -0.0002074000000000 ] - [ -0.0025400300000000, 0.0004450800000000, 0.0019359700000000 ] - [ -0.0025652500000000, 0.0005583400000000, 0.0019300000000000 ] - [ -0.0026122700000000, -0.0007272400000000, 0.0019374200000000 ] - [ -0.0026595400000000, -0.0008896400000000, 0.0020089100000000 ] - [ -0.0022344100000000, 0.0001898000000000, -0.0002620800000000 ] - [ -0.0022075600000000, 0.0003693700000000, -0.0002229100000000 ] - [ 0.0000459100000000, -0.0002371200000000, -0.0001219700000000 ] - [ 0.0000960700000000, -0.0000199700000000, -0.0002467000000000 ] - [ 0.0001892500000000, -0.0009066700000000, -0.0000887700000000 ] - [ 0.0001256700000000, -0.0002817300000000, -0.0001619900000000 ] - [ 0.0008244200000000, 0.0009588500000000, 0.0008379700000000 ] - [ 0.0007984400000000, 0.0010945900000000, 0.0008153600000000 ] - [ 0.0008075600000000, -0.0012734800000000, 0.0008782600000000 ] - [ 0.0008884500000000, -0.0014867600000000, 0.0009849600000000 ]- atom: 3 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000597700000000, -0.0005627700000000, -0.0000850800000000 ] - [ 0.0000597700000000, -0.0005627700000000, 0.0000850800000000 ] - [ 0.0000000000000000, 0.0116366000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000268600000000, 0.0000000000000000 ] - [ 0.0000218500000000, -0.0001982100000000, -0.0002133300000000 ] - [ 0.0000092200000000, -0.0000053600000000, 0.0000712100000000 ] - [ -0.0000761300000000, 0.0005472900000000, 0.0002419600000000 ] - [ 0.0000761300000000, 0.0005472900000000, -0.0002419600000000 ] - [ 0.0000000000000000, -0.0006371700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004789000000000, 0.0000000000000000 ] - [ -0.0000218500000000, -0.0001982100000000, 0.0002133300000000 ] - [ -0.0000092200000000, -0.0000053600000000, -0.0000712100000000 ] - [ -0.0000281100000000, -0.0007100200000000, 0.0002530000000000 ] - [ 0.0000281100000000, -0.0007100200000000, -0.0002530000000000 ] - [ 0.0000000000000000, -0.0003043100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002127000000000, 0.0000000000000000 ] - [ -0.0002275500000000, -0.0006655700000000, 0.0004234100000000 ] - [ 0.0000319300000000, -0.0000438400000000, -0.0000459400000000 ] - [ -0.0000040000000000, 0.0000481800000000, -0.0000158500000000 ] - [ 0.0000040000000000, 0.0000481800000000, 0.0000158500000000 ] - [ 0.0000000000000000, 0.0004363400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004233700000000, 0.0000000000000000 ] - [ 0.0002275500000000, -0.0006655700000000, -0.0004234100000000 ] - [ -0.0000319300000000, -0.0000438400000000, 0.0000459400000000 ] - [ 0.0000000000000000, 0.0019384600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000457300000000, 0.0000000000000000 ] - [ -0.0000614800000000, 0.0028066300000000, 0.0009709300000000 ] - [ 0.0000614800000000, 0.0028066300000000, -0.0009709300000000 ] - [ 0.0000000000000000, -0.0011028800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008091200000000, 0.0000000000000000 ] - [ 0.0000591300000000, 0.0002428100000000, -0.0000629400000000 ] - [ -0.0000591300000000, 0.0002428100000000, 0.0000629400000000 ] - [ 0.0040556400000000, -0.0006419200000000, -0.0011809100000000 ] - [ 0.0015853300000000, 0.0005630200000000, -0.0005579800000000 ] - [ 0.0019633200000000, -0.0013494700000000, -0.0016021000000000 ] - [ 0.0014488800000000, -0.0015548200000000, 0.0001361500000000 ] - [ -0.0040556400000000, -0.0006419200000000, 0.0011809100000000 ] - [ -0.0015853300000000, 0.0005630200000000, 0.0005579800000000 ] - [ -0.0014488800000000, -0.0015548200000000, -0.0001361500000000 ] - [ -0.0019633200000000, -0.0013494700000000, 0.0016021000000000 ] - [ 0.0013832100000000, -0.0003193100000000, -0.0007412700000000 ] - [ 0.0014529900000000, 0.0004039400000000, -0.0007889100000000 ] - [ 0.0014396300000000, -0.0010866300000000, -0.0007698900000000 ] - [ 0.0014528800000000, -0.0007824300000000, -0.0008046500000000 ] - [ -0.0013832100000000, -0.0003193100000000, 0.0007412700000000 ] - [ -0.0014529900000000, 0.0004039400000000, 0.0007889100000000 ] - [ -0.0014528800000000, -0.0007824300000000, 0.0008046500000000 ] - [ -0.0014396300000000, -0.0010866300000000, 0.0007698900000000 ] - [ 0.0002644500000000, 0.0002056600000000, 0.0001495800000000 ] - [ -0.0000798700000000, -0.0002468300000000, 0.0002103000000000 ] - [ -0.0005242000000000, 0.0009298500000000, -0.0007236700000000 ] - [ -0.0006266000000000, 0.0011432700000000, -0.0005227900000000 ] - [ 0.0015201400000000, -0.0008523600000000, -0.0004863100000000 ] - [ 0.0022381100000000, 0.0003102700000000, 0.0002815800000000 ] - [ -0.0001062000000000, 0.0001607700000000, 0.0002828400000000 ] - [ -0.0000146000000000, 0.0001034600000000, 0.0000828400000000 ] - [ -0.0012854900000000, -0.0050808100000000, 0.0020753800000000 ] - [ -0.0008255100000000, -0.0012769700000000, -0.0007137600000000 ] - [ 0.0017587200000000, -0.0001039700000000, 0.0002414400000000 ] - [ 0.0021329700000000, -0.0007693100000000, -0.0002123300000000 ] - [ 0.0030857100000000, -0.0012677200000000, -0.0024103900000000 ] - [ 0.0027164600000000, -0.0007487700000000, -0.0017296800000000 ] - [ 0.0025065500000000, 0.0008959700000000, -0.0021842400000000 ] - [ 0.0022817600000000, 0.0004818100000000, -0.0016812900000000 ] - [ -0.0021329700000000, -0.0007693100000000, 0.0002123300000000 ] - [ -0.0017587200000000, -0.0001039700000000, -0.0002414400000000 ] - [ -0.0025065500000000, 0.0008959700000000, 0.0021842400000000 ] - [ -0.0022817600000000, 0.0004818100000000, 0.0016812900000000 ] - [ -0.0027164600000000, -0.0007487700000000, 0.0017296800000000 ] - [ -0.0030857100000000, -0.0012677200000000, 0.0024103900000000 ] - [ -0.0015201400000000, -0.0008523600000000, 0.0004863100000000 ] - [ -0.0022381100000000, 0.0003102700000000, -0.0002815800000000 ] - [ 0.0000146000000000, 0.0001034600000000, -0.0000828400000000 ] - [ 0.0001062000000000, 0.0001607700000000, -0.0002828400000000 ] - [ -0.0002644500000000, 0.0002056600000000, -0.0001495800000000 ] - [ 0.0000798700000000, -0.0002468300000000, -0.0002103000000000 ] - [ 0.0005242000000000, 0.0009298500000000, 0.0007236700000000 ] - [ 0.0006266000000000, 0.0011432700000000, 0.0005227900000000 ] - [ 0.0008255100000000, -0.0012769700000000, 0.0007137600000000 ] - [ 0.0012854900000000, -0.0050808100000000, -0.0020753800000000 ] - [ -0.0000259300000000, 0.0005960200000000, 0.0002415300000000 ] - [ -0.0000887800000000, -0.0000222600000000, 0.0001691900000000 ] - [ -0.0007941300000000, 0.0014130700000000, -0.0008900600000000 ] - [ -0.0008204800000000, 0.0012772600000000, -0.0009134100000000 ] - [ 0.0021369000000000, 0.0007269800000000, 0.0001270100000000 ] - [ 0.0021637400000000, 0.0005486900000000, 0.0001660500000000 ] - [ -0.0001188300000000, 0.0003237900000000, 0.0000841100000000 ] - [ -0.0001687200000000, 0.0005418200000000, 0.0002095200000000 ] - [ -0.0007313600000000, -0.0008873700000000, -0.0007447000000000 ] - [ -0.0008110400000000, -0.0010985100000000, -0.0008498500000000 ] - [ 0.0022188500000000, -0.0003465600000000, 0.0001807100000000 ] - [ 0.0022269700000000, -0.0002207000000000, 0.0003037600000000 ] - [ 0.0025243900000000, -0.0004111600000000, -0.0018936100000000 ] - [ 0.0025712200000000, -0.0005722600000000, -0.0019637800000000 ] - [ 0.0026435100000000, 0.0008542900000000, -0.0019656200000000 ] - [ 0.0026179800000000, 0.0007410400000000, -0.0019720000000000 ] - [ -0.0022269700000000, -0.0002207000000000, -0.0003037600000000 ] - [ -0.0022188500000000, -0.0003465600000000, -0.0001807100000000 ] - [ -0.0026435100000000, 0.0008542900000000, 0.0019656200000000 ] - [ -0.0026179800000000, 0.0007410400000000, 0.0019720000000000 ] - [ -0.0025712200000000, -0.0005722600000000, 0.0019637800000000 ] - [ -0.0025243900000000, -0.0004111600000000, 0.0018936100000000 ] - [ -0.0021369000000000, 0.0007269800000000, -0.0001270100000000 ] - [ -0.0021637400000000, 0.0005486900000000, -0.0001660500000000 ] - [ 0.0001687200000000, 0.0005418200000000, -0.0002095200000000 ] - [ 0.0001188300000000, 0.0003237900000000, -0.0000841100000000 ] - [ 0.0000259300000000, 0.0005960200000000, -0.0002415300000000 ] - [ 0.0000887800000000, -0.0000222600000000, -0.0001691900000000 ] - [ 0.0007941300000000, 0.0014130700000000, 0.0008900600000000 ] - [ 0.0008204800000000, 0.0012772600000000, 0.0009134100000000 ] - [ 0.0008110400000000, -0.0010985100000000, 0.0008498500000000 ] - [ 0.0007313600000000, -0.0008873700000000, 0.0007447000000000 ]- atom: 3 displacement: [ -0.0046190628057850, 0.0000000000000000, 0.0088692873894250 ] forces: - [ 0.0000388500000000, -0.0003078000000000, 0.0000168400000000 ] - [ 0.0000385300000000, -0.0006818700000000, 0.0000174500000000 ] - [ 0.0074633800000000, -0.0000426900000000, -0.0131108500000000 ] - [ -0.0001811000000000, -0.0001502400000000, 0.0004028100000000 ] - [ -0.0001873700000000, -0.0000265700000000, -0.0001685700000000 ] - [ 0.0000806500000000, -0.0000221500000000, 0.0001032900000000 ] - [ 0.0002536700000000, -0.0001005000000000, 0.0000983700000000 ] - [ 0.0002524000000000, 0.0003996800000000, 0.0001002700000000 ] - [ 0.0003298900000000, 0.0004965000000000, -0.0004722000000000 ] - [ -0.0001023600000000, 0.0004949600000000, 0.0001533800000000 ] - [ -0.0001873400000000, 0.0000275900000000, -0.0001694600000000 ] - [ 0.0000805400000000, 0.0000218900000000, 0.0001036000000000 ] - [ -0.0000466500000000, -0.0007565300000000, 0.0001770100000000 ] - [ -0.0000467400000000, -0.0002321600000000, 0.0001785900000000 ] - [ 0.0000245600000000, -0.0001499300000000, -0.0000716400000000 ] - [ -0.0000238800000000, -0.0001498700000000, 0.0000762800000000 ] - [ 0.0000273600000000, -0.0004877100000000, -0.0001959300000000 ] - [ -0.0000731800000000, 0.0001368100000000, 0.0002305100000000 ] - [ -0.0000041800000000, 0.0001627100000000, 0.0000002200000000 ] - [ -0.0000042600000000, 0.0001377500000000, 0.0000003900000000 ] - [ -0.0001097500000000, 0.0004953100000000, -0.0003729200000000 ] - [ 0.0000513700000000, 0.0004953700000000, 0.0004012500000000 ] - [ 0.0000283900000000, 0.0004876100000000, -0.0001986800000000 ] - [ -0.0000727800000000, -0.0001366100000000, 0.0002302100000000 ] - [ -0.0017871700000000, -0.0006037700000000, -0.0016395600000000 ] - [ 0.0003352200000000, -0.0005990900000000, 0.0013174200000000 ] - [ -0.0014961600000000, 0.0001705200000000, 0.0026186300000000 ] - [ -0.0014783300000000, 0.0010110700000000, 0.0025899700000000 ] - [ -0.0000583200000000, -0.0005974200000000, -0.0002233100000000 ] - [ 0.0000530500000000, -0.0005970500000000, 0.0001963000000000 ] - [ 0.0000082400000000, 0.0006295600000000, -0.0000059300000000 ] - [ 0.0000080000000000, 0.0005665600000000, -0.0000049200000000 ] - [ -0.0014231600000000, 0.0016787200000000, -0.0021095900000000 ] - [ 0.0014178500000000, 0.0004205400000000, -0.0000799500000000 ] - [ -0.0001430200000000, 0.0003068700000000, 0.0006008400000000 ] - [ 0.0014834000000000, -0.0016625300000000, 0.0019413200000000 ] - [ -0.0043340200000000, -0.0005625000000000, -0.0005699100000000 ] - [ -0.0014875200000000, 0.0006994400000000, 0.0014686200000000 ] - [ -0.0014291500000000, 0.0005385500000000, 0.0035010300000000 ] - [ -0.0030425300000000, -0.0014308700000000, 0.0021431800000000 ] - [ 0.0013972500000000, 0.0005009400000000, -0.0008927700000000 ] - [ 0.0014953500000000, 0.0006165400000000, -0.0005934600000000 ] - [ 0.0014015200000000, -0.0007910300000000, -0.0008574400000000 ] - [ 0.0014669200000000, -0.0004515700000000, -0.0007147800000000 ] - [ -0.0015093200000000, 0.0006180100000000, 0.0006563300000000 ] - [ -0.0014123200000000, 0.0005005800000000, 0.0009552100000000 ] - [ -0.0014387100000000, -0.0006618500000000, 0.0008323700000000 ] - [ -0.0015049800000000, -0.0003293400000000, 0.0006911900000000 ] - [ 0.0004268300000000, 0.0004415600000000, 0.0005597600000000 ] - [ -0.0001401700000000, -0.0003562700000000, -0.0000509700000000 ] - [ 0.0000513800000000, 0.0011039900000000, -0.0006645000000000 ] - [ -0.0012312700000000, 0.0013121000000000, -0.0017887000000000 ] - [ 0.0022628200000000, -0.0000383200000000, 0.0011177200000000 ] - [ 0.0021659300000000, 0.0005394800000000, -0.0003234700000000 ] - [ -0.0000617100000000, -0.0004789400000000, -0.0003382600000000 ] - [ 0.0001672600000000, 0.0006538800000000, -0.0000479900000000 ] - [ -0.0012992800000000, -0.0045293900000000, 0.0032303500000000 ] - [ -0.0007327000000000, -0.0014247600000000, -0.0013756000000000 ] - [ 0.0028031800000000, -0.0005281000000000, -0.0001521300000000 ] - [ 0.0025775600000000, -0.0003832100000000, -0.0001866000000000 ] - [ 0.0034504100000000, -0.0006104400000000, -0.0016742900000000 ] - [ 0.0025912400000000, -0.0007434200000000, -0.0024364100000000 ] - [ 0.0026013200000000, 0.0005992300000000, -0.0023392100000000 ] - [ 0.0027554300000000, 0.0006860700000000, -0.0029548700000000 ] - [ -0.0017927000000000, -0.0005341000000000, -0.0005750200000000 ] - [ -0.0015824400000000, -0.0003626600000000, -0.0005869000000000 ] - [ -0.0026130000000000, 0.0007197700000000, 0.0015742700000000 ] - [ -0.0024280500000000, 0.0006142000000000, 0.0009467200000000 ] - [ -0.0025911500000000, -0.0005546900000000, 0.0014653900000000 ] - [ -0.0017329600000000, -0.0006858800000000, 0.0022238300000000 ] - [ -0.0021075100000000, 0.0009565100000000, 0.0007213600000000 ] - [ -0.0022047300000000, 0.0003790900000000, -0.0007114500000000 ] - [ 0.0003833400000000, -0.0003511700000000, -0.0003806100000000 ] - [ 0.0001516500000000, 0.0007800100000000, -0.0006669500000000 ] - [ 0.0006397500000000, -0.0007476000000000, 0.0002276000000000 ] - [ 0.0000742000000000, 0.0000533100000000, -0.0003816900000000 ] - [ 0.0016728500000000, 0.0012698900000000, 0.0010654600000000 ] - [ 0.0003881400000000, 0.0010609200000000, -0.0000573800000000 ] - [ 0.0008862600000000, -0.0009465900000000, 0.0003528800000000 ] - [ 0.0003760600000000, 0.0020274800000000, 0.0048403200000000 ] - [ -0.0001342900000000, -0.0002053000000000, 0.0002850700000000 ] - [ -0.0000794600000000, -0.0001025300000000, 0.0000316100000000 ] - [ -0.0008292100000000, 0.0011047100000000, -0.0008006700000000 ] - [ -0.0008058700000000, 0.0012436300000000, -0.0009253400000000 ] - [ 0.0021924700000000, 0.0004111700000000, 0.0003736800000000 ] - [ 0.0021891100000000, 0.0005001000000000, 0.0000174600000000 ] - [ -0.0000912700000000, 0.0002286500000000, 0.0001203900000000 ] - [ -0.0000977300000000, -0.0000191400000000, 0.0002363000000000 ] - [ -0.0007379000000000, -0.0012214500000000, -0.0007941800000000 ] - [ -0.0008921200000000, -0.0011449500000000, -0.0009416200000000 ] - [ 0.0021951700000000, -0.0004363200000000, 0.0001752600000000 ] - [ 0.0021862300000000, -0.0005274900000000, 0.0001698300000000 ] - [ 0.0025860600000000, -0.0006780200000000, -0.0018816800000000 ] - [ 0.0025828400000000, -0.0006090000000000, -0.0020229900000000 ] - [ 0.0025405200000000, 0.0005876500000000, -0.0018293300000000 ] - [ 0.0026083800000000, 0.0006706000000000, -0.0020261200000000 ] - [ -0.0021845400000000, -0.0003913300000000, -0.0002180800000000 ] - [ -0.0021756700000000, -0.0004818700000000, -0.0002143600000000 ] - [ -0.0026432300000000, 0.0007113500000000, 0.0020728100000000 ] - [ -0.0025753700000000, 0.0006290500000000, 0.0018761500000000 ] - [ -0.0026008100000000, -0.0006907500000000, 0.0018790200000000 ] - [ -0.0025975300000000, -0.0006217300000000, 0.0020197300000000 ] - [ -0.0021782500000000, 0.0005068100000000, -0.0000153300000000 ] - [ -0.0021821200000000, 0.0004176700000000, -0.0003711600000000 ] - [ 0.0001163800000000, 0.0003224000000000, -0.0000946300000000 ] - [ 0.0001230000000000, 0.0000739300000000, -0.0002112300000000 ] - [ 0.0000802900000000, -0.0000975100000000, -0.0000464600000000 ] - [ 0.0001349400000000, -0.0002019600000000, -0.0002992600000000 ] - [ 0.0007895900000000, 0.0012673300000000, 0.0009278700000000 ] - [ 0.0008136400000000, 0.0011285200000000, 0.0008029900000000 ] - [ 0.0007259700000000, -0.0012278200000000, 0.0007868200000000 ] - [ 0.0008807800000000, -0.0011507800000000, 0.0009337600000000 ]- atom: 5 displacement: [ 0.0099999564476836, 0.0000000000000000, -0.0000295134618720 ] forces: - [ 0.0000019400000000, -0.0005261800000000, 0.0000133100000000 ] - [ -0.0000362400000000, -0.0005736300000000, -0.0000273900000000 ] - [ 0.0002625900000000, -0.0001723600000000, -0.0000734000000000 ] - [ -0.0000228000000000, -0.0001588100000000, 0.0000785000000000 ] - [ -0.0172227000000000, 0.0001354300000000, -0.0018735000000000 ] - [ 0.0000129700000000, 0.0000252800000000, 0.0000047000000000 ] - [ -0.0000575800000000, 0.0001177800000000, -0.0001128400000000 ] - [ -0.0002097200000000, 0.0003792800000000, -0.0000768800000000 ] - [ 0.0015781900000000, 0.0007273200000000, 0.0006885300000000 ] - [ 0.0000527000000000, 0.0004832200000000, 0.0001731800000000 ] - [ -0.0001284200000000, 0.0000540800000000, -0.0010420500000000 ] - [ -0.0001311900000000, 0.0000544200000000, -0.0010443100000000 ] - [ 0.0000521800000000, -0.0005067700000000, 0.0001724000000000 ] - [ 0.0015664700000000, -0.0002643700000000, 0.0006798200000000 ] - [ -0.0002092100000000, 0.0000810800000000, -0.0000772900000000 ] - [ -0.0000577300000000, -0.0001818200000000, -0.0001132600000000 ] - [ 0.0000681800000000, -0.0001147500000000, -0.0000341500000000 ] - [ 0.0000103700000000, 0.0000018500000000, 0.0000178300000000 ] - [ -0.0000229900000000, 0.0001407700000000, 0.0000788100000000 ] - [ 0.0002638000000000, 0.0001268900000000, -0.0000739600000000 ] - [ -0.0000363100000000, 0.0004169900000000, -0.0000273000000000 ] - [ 0.0000019700000000, 0.0004644500000000, 0.0000132600000000 ] - [ 0.0000131200000000, -0.0000498200000000, 0.0000364200000000 ] - [ 0.0000131200000000, -0.0000496200000000, 0.0000362400000000 ] - [ -0.0012748600000000, -0.0009186200000000, -0.0005472100000000 ] - [ 0.0000595700000000, -0.0005777400000000, 0.0000681400000000 ] - [ 0.0000388000000000, 0.0007449700000000, 0.0001663200000000 ] - [ 0.0003866500000000, 0.0001649000000000, 0.0005987700000000 ] - [ 0.0003867000000000, -0.0010319600000000, 0.0005999100000000 ] - [ 0.0000385000000000, -0.0004486900000000, 0.0001673200000000 ] - [ 0.0000605100000000, 0.0006168500000000, 0.0000687600000000 ] - [ -0.0012796600000000, 0.0002769500000000, -0.0005480200000000 ] - [ 0.0033379000000000, -0.0037988600000000, -0.0007917400000000 ] - [ 0.0014777300000000, 0.0005697600000000, -0.0007062100000000 ] - [ 0.0011891600000000, -0.0005691700000000, -0.0009016300000000 ] - [ 0.0014763800000000, -0.0006821500000000, -0.0006646500000000 ] - [ -0.0012446600000000, 0.0018685800000000, 0.0018065100000000 ] - [ -0.0010871500000000, 0.0007552500000000, 0.0009121300000000 ] - [ -0.0014349000000000, -0.0006149500000000, 0.0007916300000000 ] - [ -0.0017096200000000, -0.0009295500000000, 0.0007260600000000 ] - [ 0.0011954800000000, 0.0001861300000000, -0.0008208200000000 ] - [ 0.0014695800000000, 0.0004999000000000, -0.0007542600000000 ] - [ 0.0018184900000000, -0.0003649600000000, -0.0006362600000000 ] - [ 0.0016644700000000, 0.0007585600000000, 0.0002611000000000 ] - [ -0.0014289100000000, 0.0004348000000000, 0.0008852500000000 ] - [ -0.0017177700000000, 0.0005470500000000, 0.0006477600000000 ] - [ -0.0014269700000000, -0.0005306500000000, 0.0008409200000000 ] - [ 0.0004467300000000, -0.0049301400000000, 0.0007478500000000 ] - [ 0.0009850300000000, -0.0004967300000000, 0.0032826900000000 ] - [ -0.0003014200000000, -0.0003324100000000, 0.0001687500000000 ] - [ -0.0006377600000000, 0.0013009700000000, -0.0007975600000000 ] - [ -0.0008325400000000, 0.0012130700000000, -0.0008816100000000 ] - [ 0.0027755200000000, -0.0002310900000000, -0.0002872500000000 ] - [ 0.0021180800000000, 0.0004652200000000, 0.0001016300000000 ] - [ -0.0001161700000000, 0.0001792800000000, 0.0001457800000000 ] - [ -0.0000730900000000, 0.0003150200000000, 0.0001688000000000 ] - [ -0.0009853500000000, -0.0014078100000000, -0.0010589500000000 ] - [ -0.0010076400000000, -0.0012590200000000, -0.0010198300000000 ] - [ 0.0021612000000000, -0.0004504800000000, 0.0001956000000000 ] - [ 0.0022650800000000, -0.0002226100000000, 0.0000999700000000 ] - [ 0.0029903100000000, -0.0010973400000000, -0.0021715600000000 ] - [ 0.0023724800000000, -0.0006945800000000, -0.0019764600000000 ] - [ 0.0026131100000000, 0.0010029300000000, -0.0018508400000000 ] - [ 0.0025721700000000, 0.0006523400000000, -0.0019843700000000 ] - [ -0.0021372600000000, -0.0005180800000000, -0.0002334800000000 ] - [ -0.0022665000000000, -0.0003787700000000, -0.0002840200000000 ] - [ -0.0024118000000000, 0.0006551000000000, 0.0019850300000000 ] - [ -0.0026734200000000, 0.0006790600000000, 0.0018751100000000 ] - [ -0.0026271400000000, -0.0006619200000000, 0.0018848400000000 ] - [ -0.0027570100000000, 0.0004755700000000, 0.0019071200000000 ] - [ -0.0021577600000000, 0.0015194600000000, 0.0003830800000000 ] - [ -0.0021786800000000, 0.0004219600000000, -0.0002340300000000 ] - [ 0.0001859200000000, 0.0001781500000000, -0.0001514300000000 ] - [ 0.0001130500000000, 0.0002684200000000, -0.0001846200000000 ] - [ 0.0051191200000000, 0.0014084500000000, -0.0020781800000000 ] - [ 0.0001467300000000, -0.0001715300000000, -0.0001769600000000 ] - [ 0.0009331000000000, 0.0012609900000000, 0.0009697300000000 ] - [ 0.0007805300000000, 0.0011900600000000, 0.0008322100000000 ] - [ 0.0008101800000000, -0.0011887000000000, 0.0008111400000000 ] - [ -0.0000216900000000, -0.0003750700000000, 0.0004532800000000 ] - [ -0.0001021200000000, -0.0000349300000000, 0.0001456600000000 ] - [ -0.0000292900000000, -0.0001271300000000, 0.0001787000000000 ] - [ -0.0016404300000000, 0.0019986100000000, -0.0012728700000000 ] - [ -0.0008103200000000, 0.0011829300000000, -0.0009179700000000 ] - [ 0.0021040600000000, 0.0005396800000000, 0.0001050100000000 ] - [ 0.0022341300000000, 0.0004004100000000, 0.0001544300000000 ] - [ -0.0000684500000000, 0.0001309000000000, 0.0001533200000000 ] - [ 0.0051702300000000, 0.0016852300000000, -0.0018463400000000 ] - [ -0.0008396900000000, -0.0011815600000000, -0.0008963500000000 ] - [ -0.0006848600000000, -0.0011102900000000, -0.0007577400000000 ] - [ 0.0021920900000000, -0.0004965700000000, 0.0001550900000000 ] - [ 0.0022129100000000, 0.0006063200000000, 0.0007740400000000 ] - [ 0.0025096300000000, -0.0006210800000000, -0.0020274200000000 ] - [ 0.0027715100000000, -0.0006448400000000, -0.0019165600000000 ] - [ 0.0024339100000000, 0.0017765900000000, -0.0019938500000000 ] - [ 0.0025561900000000, 0.0006380800000000, -0.0020172300000000 ] - [ -0.0022530700000000, -0.0004533300000000, -0.0002871300000000 ] - [ -0.0016004100000000, -0.0011562700000000, -0.0006784600000000 ] - [ -0.0028097900000000, 0.0006053700000000, 0.0019242500000000 ] - [ -0.0021910600000000, 0.0002013600000000, 0.0017302400000000 ] - [ -0.0026111600000000, -0.0006476600000000, 0.0019170700000000 ] - [ -0.0025699600000000, -0.0002970500000000, 0.0020504200000000 ] - [ -0.0021054500000000, 0.0006970300000000, -0.0002889100000000 ] - [ -0.0022099900000000, 0.0004677500000000, -0.0001934800000000 ] - [ -0.0000859900000000, -0.0000272300000000, -0.0001623600000000 ] - [ 0.0012126500000000, -0.0002008300000000, 0.0029340000000000 ] - [ 0.0001426400000000, 0.0000104200000000, -0.0001617000000000 ] - [ 0.0000992800000000, -0.0001245500000000, -0.0001847900000000 ] - [ 0.0006111100000000, 0.0011128500000000, 0.0007074500000000 ] - [ 0.0006311600000000, 0.0009613600000000, 0.0006681500000000 ] - [ 0.0007872800000000, -0.0011583700000000, 0.0008467400000000 ] - [ 0.0009820300000000, -0.0010700200000000, 0.0009305900000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000359700000000, -0.0003265600000000, 0.0000219400000000 ] - [ 0.0000344200000000, -0.0002326600000000, -0.0000197900000000 ] - [ 0.0001725100000000, 0.0000485900000000, 0.0000592000000000 ] - [ 0.0000009900000000, -0.0001446800000000, -0.0000242700000000 ] - [ 0.0001295500000000, -0.0011459600000000, -0.0017335300000000 ] - [ 0.0000253400000000, -0.0001310000000000, -0.0000196700000000 ] - [ -0.0000552400000000, 0.0001938200000000, 0.0001253000000000 ] - [ 0.0001989500000000, 0.0008207300000000, -0.0004478600000000 ] - [ -0.0000053200000000, -0.0000138600000000, -0.0000947700000000 ] - [ 0.0000332100000000, 0.0002827000000000, 0.0001405000000000 ] - [ -0.0000529100000000, -0.0004888400000000, 0.0000974600000000 ] - [ -0.0000550400000000, -0.0004892000000000, 0.0001021900000000 ] - [ 0.0000328100000000, -0.0007070600000000, 0.0001395400000000 ] - [ -0.0000031400000000, -0.0010040900000000, -0.0000924900000000 ] - [ 0.0001976200000000, 0.0005155800000000, -0.0004452000000000 ] - [ -0.0000552500000000, -0.0001065000000000, 0.0001252900000000 ] - [ -0.0001145400000000, 0.0002430900000000, 0.0000613300000000 ] - [ 0.0000022300000000, 0.0001463100000000, 0.0001241400000000 ] - [ 0.0000010300000000, 0.0001559200000000, -0.0000241800000000 ] - [ 0.0001717400000000, 0.0003488200000000, 0.0000589800000000 ] - [ 0.0000343800000000, 0.0007570300000000, -0.0000196100000000 ] - [ -0.0000359300000000, 0.0006636400000000, 0.0000217000000000 ] - [ 0.0000494700000000, 0.0001903100000000, -0.0000965500000000 ] - [ 0.0000494400000000, 0.0001903500000000, -0.0000966200000000 ] - [ -0.0006383500000000, 0.0007107800000000, 0.0006978100000000 ] - [ 0.0000015500000000, -0.0005421100000000, -0.0000443800000000 ] - [ 0.0001265900000000, 0.0007786300000000, 0.0004119900000000 ] - [ -0.0006330000000000, 0.0009484700000000, -0.0008067300000000 ] - [ -0.0006306200000000, -0.0002467600000000, -0.0008055700000000 ] - [ 0.0001263600000000, -0.0004157900000000, 0.0004119400000000 ] - [ 0.0000017400000000, 0.0006536400000000, -0.0000441100000000 ] - [ -0.0006350600000000, 0.0019011800000000, 0.0006941000000000 ] - [ -0.0009410200000000, -0.0006204800000000, 0.0006284700000000 ] - [ 0.0014991000000000, 0.0000748300000000, -0.0007690800000000 ] - [ 0.0013335600000000, -0.0001710700000000, -0.0005353400000000 ] - [ 0.0014226800000000, -0.0000898300000000, -0.0009672900000000 ] - [ -0.0008923700000000, -0.0006798500000000, 0.0038320400000000 ] - [ -0.0015802000000000, -0.0000232300000000, 0.0005943700000000 ] - [ -0.0014518200000000, -0.0002242700000000, 0.0008939600000000 ] - [ -0.0014727800000000, 0.0000910900000000, 0.0005005700000000 ] - [ 0.0014344800000000, 0.0012114000000000, -0.0010474900000000 ] - [ 0.0014547100000000, 0.0008949100000000, -0.0006538800000000 ] - [ 0.0013262300000000, -0.0011374600000000, -0.0009550800000000 ] - [ 0.0020124900000000, -0.0017774400000000, 0.0022687100000000 ] - [ -0.0014851400000000, 0.0010292700000000, 0.0005822000000000 ] - [ -0.0015728700000000, 0.0009503100000000, 0.0010124600000000 ] - [ -0.0014073700000000, -0.0010411500000000, 0.0007790600000000 ] - [ -0.0038362300000000, -0.0017172400000000, 0.0021677900000000 ] - [ -0.0000824100000000, 0.0005110500000000, 0.0000140400000000 ] - [ -0.0000201300000000, 0.0002259500000000, 0.0001943500000000 ] - [ -0.0007927100000000, 0.0008690300000000, -0.0007233000000000 ] - [ -0.0008213000000000, 0.0010887200000000, -0.0008890900000000 ] - [ 0.0021723900000000, 0.0001658300000000, -0.0014134200000000 ] - [ 0.0022010200000000, 0.0005472000000000, 0.0002554700000000 ] - [ -0.0000777400000000, -0.0000751100000000, 0.0001532100000000 ] - [ -0.0000291200000000, -0.0002993700000000, 0.0002697000000000 ] - [ -0.0009602900000000, -0.0009784700000000, -0.0013459000000000 ] - [ -0.0007761000000000, -0.0009013700000000, -0.0007319500000000 ] - [ 0.0021456800000000, -0.0006036900000000, 0.0000484900000000 ] - [ 0.0021755300000000, -0.0007081600000000, 0.0003293900000000 ] - [ 0.0026550000000000, -0.0005602900000000, -0.0024742500000000 ] - [ 0.0025361800000000, -0.0004532300000000, -0.0017534100000000 ] - [ 0.0027080800000000, 0.0000981400000000, -0.0019017200000000 ] - [ 0.0025483500000000, 0.0005553600000000, -0.0020014100000000 ] - [ -0.0021377400000000, -0.0005559200000000, -0.0003519200000000 ] - [ -0.0021343200000000, -0.0007005600000000, -0.0000004000000000 ] - [ -0.0024321500000000, 0.0004986200000000, 0.0017573500000000 ] - [ -0.0025168600000000, 0.0005037400000000, 0.0020807800000000 ] - [ -0.0025978900000000, -0.0005626000000000, 0.0018421100000000 ] - [ -0.0012050800000000, -0.0006563000000000, 0.0016525600000000 ] - [ -0.0018749100000000, 0.0006030100000000, -0.0004943900000000 ] - [ -0.0021892900000000, 0.0005916500000000, -0.0000814500000000 ] - [ 0.0000820000000000, -0.0002599800000000, -0.0002723600000000 ] - [ 0.0000796200000000, -0.0001531200000000, -0.0001501500000000 ] - [ 0.0004653500000000, 0.0009096900000000, -0.0003573300000000 ] - [ 0.0000667700000000, 0.0001342500000000, -0.0002548400000000 ] - [ 0.0008660100000000, 0.0009105700000000, 0.0006445700000000 ] - [ 0.0008149600000000, 0.0010456500000000, 0.0009414000000000 ] - [ 0.0007970700000000, -0.0010401100000000, 0.0007928200000000 ] - [ 0.0011995200000000, -0.0008653700000000, 0.0007886400000000 ] - [ -0.0001348900000000, -0.0004572700000000, 0.0001804900000000 ] - [ -0.0001322700000000, -0.0005630500000000, 0.0000595100000000 ] - [ -0.0004213800000000, 0.0015017000000000, -0.0009367800000000 ] - [ -0.0008233500000000, 0.0013310600000000, -0.0009357400000000 ] - [ 0.0022357300000000, 0.0002185500000000, 0.0003869200000000 ] - [ 0.0022322700000000, 0.0003621800000000, 0.0000372200000000 ] - [ -0.0001475600000000, 0.0004358400000000, 0.0000772700000000 ] - [ 0.0002335900000000, 0.0012047000000000, -0.0000184100000000 ] - [ -0.0008039900000000, -0.0013254300000000, -0.0007867800000000 ] - [ -0.0007540000000000, -0.0014610500000000, -0.0010826300000000 ] - [ 0.0021808700000000, -0.0003274600000000, 0.0003066700000000 ] - [ 0.0024929700000000, -0.0003190600000000, -0.0001052600000000 ] - [ 0.0026660000000000, -0.0007949400000000, -0.0018221500000000 ] - [ 0.0027514800000000, -0.0008010400000000, -0.0021445900000000 ] - [ 0.0039842900000000, 0.0006157400000000, -0.0022439200000000 ] - [ 0.0025866100000000, 0.0007366800000000, -0.0020600900000000 ] - [ -0.0021690400000000, -0.0003713600000000, -0.0001341400000000 ] - [ -0.0022050300000000, -0.0007806300000000, -0.0018024000000000 ] - [ -0.0026478100000000, 0.0008454200000000, 0.0021492000000000 ] - [ -0.0025285800000000, 0.0007351200000000, 0.0014303000000000 ] - [ -0.0026358600000000, -0.0007441500000000, 0.0019006100000000 ] - [ -0.0024763700000000, -0.0012014800000000, 0.0020003500000000 ] - [ -0.0021947200000000, 0.0002105200000000, -0.0000589400000000 ] - [ -0.0022244200000000, 0.0003144500000000, -0.0003400200000000 ] - [ 0.0001938900000000, 0.0005265800000000, -0.0001364900000000 ] - [ 0.0001428500000000, 0.0008086700000000, -0.0002808600000000 ] - [ 0.0001854000000000, -0.0006031100000000, -0.0000618400000000 ] - [ 0.0001365700000000, -0.0003784100000000, -0.0001784500000000 ] - [ 0.0008438700000000, 0.0014691000000000, 0.0009960900000000 ] - [ 0.0006584100000000, 0.0013886900000000, 0.0003835300000000 ] - [ 0.0007989800000000, -0.0012832400000000, 0.0008394000000000 ] - [ 0.0008269800000000, -0.0015024600000000, 0.0010047300000000 ]- atom: 5 displacement: [ -0.0046190628057850, 0.0000000000000000, 0.0088692873894250 ] forces: - [ -0.0000268600000000, -0.0003985400000000, 0.0000506800000000 ] - [ 0.0000254600000000, -0.0003501600000000, -0.0000510400000000 ] - [ 0.0000396400000000, 0.0000499400000000, -0.0000506300000000 ] - [ -0.0000111900000000, -0.0002084400000000, 0.0000556200000000 ] - [ 0.0062237800000000, -0.0015974900000000, -0.0228802400000000 ] - [ -0.0000013600000000, -0.0000290800000000, 0.0001717500000000 ] - [ -0.0000827400000000, 0.0002052300000000, 0.0002251500000000 ] - [ 0.0000512400000000, -0.0003330800000000, -0.0001843600000000 ] - [ -0.0000861000000000, 0.0001752500000000, -0.0005378400000000 ] - [ 0.0000909500000000, 0.0003420500000000, 0.0004549400000000 ] - [ -0.0008654400000000, -0.0001131200000000, 0.0017198300000000 ] - [ -0.0008551200000000, -0.0001136600000000, 0.0016996300000000 ] - [ 0.0000909500000000, -0.0006474200000000, 0.0004545000000000 ] - [ -0.0000835500000000, -0.0008152900000000, -0.0005362000000000 ] - [ 0.0000517800000000, -0.0006343700000000, -0.0001854500000000 ] - [ -0.0000827400000000, -0.0000943700000000, 0.0002251600000000 ] - [ -0.0000617600000000, 0.0001072900000000, 0.0000001700000000 ] - [ 0.0000114900000000, 0.0001092100000000, 0.0001146300000000 ] - [ -0.0000111000000000, 0.0000909000000000, 0.0000556400000000 ] - [ 0.0000401300000000, 0.0003494500000000, -0.0000506800000000 ] - [ 0.0000255200000000, 0.0006398400000000, -0.0000510300000000 ] - [ -0.0000269100000000, 0.0005915500000000, 0.0000508000000000 ] - [ 0.0000259100000000, 0.0001086200000000, -0.0000568300000000 ] - [ 0.0000260300000000, 0.0001086900000000, -0.0000567000000000 ] - [ -0.0001084000000000, 0.0003236000000000, -0.0001113700000000 ] - [ 0.0000154200000000, -0.0007588900000000, 0.0001640800000000 ] - [ 0.0000706600000000, 0.0009422900000000, 0.0006781100000000 ] - [ -0.0001316800000000, 0.0007262200000000, -0.0007020000000000 ] - [ -0.0001334400000000, -0.0004687500000000, -0.0007039300000000 ] - [ 0.0000702700000000, -0.0002531000000000, 0.0006791100000000 ] - [ 0.0000148500000000, 0.0004352200000000, 0.0001644600000000 ] - [ -0.0001105600000000, 0.0015180200000000, -0.0001092000000000 ] - [ 0.0005126900000000, 0.0041652100000000, -0.0015696100000000 ] - [ 0.0015604900000000, 0.0002357300000000, -0.0003385400000000 ] - [ 0.0014804400000000, -0.0002513800000000, -0.0006102200000000 ] - [ 0.0014420100000000, -0.0003700700000000, -0.0009889600000000 ] - [ -0.0008189400000000, 0.0041866900000000, 0.0015415700000000 ] - [ -0.0014818300000000, 0.0001417300000000, 0.0009388600000000 ] - [ -0.0014238100000000, -0.0003580300000000, 0.0010466100000000 ] - [ -0.0015241700000000, -0.0002532500000000, 0.0005448300000000 ] - [ 0.0013821100000000, 0.0008686800000000, -0.0010050000000000 ] - [ 0.0014815800000000, 0.0007588100000000, -0.0005024400000000 ] - [ 0.0014223400000000, -0.0009777400000000, -0.0006094900000000 ] - [ 0.0020833500000000, 0.0030623500000000, -0.0000118300000000 ] - [ -0.0014640600000000, 0.0007525000000000, 0.0005600000000000 ] - [ -0.0014269500000000, 0.0008741200000000, 0.0009397700000000 ] - [ -0.0013458000000000, -0.0008864900000000, 0.0012121200000000 ] - [ -0.0023886900000000, 0.0030397800000000, -0.0000185300000000 ] - [ 0.0020208900000000, -0.0011236900000000, 0.0073169100000000 ] - [ 0.0000117600000000, 0.0001823300000000, 0.0000572700000000 ] - [ -0.0007812600000000, 0.0009752500000000, -0.0006715200000000 ] - [ -0.0008447600000000, 0.0011747200000000, -0.0009779700000000 ] - [ 0.0018201900000000, -0.0005057500000000, 0.0008000100000000 ] - [ 0.0021699200000000, 0.0006225900000000, 0.0000116200000000 ] - [ -0.0000915000000000, 0.0000060500000000, 0.0000974100000000 ] - [ -0.0000502700000000, -0.0001032600000000, 0.0002598900000000 ] - [ -0.0011932800000000, -0.0020373700000000, -0.0012960200000000 ] - [ -0.0008664400000000, -0.0009404400000000, -0.0007842200000000 ] - [ 0.0021507500000000, -0.0005978100000000, -0.0000634900000000 ] - [ 0.0021426600000000, -0.0005957200000000, 0.0003990600000000 ] - [ 0.0027153600000000, -0.0013422400000000, -0.0022867500000000 ] - [ 0.0027003200000000, -0.0004868900000000, -0.0019158900000000 ] - [ 0.0025932100000000, 0.0005311600000000, -0.0018165200000000 ] - [ 0.0025572900000000, 0.0005976900000000, -0.0020938700000000 ] - [ -0.0021448100000000, -0.0006355600000000, -0.0003646700000000 ] - [ -0.0021415300000000, -0.0005492300000000, 0.0000280700000000 ] - [ -0.0025762200000000, 0.0004928000000000, 0.0018877700000000 ] - [ -0.0025487200000000, 0.0006529700000000, 0.0020253100000000 ] - [ -0.0025637900000000, -0.0005375500000000, 0.0016618500000000 ] - [ -0.0027231100000000, -0.0013912300000000, 0.0028483300000000 ] - [ -0.0021324900000000, -0.0001810400000000, -0.0001724200000000 ] - [ -0.0021419500000000, 0.0005396600000000, -0.0005528500000000 ] - [ 0.0000574500000000, -0.0000997700000000, -0.0002362500000000 ] - [ 0.0000922600000000, -0.0000022400000000, -0.0001224500000000 ] - [ -0.0038399400000000, -0.0013924200000000, 0.0019651700000000 ] - [ 0.0000566100000000, 0.0001215900000000, -0.0005001300000000 ] - [ 0.0007929400000000, 0.0009703400000000, 0.0007426300000000 ] - [ 0.0008439000000000, 0.0011659100000000, 0.0009032500000000 ] - [ 0.0007319400000000, -0.0010286900000000, 0.0006098900000000 ] - [ 0.0013069800000000, -0.0019603100000000, 0.0014445600000000 ] - [ -0.0001211700000000, -0.0003044600000000, 0.0002092100000000 ] - [ -0.0001558200000000, -0.0004026800000000, 0.0000947600000000 ] - [ -0.0003132800000000, 0.0004116500000000, -0.0002833000000000 ] - [ -0.0008885400000000, 0.0013427000000000, -0.0011192000000000 ] - [ 0.0022288400000000, 0.0003693100000000, 0.0004181900000000 ] - [ 0.0022259300000000, 0.0002832400000000, 0.0000242500000000 ] - [ -0.0001573300000000, 0.0004240600000000, -0.0001694000000000 ] - [ -0.0039029500000000, -0.0011063200000000, 0.0022609500000000 ] - [ -0.0007760000000000, -0.0012052900000000, -0.0008251800000000 ] - [ -0.0008265500000000, -0.0014012800000000, -0.0009865800000000 ] - [ 0.0022285200000000, -0.0003786000000000, -0.0001652400000000 ] - [ 0.0022366800000000, -0.0010976500000000, 0.0002160800000000 ] - [ 0.0026359000000000, -0.0006457600000000, -0.0018774900000000 ] - [ 0.0026086800000000, -0.0008059800000000, -0.0020161400000000 ] - [ 0.0024642100000000, -0.0000932600000000, -0.0010564900000000 ] - [ 0.0026210200000000, 0.0007613100000000, -0.0022412200000000 ] - [ -0.0022000800000000, -0.0002960800000000, -0.0003777400000000 ] - [ -0.0025475000000000, -0.0014249800000000, 0.0004056700000000 ] - [ -0.0024821900000000, 0.0008119900000000, 0.0019866400000000 ] - [ -0.0024674200000000, -0.0000425300000000, 0.0016165000000000 ] - [ -0.0026272100000000, -0.0007006800000000, 0.0018085100000000 ] - [ -0.0025908700000000, -0.0007691600000000, 0.0020859000000000 ] - [ -0.0022278000000000, 0.0003230900000000, 0.0000102700000000 ] - [ -0.0022197700000000, 0.0003210600000000, -0.0004529500000000 ] - [ 0.0002265300000000, 0.0004848100000000, -0.0002741500000000 ] - [ 0.0021404800000000, -0.0008461500000000, 0.0067993700000000 ] - [ 0.0001633900000000, -0.0004058800000000, -0.0000713700000000 ] - [ 0.0001219100000000, -0.0002956100000000, -0.0002344200000000 ] - [ 0.0007539000000000, 0.0014309100000000, 0.0009445600000000 ] - [ 0.0004240800000000, 0.0003325500000000, 0.0004320300000000 ] - [ 0.0007757900000000, -0.0011963300000000, 0.0007507000000000 ] - [ 0.0008383900000000, -0.0013961000000000, 0.0010573700000000 ]- atom: 25 displacement: [ 0.0099999564476836, 0.0000000000000000, -0.0000295134618720 ] forces: - [ 0.0000566400000000, -0.0007400300000000, -0.0002458000000000 ] - [ 0.0000562000000000, -0.0002566300000000, -0.0002402000000000 ] - [ 0.0034921200000000, -0.0001472400000000, -0.0001908100000000 ] - [ -0.0000577700000000, -0.0001515400000000, 0.0003434100000000 ] - [ -0.0012792700000000, -0.0006410500000000, -0.0007912200000000 ] - [ 0.0000599400000000, 0.0000018900000000, 0.0000482800000000 ] - [ -0.0001047200000000, 0.0002205500000000, -0.0017375200000000 ] - [ -0.0001084400000000, 0.0000885800000000, -0.0017439500000000 ] - [ 0.0013966800000000, 0.0004949500000000, -0.0002884400000000 ] - [ -0.0001146300000000, 0.0004953000000000, 0.0002556300000000 ] - [ -0.0012767400000000, 0.0006358800000000, -0.0007862500000000 ] - [ 0.0000599200000000, -0.0000015500000000, 0.0000469700000000 ] - [ 0.0002422800000000, -0.0008639100000000, 0.0005223500000000 ] - [ 0.0002445900000000, -0.0001231200000000, 0.0005194700000000 ] - [ -0.0000454000000000, -0.0001515200000000, -0.0000889900000000 ] - [ -0.0000308900000000, -0.0001510100000000, 0.0000428100000000 ] - [ 0.0003844500000000, -0.0006301600000000, 0.0000529600000000 ] - [ 0.0000390600000000, 0.0001250000000000, 0.0000973900000000 ] - [ 0.0000230600000000, 0.0000913100000000, 0.0000212400000000 ] - [ 0.0000231300000000, 0.0002098100000000, 0.0000211100000000 ] - [ -0.0007555500000000, 0.0004914900000000, 0.0002976200000000 ] - [ 0.0000196800000000, 0.0004942500000000, 0.0001008700000000 ] - [ 0.0003857800000000, 0.0006287100000000, 0.0000532300000000 ] - [ 0.0000381700000000, -0.0001252800000000, 0.0000967300000000 ] - [ -0.0877559800000000, -0.0003217500000000, 0.0163428300000000 ] - [ 0.0005014800000000, -0.0005962900000000, 0.0006038500000000 ] - [ 0.0012819900000000, 0.0002447600000000, 0.0035170500000000 ] - [ 0.0012919500000000, 0.0009442100000000, 0.0035116100000000 ] - [ 0.0001534500000000, -0.0005999800000000, -0.0002580500000000 ] - [ 0.0000438800000000, -0.0005980500000000, 0.0002395100000000 ] - [ -0.0001253600000000, 0.0005111900000000, -0.0000420900000000 ] - [ -0.0001255600000000, 0.0006822100000000, -0.0000425500000000 ] - [ 0.0049127000000000, 0.0086743700000000, 0.0110396200000000 ] - [ 0.0018071600000000, 0.0003612700000000, -0.0000894200000000 ] - [ -0.0141765000000000, 0.0041984500000000, 0.0015735800000000 ] - [ 0.0016008100000000, -0.0008488400000000, -0.0001856100000000 ] - [ 0.0019688200000000, -0.0076129100000000, 0.0127298500000000 ] - [ -0.0010921600000000, 0.0007560300000000, 0.0014516700000000 ] - [ -0.0013022600000000, -0.0002711200000000, 0.0013569900000000 ] - [ -0.0170048200000000, -0.0053444100000000, 0.0031391400000000 ] - [ 0.0011897400000000, 0.0010911800000000, -0.0008860800000000 ] - [ 0.0014259200000000, 0.0005704500000000, -0.0007082700000000 ] - [ 0.0016811000000000, -0.0003227000000000, -0.0005975200000000 ] - [ 0.0014989000000000, -0.0002143600000000, -0.0006684300000000 ] - [ -0.0017202900000000, 0.0000168600000000, 0.0006561900000000 ] - [ -0.0014817200000000, 0.0005454200000000, 0.0008369500000000 ] - [ -0.0014098000000000, -0.0009030700000000, 0.0008775400000000 ] - [ -0.0012280400000000, -0.0007987600000000, 0.0009456900000000 ] - [ 0.0002520300000000, 0.0024626700000000, -0.0014609800000000 ] - [ -0.0002586400000000, -0.0003751900000000, -0.0000631600000000 ] - [ 0.0140517100000000, 0.0100172600000000, -0.0067247700000000 ] - [ -0.0010932400000000, 0.0012328900000000, -0.0010418000000000 ] - [ 0.0229966100000000, -0.0095299600000000, -0.0097967400000000 ] - [ 0.0020358300000000, 0.0006844700000000, -0.0004001200000000 ] - [ -0.0001801900000000, -0.0000050500000000, 0.0000603600000000 ] - [ 0.0030045200000000, 0.0003462600000000, 0.0001364200000000 ] - [ -0.0021019100000000, -0.0009142700000000, -0.0031507100000000 ] - [ -0.0008808800000000, -0.0015050500000000, -0.0012782500000000 ] - [ 0.0013008800000000, -0.0005899600000000, -0.0000573800000000 ] - [ 0.0046635000000000, 0.0005397200000000, -0.0002475600000000 ] - [ 0.0068825200000000, -0.0009523900000000, -0.0033470500000000 ] - [ 0.0021021100000000, -0.0006191700000000, -0.0026813700000000 ] - [ 0.0133333800000000, -0.0006847000000000, -0.0035902000000000 ] - [ 0.0024484400000000, 0.0004662500000000, -0.0023021200000000 ] - [ 0.0002955300000000, -0.0014617300000000, -0.0006387200000000 ] - [ -0.0030798100000000, -0.0003316200000000, -0.0004423400000000 ] - [ 0.0085283900000000, 0.0021611300000000, 0.0004990000000000 ] - [ -0.0027322100000000, 0.0008320200000000, 0.0015972700000000 ] - [ -0.0030794000000000, -0.0006796600000000, 0.0012128500000000 ] - [ 0.0016182200000000, -0.0004080700000000, 0.0004595800000000 ] - [ 0.0179260600000000, 0.0099409200000000, -0.0098717100000000 ] - [ -0.0023373800000000, 0.0002363800000000, -0.0007809000000000 ] - [ 0.0032320400000000, -0.0000368700000000, -0.0002027200000000 ] - [ 0.0000365400000000, 0.0003178700000000, -0.0002713100000000 ] - [ 0.0004680700000000, -0.0027734600000000, -0.0017686800000000 ] - [ -0.0000414700000000, 0.0000611200000000, -0.0003946100000000 ] - [ 0.0155893300000000, -0.0074359300000000, -0.0048011600000000 ] - [ 0.0005212300000000, 0.0011402200000000, 0.0006853200000000 ] - [ 0.0007406800000000, -0.0008697800000000, 0.0004496800000000 ] - [ -0.0004941900000000, -0.0014504300000000, -0.0013941700000000 ] - [ -0.0000450600000000, 0.0002066100000000, 0.0002102900000000 ] - [ -0.0000795200000000, -0.0001434800000000, 0.0001326900000000 ] - [ -0.0011902400000000, 0.0010791600000000, -0.0009173200000000 ] - [ -0.0008229900000000, 0.0013079200000000, -0.0009734100000000 ] - [ 0.0022022700000000, 0.0005632800000000, 0.0002147900000000 ] - [ 0.0021908800000000, 0.0004615900000000, 0.0001098500000000 ] - [ -0.0000395400000000, 0.0003685800000000, 0.0001233500000000 ] - [ -0.0002208400000000, 0.0003350000000000, 0.0002033100000000 ] - [ -0.0006031500000000, -0.0011432500000000, -0.0007584700000000 ] - [ -0.0008083100000000, -0.0011986400000000, -0.0008841800000000 ] - [ 0.0022769300000000, -0.0003385000000000, 0.0001352100000000 ] - [ 0.0021606100000000, -0.0004420700000000, 0.0001944000000000 ] - [ 0.0025204800000000, -0.0005106300000000, -0.0018330000000000 ] - [ 0.0026023700000000, -0.0006337800000000, -0.0020016500000000 ] - [ 0.0024283700000000, 0.0006205000000000, -0.0017836200000000 ] - [ 0.0026717800000000, 0.0007819800000000, -0.0020759200000000 ] - [ -0.0022162900000000, -0.0004756600000000, -0.0001898400000000 ] - [ -0.0021000300000000, -0.0005804600000000, -0.0002468100000000 ] - [ -0.0027542200000000, 0.0006799300000000, 0.0021165600000000 ] - [ -0.0025101000000000, 0.0005165900000000, 0.0018245200000000 ] - [ -0.0025789600000000, -0.0006644600000000, 0.0018978300000000 ] - [ -0.0026614500000000, -0.0007859100000000, 0.0020665000000000 ] - [ -0.0021744900000000, 0.0003592000000000, -0.0001677200000000 ] - [ -0.0021854900000000, 0.0004587300000000, -0.0002730300000000 ] - [ -0.0000047200000000, -0.0000191200000000, -0.0001294700000000 ] - [ 0.0001753000000000, -0.0000569500000000, -0.0002058700000000 ] - [ 0.0001689900000000, -0.0005136000000000, -0.0001220100000000 ] - [ 0.0001361200000000, -0.0001674900000000, -0.0001984500000000 ] - [ 0.0004220700000000, 0.0012971800000000, 0.0008129300000000 ] - [ 0.0007914400000000, 0.0010658600000000, 0.0007577700000000 ] - [ 0.0008059200000000, -0.0011736500000000, 0.0008463600000000 ] - [ 0.0010098600000000, -0.0012292100000000, 0.0009715200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004827800000000, 0.0002934300000000, 0.0007099900000000 ] - [ 0.0004827800000000, 0.0002934300000000, -0.0007099900000000 ] - [ 0.0000000000000000, -0.0026894500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007941300000000, 0.0000000000000000 ] - [ -0.0003167200000000, 0.0013038200000000, 0.0008707500000000 ] - [ 0.0000191100000000, 0.0000556900000000, -0.0001723600000000 ] - [ -0.0000958700000000, -0.0020592900000000, -0.0005259100000000 ] - [ 0.0000958700000000, -0.0020592900000000, 0.0005259100000000 ] - [ 0.0000000000000000, 0.0013729500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005457600000000, 0.0000000000000000 ] - [ 0.0003167200000000, 0.0013038200000000, -0.0008707500000000 ] - [ -0.0000191100000000, 0.0000556900000000, 0.0001723600000000 ] - [ -0.0001737700000000, -0.0000288500000000, -0.0006701100000000 ] - [ 0.0001737700000000, -0.0000288500000000, 0.0006701100000000 ] - [ 0.0000000000000000, 0.0003560600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000608600000000, 0.0000000000000000 ] - [ -0.0004335200000000, 0.0003496300000000, -0.0000812300000000 ] - [ 0.0001497300000000, 0.0001816400000000, 0.0004666300000000 ] - [ 0.0000163500000000, 0.0005054800000000, 0.0000440500000000 ] - [ -0.0000163500000000, 0.0005054800000000, -0.0000440500000000 ] - [ 0.0000000000000000, 0.0030749600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005906700000000, 0.0000000000000000 ] - [ 0.0004335200000000, 0.0003496300000000, 0.0000812300000000 ] - [ -0.0001497300000000, 0.0001816400000000, -0.0004666300000000 ] - [ 0.0000000000000000, -0.0782085500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021880500000000, 0.0000000000000000 ] - [ -0.0003495200000000, -0.0060942400000000, -0.0009555800000000 ] - [ 0.0003495200000000, -0.0060942400000000, 0.0009555800000000 ] - [ 0.0000000000000000, 0.0009011800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001831700000000, 0.0000000000000000 ] - [ -0.0000850600000000, 0.0017210600000000, 0.0001761500000000 ] - [ 0.0000850600000000, 0.0017210600000000, -0.0001761500000000 ] - [ 0.0084564800000000, 0.0075717900000000, 0.0042918100000000 ] - [ 0.0010177000000000, 0.0005316200000000, -0.0009501500000000 ] - [ 0.0089935600000000, 0.0025023100000000, 0.0085714900000000 ] - [ 0.0018903700000000, -0.0005991100000000, -0.0009788800000000 ] - [ -0.0084564800000000, 0.0075717900000000, -0.0042918100000000 ] - [ -0.0010177000000000, 0.0005316200000000, 0.0009501500000000 ] - [ -0.0018903700000000, -0.0005991100000000, 0.0009788800000000 ] - [ -0.0089935600000000, 0.0025023100000000, -0.0085714900000000 ] - [ 0.0013558100000000, 0.0023081400000000, -0.0009276700000000 ] - [ 0.0013955000000000, 0.0011754200000000, -0.0006949400000000 ] - [ 0.0013453200000000, 0.0006791400000000, -0.0008876600000000 ] - [ 0.0014810000000000, 0.0003773800000000, -0.0006753900000000 ] - [ -0.0013558100000000, 0.0023081400000000, 0.0009276700000000 ] - [ -0.0013955000000000, 0.0011754200000000, 0.0006949400000000 ] - [ -0.0014810000000000, 0.0003773800000000, 0.0006753900000000 ] - [ -0.0013453200000000, 0.0006791400000000, 0.0008876600000000 ] - [ 0.0004989300000000, -0.0013857800000000, 0.0006791400000000 ] - [ -0.0001883400000000, -0.0000256800000000, 0.0000739100000000 ] - [ 0.0105995600000000, 0.0164948400000000, -0.0116527200000000 ] - [ -0.0007635200000000, 0.0015230600000000, -0.0013325500000000 ] - [ -0.0067619000000000, 0.0087660300000000, 0.0056915600000000 ] - [ 0.0019382900000000, 0.0009682400000000, -0.0002917600000000 ] - [ -0.0001728700000000, 0.0005287400000000, 0.0000109800000000 ] - [ 0.0013281700000000, -0.0008769200000000, 0.0014634800000000 ] - [ 0.0005476400000000, -0.0004373900000000, 0.0010607500000000 ] - [ -0.0012492400000000, -0.0008325200000000, -0.0007396400000000 ] - [ 0.0023192000000000, -0.0000015800000000, -0.0002854800000000 ] - [ 0.0038783400000000, 0.0018927200000000, 0.0028995800000000 ] - [ 0.0046716400000000, 0.0040441500000000, -0.0023112700000000 ] - [ 0.0025603500000000, -0.0003295000000000, -0.0023899900000000 ] - [ 0.0027946600000000, 0.0057296500000000, -0.0005079500000000 ] - [ 0.0024758400000000, 0.0010427900000000, -0.0018160400000000 ] - [ -0.0038783400000000, 0.0018927200000000, -0.0028995800000000 ] - [ -0.0023192000000000, -0.0000015800000000, 0.0002854800000000 ] - [ -0.0027946600000000, 0.0057296500000000, 0.0005079500000000 ] - [ -0.0024758400000000, 0.0010427900000000, 0.0018160400000000 ] - [ -0.0025603500000000, -0.0003295000000000, 0.0023899900000000 ] - [ -0.0046716400000000, 0.0040441500000000, 0.0023112700000000 ] - [ 0.0067619000000000, 0.0087660300000000, -0.0056915600000000 ] - [ -0.0019382900000000, 0.0009682400000000, 0.0002917600000000 ] - [ -0.0013281700000000, -0.0008769200000000, -0.0014634800000000 ] - [ 0.0001728700000000, 0.0005287400000000, -0.0000109800000000 ] - [ -0.0004989300000000, -0.0013857800000000, -0.0006791400000000 ] - [ 0.0001883400000000, -0.0000256800000000, -0.0000739100000000 ] - [ -0.0105995600000000, 0.0164948400000000, 0.0116527200000000 ] - [ 0.0007635200000000, 0.0015230600000000, 0.0013325500000000 ] - [ 0.0012492400000000, -0.0008325200000000, 0.0007396400000000 ] - [ -0.0005476400000000, -0.0004373900000000, -0.0010607500000000 ] - [ -0.0002141400000000, -0.0014311000000000, -0.0000583700000000 ] - [ -0.0002331300000000, -0.0006490400000000, 0.0002241400000000 ] - [ -0.0009648000000000, 0.0005485400000000, -0.0007977700000000 ] - [ -0.0007352300000000, 0.0008345800000000, -0.0006971600000000 ] - [ 0.0023531600000000, -0.0002833900000000, 0.0003812000000000 ] - [ 0.0022432900000000, 0.0001313400000000, 0.0002881500000000 ] - [ -0.0000238200000000, -0.0005442500000000, 0.0004299400000000 ] - [ 0.0000993800000000, -0.0008188100000000, 0.0000707400000000 ] - [ -0.0007208700000000, -0.0018420100000000, -0.0010972300000000 ] - [ -0.0008741200000000, -0.0015003400000000, -0.0009053500000000 ] - [ 0.0020712100000000, -0.0008756100000000, 0.0002477300000000 ] - [ 0.0020501500000000, -0.0010789900000000, -0.0000997300000000 ] - [ 0.0028424100000000, -0.0013870500000000, -0.0021980300000000 ] - [ 0.0025917000000000, -0.0009354200000000, -0.0018433500000000 ] - [ 0.0024624100000000, 0.0000982600000000, -0.0019439500000000 ] - [ 0.0024700700000000, 0.0002546500000000, -0.0018726200000000 ] - [ -0.0020501500000000, -0.0010789900000000, 0.0000997300000000 ] - [ -0.0020712100000000, -0.0008756100000000, -0.0002477300000000 ] - [ -0.0024624100000000, 0.0000982600000000, 0.0019439500000000 ] - [ -0.0024700700000000, 0.0002546500000000, 0.0018726200000000 ] - [ -0.0025917000000000, -0.0009354200000000, 0.0018433500000000 ] - [ -0.0028424100000000, -0.0013870500000000, 0.0021980300000000 ] - [ -0.0023531600000000, -0.0002833900000000, -0.0003812000000000 ] - [ -0.0022432900000000, 0.0001313400000000, -0.0002881500000000 ] - [ -0.0000993800000000, -0.0008188100000000, -0.0000707400000000 ] - [ 0.0000238200000000, -0.0005442500000000, -0.0004299400000000 ] - [ 0.0002141400000000, -0.0014311000000000, 0.0000583700000000 ] - [ 0.0002331300000000, -0.0006490400000000, -0.0002241400000000 ] - [ 0.0009648000000000, 0.0005485400000000, 0.0007977700000000 ] - [ 0.0007352300000000, 0.0008345800000000, 0.0006971600000000 ] - [ 0.0008741200000000, -0.0015003400000000, 0.0009053500000000 ] - [ 0.0007208700000000, -0.0018420100000000, 0.0010972300000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004834400000000, -0.0012846600000000, -0.0007103600000000 ] - [ -0.0004834400000000, -0.0012846600000000, 0.0007103600000000 ] - [ 0.0000000000000000, 0.0023870300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004913000000000, 0.0000000000000000 ] - [ 0.0003190600000000, -0.0013080400000000, -0.0008745500000000 ] - [ -0.0000191800000000, -0.0000557100000000, 0.0001726300000000 ] - [ 0.0000970000000000, 0.0023601200000000, 0.0005219200000000 ] - [ -0.0000970000000000, 0.0023601200000000, -0.0005219200000000 ] - [ 0.0000000000000000, -0.0003801600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004438300000000, 0.0000000000000000 ] - [ -0.0003190600000000, -0.0013080400000000, 0.0008745500000000 ] - [ 0.0000191800000000, -0.0000557100000000, -0.0001726300000000 ] - [ 0.0001723900000000, -0.0009598500000000, 0.0006699400000000 ] - [ -0.0001723900000000, -0.0009598500000000, -0.0006699400000000 ] - [ 0.0000000000000000, -0.0006569100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003618700000000, 0.0000000000000000 ] - [ 0.0004343100000000, -0.0003524900000000, 0.0000805000000000 ] - [ -0.0001492600000000, -0.0001813400000000, -0.0004662500000000 ] - [ -0.0000163500000000, -0.0002043900000000, -0.0000439100000000 ] - [ 0.0000163500000000, -0.0002043900000000, 0.0000439100000000 ] - [ 0.0000000000000000, -0.0020569000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003987400000000, 0.0000000000000000 ] - [ -0.0004343100000000, -0.0003524900000000, -0.0000805000000000 ] - [ 0.0001492600000000, -0.0001813400000000, 0.0004662500000000 ] - [ 0.0000000000000000, 0.0766878500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009920800000000, 0.0000000000000000 ] - [ 0.0003554900000000, 0.0072875500000000, 0.0009586100000000 ] - [ -0.0003554900000000, 0.0072875500000000, -0.0009586100000000 ] - [ 0.0000000000000000, -0.0020951600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013777100000000, 0.0000000000000000 ] - [ 0.0000850500000000, -0.0005258300000000, -0.0001757500000000 ] - [ -0.0000850500000000, -0.0005258300000000, 0.0001757500000000 ] - [ -0.0056002500000000, -0.0064870400000000, -0.0058489100000000 ] - [ 0.0018894300000000, 0.0005853900000000, -0.0005945600000000 ] - [ -0.0060411800000000, -0.0036158700000000, -0.0100880800000000 ] - [ 0.0010152000000000, -0.0005156900000000, -0.0005643000000000 ] - [ 0.0056002500000000, -0.0064870400000000, 0.0058489100000000 ] - [ -0.0018894300000000, 0.0005853900000000, 0.0005945600000000 ] - [ -0.0010152000000000, -0.0005156900000000, 0.0005643000000000 ] - [ 0.0060411800000000, -0.0036158700000000, 0.0100880800000000 ] - [ 0.0015506800000000, -0.0011905100000000, -0.0006186800000000 ] - [ 0.0015112900000000, -0.0000591200000000, -0.0008508900000000 ] - [ 0.0015617900000000, -0.0017956100000000, -0.0006585600000000 ] - [ 0.0014261200000000, -0.0014930900000000, -0.0008717600000000 ] - [ -0.0015506800000000, -0.0011905100000000, 0.0006186800000000 ] - [ -0.0015112900000000, -0.0000591200000000, 0.0008508900000000 ] - [ -0.0014261200000000, -0.0014930900000000, 0.0008717600000000 ] - [ -0.0015617900000000, -0.0017956100000000, 0.0006585600000000 ] - [ -0.0007211800000000, 0.0010716900000000, -0.0003470300000000 ] - [ -0.0000273600000000, -0.0002794000000000, 0.0002573500000000 ] - [ -0.0119106700000000, -0.0137678200000000, 0.0094791900000000 ] - [ -0.0008527100000000, 0.0008503900000000, -0.0003963300000000 ] - [ 0.0114268600000000, -0.0079830000000000, -0.0054025300000000 ] - [ 0.0024341700000000, -0.0000491400000000, 0.0006732200000000 ] - [ -0.0000428400000000, -0.0002235700000000, 0.0003202600000000 ] - [ -0.0015359700000000, 0.0011901600000000, -0.0011272100000000 ] - [ -0.0021610800000000, -0.0019257000000000, -0.0027854800000000 ] - [ -0.0003672100000000, -0.0015398100000000, -0.0009854500000000 ] - [ 0.0020569200000000, -0.0009192400000000, 0.0006690100000000 ] - [ 0.0005015800000000, -0.0028205900000000, -0.0025134400000000 ] - [ 0.0005424700000000, -0.0054353600000000, -0.0014513000000000 ] - [ 0.0026200300000000, -0.0009703500000000, -0.0015081800000000 ] - [ 0.0023080200000000, -0.0043631900000000, -0.0034503700000000 ] - [ 0.0027015400000000, 0.0002563000000000, -0.0020840600000000 ] - [ -0.0005015800000000, -0.0028205900000000, 0.0025134400000000 ] - [ -0.0020569200000000, -0.0009192400000000, -0.0006690100000000 ] - [ -0.0023080200000000, -0.0043631900000000, 0.0034503700000000 ] - [ -0.0027015400000000, 0.0002563000000000, 0.0020840600000000 ] - [ -0.0026200300000000, -0.0009703500000000, 0.0015081800000000 ] - [ -0.0005424700000000, -0.0054353600000000, 0.0014513000000000 ] - [ -0.0114268600000000, -0.0079830000000000, 0.0054025300000000 ] - [ -0.0024341700000000, -0.0000491400000000, -0.0006732200000000 ] - [ 0.0015359700000000, 0.0011901600000000, 0.0011272100000000 ] - [ 0.0000428400000000, -0.0002235700000000, -0.0003202600000000 ] - [ 0.0007211800000000, 0.0010716900000000, 0.0003470300000000 ] - [ 0.0000273600000000, -0.0002794000000000, -0.0002573500000000 ] - [ 0.0119106700000000, -0.0137678200000000, -0.0094791900000000 ] - [ 0.0008527100000000, 0.0008503900000000, 0.0003963300000000 ] - [ 0.0003672100000000, -0.0015398100000000, 0.0009854500000000 ] - [ 0.0021610800000000, -0.0019257000000000, 0.0027854800000000 ] - [ -0.0000002400000000, 0.0011231800000000, 0.0003893300000000 ] - [ 0.0000178700000000, 0.0003442800000000, 0.0001068700000000 ] - [ -0.0006512100000000, 0.0018242300000000, -0.0009312700000000 ] - [ -0.0008810600000000, 0.0015384700000000, -0.0010323200000000 ] - [ 0.0020205300000000, 0.0012013000000000, 0.0000019400000000 ] - [ 0.0021306600000000, 0.0007862400000000, 0.0000952900000000 ] - [ -0.0001912100000000, 0.0008484500000000, -0.0000996300000000 ] - [ -0.0003153300000000, 0.0011240400000000, 0.0002611600000000 ] - [ -0.0008954000000000, -0.0005319600000000, -0.0006329900000000 ] - [ -0.0007424400000000, -0.0008733700000000, -0.0008243900000000 ] - [ 0.0023022500000000, -0.0000431500000000, 0.0001352300000000 ] - [ 0.0023232200000000, 0.0001597600000000, 0.0004828400000000 ] - [ 0.0023381900000000, 0.0000865400000000, -0.0017020700000000 ] - [ 0.0025882500000000, -0.0003647100000000, -0.0020556000000000 ] - [ 0.0027172400000000, 0.0012009100000000, -0.0019551500000000 ] - [ 0.0027099100000000, 0.0010445300000000, -0.0020268800000000 ] - [ -0.0023232200000000, 0.0001597600000000, -0.0004828400000000 ] - [ -0.0023022500000000, -0.0000431500000000, -0.0001352300000000 ] - [ -0.0027172400000000, 0.0012009100000000, 0.0019551500000000 ] - [ -0.0027099100000000, 0.0010445300000000, 0.0020268800000000 ] - [ -0.0025882500000000, -0.0003647100000000, 0.0020556000000000 ] - [ -0.0023381900000000, 0.0000865400000000, 0.0017020700000000 ] - [ -0.0020205300000000, 0.0012013000000000, -0.0000019400000000 ] - [ -0.0021306600000000, 0.0007862400000000, -0.0000952900000000 ] - [ 0.0003153300000000, 0.0011240400000000, -0.0002611600000000 ] - [ 0.0001912100000000, 0.0008484500000000, 0.0000996300000000 ] - [ 0.0000002400000000, 0.0011231800000000, -0.0003893300000000 ] - [ -0.0000178700000000, 0.0003442800000000, -0.0001068700000000 ] - [ 0.0006512100000000, 0.0018242300000000, 0.0009312700000000 ] - [ 0.0008810600000000, 0.0015384700000000, 0.0010323200000000 ] - [ 0.0007424400000000, -0.0008733700000000, 0.0008243900000000 ] - [ 0.0008954000000000, -0.0005319600000000, 0.0006329900000000 ]- atom: 25 displacement: [ -0.0046190628057850, 0.0000000000000000, 0.0088692873894250 ] forces: - [ -0.0004987300000000, 0.0004523500000000, 0.0007360200000000 ] - [ -0.0004985000000000, -0.0014419000000000, 0.0007362300000000 ] - [ -0.0011371100000000, -0.0001504600000000, -0.0013008900000000 ] - [ -0.0001665200000000, -0.0001519600000000, 0.0010559000000000 ] - [ 0.0001043700000000, 0.0009119700000000, -0.0000001400000000 ] - [ 0.0000333300000000, -0.0000396300000000, 0.0001740800000000 ] - [ -0.0014210300000000, -0.0007457700000000, 0.0026609400000000 ] - [ -0.0014017300000000, 0.0010404300000000, 0.0026257900000000 ] - [ -0.0003248800000000, 0.0004967700000000, -0.0003432700000000 ] - [ -0.0001073500000000, 0.0004954800000000, 0.0002654800000000 ] - [ 0.0001041600000000, -0.0009106800000000, 0.0000023400000000 ] - [ 0.0000333600000000, 0.0000401200000000, 0.0001733100000000 ] - [ 0.0001249900000000, -0.0007663300000000, -0.0000890500000000 ] - [ 0.0001263800000000, -0.0002218200000000, -0.0000910300000000 ] - [ 0.0001071100000000, -0.0001513000000000, -0.0001366200000000 ] - [ -0.0000637400000000, -0.0001511000000000, 0.0001356600000000 ] - [ 0.0003520000000000, -0.0004259900000000, -0.0004505400000000 ] - [ 0.0001322400000000, 0.0003070500000000, 0.0007113600000000 ] - [ -0.0000040400000000, 0.0002347400000000, -0.0000115900000000 ] - [ -0.0000040300000000, 0.0000673400000000, -0.0000118600000000 ] - [ 0.0006357500000000, 0.0004971500000000, -0.0023952000000000 ] - [ -0.0000156400000000, 0.0004948600000000, 0.0004646700000000 ] - [ 0.0003508700000000, 0.0004204000000000, -0.0004505200000000 ] - [ 0.0001315600000000, -0.0003071300000000, 0.0007105200000000 ] - [ 0.0548045300000000, -0.0008032300000000, -0.0765680600000000 ] - [ 0.0003082700000000, -0.0005985700000000, 0.0014757100000000 ] - [ 0.0025221900000000, -0.0000821900000000, 0.0010644800000000 ] - [ 0.0025290100000000, 0.0012900200000000, 0.0010756900000000 ] - [ -0.0003009000000000, -0.0005984300000000, -0.0003468100000000 ] - [ 0.0001932900000000, -0.0005974300000000, 0.0004054400000000 ] - [ 0.0000205900000000, 0.0007926300000000, 0.0000748200000000 ] - [ 0.0000205300000000, 0.0004020700000000, 0.0000739200000000 ] - [ 0.0079365700000000, -0.0001912500000000, -0.0182487200000000 ] - [ 0.0022147900000000, 0.0005343100000000, 0.0001621400000000 ] - [ 0.0142993500000000, 0.0026575900000000, 0.0063662400000000 ] - [ 0.0014842600000000, -0.0010534400000000, 0.0001217500000000 ] - [ 0.0049951900000000, 0.0013375800000000, -0.0166963200000000 ] - [ -0.0006866100000000, 0.0005850000000000, 0.0017085000000000 ] - [ -0.0014215800000000, -0.0000676900000000, 0.0016617800000000 ] - [ 0.0112512400000000, -0.0037813800000000, 0.0079062300000000 ] - [ 0.0016821400000000, -0.0003483400000000, -0.0009456900000000 ] - [ 0.0014616500000000, 0.0008068900000000, -0.0004459300000000 ] - [ 0.0013583600000000, -0.0008822000000000, -0.0010173700000000 ] - [ 0.0015651800000000, -0.0002101100000000, -0.0007527200000000 ] - [ -0.0012231700000000, 0.0014664200000000, 0.0006028400000000 ] - [ -0.0014438400000000, 0.0003077000000000, 0.0011020100000000 ] - [ -0.0013412700000000, -0.0009009400000000, 0.0007959800000000 ] - [ -0.0015491300000000, -0.0002342600000000, 0.0005278500000000 ] - [ -0.0011999400000000, -0.0006766100000000, 0.0032312400000000 ] - [ -0.0002883700000000, -0.0004195300000000, -0.0001055900000000 ] - [ -0.0157684900000000, -0.0125678900000000, 0.0125057900000000 ] - [ -0.0008041300000000, 0.0013195100000000, -0.0016556900000000 ] - [ -0.0132959700000000, 0.0075834900000000, 0.0155691000000000 ] - [ 0.0020573400000000, 0.0007256400000000, -0.0006967200000000 ] - [ -0.0001574300000000, 0.0000474000000000, -0.0001214700000000 ] - [ -0.0025828900000000, 0.0018755700000000, -0.0008678700000000 ] - [ -0.0016143600000000, -0.0006141600000000, 0.0025384900000000 ] - [ -0.0013272100000000, -0.0015997100000000, -0.0013828800000000 ] - [ 0.0023951600000000, -0.0008275900000000, -0.0007240500000000 ] - [ 0.0001879400000000, -0.0012107300000000, -0.0014877800000000 ] - [ -0.0023216800000000, -0.0027257500000000, 0.0089749200000000 ] - [ 0.0024762400000000, -0.0009254100000000, -0.0021709700000000 ] - [ -0.0028800900000000, 0.0009714900000000, 0.0015679400000000 ] - [ 0.0022385100000000, 0.0006482800000000, -0.0027512400000000 ] - [ -0.0042002000000000, 0.0002975300000000, -0.0018771900000000 ] - [ -0.0019878900000000, -0.0000912900000000, -0.0011184600000000 ] - [ -0.0080311000000000, 0.0003583400000000, 0.0055585700000000 ] - [ -0.0029434600000000, 0.0006509900000000, 0.0011505000000000 ] - [ -0.0027056400000000, -0.0003743600000000, 0.0017295300000000 ] - [ -0.0075798600000000, 0.0012565800000000, 0.0125966700000000 ] - [ -0.0181064400000000, -0.0069573300000000, 0.0153176200000000 ] - [ -0.0023113700000000, 0.0001945400000000, -0.0010827400000000 ] - [ -0.0023873000000000, -0.0015643900000000, -0.0012056300000000 ] - [ 0.0000554100000000, 0.0002547300000000, -0.0004546100000000 ] - [ -0.0009838900000000, 0.0003814600000000, 0.0029032600000000 ] - [ -0.0000748700000000, 0.0001163600000000, -0.0004378700000000 ] - [ -0.0145081200000000, 0.0155310600000000, 0.0146497600000000 ] - [ 0.0008130000000000, 0.0010527900000000, 0.0000715000000000 ] - [ 0.0002938000000000, -0.0007759100000000, 0.0003441400000000 ] - [ 0.0000123500000000, -0.0017580800000000, 0.0042747600000000 ] - [ -0.0002711800000000, -0.0008518600000000, 0.0003960100000000 ] - [ -0.0000651600000000, 0.0000184000000000, -0.0001793400000000 ] - [ -0.0006545900000000, 0.0011026500000000, -0.0007245500000000 ] - [ -0.0008801100000000, 0.0013014500000000, -0.0009699200000000 ] - [ 0.0021552300000000, 0.0001010600000000, 0.0007725500000000 ] - [ 0.0021682300000000, 0.0005847400000000, -0.0001569000000000 ] - [ -0.0001991700000000, 0.0004202300000000, 0.0001198800000000 ] - [ -0.0000298000000000, -0.0001388400000000, 0.0002697500000000 ] - [ -0.0007169100000000, -0.0013921900000000, -0.0007494600000000 ] - [ -0.0008476500000000, -0.0010889700000000, -0.0010070700000000 ] - [ 0.0021362600000000, -0.0004367000000000, 0.0002218400000000 ] - [ 0.0021942600000000, -0.0004862600000000, 0.0001760900000000 ] - [ 0.0027223800000000, -0.0009717900000000, -0.0019874000000000 ] - [ 0.0026169600000000, -0.0005462900000000, -0.0021463400000000 ] - [ 0.0026312800000000, 0.0006510100000000, -0.0018239200000000 ] - [ 0.0026173800000000, 0.0007019000000000, -0.0020899300000000 ] - [ -0.0021773600000000, -0.0004321600000000, -0.0002142500000000 ] - [ -0.0022352300000000, -0.0004819700000000, -0.0001661700000000 ] - [ -0.0025531500000000, 0.0006485800000000, 0.0020778200000000 ] - [ -0.0025661200000000, 0.0005963200000000, 0.0018120400000000 ] - [ -0.0025670400000000, -0.0007531000000000, 0.0017556500000000 ] - [ -0.0024614600000000, -0.0003269100000000, 0.0019149600000000 ] - [ -0.0022159600000000, 0.0008178600000000, 0.0003840900000000 ] - [ -0.0022033400000000, 0.0003335200000000, -0.0005464400000000 ] - [ 0.0001835900000000, 0.0004401000000000, -0.0000642500000000 ] - [ 0.0000127200000000, -0.0001197400000000, -0.0002107500000000 ] - [ -0.0000613100000000, 0.0005475500000000, 0.0000637700000000 ] - [ 0.0001479100000000, -0.0003188900000000, -0.0005115000000000 ] - [ 0.0009631200000000, 0.0012707100000000, 0.0010037500000000 ] - [ 0.0007388900000000, 0.0010709900000000, 0.0007592800000000 ] - [ 0.0007722100000000, -0.0012833100000000, 0.0007221400000000 ] - [ 0.0009026100000000, -0.0009804400000000, 0.0009801800000000 ]- atom: 33 displacement: [ 0.0099999564476836, 0.0000000000000000, -0.0000295134618720 ] forces: - [ -0.0000327500000000, -0.0004705000000000, 0.0000920800000000 ] - [ 0.0002633200000000, -0.0004700700000000, -0.0001482500000000 ] - [ 0.0012283600000000, -0.0027377200000000, -0.0025924800000000 ] - [ -0.0001200600000000, -0.0002816000000000, -0.0001044600000000 ] - [ 0.0018985600000000, -0.0024013300000000, -0.0000724500000000 ] - [ 0.0000264200000000, 0.0000461900000000, 0.0001324300000000 ] - [ 0.0004288000000000, 0.0001414200000000, 0.0002385700000000 ] - [ 0.0023151500000000, 0.0006596700000000, -0.0005889200000000 ] - [ 0.0014257000000000, 0.0040289600000000, -0.0019474600000000 ] - [ -0.0000947400000000, 0.0005742500000000, -0.0000173800000000 ] - [ 0.0002059600000000, -0.0005491100000000, 0.0008185100000000 ] - [ 0.0003657600000000, 0.0001275200000000, 0.0001558300000000 ] - [ 0.0000263700000000, -0.0004470200000000, 0.0000479500000000 ] - [ -0.0017986300000000, 0.0014936800000000, 0.0008177100000000 ] - [ 0.0000585500000000, -0.0000787800000000, -0.0000316000000000 ] - [ 0.0000246500000000, -0.0001499400000000, 0.0000595000000000 ] - [ -0.0002575600000000, -0.0000180000000000, -0.0002135000000000 ] - [ 0.0000171200000000, 0.0000012300000000, 0.0000411100000000 ] - [ -0.0000092900000000, 0.0001505100000000, 0.0000101800000000 ] - [ -0.0000212200000000, 0.0001369500000000, -0.0000689900000000 ] - [ 0.0000131100000000, 0.0006346200000000, 0.0000990900000000 ] - [ 0.0000487600000000, 0.0004180800000000, 0.0001524800000000 ] - [ 0.0000233500000000, 0.0000298500000000, 0.0000006500000000 ] - [ -0.0002634900000000, 0.0001202600000000, -0.0001077000000000 ] - [ 0.0034248800000000, 0.0064379500000000, 0.0091520500000000 ] - [ 0.0003582700000000, -0.0010322400000000, 0.0010444100000000 ] - [ 0.0001480500000000, 0.0001625700000000, 0.0001111900000000 ] - [ -0.0155846100000000, -0.0068783000000000, 0.0062626400000000 ] - [ -0.0002641400000000, -0.0006953600000000, 0.0001232000000000 ] - [ -0.0000276000000000, -0.0006560500000000, -0.0000057900000000 ] - [ 0.0000451700000000, 0.0005706300000000, 0.0001491700000000 ] - [ 0.0002255700000000, 0.0007044800000000, 0.0000108100000000 ] - [ -0.1796900200000000, -0.0013120200000000, -0.0030884700000000 ] - [ 0.0013484900000000, 0.0005428800000000, -0.0006102500000000 ] - [ 0.0014118300000000, -0.0004114100000000, -0.0003562400000000 ] - [ 0.0014194000000000, -0.0007669000000000, 0.0012541200000000 ] - [ -0.0006020000000000, 0.0006672600000000, 0.0023175400000000 ] - [ -0.0042603900000000, 0.0013625100000000, 0.0026219900000000 ] - [ -0.0012357700000000, -0.0006196800000000, 0.0012477000000000 ] - [ -0.0018781600000000, 0.0016211100000000, 0.0014431700000000 ] - [ 0.0014286700000000, 0.0007105600000000, -0.0007393300000000 ] - [ 0.0014783200000000, 0.0004991500000000, -0.0006997800000000 ] - [ 0.0012496700000000, -0.0005024300000000, -0.0006056900000000 ] - [ 0.0012469000000000, -0.0013885900000000, -0.0005758200000000 ] - [ -0.0014150500000000, 0.0006738600000000, 0.0007718800000000 ] - [ -0.0013586600000000, 0.0005548100000000, 0.0008934000000000 ] - [ -0.0014621300000000, -0.0005804200000000, 0.0008309200000000 ] - [ -0.0032367300000000, 0.0020130100000000, -0.0002094200000000 ] - [ -0.0006665900000000, 0.0000302100000000, -0.0001003200000000 ] - [ 0.0003056300000000, -0.0002517300000000, -0.0001615600000000 ] - [ -0.0009274700000000, 0.0000115400000000, -0.0009781500000000 ] - [ -0.0007817200000000, 0.0013495000000000, -0.0011171000000000 ] - [ 0.0000164000000000, 0.0004738600000000, -0.0000328800000000 ] - [ 0.0029316100000000, 0.0002102400000000, -0.0000514300000000 ] - [ -0.0001539000000000, 0.0001698600000000, 0.0000481400000000 ] - [ 0.0000452800000000, -0.0000135000000000, -0.0000204700000000 ] - [ -0.0012127500000000, -0.0011373900000000, -0.0005320300000000 ] - [ 0.0016054300000000, -0.0010109200000000, -0.0026817400000000 ] - [ 0.0021660900000000, -0.0005295700000000, -0.0002060200000000 ] - [ 0.0042153300000000, -0.0020054600000000, 0.0016538200000000 ] - [ 0.0032326800000000, -0.0007623800000000, -0.0026117600000000 ] - [ 0.0028175100000000, -0.0005155500000000, -0.0045786500000000 ] - [ 0.0050554400000000, -0.0011431200000000, -0.0031841900000000 ] - [ 0.0024814300000000, 0.0007212400000000, -0.0022096700000000 ] - [ -0.0022611500000000, -0.0003596600000000, -0.0004329500000000 ] - [ -0.0020022000000000, 0.0001434800000000, -0.0022963300000000 ] - [ -0.0031351900000000, 0.0004608900000000, 0.0015195300000000 ] - [ -0.0026668400000000, 0.0010038100000000, 0.0015734600000000 ] - [ -0.0025846000000000, -0.0006547500000000, 0.0017956300000000 ] - [ 0.0578418700000000, 0.0248597000000000, -0.0369431600000000 ] - [ 0.0126885700000000, 0.0007114900000000, -0.0019933800000000 ] - [ -0.0024166100000000, 0.0004263300000000, -0.0002290300000000 ] - [ 0.0001224800000000, 0.0000693900000000, -0.0002331400000000 ] - [ 0.0003188400000000, 0.0010545000000000, -0.0006164100000000 ] - [ 0.0191637500000000, -0.0165634800000000, 0.0012535700000000 ] - [ 0.0000791500000000, -0.0001755200000000, -0.0002254400000000 ] - [ 0.0013871600000000, 0.0011483800000000, 0.0003217300000000 ] - [ 0.0003872400000000, 0.0011326900000000, 0.0004911000000000 ] - [ 0.0007845400000000, -0.0011471300000000, 0.0007714400000000 ] - [ 0.0903543300000000, -0.0085536300000000, 0.0335926000000000 ] - [ -0.0001113200000000, -0.0002179300000000, 0.0001719500000000 ] - [ -0.0001464100000000, -0.0001874400000000, 0.0001473200000000 ] - [ 0.0004976400000000, 0.0014377000000000, -0.0003631800000000 ] - [ -0.0008173700000000, 0.0011921200000000, -0.0008852000000000 ] - [ 0.0021979400000000, 0.0004123100000000, 0.0002096800000000 ] - [ 0.0021755700000000, 0.0005012500000000, 0.0001742500000000 ] - [ -0.0001070000000000, 0.0001586700000000, 0.0000666400000000 ] - [ 0.0002143900000000, -0.0014350500000000, 0.0004049200000000 ] - [ -0.0008288400000000, -0.0012272800000000, -0.0008887300000000 ] - [ -0.0009533700000000, -0.0011675700000000, -0.0009269900000000 ] - [ 0.0021737500000000, -0.0004486900000000, 0.0001504000000000 ] - [ 0.0023962600000000, -0.0010911200000000, 0.0001374500000000 ] - [ 0.0026277800000000, -0.0006393300000000, -0.0019965200000000 ] - [ 0.0025478600000000, -0.0006324300000000, -0.0019509600000000 ] - [ 0.0026373600000000, 0.0000526900000000, -0.0016329500000000 ] - [ 0.0026059300000000, 0.0006415600000000, -0.0019851000000000 ] - [ -0.0021584000000000, -0.0004856100000000, -0.0002476300000000 ] - [ -0.0021845100000000, -0.0003494000000000, -0.0003144200000000 ] - [ -0.0025232900000000, 0.0007656000000000, 0.0017860900000000 ] - [ -0.0027198100000000, 0.0009046400000000, 0.0019951800000000 ] - [ -0.0025806500000000, -0.0006282500000000, 0.0018978800000000 ] - [ -0.0025788700000000, -0.0006869400000000, 0.0019800000000000 ] - [ -0.0021487400000000, 0.0003573200000000, -0.0001332300000000 ] - [ -0.0021613200000000, 0.0004803700000000, -0.0002428200000000 ] - [ 0.0002577300000000, 0.0000667300000000, -0.0001926600000000 ] - [ 0.0002612700000000, 0.0007830600000000, -0.0002080100000000 ] - [ 0.0001038200000000, -0.0002316000000000, -0.0001397000000000 ] - [ 0.0001223700000000, -0.0001069200000000, -0.0002045100000000 ] - [ 0.0008577000000000, 0.0011105000000000, 0.0008883500000000 ] - [ 0.0010288200000000, 0.0012982600000000, 0.0008975900000000 ] - [ 0.0008073500000000, -0.0011545300000000, 0.0008162000000000 ] - [ 0.0007725300000000, -0.0012624700000000, 0.0008871900000000 ]- atom: 33 displacement: [ -0.0099999564476836, 0.0000000000000000, 0.0000295134618720 ] forces: - [ 0.0000354800000000, -0.0005201400000000, -0.0000918700000000 ] - [ -0.0002610600000000, -0.0005202100000000, 0.0001490800000000 ] - [ -0.0012359800000000, 0.0024609700000000, 0.0026058000000000 ] - [ 0.0001234200000000, -0.0000172200000000, 0.0001042600000000 ] - [ -0.0018844200000000, 0.0023833000000000, 0.0000672500000000 ] - [ -0.0000238100000000, -0.0000458700000000, -0.0001331100000000 ] - [ -0.0004273600000000, 0.0001547000000000, -0.0002503800000000 ] - [ -0.0023226300000000, -0.0003652900000000, 0.0005954400000000 ] - [ -0.0014441500000000, -0.0030712900000000, 0.0019730700000000 ] - [ 0.0000976800000000, 0.0004147500000000, 0.0000168300000000 ] - [ -0.0002114500000000, 0.0005517000000000, -0.0008202500000000 ] - [ -0.0003642100000000, -0.0001264400000000, -0.0001566600000000 ] - [ -0.0000238800000000, -0.0005436500000000, -0.0000461500000000 ] - [ 0.0018161500000000, -0.0024879000000000, -0.0008154500000000 ] - [ -0.0000573200000000, -0.0002198900000000, 0.0000323900000000 ] - [ -0.0000221400000000, -0.0001506800000000, -0.0000595700000000 ] - [ 0.0002597000000000, 0.0000187200000000, 0.0002135900000000 ] - [ -0.0000147400000000, -0.0000014000000000, -0.0000411200000000 ] - [ 0.0000116700000000, 0.0001495700000000, -0.0000094700000000 ] - [ 0.0000242900000000, 0.0001627100000000, 0.0000694900000000 ] - [ -0.0000104700000000, 0.0003546200000000, -0.0000977000000000 ] - [ -0.0000464000000000, 0.0005716800000000, -0.0001519800000000 ] - [ -0.0000212800000000, -0.0000300500000000, 0.0000005600000000 ] - [ 0.0002660400000000, -0.0001203000000000, 0.0001087200000000 ] - [ -0.0034398100000000, -0.0075891200000000, -0.0091210900000000 ] - [ -0.0003576300000000, -0.0001616200000000, -0.0010462100000000 ] - [ -0.0001462900000000, 0.0010390300000000, -0.0001074500000000 ] - [ 0.0155760800000000, 0.0081007100000000, -0.0062677800000000 ] - [ 0.0002675100000000, -0.0005015600000000, -0.0001194200000000 ] - [ 0.0000299400000000, -0.0005395300000000, 0.0000054500000000 ] - [ -0.0000432500000000, 0.0006242700000000, -0.0001494300000000 ] - [ -0.0002252400000000, 0.0004882100000000, -0.0000106100000000 ] - [ 0.1845919000000000, 0.0002076700000000, 0.0056052100000000 ] - [ 0.0015628800000000, 0.0005767300000000, -0.0009342400000000 ] - [ 0.0014884400000000, -0.0007020100000000, -0.0011953400000000 ] - [ 0.0014856100000000, -0.0003447900000000, -0.0028019700000000 ] - [ -0.0023065600000000, 0.0004457100000000, -0.0007557800000000 ] - [ 0.0013341600000000, -0.0002422900000000, -0.0010859400000000 ] - [ -0.0016688400000000, -0.0004914900000000, 0.0002965500000000 ] - [ -0.0010150400000000, -0.0027333300000000, 0.0000971300000000 ] - [ 0.0014805300000000, 0.0004030700000000, -0.0008054200000000 ] - [ 0.0014312900000000, 0.0006153600000000, -0.0008463900000000 ] - [ 0.0016633800000000, -0.0006155900000000, -0.0009401400000000 ] - [ 0.0016610500000000, 0.0002682400000000, -0.0009686600000000 ] - [ -0.0014865400000000, 0.0004438800000000, 0.0007746700000000 ] - [ -0.0015455000000000, 0.0005563500000000, 0.0006527700000000 ] - [ -0.0014432800000000, -0.0005348600000000, 0.0007150600000000 ] - [ 0.0003365100000000, -0.0031502000000000, 0.0017594800000000 ] - [ 0.0004537500000000, -0.0003339000000000, 0.0004260600000000 ] - [ -0.0005169800000000, -0.0000531700000000, 0.0004946400000000 ] - [ -0.0006869200000000, 0.0023685200000000, -0.0007487200000000 ] - [ -0.0008330100000000, 0.0010255500000000, -0.0006112800000000 ] - [ 0.0043481500000000, 0.0004333600000000, 0.0004026300000000 ] - [ 0.0014489100000000, 0.0007053400000000, 0.0004353100000000 ] - [ -0.0000583200000000, 0.0001331000000000, 0.0002840200000000 ] - [ -0.0002592300000000, 0.0003189300000000, 0.0003524100000000 ] - [ -0.0003930200000000, -0.0012383900000000, -0.0012063400000000 ] - [ -0.0032030200000000, -0.0013560100000000, 0.0009840000000000 ] - [ 0.0022089000000000, -0.0003870500000000, 0.0005914400000000 ] - [ 0.0001390100000000, 0.0010843000000000, -0.0012746900000000 ] - [ 0.0019467800000000, -0.0005424400000000, -0.0012952500000000 ] - [ 0.0023790800000000, -0.0007882900000000, 0.0006853000000000 ] - [ 0.0001285600000000, 0.0023993300000000, -0.0007240500000000 ] - [ 0.0027005400000000, 0.0005780000000000, -0.0016888500000000 ] - [ -0.0021078300000000, -0.0005584600000000, 0.0000507700000000 ] - [ -0.0023563300000000, -0.0010772800000000, 0.0019205800000000 ] - [ -0.0020376500000000, 0.0008372400000000, 0.0023803300000000 ] - [ -0.0025023100000000, 0.0002870800000000, 0.0023364700000000 ] - [ -0.0025930900000000, -0.0006459100000000, 0.0021038000000000 ] - [ -0.0614407100000000, -0.0249695100000000, 0.0392296500000000 ] - [ -0.0170605800000000, 0.0000503000000000, 0.0012696400000000 ] - [ -0.0019554500000000, 0.0004900400000000, -0.0001531000000000 ] - [ 0.0000979000000000, 0.0002367600000000, -0.0000947700000000 ] - [ -0.0001004900000000, -0.0007461500000000, 0.0002854900000000 ] - [ -0.0191071000000000, 0.0166262300000000, -0.0016486400000000 ] - [ 0.0001382800000000, -0.0001291200000000, -0.0001042100000000 ] - [ 0.0002414400000000, 0.0012286300000000, 0.0014120000000000 ] - [ 0.0012314000000000, 0.0012417700000000, 0.0012376200000000 ] - [ 0.0008334500000000, -0.0012272400000000, 0.0009588700000000 ] - [ -0.0923963900000000, 0.0069953500000000, -0.0340317100000000 ] - [ -0.0001014200000000, -0.0000858000000000, 0.0001588300000000 ] - [ -0.0000657300000000, -0.0001153200000000, 0.0001844200000000 ] - [ -0.0021081000000000, 0.0009486900000000, -0.0013660800000000 ] - [ -0.0007961000000000, 0.0011814000000000, -0.0008439700000000 ] - [ 0.0021781400000000, 0.0005057100000000, 0.0001730000000000 ] - [ 0.0022008100000000, 0.0004162600000000, 0.0002104100000000 ] - [ -0.0001048500000000, 0.0001445100000000, 0.0002660800000000 ] - [ -0.0004197600000000, 0.0017671900000000, -0.0000699300000000 ] - [ -0.0007854800000000, -0.0011464200000000, -0.0008411600000000 ] - [ -0.0006598900000000, -0.0012063800000000, -0.0008024900000000 ] - [ 0.0022032500000000, -0.0004692700000000, 0.0002342800000000 ] - [ 0.0019805200000000, 0.0001760600000000, 0.0002457400000000 ] - [ 0.0025531100000000, -0.0006607000000000, -0.0019024400000000 ] - [ 0.0026341100000000, -0.0006669600000000, -0.0019476300000000 ] - [ 0.0025431900000000, 0.0012496800000000, -0.0022653500000000 ] - [ 0.0025756800000000, 0.0006578500000000, -0.0019123300000000 ] - [ -0.0022133900000000, -0.0004323700000000, -0.0001343000000000 ] - [ -0.0021859300000000, -0.0005672900000000, -0.0000694500000000 ] - [ -0.0026561000000000, 0.0005334000000000, 0.0021151200000000 ] - [ -0.0024559000000000, 0.0003954100000000, 0.0019046100000000 ] - [ -0.0025969300000000, -0.0006713300000000, 0.0020025200000000 ] - [ -0.0025982000000000, -0.0006117900000000, 0.0019193100000000 ] - [ -0.0022225300000000, 0.0005606400000000, -0.0002500000000000 ] - [ -0.0022103500000000, 0.0004372800000000, -0.0001397000000000 ] - [ -0.0000425100000000, 0.0002356300000000, -0.0001379200000000 ] - [ -0.0000422100000000, -0.0004724400000000, -0.0001200700000000 ] - [ 0.0001138000000000, -0.0000705300000000, -0.0001911300000000 ] - [ 0.0000948400000000, -0.0001959000000000, -0.0001256600000000 ] - [ 0.0007586600000000, 0.0012644600000000, 0.0008402500000000 ] - [ 0.0005888000000000, 0.0010771900000000, 0.0008333700000000 ] - [ 0.0008115000000000, -0.0012195400000000, 0.0009153100000000 ] - [ 0.0008468300000000, -0.0011114600000000, 0.0008437900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000488000000000, -0.0000292300000000, 0.0000513200000000 ] - [ 0.0002050700000000, 0.0000375100000000, -0.0001116900000000 ] - [ -0.0021401700000000, 0.0010470300000000, 0.0001532500000000 ] - [ 0.0000244600000000, -0.0001578800000000, -0.0001437000000000 ] - [ -0.0043431400000000, -0.0011709200000000, 0.0017888700000000 ] - [ 0.0000191500000000, -0.0004844800000000, -0.0003553700000000 ] - [ 0.0001640300000000, 0.0011411700000000, 0.0013201900000000 ] - [ 0.0009665500000000, 0.0009367400000000, -0.0004714100000000 ] - [ 0.0049214000000000, 0.0000014100000000, -0.0013161900000000 ] - [ 0.0000657800000000, -0.0000513200000000, 0.0001327500000000 ] - [ -0.0013200400000000, -0.0012326100000000, -0.0047629800000000 ] - [ -0.0001930300000000, -0.0005809900000000, 0.0003680700000000 ] - [ 0.0001183400000000, -0.0010546700000000, -0.0002423600000000 ] - [ 0.0021944900000000, -0.0004972100000000, 0.0054058300000000 ] - [ -0.0002198900000000, 0.0007302700000000, -0.0001792000000000 ] - [ -0.0000440500000000, 0.0000029600000000, 0.0000466600000000 ] - [ -0.0003725600000000, 0.0006480300000000, 0.0001519000000000 ] - [ -0.0000578700000000, 0.0003317400000000, 0.0001968000000000 ] - [ 0.0000616200000000, 0.0003726300000000, -0.0000907100000000 ] - [ -0.0000277700000000, 0.0006744900000000, 0.0002454200000000 ] - [ 0.0000941700000000, 0.0011390000000000, 0.0001754700000000 ] - [ -0.0000089800000000, 0.0008876200000000, 0.0000101400000000 ] - [ 0.0001233400000000, 0.0004667200000000, -0.0001516700000000 ] - [ 0.0000099900000000, 0.0003858500000000, -0.0003458800000000 ] - [ 0.0081739800000000, 0.0064362000000000, 0.0034004600000000 ] - [ -0.0001948400000000, -0.0006251300000000, -0.0001283300000000 ] - [ 0.0002915900000000, 0.0005547200000000, 0.0007071600000000 ] - [ -0.0048038500000000, 0.0036341900000000, -0.0061305600000000 ] - [ 0.0005331700000000, 0.0011474600000000, -0.0007419400000000 ] - [ 0.0000135200000000, 0.0000175400000000, 0.0002889200000000 ] - [ -0.0003452300000000, 0.0015279000000000, -0.0005711800000000 ] - [ -0.0002371400000000, 0.0018278800000000, 0.0002401500000000 ] - [ -0.0001951700000000, -0.2170647800000000, 0.0014571200000000 ] - [ 0.0014361500000000, -0.0009447900000000, -0.0007900000000000 ] - [ 0.0016651100000000, 0.0007270100000000, -0.0001344400000000 ] - [ 0.0013096600000000, 0.0007257500000000, -0.0005236900000000 ] - [ -0.0015665600000000, -0.0055656700000000, 0.0002850000000000 ] - [ -0.0022582300000000, -0.0014633400000000, 0.0003584100000000 ] - [ -0.0015153700000000, 0.0003905200000000, 0.0012524400000000 ] - [ 0.0007312200000000, 0.0007996300000000, -0.0015764800000000 ] - [ 0.0016068900000000, 0.0017386700000000, -0.0008997500000000 ] - [ 0.0013962800000000, 0.0013832300000000, -0.0007888300000000 ] - [ 0.0022791900000000, -0.0000562800000000, -0.0019387000000000 ] - [ 0.0014012300000000, -0.0000576000000000, 0.0006938400000000 ] - [ -0.0015660300000000, 0.0019277000000000, 0.0006021600000000 ] - [ -0.0014506900000000, 0.0014581400000000, 0.0008904800000000 ] - [ -0.0014766000000000, -0.0007928700000000, 0.0003523500000000 ] - [ 0.0011300700000000, -0.0012577300000000, 0.0025819100000000 ] - [ 0.0013059500000000, 0.0030153100000000, 0.0012332900000000 ] - [ 0.0001025800000000, 0.0012642300000000, -0.0001011000000000 ] - [ -0.0013992200000000, 0.0004390900000000, 0.0000171900000000 ] - [ -0.0007245000000000, 0.0008740200000000, -0.0010222300000000 ] - [ 0.0014280100000000, 0.0023642900000000, -0.0010884700000000 ] - [ 0.0023810500000000, 0.0007147700000000, 0.0005053900000000 ] - [ -0.0000217000000000, -0.0004308700000000, 0.0001296200000000 ] - [ -0.0003504500000000, -0.0014889400000000, 0.0008383100000000 ] - [ -0.0010543300000000, 0.0002794200000000, -0.0007543100000000 ] - [ -0.0002819800000000, -0.0000087300000000, -0.0006956600000000 ] - [ 0.0022420300000000, -0.0009225900000000, -0.0003547600000000 ] - [ 0.0018010700000000, 0.0001525400000000, 0.0003151500000000 ] - [ 0.0006682100000000, 0.0006680800000000, -0.0022625600000000 ] - [ 0.0029519400000000, -0.0003379000000000, -0.0012436800000000 ] - [ 0.0010621200000000, -0.0002476300000000, -0.0006113400000000 ] - [ 0.0025761300000000, 0.0004804900000000, -0.0021108600000000 ] - [ -0.0023190500000000, -0.0006006100000000, -0.0004607900000000 ] - [ -0.0017998300000000, -0.0007646200000000, -0.0007085800000000 ] - [ -0.0030706100000000, 0.0000916200000000, 0.0011387800000000 ] - [ -0.0022142000000000, 0.0001217400000000, 0.0024909600000000 ] - [ -0.0023865600000000, -0.0002045600000000, 0.0017613500000000 ] - [ 0.0246384900000000, 0.0278437300000000, -0.0185315000000000 ] - [ -0.0023542400000000, 0.0334476500000000, 0.0377133600000000 ] - [ -0.0021365900000000, 0.0009225700000000, 0.0000705000000000 ] - [ 0.0000080500000000, -0.0005678800000000, -0.0003078600000000 ] - [ 0.0001287600000000, -0.0001907500000000, -0.0003140100000000 ] - [ -0.0138103100000000, 0.1263098200000000, -0.0108482900000000 ] - [ -0.0000232700000000, 0.0007406500000000, -0.0002356000000000 ] - [ 0.0013174500000000, 0.0005468800000000, 0.0004314300000000 ] - [ 0.0008092600000000, 0.0008880600000000, 0.0009958300000000 ] - [ 0.0008159500000000, -0.0007185900000000, 0.0007625700000000 ] - [ -0.0131800800000000, 0.0175478500000000, -0.0066197000000000 ] - [ -0.0002077300000000, -0.0011423000000000, 0.0001024900000000 ] - [ -0.0002210000000000, -0.0008806100000000, 0.0001076000000000 ] - [ -0.0022441400000000, 0.0002426200000000, -0.0011481300000000 ] - [ -0.0006896800000000, 0.0012135700000000, -0.0007381600000000 ] - [ 0.0023164900000000, -0.0001808800000000, 0.0004596900000000 ] - [ 0.0022749400000000, 0.0000975000000000, 0.0002043100000000 ] - [ 0.0000403500000000, 0.0002615900000000, 0.0007888700000000 ] - [ -0.0011616300000000, 0.0008805800000000, -0.0007970200000000 ] - [ -0.0007223200000000, -0.0016808900000000, -0.0008689700000000 ] - [ -0.0008201400000000, -0.0016435900000000, -0.0010617500000000 ] - [ 0.0022316400000000, -0.0004948300000000, 0.0006884800000000 ] - [ 0.0017645500000000, -0.0005746800000000, -0.0004463200000000 ] - [ 0.0027260700000000, -0.0014170600000000, -0.0018395700000000 ] - [ 0.0027053800000000, -0.0010312200000000, -0.0020745800000000 ] - [ 0.0022054900000000, 0.0005284300000000, -0.0020991600000000 ] - [ 0.0025769100000000, 0.0006513800000000, -0.0018771200000000 ] - [ -0.0022148800000000, -0.0008107700000000, 0.0004024700000000 ] - [ -0.0016670700000000, -0.0009984100000000, -0.0013523700000000 ] - [ -0.0031479500000000, 0.0000943400000000, 0.0029046500000000 ] - [ -0.0024291800000000, 0.0003850900000000, 0.0015342800000000 ] - [ -0.0026401000000000, -0.0009548500000000, 0.0020210100000000 ] - [ -0.0028534300000000, -0.0012532400000000, 0.0021024200000000 ] - [ -0.0024182500000000, -0.0001034700000000, -0.0003402800000000 ] - [ -0.0022498400000000, 0.0001304200000000, -0.0003120000000000 ] - [ -0.0006986600000000, -0.0001221300000000, 0.0013330100000000 ] - [ 0.0007618000000000, -0.0001656900000000, -0.0018492200000000 ] - [ 0.0002199100000000, -0.0010947800000000, -0.0000517500000000 ] - [ 0.0002202300000000, -0.0007981800000000, -0.0001008300000000 ] - [ 0.0004659100000000, 0.0009934900000000, 0.0011559700000000 ] - [ 0.0007461300000000, 0.0009421100000000, 0.0002975600000000 ] - [ 0.0008061400000000, -0.0015813100000000, 0.0010060600000000 ] - [ 0.0006635600000000, -0.0017336000000000, 0.0009538700000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000496500000000, -0.0009620600000000, -0.0000506000000000 ] - [ -0.0002034000000000, -0.0010291000000000, 0.0001118500000000 ] - [ 0.0021302400000000, -0.0013517900000000, -0.0001500600000000 ] - [ -0.0000242600000000, -0.0001441800000000, 0.0001451500000000 ] - [ 0.0043730000000000, 0.0011697700000000, -0.0017953100000000 ] - [ -0.0000183400000000, 0.0004877000000000, 0.0003589200000000 ] - [ -0.0001644200000000, -0.0008403300000000, -0.0013309100000000 ] - [ -0.0009728800000000, -0.0006390300000000, 0.0004778100000000 ] - [ -0.0049528500000000, 0.0009978500000000, 0.0013277600000000 ] - [ -0.0000657000000000, 0.0010445500000000, -0.0001328400000000 ] - [ 0.0013336600000000, 0.0012273600000000, 0.0047921100000000 ] - [ 0.0001955200000000, 0.0005856700000000, -0.0003700400000000 ] - [ -0.0001183200000000, 0.0000682900000000, 0.0002451700000000 ] - [ -0.0022053800000000, -0.0004887700000000, -0.0054462000000000 ] - [ 0.0002202300000000, -0.0010317400000000, 0.0001801900000000 ] - [ 0.0000451300000000, -0.0003053400000000, -0.0000463000000000 ] - [ 0.0003724000000000, -0.0006487400000000, -0.0001529400000000 ] - [ 0.0000591600000000, -0.0003330100000000, -0.0001971900000000 ] - [ -0.0000613300000000, -0.0000711300000000, 0.0000919400000000 ] - [ 0.0000291100000000, -0.0003743600000000, -0.0002460000000000 ] - [ -0.0000927200000000, -0.0001514000000000, -0.0001739100000000 ] - [ 0.0000100000000000, 0.0000997400000000, -0.0000091000000000 ] - [ -0.0001231300000000, -0.0004685200000000, 0.0001536400000000 ] - [ -0.0000103300000000, -0.0003877400000000, 0.0003470900000000 ] - [ -0.0081338500000000, -0.0076231200000000, -0.0033714300000000 ] - [ 0.0001986000000000, -0.0005708400000000, 0.0001325600000000 ] - [ -0.0002891100000000, 0.0006436300000000, -0.0007058300000000 ] - [ 0.0047768100000000, -0.0024778900000000, 0.0061231600000000 ] - [ -0.0005347700000000, -0.0023507100000000, 0.0007470500000000 ] - [ -0.0000131300000000, -0.0012157100000000, -0.0002901700000000 ] - [ 0.0003474900000000, -0.0003360600000000, 0.0005739500000000 ] - [ 0.0002379600000000, -0.0006375800000000, -0.0002412900000000 ] - [ 0.0012773400000000, 0.2246071100000000, -0.0043494200000000 ] - [ 0.0014732300000000, 0.0020708500000000, -0.0007542500000000 ] - [ 0.0012406600000000, -0.0018473800000000, -0.0014164500000000 ] - [ 0.0016003600000000, -0.0018480900000000, -0.0010217400000000 ] - [ -0.0013382600000000, 0.0067148900000000, 0.0012599500000000 ] - [ -0.0006536200000000, 0.0025967500000000, 0.0011947700000000 ] - [ -0.0013907000000000, -0.0015116300000000, 0.0002925300000000 ] - [ -0.0036116700000000, -0.0019189600000000, 0.0031013700000000 ] - [ 0.0013003500000000, -0.0006313600000000, -0.0006446200000000 ] - [ 0.0015121500000000, -0.0002714800000000, -0.0007566200000000 ] - [ 0.0006280700000000, -0.0010711600000000, 0.0003952000000000 ] - [ 0.0015060800000000, -0.0010710700000000, -0.0022430800000000 ] - [ -0.0013364000000000, -0.0008182800000000, 0.0009448500000000 ] - [ -0.0014554400000000, -0.0003465400000000, 0.0006564800000000 ] - [ -0.0014294000000000, -0.0003217400000000, 0.0011958500000000 ] - [ -0.0040465700000000, 0.0001324100000000, -0.0010413000000000 ] - [ -0.0015316000000000, -0.0033364900000000, -0.0009091900000000 ] - [ -0.0003161800000000, -0.0015781100000000, 0.0004349800000000 ] - [ -0.0002213700000000, 0.0019447100000000, -0.0017443600000000 ] - [ -0.0008924500000000, 0.0015030500000000, -0.0007069000000000 ] - [ 0.0029382200000000, -0.0014587200000000, 0.0014786500000000 ] - [ 0.0019942500000000, 0.0002017300000000, -0.0001248500000000 ] - [ -0.0001923700000000, 0.0007384600000000, 0.0002026800000000 ] - [ 0.0001328200000000, 0.0017957000000000, -0.0005028700000000 ] - [ -0.0005582100000000, -0.0026600500000000, -0.0009740500000000 ] - [ -0.0013273700000000, -0.0023690400000000, -0.0010315600000000 ] - [ 0.0021313400000000, 0.0000077800000000, 0.0007418000000000 ] - [ 0.0025721000000000, -0.0010561500000000, 0.0000718200000000 ] - [ 0.0045077600000000, -0.0019759300000000, -0.0016410000000000 ] - [ 0.0022307200000000, -0.0009656900000000, -0.0026668500000000 ] - [ 0.0041016500000000, 0.0015612400000000, -0.0032689600000000 ] - [ 0.0026042800000000, 0.0008195700000000, -0.0017881500000000 ] - [ -0.0020528300000000, -0.0003156900000000, 0.0000766700000000 ] - [ -0.0025714100000000, -0.0001525300000000, 0.0003251700000000 ] - [ -0.0021076400000000, 0.0012086500000000, 0.0027641300000000 ] - [ -0.0029669600000000, 0.0011806400000000, 0.0014069900000000 ] - [ -0.0027948700000000, -0.0010971200000000, 0.0021385700000000 ] - [ -0.0292084700000000, -0.0290589800000000, 0.0219394900000000 ] - [ -0.0019858200000000, -0.0323187300000000, -0.0371188400000000 ] - [ -0.0022373500000000, -0.0000083900000000, -0.0004568700000000 ] - [ 0.0002091100000000, 0.0008764300000000, -0.0000210200000000 ] - [ 0.0000873200000000, 0.0005025100000000, -0.0000168100000000 ] - [ 0.0149876800000000, -0.1332728900000000, 0.0112463400000000 ] - [ 0.0002386500000000, -0.0010487500000000, -0.0000951000000000 ] - [ 0.0003031700000000, 0.0018325100000000, 0.0013004100000000 ] - [ 0.0008072700000000, 0.0014884600000000, 0.0007334200000000 ] - [ 0.0008010400000000, -0.0016571800000000, 0.0009677400000000 ] - [ 0.0149335300000000, -0.0200636300000000, 0.0084067700000000 ] - [ -0.0000053400000000, 0.0008424900000000, 0.0002289600000000 ] - [ 0.0000078400000000, 0.0005801800000000, 0.0002251300000000 ] - [ 0.0006436300000000, 0.0021560200000000, -0.0005791800000000 ] - [ -0.0009266200000000, 0.0011612700000000, -0.0009922600000000 ] - [ 0.0020569500000000, 0.0011013000000000, -0.0000763500000000 ] - [ 0.0020990600000000, 0.0008226800000000, 0.0001801000000000 ] - [ -0.0002543500000000, 0.0000429000000000, -0.0004621200000000 ] - [ 0.0009573800000000, -0.0005610600000000, 0.0011353900000000 ] - [ -0.0008941300000000, -0.0006907700000000, -0.0008605200000000 ] - [ -0.0007955000000000, -0.0007273100000000, -0.0006663000000000 ] - [ 0.0021427400000000, -0.0004209000000000, -0.0003059300000000 ] - [ 0.0026116400000000, -0.0003410900000000, 0.0008327000000000 ] - [ 0.0024547500000000, 0.0001206400000000, -0.0020611700000000 ] - [ 0.0024750300000000, -0.0002652600000000, -0.0018233000000000 ] - [ 0.0029763100000000, 0.0007734500000000, -0.0017989200000000 ] - [ 0.0026048000000000, 0.0006487800000000, -0.0020225500000000 ] - [ -0.0021584400000000, -0.0001029200000000, -0.0007883000000000 ] - [ -0.0027076800000000, 0.0000865000000000, 0.0009718300000000 ] - [ -0.0020308700000000, 0.0012108000000000, 0.0009942700000000 ] - [ -0.0027509900000000, 0.0009172100000000, 0.0023683700000000 ] - [ -0.0025391900000000, -0.0003422400000000, 0.0018787900000000 ] - [ -0.0023249900000000, -0.0000422400000000, 0.0017978100000000 ] - [ -0.0019532800000000, 0.0010241500000000, -0.0000429000000000 ] - [ -0.0021225800000000, 0.0007892200000000, -0.0000704200000000 ] - [ 0.0009201100000000, 0.0004350300000000, -0.0016737400000000 ] - [ -0.0005512900000000, 0.0004789500000000, 0.0015313800000000 ] - [ -0.0000054700000000, 0.0007951400000000, -0.0002795900000000 ] - [ -0.0000054800000000, 0.0004987300000000, -0.0002301800000000 ] - [ 0.0011520700000000, 0.0013841300000000, 0.0005728600000000 ] - [ 0.0008715500000000, 0.0014351300000000, 0.0014361100000000 ] - [ 0.0008114200000000, -0.0007900400000000, 0.0007238200000000 ] - [ 0.0009536400000000, -0.0006380000000000, 0.0007761900000000 ]- atom: 33 displacement: [ -0.0046190628057850, 0.0000000000000000, 0.0088692873894250 ] forces: - [ -0.0000960100000000, -0.0002841100000000, 0.0001439400000000 ] - [ 0.0000063300000000, -0.0007035000000000, 0.0000104200000000 ] - [ -0.0029416900000000, 0.0014157800000000, -0.0013740000000000 ] - [ -0.0002014500000000, -0.0002802900000000, 0.0006061500000000 ] - [ -0.0008898500000000, 0.0023356700000000, -0.0007685600000000 ] - [ 0.0000491500000000, -0.0000167700000000, 0.0004057700000000 ] - [ 0.0000041900000000, 0.0009577400000000, 0.0027026700000000 ] - [ -0.0019050300000000, -0.0008202000000000, 0.0012113800000000 ] - [ -0.0019938200000000, -0.0016486000000000, -0.0004475200000000 ] - [ -0.0001290200000000, 0.0006409600000000, 0.0003934200000000 ] - [ 0.0008286600000000, -0.0024542900000000, 0.0008634500000000 ] - [ -0.0000440600000000, 0.0001006200000000, 0.0001568900000000 ] - [ -0.0000267300000000, -0.0006693000000000, 0.0002054600000000 ] - [ 0.0011847500000000, 0.0019050500000000, 0.0009418900000000 ] - [ 0.0000399600000000, -0.0002118300000000, -0.0000693400000000 ] - [ -0.0000465100000000, -0.0001379500000000, 0.0001334900000000 ] - [ 0.0000765900000000, -0.0002328800000000, -0.0001550500000000 ] - [ 0.0000101100000000, 0.0001057800000000, 0.0002599700000000 ] - [ -0.0000278900000000, 0.0001235300000000, 0.0000370300000000 ] - [ -0.0000037200000000, 0.0001603200000000, -0.0000591200000000 ] - [ 0.0000335300000000, 0.0005177400000000, -0.0004948700000000 ] - [ 0.0000279800000000, 0.0004560400000000, 0.0002605800000000 ] - [ 0.0000867000000000, 0.0001572900000000, -0.0001640100000000 ] - [ 0.0000107400000000, -0.0002671100000000, 0.0001561000000000 ] - [ 0.0088917400000000, 0.0006433100000000, -0.0161969700000000 ] - [ 0.0004415900000000, -0.0005536400000000, 0.0007663000000000 ] - [ 0.0004567800000000, 0.0009885500000000, 0.0011154200000000 ] - [ 0.0092759500000000, -0.0041912100000000, 0.0053266000000000 ] - [ 0.0000200300000000, -0.0006906200000000, -0.0002833300000000 ] - [ 0.0000713400000000, -0.0005036700000000, 0.0003594200000000 ] - [ 0.0000734000000000, 0.0005239300000000, 0.0000005300000000 ] - [ 0.0000503900000000, 0.0006505700000000, -0.0001696900000000 ] - [ 0.0796167900000000, 0.0015181200000000, -0.1649024500000000 ] - [ 0.0016577700000000, 0.0005507400000000, 0.0001714700000000 ] - [ 0.0032687300000000, -0.0008443600000000, 0.0003028800000000 ] - [ 0.0018446400000000, -0.0010298100000000, -0.0004375100000000 ] - [ -0.0005026700000000, 0.0009317700000000, -0.0049157900000000 ] - [ 0.0014739000000000, 0.0005591800000000, 0.0015491700000000 ] - [ -0.0011285800000000, -0.0001049000000000, 0.0018784400000000 ] - [ -0.0006487800000000, -0.0036316000000000, 0.0003089200000000 ] - [ 0.0014959300000000, 0.0003761200000000, -0.0009267500000000 ] - [ 0.0015096400000000, 0.0005710200000000, -0.0005577800000000 ] - [ 0.0017236800000000, -0.0018932900000000, -0.0012812200000000 ] - [ 0.0016955700000000, 0.0008498800000000, -0.0012907700000000 ] - [ -0.0014697000000000, 0.0006570700000000, 0.0007075100000000 ] - [ -0.0013902900000000, 0.0004544600000000, 0.0008630800000000 ] - [ -0.0013975300000000, -0.0009227200000000, 0.0009315300000000 ] - [ -0.0015031200000000, -0.0001467300000000, 0.0003259300000000 ] - [ -0.0001711900000000, 0.0000723300000000, 0.0009468600000000 ] - [ -0.0006115100000000, -0.0006184900000000, -0.0001435600000000 ] - [ -0.0003343600000000, 0.0022835900000000, 0.0011938300000000 ] - [ -0.0009157300000000, 0.0012022300000000, -0.0013811800000000 ] - [ 0.0021528500000000, -0.0001304000000000, 0.0039061000000000 ] - [ 0.0014379400000000, 0.0010233800000000, -0.0008884500000000 ] - [ -0.0001554700000000, -0.0000465700000000, -0.0000801200000000 ] - [ -0.0003482500000000, -0.0001102900000000, 0.0005740300000000 ] - [ -0.0001484200000000, -0.0010776200000000, 0.0003984900000000 ] - [ -0.0022916500000000, -0.0017111600000000, -0.0016118300000000 ] - [ 0.0022195900000000, -0.0009912500000000, -0.0007830000000000 ] - [ 0.0016746000000000, 0.0013504100000000, 0.0001204000000000 ] - [ -0.0000960900000000, -0.0005898400000000, -0.0015347100000000 ] - [ 0.0021375500000000, -0.0010978200000000, -0.0006637600000000 ] - [ 0.0000283100000000, 0.0038979700000000, -0.0001731900000000 ] - [ 0.0025711400000000, 0.0006191200000000, -0.0025983100000000 ] - [ -0.0024067800000000, -0.0005385300000000, -0.0004711000000000 ] - [ -0.0026908500000000, 0.0000332400000000, -0.0001707600000000 ] - [ -0.0028133500000000, 0.0005497000000000, 0.0020411100000000 ] - [ -0.0030372300000000, 0.0010432700000000, 0.0010636800000000 ] - [ -0.0025558700000000, -0.0004489100000000, 0.0014215500000000 ] - [ -0.0604054300000000, -0.0281446900000000, 0.0594913700000000 ] - [ -0.0132818000000000, 0.0309658100000000, 0.0811322400000000 ] - [ -0.0021242200000000, 0.0002130100000000, -0.0010923600000000 ] - [ -0.0005690500000000, -0.0006056600000000, -0.0005425400000000 ] - [ 0.0000801600000000, 0.0005073400000000, -0.0002550600000000 ] - [ -0.0075834700000000, -0.0023386300000000, 0.0154457600000000 ] - [ 0.0000593600000000, -0.0000243000000000, -0.0004600400000000 ] - [ -0.0013750300000000, 0.0005914400000000, 0.0002609800000000 ] - [ 0.0007543000000000, 0.0012354400000000, 0.0005117800000000 ] - [ 0.0006911500000000, -0.0009627200000000, 0.0003726500000000 ] - [ -0.0088333800000000, -0.0021281200000000, 0.0143164900000000 ] - [ -0.0001124800000000, -0.0002388600000000, 0.0002260500000000 ] - [ -0.0000984300000000, -0.0000490500000000, 0.0000833000000000 ] - [ -0.0007528200000000, 0.0010882500000000, -0.0006715900000000 ] - [ -0.0008619100000000, 0.0013124900000000, -0.0010183500000000 ] - [ 0.0021773400000000, 0.0004344600000000, 0.0003652000000000 ] - [ 0.0021845900000000, 0.0004664000000000, -0.0000015200000000 ] - [ -0.0001754800000000, 0.0004355100000000, -0.0000366400000000 ] - [ -0.0000377200000000, -0.0001920100000000, 0.0005278400000000 ] - [ -0.0007518700000000, -0.0012036200000000, -0.0008127500000000 ] - [ -0.0008421500000000, -0.0011611600000000, -0.0008942200000000 ] - [ 0.0021898400000000, -0.0003827500000000, 0.0000902200000000 ] - [ 0.0021471200000000, -0.0005835800000000, 0.0002285400000000 ] - [ 0.0025649000000000, -0.0007106500000000, -0.0019179100000000 ] - [ 0.0025509500000000, -0.0006371700000000, -0.0019581900000000 ] - [ 0.0026235600000000, 0.0005901600000000, -0.0017556700000000 ] - [ 0.0026157200000000, 0.0007263600000000, -0.0021163600000000 ] - [ -0.0022716700000000, -0.0000551400000000, -0.0003460600000000 ] - [ -0.0023418200000000, -0.0005895000000000, 0.0002615400000000 ] - [ -0.0027914900000000, 0.0007017900000000, 0.0023239700000000 ] - [ -0.0024389700000000, 0.0002231500000000, 0.0018265300000000 ] - [ -0.0025854500000000, -0.0006687600000000, 0.0018317000000000 ] - [ -0.0025797600000000, -0.0005846500000000, 0.0020198900000000 ] - [ -0.0021953400000000, 0.0005433700000000, 0.0000274500000000 ] - [ -0.0021945900000000, 0.0004198900000000, -0.0003848100000000 ] - [ 0.0001888000000000, 0.0012517500000000, -0.0000100700000000 ] - [ -0.0001284800000000, -0.0009310100000000, 0.0000394800000000 ] - [ 0.0000672900000000, -0.0000118100000000, -0.0000492300000000 ] - [ 0.0001102200000000, -0.0001517400000000, -0.0003107500000000 ] - [ 0.0008570000000000, 0.0015434700000000, 0.0010173400000000 ] - [ 0.0006840300000000, 0.0008305400000000, 0.0007666400000000 ] - [ 0.0007286700000000, -0.0011741000000000, 0.0007512800000000 ] - [ 0.0008324700000000, -0.0011771700000000, 0.0009487300000000 ]- atom: 33 displacement: [ 0.0046190628057850, 0.0000000000000000, -0.0088692873894250 ] forces: - [ 0.0000967400000000, -0.0007060500000000, -0.0001463300000000 ] - [ -0.0000052200000000, -0.0002865800000000, -0.0000131500000000 ] - [ 0.0029320300000000, -0.0017040100000000, 0.0013658500000000 ] - [ 0.0002026800000000, -0.0000195200000000, -0.0006080700000000 ] - [ 0.0009013800000000, -0.0023502600000000, 0.0007741800000000 ] - [ -0.0000482700000000, 0.0000166300000000, -0.0004073600000000 ] - [ -0.0000044800000000, -0.0006579300000000, -0.0027172900000000 ] - [ 0.0018975500000000, 0.0011172600000000, -0.0012109600000000 ] - [ 0.0019766300000000, 0.0026193700000000, 0.0004345900000000 ] - [ 0.0001298100000000, 0.0003478500000000, -0.0003965400000000 ] - [ -0.0008167700000000, 0.0024398200000000, -0.0008638100000000 ] - [ 0.0000458500000000, -0.0001004700000000, -0.0001579200000000 ] - [ 0.0000269600000000, -0.0003218400000000, -0.0002069500000000 ] - [ -0.0012035900000000, -0.0029134900000000, -0.0009489800000000 ] - [ -0.0000396600000000, -0.0000876700000000, 0.0000664800000000 ] - [ 0.0000473400000000, -0.0001637500000000, -0.0001350700000000 ] - [ -0.0000774200000000, 0.0002343800000000, 0.0001516800000000 ] - [ -0.0000092300000000, -0.0001059900000000, -0.0002624300000000 ] - [ 0.0000284000000000, 0.0001771200000000, -0.0000394600000000 ] - [ 0.0000038600000000, 0.0001410200000000, 0.0000573000000000 ] - [ -0.0000324900000000, 0.0004721800000000, 0.0004933600000000 ] - [ -0.0000271900000000, 0.0005331600000000, -0.0002624200000000 ] - [ -0.0000860700000000, -0.0001569600000000, 0.0001620800000000 ] - [ -0.0000101000000000, 0.0002660000000000, -0.0001579900000000 ] - [ -0.0089161000000000, -0.0018553300000000, 0.0162095800000000 ] - [ -0.0004404100000000, -0.0006385700000000, -0.0007670900000000 ] - [ -0.0004525600000000, 0.0002146500000000, -0.0011100300000000 ] - [ -0.0093394100000000, 0.0054120200000000, -0.0053355300000000 ] - [ -0.0000190500000000, -0.0005041300000000, 0.0002776300000000 ] - [ -0.0000706300000000, -0.0006931500000000, -0.0003614900000000 ] - [ -0.0000723800000000, 0.0006699000000000, -0.0000035000000000 ] - [ -0.0000478400000000, 0.0005448000000000, 0.0001683900000000 ] - [ -0.0799575000000000, -0.0043163700000000, 0.1626598000000000 ] - [ 0.0012513800000000, 0.0005664000000000, -0.0017189000000000 ] - [ -0.0003672500000000, -0.0002692300000000, -0.0018516100000000 ] - [ 0.0010608700000000, -0.0000881600000000, -0.0011056300000000 ] - [ -0.0024071900000000, 0.0001732600000000, 0.0064625400000000 ] - [ -0.0044020100000000, 0.0005581100000000, -0.0000069000000000 ] - [ -0.0017781200000000, -0.0010152100000000, -0.0003332700000000 ] - [ -0.0022375100000000, 0.0025229200000000, 0.0012114200000000 ] - [ 0.0014114000000000, 0.0007431700000000, -0.0006217700000000 ] - [ 0.0013977100000000, 0.0005448800000000, -0.0009902700000000 ] - [ 0.0011853200000000, 0.0007597400000000, -0.0002731700000000 ] - [ 0.0012092900000000, -0.0019826700000000, -0.0002545400000000 ] - [ -0.0014337000000000, 0.0004615100000000, 0.0008355400000000 ] - [ -0.0015154900000000, 0.0006606800000000, 0.0006814200000000 ] - [ -0.0015082600000000, -0.0001970700000000, 0.0006123200000000 ] - [ -0.0014024000000000, -0.0009671300000000, 0.0012191500000000 ] - [ -0.0000420900000000, -0.0003753300000000, -0.0006182000000000 ] - [ 0.0003983800000000, 0.0003119800000000, 0.0004715400000000 ] - [ -0.0012833400000000, 0.0000842200000000, -0.0029105700000000 ] - [ -0.0007015400000000, 0.0011714800000000, -0.0003502700000000 ] - [ 0.0021919900000000, 0.0010502600000000, -0.0035404400000000 ] - [ 0.0029405100000000, -0.0001068000000000, 0.0012717400000000 ] - [ -0.0000597900000000, 0.0003535000000000, 0.0004082600000000 ] - [ 0.0001308200000000, 0.0004175700000000, -0.0002425800000000 ] - [ -0.0014546600000000, -0.0012951900000000, -0.0021338300000000 ] - [ 0.0006967400000000, -0.0006579300000000, -0.0001010300000000 ] - [ 0.0021528800000000, 0.0000723700000000, 0.0011633700000000 ] - [ 0.0026907600000000, -0.0022594700000000, 0.0002565000000000 ] - [ 0.0052579000000000, -0.0007125400000000, -0.0023860000000000 ] - [ 0.0030517500000000, -0.0002058000000000, -0.0032384700000000 ] - [ 0.0051650500000000, -0.0026670400000000, -0.0037121200000000 ] - [ 0.0026098000000000, 0.0006794700000000, -0.0013049300000000 ] - [ -0.0019631600000000, -0.0003807400000000, 0.0000834700000000 ] - [ -0.0016756900000000, -0.0009511600000000, -0.0002228100000000 ] - [ -0.0023708400000000, 0.0007427000000000, 0.0018485200000000 ] - [ -0.0021414600000000, 0.0002538900000000, 0.0028357000000000 ] - [ -0.0026248300000000, -0.0008516900000000, 0.0024745700000000 ] - [ 0.0579445100000000, 0.0286487100000000, -0.0576513800000000 ] - [ 0.0091452700000000, -0.0282870300000000, -0.0785915800000000 ] - [ -0.0022495700000000, 0.0007031500000000, 0.0007052800000000 ] - [ 0.0007894500000000, 0.0009150600000000, 0.0002126200000000 ] - [ 0.0001374500000000, -0.0001979500000000, -0.0000789700000000 ] - [ 0.0077728500000000, 0.0025460400000000, -0.0158354500000000 ] - [ 0.0001570600000000, -0.0002835700000000, 0.0001271000000000 ] - [ 0.0030005900000000, 0.0017721000000000, 0.0014582700000000 ] - [ 0.0008639100000000, 0.0011376500000000, 0.0012138900000000 ] - [ 0.0009249500000000, -0.0014106700000000, 0.0013534300000000 ] - [ 0.0108085800000000, -0.0002818900000000, -0.0124201600000000 ] - [ -0.0001027100000000, -0.0000685300000000, 0.0001022900000000 ] - [ -0.0001170600000000, -0.0002574000000000, 0.0002443100000000 ] - [ -0.0008638500000000, 0.0012860400000000, -0.0010604500000000 ] - [ -0.0007541600000000, 0.0010612600000000, -0.0007142100000000 ] - [ 0.0021966600000000, 0.0004827600000000, 0.0000183200000000 ] - [ 0.0021893700000000, 0.0004522400000000, 0.0003833400000000 ] - [ -0.0000396600000000, -0.0001283400000000, 0.0003641400000000 ] - [ -0.0001763100000000, 0.0004990400000000, -0.0001981900000000 ] - [ -0.0008642600000000, -0.0011699800000000, -0.0009192500000000 ] - [ -0.0007745700000000, -0.0012122000000000, -0.0008385400000000 ] - [ 0.0021844600000000, -0.0005343800000000, 0.0002929400000000 ] - [ 0.0022263800000000, -0.0003366500000000, 0.0001503300000000 ] - [ 0.0026168800000000, -0.0005897500000000, -0.0019849400000000 ] - [ 0.0026305400000000, -0.0006622600000000, -0.0019451100000000 ] - [ 0.0025558600000000, 0.0007077600000000, -0.0021445800000000 ] - [ 0.0025665900000000, 0.0005739800000000, -0.0017861300000000 ] - [ -0.0021014800000000, -0.0008601300000000, -0.0000408400000000 ] - [ -0.0020302600000000, -0.0003260400000000, -0.0006519400000000 ] - [ -0.0023906300000000, 0.0006004200000000, 0.0015769500000000 ] - [ -0.0027419400000000, 0.0010795300000000, 0.0020716200000000 ] - [ -0.0025947100000000, -0.0006309100000000, 0.0020662900000000 ] - [ -0.0026005700000000, -0.0007153800000000, 0.0018781600000000 ] - [ -0.0021773800000000, 0.0003738600000000, -0.0004130100000000 ] - [ -0.0021780900000000, 0.0004982100000000, -0.0000016800000000 ] - [ 0.0000306800000000, -0.0009342200000000, -0.0003230700000000 ] - [ 0.0003458000000000, 0.0012501900000000, -0.0003685700000000 ] - [ 0.0001497900000000, -0.0002959300000000, -0.0002832300000000 ] - [ 0.0001062700000000, -0.0001545100000000, -0.0000220700000000 ] - [ 0.0007595900000000, 0.0008322600000000, 0.0007110800000000 ] - [ 0.0009341100000000, 0.0015442800000000, 0.0009607100000000 ] - [ 0.0008884900000000, -0.0011991200000000, 0.0009761500000000 ] - [ 0.0007850300000000, -0.0011967200000000, 0.0007788500000000 ]- atom: 49 displacement: [ 0.0099999564476836, 0.0000000000000000, -0.0000295134618720 ] forces: - [ -0.0000615000000000, -0.0005582300000000, 0.0000237500000000 ] - [ 0.0000005600000000, -0.0005339400000000, -0.0000051800000000 ] - [ -0.0002002700000000, -0.0005200600000000, 0.0004950600000000 ] - [ 0.0000457700000000, -0.0001767700000000, -0.0000123800000000 ] - [ 0.0011081000000000, 0.0000255800000000, 0.0028886500000000 ] - [ -0.0001931200000000, 0.0000866200000000, 0.0000331200000000 ] - [ -0.0003877000000000, 0.0002427000000000, 0.0001107800000000 ] - [ -0.0000027900000000, 0.0001507900000000, 0.0000492800000000 ] - [ 0.0048513600000000, 0.0011465500000000, -0.0011940800000000 ] - [ 0.0000722500000000, 0.0005891700000000, 0.0000324100000000 ] - [ 0.0050180400000000, -0.0003601500000000, -0.0016440700000000 ] - [ 0.0000387200000000, 0.0000399900000000, -0.0000345600000000 ] - [ 0.0015077200000000, -0.0002693000000000, 0.0028114400000000 ] - [ -0.0001181700000000, -0.0004840100000000, -0.0000933000000000 ] - [ 0.0000099700000000, -0.0002288400000000, -0.0000260900000000 ] - [ -0.0000163600000000, -0.0001675200000000, 0.0000235900000000 ] - [ 0.0000049600000000, -0.0000268500000000, -0.0000135100000000 ] - [ 0.0000780900000000, -0.0000239500000000, -0.0000142600000000 ] - [ 0.0000197700000000, 0.0000882600000000, 0.0000212600000000 ] - [ -0.0000223200000000, 0.0001391100000000, 0.0000063900000000 ] - [ 0.0000084200000000, 0.0004581100000000, -0.0000146000000000 ] - [ -0.0000210400000000, 0.0004343500000000, -0.0000529600000000 ] - [ 0.0000352100000000, -0.0000769200000000, 0.0000817000000000 ] - [ -0.0000084400000000, -0.0000287700000000, 0.0000129300000000 ] - [ 0.0003541400000000, 0.0000132300000000, -0.0010555100000000 ] - [ -0.0001500900000000, -0.0006773900000000, -0.0002819800000000 ] - [ 0.0031200900000000, -0.0008305700000000, -0.0011739600000000 ] - [ -0.0000718900000000, 0.0006609800000000, -0.0000938800000000 ] - [ 0.0000614200000000, -0.0007032800000000, -0.0001611700000000 ] - [ 0.0000282500000000, -0.0007215100000000, 0.0000627000000000 ] - [ -0.0001115900000000, 0.0003911500000000, 0.0000269800000000 ] - [ 0.0000691600000000, 0.0005167000000000, -0.0000678000000000 ] - [ 0.0008949000000000, 0.0019645800000000, -0.0011382700000000 ] - [ 0.0018666000000000, 0.0007665600000000, -0.0011255800000000 ] - [ 0.0016058500000000, -0.0003077500000000, -0.0009653100000000 ] - [ 0.0014065600000000, -0.0006411900000000, -0.0008514900000000 ] - [ 0.0175972800000000, 0.0147303300000000, 0.0019958600000000 ] - [ -0.0014814600000000, 0.0006838200000000, 0.0007038000000000 ] - [ -0.0014426200000000, -0.0006558100000000, 0.0000134600000000 ] - [ -0.0012439900000000, -0.0005343600000000, 0.0008480500000000 ] - [ 0.0014487000000000, 0.0004500900000000, -0.0007803500000000 ] - [ 0.0014134300000000, 0.0004389300000000, -0.0007820100000000 ] - [ 0.0017773900000000, 0.0005056800000000, -0.0005291700000000 ] - [ 0.0014529700000000, -0.0007027400000000, -0.0008475700000000 ] - [ -0.0014563000000000, 0.0004415800000000, 0.0007233400000000 ] - [ -0.0014386700000000, 0.0004398900000000, 0.0007809100000000 ] - [ -0.0013021400000000, -0.0013701800000000, 0.0009366200000000 ] - [ -0.0013042600000000, 0.0001060000000000, 0.0005851200000000 ] - [ -0.0309832500000000, -0.0191475500000000, -0.0046336200000000 ] - [ -0.0000708400000000, -0.0002344300000000, 0.0001646900000000 ] - [ -0.0010517600000000, 0.0012760500000000, -0.0009412600000000 ] - [ -0.0006837700000000, 0.0011844600000000, -0.0007172300000000 ] - [ -0.0012485900000000, 0.0014380200000000, -0.0000723100000000 ] - [ 0.0022593900000000, 0.0003870200000000, 0.0002535800000000 ] - [ -0.0001750000000000, 0.0005039800000000, 0.0003425000000000 ] - [ -0.0001745300000000, 0.0002028000000000, 0.0001405700000000 ] - [ 0.0006078600000000, 0.0089202000000000, 0.0030785100000000 ] - [ -0.0007752100000000, -0.0012186700000000, -0.0008332900000000 ] - [ 0.0021745500000000, -0.0001773900000000, 0.0009923600000000 ] - [ 0.0021729400000000, -0.0004820500000000, 0.0002216900000000 ] - [ 0.0001943500000000, -0.0060599800000000, -0.0037440700000000 ] - [ 0.0026408400000000, -0.0006906500000000, -0.0019078400000000 ] - [ 0.0025735100000000, 0.0006157300000000, -0.0019525400000000 ] - [ 0.0026056500000000, 0.0007242100000000, -0.0018082100000000 ] - [ -0.0026657800000000, -0.0007626200000000, -0.0005662100000000 ] - [ -0.0021649300000000, -0.0004522300000000, -0.0001521900000000 ] - [ -0.0030684700000000, 0.0004625800000000, 0.0022049100000000 ] - [ -0.0025554300000000, 0.0006700300000000, 0.0020226000000000 ] - [ -0.0026777900000000, -0.0006890900000000, 0.0024870800000000 ] - [ -0.0026166600000000, -0.0009030800000000, 0.0020546000000000 ] - [ -0.0019030200000000, 0.0000237800000000, -0.0002706200000000 ] - [ -0.0022880900000000, 0.0004571600000000, -0.0000343600000000 ] - [ 0.0000851600000000, 0.0002321400000000, -0.0001140800000000 ] - [ 0.0001248900000000, 0.0001991300000000, -0.0001401300000000 ] - [ 0.0016396100000000, -0.0007866900000000, 0.0004571700000000 ] - [ 0.0001109000000000, -0.0002440500000000, 0.0000178200000000 ] - [ 0.0007827500000000, 0.0010428200000000, 0.0009228000000000 ] - [ 0.0008207900000000, 0.0012443600000000, 0.0009252200000000 ] - [ 0.0004852000000000, -0.0012578400000000, 0.0012264500000000 ] - [ 0.0011876400000000, -0.0014389500000000, 0.0008763000000000 ] - [ -0.0000845700000000, -0.0000751600000000, 0.0001753700000000 ] - [ -0.0001092100000000, -0.0000735900000000, 0.0001777000000000 ] - [ -0.0007809300000000, 0.0010174300000000, -0.0008781800000000 ] - [ -0.0009745900000000, 0.0012967400000000, -0.0009380600000000 ] - [ 0.0021705200000000, 0.0004919900000000, 0.0001952200000000 ] - [ 0.0021662700000000, 0.0005158200000000, 0.0001773100000000 ] - [ -0.0001572200000000, 0.0006746700000000, -0.0004893300000000 ] - [ -0.0001565400000000, -0.0002397800000000, -0.0001716200000000 ] - [ -0.0007913100000000, -0.0011280700000000, -0.0008400900000000 ] - [ -0.0008221700000000, -0.0011462300000000, -0.0008574200000000 ] - [ 0.0021891800000000, -0.0002308300000000, 0.0001568100000000 ] - [ 0.0021451400000000, -0.0006102600000000, 0.0001872000000000 ] - [ 0.0025993700000000, -0.0005647700000000, -0.0019460500000000 ] - [ 0.0025636400000000, -0.0006111400000000, -0.0019415200000000 ] - [ 0.0024453500000000, 0.0006696000000000, -0.0017371800000000 ] - [ 0.0026627000000000, 0.0008382700000000, -0.0020181100000000 ] - [ -0.0022796300000000, -0.0005773700000000, -0.0003146900000000 ] - [ -0.0021995500000000, -0.0003775300000000, -0.0001268100000000 ] - [ -0.0025783600000000, 0.0006128000000000, 0.0019231100000000 ] - [ -0.0026353300000000, 0.0006812200000000, 0.0019640100000000 ] - [ -0.0025582600000000, -0.0005885300000000, 0.0019295600000000 ] - [ -0.0026127500000000, -0.0005746300000000, 0.0019684600000000 ] - [ -0.0021853700000000, 0.0005025500000000, -0.0001608700000000 ] - [ -0.0021743500000000, 0.0005240700000000, -0.0001966500000000 ] - [ 0.0007030900000000, -0.0001250400000000, -0.0001064600000000 ] - [ 0.0001532700000000, 0.0002488300000000, 0.0000511500000000 ] - [ 0.0001070700000000, -0.0000759700000000, -0.0001752400000000 ] - [ 0.0001079100000000, -0.0000664100000000, -0.0001728200000000 ] - [ 0.0003634000000000, 0.0000820700000000, 0.0007472600000000 ] - [ 0.0008372300000000, 0.0012265900000000, 0.0008878300000000 ] - [ 0.0008576900000000, -0.0011124400000000, 0.0008549300000000 ] - [ 0.0008044800000000, -0.0011548000000000, 0.0008661500000000 ]- atom: 49 displacement: [ -0.0099999564476836, 0.0000000000000000, 0.0000295134618720 ] forces: - [ 0.0000607900000000, -0.0004293000000000, -0.0000233300000000 ] - [ -0.0000002900000000, -0.0004536300000000, 0.0000046400000000 ] - [ 0.0002031400000000, 0.0002210900000000, -0.0004947800000000 ] - [ -0.0000458900000000, -0.0001231600000000, 0.0000130600000000 ] - [ -0.0010880800000000, -0.0000357700000000, -0.0028989500000000 ] - [ 0.0001938000000000, -0.0000870100000000, -0.0000344000000000 ] - [ 0.0003842300000000, 0.0000573300000000, -0.0001096100000000 ] - [ 0.0000023200000000, 0.0001494900000000, -0.0000528400000000 ] - [ -0.0046085700000000, -0.0001636700000000, 0.0011080500000000 ] - [ -0.0000726600000000, 0.0003995800000000, -0.0000324900000000 ] - [ -0.0052731100000000, 0.0003391200000000, 0.0017422300000000 ] - [ -0.0000391500000000, -0.0000406300000000, 0.0000357300000000 ] - [ -0.0015240100000000, -0.0007276000000000, -0.0027912500000000 ] - [ 0.0001180700000000, -0.0005057700000000, 0.0000947900000000 ] - [ -0.0000076700000000, -0.0000666400000000, 0.0000264600000000 ] - [ 0.0000163200000000, -0.0001316200000000, -0.0000230100000000 ] - [ -0.0000055900000000, 0.0000282200000000, 0.0000136000000000 ] - [ -0.0000778800000000, 0.0000256800000000, 0.0000151800000000 ] - [ -0.0000213600000000, 0.0002122900000000, -0.0000207500000000 ] - [ 0.0000219900000000, 0.0001620200000000, -0.0000064100000000 ] - [ -0.0000086200000000, 0.0005331300000000, 0.0000143400000000 ] - [ 0.0000209900000000, 0.0005559600000000, 0.0000529800000000 ] - [ -0.0000346000000000, 0.0000784600000000, -0.0000820100000000 ] - [ 0.0000083800000000, 0.0000298400000000, -0.0000135700000000 ] - [ -0.0003690700000000, -0.0012048000000000, 0.0010504600000000 ] - [ 0.0001506000000000, -0.0005174300000000, 0.0002823100000000 ] - [ -0.0031093700000000, 0.0020264600000000, 0.0011781000000000 ] - [ 0.0000713900000000, 0.0005321900000000, 0.0000937800000000 ] - [ -0.0000607300000000, -0.0004914100000000, 0.0001520300000000 ] - [ -0.0000283500000000, -0.0004711900000000, -0.0000627300000000 ] - [ 0.0001139000000000, 0.0008071100000000, -0.0000281500000000 ] - [ -0.0000667800000000, 0.0006832700000000, 0.0000709700000000 ] - [ 0.0020131100000000, -0.0008678700000000, -0.0004041600000000 ] - [ 0.0010414300000000, 0.0003445400000000, -0.0004173400000000 ] - [ 0.0012999700000000, -0.0007977400000000, -0.0005815100000000 ] - [ 0.0014997600000000, -0.0004711800000000, -0.0006951900000000 ] - [ -0.0206735900000000, -0.0139794200000000, -0.0005164100000000 ] - [ -0.0014239600000000, 0.0004244200000000, 0.0008423700000000 ] - [ -0.0014639800000000, -0.0004554500000000, 0.0015317500000000 ] - [ -0.0016681100000000, -0.0005775500000000, 0.0006921700000000 ] - [ 0.0014570400000000, 0.0006584900000000, -0.0007648200000000 ] - [ 0.0014915200000000, 0.0006701400000000, -0.0007626500000000 ] - [ 0.0011407000000000, -0.0016065000000000, -0.0010137100000000 ] - [ 0.0014520900000000, -0.0004099100000000, -0.0006951000000000 ] - [ -0.0014455900000000, 0.0006592800000000, 0.0008215500000000 ] - [ -0.0014660700000000, 0.0006668000000000, 0.0007635000000000 ] - [ -0.0016045100000000, 0.0002580000000000, 0.0006029100000000 ] - [ -0.0016081400000000, -0.0012211100000000, 0.0009644800000000 ] - [ 0.0309323500000000, 0.0191908000000000, 0.0049566800000000 ] - [ -0.0001442200000000, -0.0000698600000000, 0.0001662600000000 ] - [ -0.0005577300000000, 0.0010970300000000, -0.0007870100000000 ] - [ -0.0009303200000000, 0.0011905200000000, -0.0010151400000000 ] - [ 0.0056215000000000, -0.0005506100000000, 0.0004695700000000 ] - [ 0.0021174600000000, 0.0005325700000000, 0.0001261800000000 ] - [ -0.0000405500000000, -0.0001972200000000, -0.0000113600000000 ] - [ -0.0000389500000000, 0.0001010800000000, 0.0001920800000000 ] - [ -0.0021998600000000, -0.0112204600000000, -0.0047612000000000 ] - [ -0.0008379100000000, -0.0011550200000000, -0.0008983500000000 ] - [ 0.0022019100000000, -0.0007435300000000, -0.0006135700000000 ] - [ 0.0022049800000000, -0.0004347500000000, 0.0001607100000000 ] - [ 0.0050054000000000, 0.0047572600000000, -0.0001418700000000 ] - [ 0.0025358600000000, -0.0006069400000000, -0.0019900200000000 ] - [ 0.0026064600000000, 0.0006838400000000, -0.0019437100000000 ] - [ 0.0025716900000000, 0.0005750100000000, -0.0020901600000000 ] - [ -0.0017136400000000, -0.0001592200000000, 0.0001811700000000 ] - [ -0.0022125000000000, -0.0004660000000000, -0.0002273800000000 ] - [ -0.0021099400000000, 0.0008352300000000, 0.0016939100000000 ] - [ -0.0026224800000000, 0.0006294600000000, 0.0018760000000000 ] - [ -0.0025006100000000, -0.0006092800000000, 0.0014089600000000 ] - [ -0.0025584700000000, -0.0003919200000000, 0.0018435700000000 ] - [ -0.0024726000000000, 0.0009001500000000, -0.0001079000000000 ] - [ -0.0020898900000000, 0.0004612400000000, -0.0003473000000000 ] - [ 0.0001296800000000, 0.0000712300000000, -0.0002169400000000 ] - [ 0.0000901500000000, 0.0001067800000000, -0.0001906600000000 ] - [ -0.0014320000000000, 0.0004867400000000, -0.0007952000000000 ] - [ 0.0001035100000000, -0.0000596800000000, -0.0003501600000000 ] - [ 0.0008310400000000, 0.0013295100000000, 0.0008086000000000 ] - [ 0.0007928600000000, 0.0011308200000000, 0.0008069700000000 ] - [ 0.0011273600000000, -0.0011165600000000, 0.0005045600000000 ] - [ 0.0004255000000000, -0.0009319900000000, 0.0008547100000000 ] - [ -0.0001305700000000, -0.0002304300000000, 0.0001558500000000 ] - [ -0.0001062000000000, -0.0002340000000000, 0.0001530000000000 ] - [ -0.0008316800000000, 0.0013571300000000, -0.0008528800000000 ] - [ -0.0006381900000000, 0.0010781200000000, -0.0007929400000000 ] - [ 0.0022064100000000, 0.0004242400000000, 0.0001886400000000 ] - [ 0.0022113400000000, 0.0004024900000000, 0.0002023200000000 ] - [ -0.0000575500000000, -0.0003688900000000, 0.0008246000000000 ] - [ -0.0000583400000000, 0.0005483500000000, 0.0005013900000000 ] - [ -0.0008241700000000, -0.0012484000000000, -0.0008926900000000 ] - [ -0.0007901200000000, -0.0012297500000000, -0.0008745800000000 ] - [ 0.0021861300000000, -0.0006876900000000, 0.0002267600000000 ] - [ 0.0022328700000000, -0.0003078400000000, 0.0001899900000000 ] - [ 0.0025784000000000, -0.0007353700000000, -0.0019520100000000 ] - [ 0.0026135200000000, -0.0006879500000000, -0.0019565200000000 ] - [ 0.0027403200000000, 0.0006276800000000, -0.0021682400000000 ] - [ 0.0025141000000000, 0.0004606400000000, -0.0018780100000000 ] - [ -0.0021002700000000, -0.0003417000000000, -0.0000678000000000 ] - [ -0.0021778400000000, -0.0005402600000000, -0.0002561300000000 ] - [ -0.0025998500000000, 0.0006840000000000, 0.0019747200000000 ] - [ -0.0025419200000000, 0.0006183700000000, 0.0019329600000000 ] - [ -0.0026199100000000, -0.0007106900000000, 0.0019678900000000 ] - [ -0.0025655500000000, -0.0007277300000000, 0.0019295800000000 ] - [ -0.0021919600000000, 0.0004136300000000, -0.0002200700000000 ] - [ -0.0022034500000000, 0.0003935900000000, -0.0001843300000000 ] - [ -0.0004932300000000, 0.0004299000000000, -0.0002222600000000 ] - [ 0.0000615800000000, 0.0000573500000000, -0.0003838000000000 ] - [ 0.0001080900000000, -0.0002306700000000, -0.0001557600000000 ] - [ 0.0001074600000000, -0.0002414200000000, -0.0001582100000000 ] - [ 0.0012281100000000, 0.0023108700000000, 0.0009778600000000 ] - [ 0.0007757000000000, 0.0011486100000000, 0.0008428600000000 ] - [ 0.0007554400000000, -0.0012631300000000, 0.0008770500000000 ] - [ 0.0008094900000000, -0.0012218300000000, 0.0008664900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000864300000000, -0.0009467000000000, -0.0000442500000000 ] - [ -0.0000733800000000, -0.0008381700000000, 0.0000607200000000 ] - [ -0.0006516700000000, -0.0005104100000000, 0.0003338300000000 ] - [ 0.0000441400000000, -0.0000531600000000, -0.0002083500000000 ] - [ -0.0003505900000000, 0.0006576300000000, -0.0012877100000000 ] - [ -0.0001793000000000, 0.0003779800000000, 0.0002838900000000 ] - [ 0.0004644000000000, 0.0001994800000000, -0.0003280900000000 ] - [ 0.0000455300000000, 0.0001423500000000, 0.0007375900000000 ] - [ 0.0013873300000000, 0.0015781500000000, -0.0002194000000000 ] - [ 0.0000680300000000, 0.0008635400000000, 0.0000708800000000 ] - [ -0.0015452700000000, 0.0010535400000000, 0.0006044700000000 ] - [ 0.0000181900000000, 0.0002863500000000, -0.0002992200000000 ] - [ 0.0005026700000000, 0.0004719700000000, 0.0008429000000000 ] - [ 0.0000685600000000, -0.0001675100000000, -0.0001639100000000 ] - [ -0.0001514700000000, -0.0008984900000000, -0.0001396200000000 ] - [ -0.0000277600000000, -0.0002794500000000, 0.0000410800000000 ] - [ 0.0001166800000000, -0.0003052500000000, -0.0001125700000000 ] - [ 0.0000237800000000, -0.0004125600000000, -0.0002718600000000 ] - [ -0.0000182500000000, -0.0002411200000000, 0.0001837400000000 ] - [ 0.0000379600000000, -0.0000227500000000, -0.0000681700000000 ] - [ 0.0000397300000000, 0.0000047100000000, 0.0000607000000000 ] - [ -0.0000276700000000, 0.0002076600000000, -0.0000772200000000 ] - [ -0.0001622900000000, -0.0004521400000000, 0.0002034700000000 ] - [ -0.0000273700000000, -0.0002268800000000, 0.0001494800000000 ] - [ 0.0026350800000000, -0.0018293700000000, 0.0007708800000000 ] - [ -0.0002203500000000, -0.0004678500000000, -0.0004176800000000 ] - [ -0.0001995500000000, -0.0004471800000000, -0.0020536700000000 ] - [ 0.0001620700000000, 0.0009743700000000, 0.0002012700000000 ] - [ 0.0003589700000000, -0.0018773400000000, -0.0006044700000000 ] - [ 0.0000124100000000, -0.0010941900000000, 0.0001970900000000 ] - [ -0.0001750000000000, -0.0003778600000000, 0.0002344600000000 ] - [ -0.0002150000000000, -0.0001025800000000, -0.0004159200000000 ] - [ 0.0016341900000000, 0.0037530000000000, -0.0004257300000000 ] - [ 0.0013525000000000, 0.0019900000000000, -0.0013508300000000 ] - [ 0.0016200400000000, -0.0022069200000000, -0.0003883200000000 ] - [ 0.0014349100000000, -0.0011455600000000, -0.0005558300000000 ] - [ 0.0156734800000000, 0.1337206000000000, 0.0125677000000000 ] - [ -0.0014303600000000, 0.0014620000000000, 0.0006388900000000 ] - [ -0.0015402800000000, -0.0012817900000000, -0.0001311900000000 ] - [ -0.0005466100000000, -0.0009054000000000, 0.0016441400000000 ] - [ 0.0013860200000000, -0.0004332800000000, -0.0009035500000000 ] - [ 0.0014180300000000, -0.0001713000000000, -0.0006736700000000 ] - [ 0.0030637000000000, 0.0001560400000000, 0.0004550800000000 ] - [ 0.0014451700000000, -0.0004506200000000, -0.0010949000000000 ] - [ -0.0013721900000000, -0.0003858200000000, 0.0006549000000000 ] - [ -0.0014972700000000, -0.0000874600000000, 0.0007488400000000 ] - [ -0.0015334000000000, -0.0008421500000000, 0.0019609900000000 ] - [ -0.0008289100000000, -0.0008850000000000, -0.0001308600000000 ] - [ -0.0198536100000000, -0.1556204700000000, -0.0137392300000000 ] - [ -0.0001894900000000, -0.0007440100000000, 0.0001429900000000 ] - [ -0.0015429300000000, 0.0018017700000000, -0.0016048100000000 ] - [ -0.0006893700000000, 0.0012906500000000, -0.0006028400000000 ] - [ 0.0019566800000000, 0.0079209200000000, -0.0042138000000000 ] - [ 0.0022750900000000, 0.0001076900000000, 0.0004349300000000 ] - [ -0.0001579900000000, 0.0007880700000000, 0.0003540600000000 ] - [ -0.0004601200000000, 0.0007882600000000, -0.0001083300000000 ] - [ 0.0039329200000000, 0.0043718000000000, 0.0025104600000000 ] - [ -0.0008127800000000, -0.0014929300000000, -0.0008864100000000 ] - [ 0.0023555700000000, 0.0001194700000000, 0.0011031700000000 ] - [ 0.0020496600000000, -0.0005056800000000, -0.0000399100000000 ] - [ -0.0004164700000000, 0.0050912400000000, 0.0010820300000000 ] - [ 0.0026865100000000, -0.0009223300000000, -0.0019474900000000 ] - [ 0.0023000400000000, 0.0007515000000000, -0.0023197400000000 ] - [ 0.0028076200000000, 0.0008212900000000, -0.0015615200000000 ] - [ -0.0022984900000000, 0.0008391000000000, 0.0004447100000000 ] - [ -0.0021471000000000, -0.0002420900000000, -0.0005179300000000 ] - [ -0.0026192200000000, 0.0009800200000000, 0.0017616500000000 ] - [ -0.0025843100000000, 0.0007287700000000, 0.0019575800000000 ] - [ -0.0025727200000000, -0.0010469000000000, 0.0027204100000000 ] - [ -0.0030921700000000, -0.0013488200000000, 0.0017178800000000 ] - [ -0.0024993100000000, -0.0006102800000000, -0.0008749900000000 ] - [ -0.0021987800000000, 0.0002255800000000, 0.0000836900000000 ] - [ 0.0001877900000000, 0.0010115200000000, -0.0001538000000000 ] - [ 0.0001536900000000, 0.0004947500000000, -0.0001718300000000 ] - [ 0.0007520000000000, -0.0022598700000000, 0.0002898100000000 ] - [ 0.0001994900000000, -0.0011159300000000, -0.0002632000000000 ] - [ 0.0005313600000000, 0.0018267200000000, 0.0008692400000000 ] - [ 0.0008312500000000, 0.0013531000000000, 0.0008383800000000 ] - [ 0.0008420100000000, -0.0019023300000000, 0.0013311400000000 ] - [ 0.0009124800000000, -0.0020309200000000, 0.0008995400000000 ] - [ -0.0000292400000000, 0.0006060600000000, 0.0002474600000000 ] - [ -0.0000262000000000, 0.0003476900000000, 0.0002334700000000 ] - [ -0.0010649800000000, 0.0012890300000000, -0.0006916800000000 ] - [ -0.0009111500000000, 0.0013658700000000, -0.0012813200000000 ] - [ 0.0020339500000000, 0.0009076500000000, 0.0000877800000000 ] - [ 0.0021290200000000, 0.0007243600000000, 0.0001211300000000 ] - [ 0.0002848300000000, 0.0002270300000000, -0.0008907000000000 ] - [ -0.0006290500000000, 0.0002273300000000, 0.0010523100000000 ] - [ -0.0008890100000000, -0.0007724500000000, -0.0007959500000000 ] - [ -0.0008027300000000, -0.0008831500000000, -0.0007515600000000 ] - [ 0.0025711100000000, -0.0000171600000000, -0.0006934800000000 ] - [ 0.0021624300000000, -0.0002334300000000, 0.0005979500000000 ] - [ 0.0023987400000000, -0.0001948900000000, -0.0018307400000000 ] - [ 0.0025526900000000, -0.0004128900000000, -0.0018929500000000 ] - [ 0.0021879400000000, 0.0011426300000000, -0.0013030000000000 ] - [ 0.0027113200000000, 0.0008218400000000, -0.0022597900000000 ] - [ -0.0024743900000000, -0.0003001000000000, -0.0007890600000000 ] - [ -0.0021634700000000, -0.0004176400000000, 0.0002008900000000 ] - [ -0.0029238400000000, 0.0007843200000000, 0.0019074700000000 ] - [ -0.0026214100000000, 0.0006767700000000, 0.0020172600000000 ] - [ -0.0024824700000000, -0.0003526300000000, 0.0018287400000000 ] - [ -0.0024937900000000, -0.0000976900000000, 0.0020474500000000 ] - [ -0.0021013800000000, 0.0009246700000000, 0.0000083300000000 ] - [ -0.0021152300000000, 0.0007555900000000, -0.0001638000000000 ] - [ -0.0001738300000000, -0.0001721900000000, -0.0005932700000000 ] - [ 0.0002056900000000, 0.0001798500000000, 0.0002513300000000 ] - [ 0.0000311100000000, 0.0005606300000000, -0.0002233400000000 ] - [ 0.0000194200000000, 0.0004563300000000, -0.0002241100000000 ] - [ -0.0009568000000000, 0.0032587200000000, 0.0004138100000000 ] - [ 0.0009076300000000, 0.0012043400000000, 0.0009790000000000 ] - [ 0.0008225300000000, -0.0008049600000000, 0.0007054700000000 ] - [ 0.0008751900000000, -0.0008243200000000, 0.0008690700000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000857500000000, -0.0000453700000000, 0.0000435800000000 ] - [ 0.0000731200000000, -0.0001533900000000, -0.0000603100000000 ] - [ 0.0006447300000000, 0.0002067100000000, -0.0003321600000000 ] - [ -0.0000441000000000, -0.0002462900000000, 0.0002071600000000 ] - [ 0.0003545900000000, -0.0006614600000000, 0.0013011000000000 ] - [ 0.0001785500000000, -0.0003751100000000, -0.0002813700000000 ] - [ -0.0004580100000000, 0.0001011400000000, 0.0003242800000000 ] - [ -0.0000441900000000, 0.0001586100000000, -0.0007280100000000 ] - [ -0.0013866400000000, -0.0005872300000000, 0.0002192000000000 ] - [ -0.0000677800000000, 0.0001290200000000, -0.0000703600000000 ] - [ 0.0015456500000000, -0.0010607600000000, -0.0006040400000000 ] - [ -0.0000181600000000, -0.0002842300000000, 0.0002970600000000 ] - [ -0.0005066200000000, -0.0014541800000000, -0.0008486600000000 ] - [ -0.0000680400000000, -0.0008203800000000, 0.0001617000000000 ] - [ 0.0001525700000000, 0.0006022200000000, 0.0001401700000000 ] - [ 0.0000276100000000, -0.0000219200000000, -0.0000408900000000 ] - [ -0.0001161500000000, 0.0003039800000000, 0.0001119600000000 ] - [ -0.0000238100000000, 0.0004107800000000, 0.0002702200000000 ] - [ 0.0000170900000000, 0.0005399800000000, -0.0001828700000000 ] - [ -0.0000374800000000, 0.0003226300000000, 0.0000679100000000 ] - [ -0.0000397000000000, 0.0009829800000000, -0.0000601100000000 ] - [ 0.0000276300000000, 0.0007813600000000, 0.0000769100000000 ] - [ 0.0001613900000000, 0.0004502100000000, -0.0002026800000000 ] - [ 0.0000270100000000, 0.0002260900000000, -0.0001486900000000 ] - [ -0.0026064400000000, 0.0006246200000000, -0.0007653100000000 ] - [ 0.0002191500000000, -0.0007255600000000, 0.0004154600000000 ] - [ 0.0001953700000000, 0.0016242900000000, 0.0020307100000000 ] - [ -0.0001621100000000, 0.0002254900000000, -0.0002011400000000 ] - [ -0.0003573600000000, 0.0006736800000000, 0.0006005000000000 ] - [ -0.0000122700000000, -0.0001039600000000, -0.0001962400000000 ] - [ 0.0001776200000000, 0.0015688800000000, -0.0002344500000000 ] - [ 0.0002133900000000, 0.0012941000000000, 0.0004151700000000 ] - [ 0.0012689300000000, -0.0026053700000000, -0.0011230400000000 ] - [ 0.0015546800000000, -0.0008598900000000, -0.0001988900000000 ] - [ 0.0012860800000000, 0.0010753100000000, -0.0011597000000000 ] - [ 0.0014715700000000, 0.0000238200000000, -0.0009894300000000 ] - [ -0.0176085500000000, -0.1258664900000000, -0.0102764800000000 ] - [ -0.0014764800000000, -0.0003355800000000, 0.0009084100000000 ] - [ -0.0013664700000000, 0.0001607900000000, 0.0016744800000000 ] - [ -0.0023530100000000, -0.0002144500000000, -0.0000896100000000 ] - [ 0.0015192600000000, 0.0015455100000000, -0.0006448200000000 ] - [ 0.0014895500000000, 0.0012855900000000, -0.0008740400000000 ] - [ -0.0001445100000000, -0.0012873100000000, -0.0019984300000000 ] - [ 0.0014605500000000, -0.0006731900000000, -0.0004539300000000 ] - [ -0.0015339700000000, 0.0014982900000000, 0.0008940700000000 ] - [ -0.0014099100000000, 0.0012041200000000, 0.0008000600000000 ] - [ -0.0013721400000000, -0.0002879400000000, -0.0004164800000000 ] - [ -0.0020797600000000, -0.0002454500000000, 0.0016806800000000 ] - [ 0.0185884600000000, 0.1481403900000000, 0.0132732400000000 ] - [ -0.0000257900000000, 0.0004382700000000, 0.0001874700000000 ] - [ -0.0000829900000000, 0.0005744000000000, -0.0001295500000000 ] - [ -0.0009299900000000, 0.0010822800000000, -0.0011240400000000 ] - [ 0.0024254700000000, -0.0068136900000000, 0.0044917200000000 ] - [ 0.0020958100000000, 0.0008081700000000, -0.0000456700000000 ] - [ -0.0000571100000000, -0.0004813600000000, -0.0000216500000000 ] - [ 0.0002425900000000, -0.0004808700000000, 0.0004374700000000 ] - [ -0.0054390700000000, -0.0066511800000000, -0.0041720200000000 ] - [ -0.0008066500000000, -0.0008805000000000, -0.0008422800000000 ] - [ 0.0020156400000000, -0.0010351700000000, -0.0007117000000000 ] - [ 0.0023193400000000, -0.0004129400000000, 0.0004262200000000 ] - [ 0.0055304300000000, -0.0062271000000000, -0.0048988300000000 ] - [ 0.0024976900000000, -0.0003788600000000, -0.0019547000000000 ] - [ 0.0028810900000000, 0.0005482900000000, -0.0015843000000000 ] - [ 0.0023762400000000, 0.0004791300000000, -0.0023388800000000 ] - [ -0.0020713800000000, -0.0017452400000000, -0.0008252600000000 ] - [ -0.0022223800000000, -0.0006741600000000, 0.0001274300000000 ] - [ -0.0025675800000000, 0.0003152400000000, 0.0021411800000000 ] - [ -0.0025982700000000, 0.0005709100000000, 0.0019440000000000 ] - [ -0.0026115300000000, -0.0002558900000000, 0.0011875500000000 ] - [ -0.0020948500000000, 0.0000418900000000, 0.0021844300000000 ] - [ -0.0018713600000000, 0.0015169700000000, 0.0004826500000000 ] - [ -0.0021724500000000, 0.0006904700000000, -0.0004700000000000 ] - [ 0.0000272600000000, -0.0007039700000000, -0.0001765700000000 ] - [ 0.0000614400000000, -0.0001889900000000, -0.0001592800000000 ] - [ -0.0005242300000000, 0.0019445400000000, -0.0006123400000000 ] - [ 0.0000154700000000, 0.0008060700000000, -0.0000703800000000 ] - [ 0.0010857700000000, 0.0005522100000000, 0.0008593300000000 ] - [ 0.0007884100000000, 0.0010200200000000, 0.0008892600000000 ] - [ 0.0007779500000000, -0.0004746900000000, 0.0003985900000000 ] - [ 0.0007060500000000, -0.0003478400000000, 0.0008305000000000 ] - [ -0.0001849100000000, -0.0009041400000000, 0.0000836000000000 ] - [ -0.0001880500000000, -0.0006466400000000, 0.0000977000000000 ] - [ -0.0005551400000000, 0.0010870200000000, -0.0010363700000000 ] - [ -0.0007086300000000, 0.0010088700000000, -0.0004485400000000 ] - [ 0.0023346600000000, 0.0000132200000000, 0.0003001100000000 ] - [ 0.0022413200000000, 0.0001959000000000, 0.0002661100000000 ] - [ -0.0004979000000000, 0.0000859000000000, 0.0012139200000000 ] - [ 0.0004095700000000, 0.0000860600000000, -0.0007139800000000 ] - [ -0.0007315900000000, -0.0015969800000000, -0.0009321700000000 ] - [ -0.0008161600000000, -0.0014866400000000, -0.0009764800000000 ] - [ 0.0017985500000000, -0.0008991700000000, 0.0010826800000000 ] - [ 0.0022089400000000, -0.0006800300000000, -0.0002084700000000 ] - [ 0.0027834400000000, -0.0011011400000000, -0.0020723000000000 ] - [ 0.0026303400000000, -0.0008846700000000, -0.0020094300000000 ] - [ 0.0029971600000000, 0.0001570600000000, -0.0025971000000000 ] - [ 0.0024724500000000, 0.0004812700000000, -0.0016423400000000 ] - [ -0.0018974000000000, -0.0006142400000000, 0.0004011700000000 ] - [ -0.0022067700000000, -0.0004978700000000, -0.0005895600000000 ] - [ -0.0022604600000000, 0.0005196700000000, 0.0019948900000000 ] - [ -0.0025619700000000, 0.0006242300000000, 0.0018852300000000 ] - [ -0.0027009700000000, -0.0009443800000000, 0.0020726400000000 ] - [ -0.0026886500000000, -0.0011983400000000, 0.0018541900000000 ] - [ -0.0022670500000000, -0.0000027200000000, -0.0003947000000000 ] - [ -0.0022549100000000, 0.0001647800000000, -0.0002230600000000 ] - [ 0.0003824900000000, 0.0004807000000000, 0.0002566600000000 ] - [ 0.0000111200000000, 0.0001251800000000, -0.0005764900000000 ] - [ 0.0001839600000000, -0.0008591800000000, -0.0001081100000000 ] - [ 0.0001948700000000, -0.0007559400000000, -0.0001069800000000 ] - [ 0.0025707400000000, -0.0008986100000000, 0.0013138600000000 ] - [ 0.0007124300000000, 0.0011688200000000, 0.0007498000000000 ] - [ 0.0007971800000000, -0.0015644700000000, 0.0010225200000000 ] - [ 0.0007451900000000, -0.0015450500000000, 0.0008587500000000 ]- atom: 49 displacement: [ -0.0046190628057850, 0.0000000000000000, 0.0088692873894250 ] forces: - [ 0.0000134200000000, -0.0005402000000000, 0.0000082100000000 ] - [ 0.0000291400000000, -0.0004560200000000, -0.0000488900000000 ] - [ 0.0003512800000000, 0.0000362300000000, 0.0002971200000000 ] - [ 0.0000530900000000, -0.0001774900000000, -0.0001708600000000 ] - [ 0.0022198900000000, -0.0001443500000000, 0.0070702800000000 ] - [ 0.0000918000000000, -0.0000153500000000, -0.0001233300000000 ] - [ 0.0003683300000000, 0.0000345100000000, -0.0001653100000000 ] - [ -0.0000091900000000, 0.0002539300000000, -0.0005322400000000 ] - [ -0.0031415600000000, 0.0001178300000000, 0.0015469900000000 ] - [ 0.0000033300000000, 0.0005033300000000, -0.0003137400000000 ] - [ -0.0041843400000000, 0.0003198100000000, 0.0020004000000000 ] - [ -0.0000297900000000, 0.0000595600000000, -0.0003233500000000 ] - [ 0.0018640600000000, -0.0006135900000000, 0.0057229300000000 ] - [ 0.0000880000000000, -0.0004775800000000, -0.0001296600000000 ] - [ -0.0000445400000000, -0.0001775400000000, 0.0001105500000000 ] - [ 0.0000460900000000, -0.0001443900000000, -0.0001244800000000 ] - [ -0.0000195200000000, 0.0000269500000000, 0.0000407500000000 ] - [ -0.0000243700000000, -0.0000815300000000, -0.0000569400000000 ] - [ -0.0000303600000000, 0.0002184300000000, 0.0000489700000000 ] - [ 0.0000281300000000, 0.0000838500000000, -0.0000391600000000 ] - [ -0.0000192300000000, 0.0005063300000000, 0.0001456200000000 ] - [ 0.0000070900000000, 0.0004871000000000, -0.0000766200000000 ] - [ -0.0000124200000000, -0.0000548700000000, 0.0000574100000000 ] - [ -0.0000134800000000, 0.0000253800000000, -0.0000840300000000 ] - [ -0.0015937700000000, -0.0004204500000000, 0.0028068200000000 ] - [ -0.0001336900000000, -0.0006414200000000, -0.0002460100000000 ] - [ -0.0014730000000000, 0.0001139300000000, -0.0005037900000000 ] - [ -0.0000612900000000, 0.0007046200000000, -0.0002939000000000 ] - [ 0.0000111700000000, -0.0007430900000000, 0.0003269500000000 ] - [ -0.0000431800000000, -0.0004863900000000, -0.0003899400000000 ] - [ 0.0000834500000000, 0.0007799600000000, 0.0001058400000000 ] - [ -0.0000681300000000, 0.0004025100000000, -0.0000326500000000 ] - [ 0.0014800500000000, 0.0008509000000000, 0.0000546700000000 ] - [ 0.0009709300000000, 0.0002226700000000, -0.0010689400000000 ] - [ 0.0012174700000000, -0.0012643400000000, -0.0003661500000000 ] - [ 0.0013697500000000, -0.0004871700000000, -0.0010379600000000 ] - [ -0.0089683900000000, 0.0034397300000000, 0.0164762900000000 ] - [ -0.0014940400000000, 0.0005578300000000, 0.0004849900000000 ] - [ -0.0015204700000000, -0.0006394700000000, 0.0007177100000000 ] - [ -0.0019532300000000, -0.0007006600000000, 0.0004401000000000 ] - [ 0.0014605500000000, 0.0005519400000000, -0.0007052500000000 ] - [ 0.0014543500000000, 0.0005623400000000, -0.0008593200000000 ] - [ 0.0015108900000000, -0.0001995300000000, -0.0004192500000000 ] - [ 0.0013639400000000, -0.0010454000000000, -0.0009845600000000 ] - [ -0.0014281100000000, 0.0005135400000000, 0.0009268300000000 ] - [ -0.0014942300000000, 0.0005521700000000, 0.0006073300000000 ] - [ -0.0015474900000000, 0.0011484800000000, 0.0008423200000000 ] - [ -0.0015603200000000, -0.0023605600000000, 0.0010435800000000 ] - [ 0.0098937900000000, -0.0029847300000000, -0.0310348100000000 ] - [ -0.0001239600000000, -0.0001317400000000, 0.0003437100000000 ] - [ -0.0001947000000000, 0.0010364400000000, -0.0006011700000000 ] - [ -0.0007886900000000, 0.0011926300000000, -0.0007926000000000 ] - [ 0.0039131500000000, -0.0076940900000000, -0.0002828100000000 ] - [ 0.0021667700000000, 0.0004022800000000, 0.0004484300000000 ] - [ -0.0000984700000000, 0.0002293700000000, 0.0001836700000000 ] - [ 0.0000815600000000, -0.0000391900000000, 0.0002782500000000 ] - [ 0.0013224900000000, -0.0012073000000000, -0.0036889500000000 ] - [ -0.0007807400000000, -0.0011451500000000, -0.0007122500000000 ] - [ 0.0022395700000000, -0.0003745700000000, 0.0001988600000000 ] - [ 0.0022261700000000, -0.0004626100000000, 0.0002870200000000 ] - [ 0.0017962300000000, 0.0073460300000000, -0.0022965600000000 ] - [ 0.0025823700000000, -0.0006234800000000, -0.0017742500000000 ] - [ 0.0026797100000000, 0.0006222800000000, -0.0019977200000000 ] - [ 0.0026647800000000, 0.0006891000000000, -0.0018498600000000 ] - [ -0.0019504500000000, 0.0002989600000000, -0.0000134200000000 ] - [ -0.0021876000000000, -0.0005642100000000, 0.0000306200000000 ] - [ -0.0019899600000000, 0.0011661300000000, 0.0015270600000000 ] - [ -0.0025782500000000, 0.0006394600000000, 0.0021107000000000 ] - [ -0.0024664500000000, -0.0006137700000000, 0.0018241100000000 ] - [ -0.0023582400000000, -0.0007980600000000, 0.0018704100000000 ] - [ -0.0021629900000000, 0.0004431000000000, -0.0007851900000000 ] - [ -0.0020665100000000, 0.0006404900000000, 0.0001065600000000 ] - [ 0.0001625700000000, 0.0001227100000000, -0.0003198000000000 ] - [ 0.0001215800000000, 0.0001240300000000, -0.0000952900000000 ] - [ -0.0000467600000000, -0.0002526800000000, -0.0005510100000000 ] - [ 0.0002694100000000, -0.0000211100000000, 0.0002426000000000 ] - [ 0.0006883700000000, 0.0014263300000000, 0.0004577500000000 ] - [ 0.0008388900000000, 0.0012131800000000, 0.0009940300000000 ] - [ 0.0010347100000000, -0.0010762200000000, 0.0010294900000000 ] - [ 0.0005846100000000, -0.0013133800000000, 0.0007847800000000 ] - [ -0.0001095100000000, -0.0001166400000000, 0.0001031400000000 ] - [ -0.0000953900000000, -0.0001290900000000, 0.0002390100000000 ] - [ -0.0008855700000000, 0.0015851900000000, -0.0009729200000000 ] - [ -0.0007536400000000, 0.0008123600000000, -0.0006680400000000 ] - [ 0.0021782900000000, 0.0004985900000000, 0.0000506900000000 ] - [ 0.0021970000000000, 0.0004361900000000, 0.0003297200000000 ] - [ -0.0003813000000000, -0.0008740400000000, 0.0010122600000000 ] - [ -0.0006631800000000, 0.0012628900000000, 0.0008590300000000 ] - [ -0.0008451100000000, -0.0012154900000000, -0.0009456400000000 ] - [ -0.0007610300000000, -0.0011376400000000, -0.0007711100000000 ] - [ 0.0022521900000000, -0.0007561600000000, -0.0001066900000000 ] - [ 0.0022826900000000, -0.0000270600000000, 0.0003427200000000 ] - [ 0.0025613300000000, -0.0006569300000000, -0.0020203200000000 ] - [ 0.0026036600000000, -0.0006434200000000, -0.0018559900000000 ] - [ 0.0028042800000000, 0.0008885900000000, -0.0023697200000000 ] - [ 0.0024361300000000, 0.0002418900000000, -0.0018137600000000 ] - [ -0.0021494900000000, -0.0005153800000000, -0.0002631700000000 ] - [ -0.0021731100000000, -0.0003191600000000, -0.0000647400000000 ] - [ -0.0027068300000000, 0.0005348400000000, 0.0017794500000000 ] - [ -0.0026050900000000, 0.0007506500000000, 0.0021172900000000 ] - [ -0.0025890100000000, -0.0006864300000000, 0.0019803000000000 ] - [ -0.0025659700000000, -0.0006571500000000, 0.0019121500000000 ] - [ -0.0021721700000000, 0.0004811200000000, -0.0003052200000000 ] - [ -0.0021992500000000, 0.0004330300000000, -0.0000657900000000 ] - [ -0.0001179300000000, -0.0000952100000000, -0.0004475600000000 ] - [ 0.0002797700000000, 0.0004735800000000, 0.0003320300000000 ] - [ 0.0000988100000000, -0.0001367100000000, -0.0002067000000000 ] - [ 0.0001013000000000, -0.0001406300000000, -0.0001218900000000 ] - [ 0.0007953500000000, 0.0012536300000000, 0.0004870600000000 ] - [ 0.0008868600000000, 0.0013343100000000, 0.0010278500000000 ] - [ 0.0008046800000000, -0.0012150200000000, 0.0008962100000000 ] - [ 0.0008002300000000, -0.0011573700000000, 0.0008216700000000 ]- atom: 49 displacement: [ 0.0046190628057850, 0.0000000000000000, -0.0088692873894250 ] forces: - [ -0.0000136800000000, -0.0004471200000000, -0.0000086000000000 ] - [ -0.0000290400000000, -0.0005318500000000, 0.0000485500000000 ] - [ -0.0003483500000000, -0.0003346100000000, -0.0002994700000000 ] - [ -0.0000532600000000, -0.0001236100000000, 0.0001717000000000 ] - [ -0.0023227900000000, 0.0001197500000000, -0.0072446300000000 ] - [ -0.0000914800000000, 0.0000136400000000, 0.0001217400000000 ] - [ -0.0003695200000000, 0.0002667600000000, 0.0001659800000000 ] - [ 0.0000087700000000, 0.0000475600000000, 0.0005293900000000 ] - [ 0.0032689000000000, 0.0008633500000000, -0.0015652100000000 ] - [ -0.0000035100000000, 0.0004847200000000, 0.0003136800000000 ] - [ 0.0040359600000000, -0.0003361500000000, -0.0019772300000000 ] - [ 0.0000292300000000, -0.0000605600000000, 0.0003245800000000 ] - [ -0.0017768900000000, -0.0003989300000000, -0.0055817000000000 ] - [ -0.0000881200000000, -0.0005131400000000, 0.0001299400000000 ] - [ 0.0000456900000000, -0.0001180900000000, -0.0001094600000000 ] - [ -0.0000460800000000, -0.0001555000000000, 0.0001238200000000 ] - [ 0.0000193200000000, -0.0000255200000000, -0.0000403200000000 ] - [ 0.0000242400000000, 0.0000837100000000, 0.0000579800000000 ] - [ 0.0000315700000000, 0.0000845800000000, -0.0000505300000000 ] - [ -0.0000282100000000, 0.0002179000000000, 0.0000394200000000 ] - [ 0.0000189600000000, 0.0004853200000000, -0.0001459600000000 ] - [ -0.0000071000000000, 0.0005039700000000, 0.0000771000000000 ] - [ 0.0000130000000000, 0.0000572000000000, -0.0000586200000000 ] - [ 0.0000136300000000, -0.0000241100000000, 0.0000835700000000 ] - [ 0.0015863500000000, -0.0007669100000000, -0.0028087100000000 ] - [ 0.0001349900000000, -0.0005536200000000, 0.0002478000000000 ] - [ 0.0014691200000000, 0.0010890800000000, 0.0005139700000000 ] - [ 0.0000611300000000, 0.0004899200000000, 0.0002930800000000 ] - [ -0.0000114600000000, -0.0004443400000000, -0.0003183300000000 ] - [ 0.0000431400000000, -0.0007062600000000, 0.0003892300000000 ] - [ -0.0000869800000000, 0.0004196800000000, -0.0001079400000000 ] - [ 0.0000680000000000, 0.0007946500000000, 0.0000322200000000 ] - [ 0.0014251000000000, 0.0002570900000000, -0.0016035400000000 ] - [ 0.0019357100000000, 0.0008887100000000, -0.0004749700000000 ] - [ 0.0016875000000000, 0.0001520900000000, -0.0011848000000000 ] - [ 0.0015366000000000, -0.0006223800000000, -0.0005096200000000 ] - [ 0.0060424800000000, -0.0028525200000000, -0.0149871700000000 ] - [ -0.0014117800000000, 0.0005493900000000, 0.0010629100000000 ] - [ -0.0013862000000000, -0.0004750400000000, 0.0008343200000000 ] - [ -0.0009567200000000, -0.0004134500000000, 0.0011037700000000 ] - [ 0.0014447000000000, 0.0005636700000000, -0.0008394400000000 ] - [ 0.0014517900000000, 0.0005583300000000, -0.0006879300000000 ] - [ 0.0013819300000000, -0.0009319600000000, -0.0011385700000000 ] - [ 0.0015422800000000, -0.0000702400000000, -0.0005604500000000 ] - [ -0.0014795600000000, 0.0006086200000000, 0.0006212300000000 ] - [ -0.0014104500000000, 0.0005614200000000, 0.0009397000000000 ] - [ -0.0013604800000000, -0.0022633700000000, 0.0007070100000000 ] - [ -0.0013424300000000, 0.0012480500000000, 0.0005000600000000 ] - [ -0.0100126400000000, 0.0032088100000000, 0.0314791600000000 ] - [ -0.0000898900000000, -0.0001678300000000, -0.0000122800000000 ] - [ -0.0014188500000000, 0.0013350500000000, -0.0011270500000000 ] - [ -0.0008286200000000, 0.0011814300000000, -0.0009390100000000 ] - [ 0.0004402700000000, 0.0086425900000000, 0.0006721500000000 ] - [ 0.0022064300000000, 0.0005168300000000, -0.0000655400000000 ] - [ -0.0001155500000000, 0.0000701900000000, 0.0001466000000000 ] - [ -0.0002949600000000, 0.0003403200000000, 0.0000537800000000 ] - [ -0.0029555600000000, -0.0012047500000000, 0.0019425700000000 ] - [ -0.0008360200000000, -0.0012281000000000, -0.0010182600000000 ] - [ 0.0021336600000000, -0.0005458000000000, 0.0001791400000000 ] - [ 0.0021482200000000, -0.0004543500000000, 0.0000973100000000 ] - [ 0.0033699300000000, -0.0085944300000000, -0.0016105500000000 ] - [ 0.0025967000000000, -0.0006745700000000, -0.0021251800000000 ] - [ 0.0025009800000000, 0.0006768000000000, -0.0019005000000000 ] - [ 0.0025142400000000, 0.0006093500000000, -0.0020513100000000 ] - [ -0.0024226200000000, -0.0012239000000000, -0.0003716200000000 ] - [ -0.0021867500000000, -0.0003537500000000, -0.0004134200000000 ] - [ -0.0031887200000000, 0.0001299600000000, 0.0023716000000000 ] - [ -0.0026012700000000, 0.0006593800000000, 0.0017883500000000 ] - [ -0.0027131900000000, -0.0006834900000000, 0.0020705900000000 ] - [ -0.0028198700000000, -0.0004993300000000, 0.0020298700000000 ] - [ -0.0022099000000000, 0.0004764800000000, 0.0004042500000000 ] - [ -0.0023072700000000, 0.0002779300000000, -0.0004917400000000 ] - [ 0.0000517900000000, 0.0001767600000000, -0.0000109100000000 ] - [ 0.0000924500000000, 0.0001784100000000, -0.0002362000000000 ] - [ 0.0002640600000000, -0.0000429600000000, 0.0002195400000000 ] - [ -0.0000556400000000, -0.0002766700000000, -0.0005734600000000 ] - [ 0.0009292400000000, 0.0009471300000000, 0.0012726600000000 ] - [ 0.0007766300000000, 0.0011608600000000, 0.0007358900000000 ] - [ 0.0005817500000000, -0.0012952900000000, 0.0006975300000000 ] - [ 0.0010323500000000, -0.0010587500000000, 0.0009460600000000 ] - [ -0.0001051900000000, -0.0001894300000000, 0.0002274600000000 ] - [ -0.0001191400000000, -0.0001758400000000, 0.0000918300000000 ] - [ -0.0007305100000000, 0.0007898900000000, -0.0007584300000000 ] - [ -0.0008622100000000, 0.0015619300000000, -0.0010613200000000 ] - [ 0.0021964000000000, 0.0004169000000000, 0.0003336300000000 ] - [ 0.0021768900000000, 0.0004801200000000, 0.0000546800000000 ] - [ 0.0001650300000000, 0.0011724900000000, -0.0006757700000000 ] - [ 0.0004518900000000, -0.0009650200000000, -0.0005329400000000 ] - [ -0.0007702000000000, -0.0011600700000000, -0.0007842400000000 ] - [ -0.0008551200000000, -0.0012379200000000, -0.0009595700000000 ] - [ 0.0021240300000000, -0.0001562100000000, 0.0004898000000000 ] - [ 0.0020906200000000, -0.0008917300000000, 0.0000393100000000 ] - [ 0.0026197500000000, -0.0006437000000000, -0.0018800100000000 ] - [ 0.0025759900000000, -0.0006560300000000, -0.0020436700000000 ] - [ 0.0023756400000000, 0.0004180600000000, -0.0015276100000000 ] - [ 0.0027433300000000, 0.0010554800000000, -0.0020844500000000 ] - [ -0.0022210300000000, -0.0004032900000000, -0.0001148100000000 ] - [ -0.0022005600000000, -0.0005980400000000, -0.0003209600000000 ] - [ -0.0024653000000000, 0.0007633000000000, 0.0021186800000000 ] - [ -0.0025741100000000, 0.0005485600000000, 0.0017812200000000 ] - [ -0.0025906700000000, -0.0006131500000000, 0.0019188600000000 ] - [ -0.0026154900000000, -0.0006418500000000, 0.0019859700000000 ] - [ -0.0022021600000000, 0.0004340100000000, -0.0000807600000000 ] - [ -0.0021751900000000, 0.0004831400000000, -0.0003179100000000 ] - [ 0.0003335700000000, 0.0004015100000000, 0.0001190100000000 ] - [ -0.0000660900000000, -0.0001702000000000, -0.0006658800000000 ] - [ 0.0001159000000000, -0.0001682800000000, -0.0001252400000000 ] - [ 0.0001136800000000, -0.0001638100000000, -0.0002091800000000 ] - [ 0.0008357900000000, 0.0011235400000000, 0.0012486600000000 ] - [ 0.0007286400000000, 0.0010403000000000, 0.0007014200000000 ] - [ 0.0008121800000000, -0.0011605100000000, 0.0008345200000000 ] - [ 0.0008162900000000, -0.0012183100000000, 0.0009081600000000 ]- atom: 51 displacement: [ 0.0099999564476836, 0.0000000000000000, -0.0000295134618720 ] forces: - [ 0.0000212400000000, -0.0004662200000000, 0.0000307900000000 ] - [ 0.0002327300000000, -0.0014193600000000, 0.0008426400000000 ] - [ -0.0011666100000000, -0.0004306800000000, 0.0003602500000000 ] - [ 0.0000344300000000, -0.0003318400000000, -0.0004542700000000 ] - [ 0.0001730400000000, 0.0000159700000000, 0.0001212800000000 ] - [ -0.0000224000000000, -0.0000107700000000, -0.0000498600000000 ] - [ -0.0000023200000000, 0.0001341800000000, 0.0000881000000000 ] - [ 0.0004108400000000, -0.0003113000000000, -0.0003281200000000 ] - [ -0.0001788800000000, 0.0004700700000000, 0.0001066500000000 ] - [ 0.0000426600000000, 0.0004579200000000, -0.0000661500000000 ] - [ 0.0001252200000000, -0.0000575000000000, 0.0000469100000000 ] - [ -0.0000294400000000, -0.0000052400000000, 0.0000227400000000 ] - [ -0.0000089700000000, -0.0004881700000000, -0.0001153100000000 ] - [ -0.0000292600000000, -0.0006289500000000, -0.0000306000000000 ] - [ 0.0000813100000000, -0.0001660300000000, 0.0000196300000000 ] - [ -0.0000006400000000, -0.0001398200000000, 0.0000047100000000 ] - [ -0.0008299200000000, 0.0003879500000000, 0.0001267200000000 ] - [ 0.0000010400000000, -0.0000129000000000, -0.0000865700000000 ] - [ -0.0000109900000000, 0.0001485800000000, -0.0000992100000000 ] - [ -0.0000963700000000, 0.0002282200000000, 0.0000304800000000 ] - [ 0.0013554400000000, -0.0002942600000000, -0.0002668200000000 ] - [ -0.0000231500000000, 0.0004885800000000, -0.0000097400000000 ] - [ -0.0001982600000000, -0.0000335400000000, -0.0001678300000000 ] - [ -0.0001779600000000, 0.0001502900000000, -0.0005248300000000 ] - [ 0.0148031600000000, 0.0105954400000000, -0.0093239100000000 ] - [ -0.0002871300000000, -0.0005539000000000, -0.0001409400000000 ] - [ -0.0000707800000000, 0.0010421100000000, -0.0006174400000000 ] - [ -0.0012979800000000, -0.0007415700000000, -0.0015820600000000 ] - [ -0.0003858300000000, -0.0007587600000000, -0.0000266800000000 ] - [ -0.0000151800000000, -0.0005280100000000, -0.0000871700000000 ] - [ -0.0000014100000000, 0.0006657000000000, -0.0000430800000000 ] - [ 0.0002045100000000, 0.0005106000000000, 0.0002110000000000 ] - [ 0.0013305400000000, -0.0000371000000000, -0.0003088700000000 ] - [ 0.0014823300000000, 0.0006409300000000, -0.0008785100000000 ] - [ 0.0038779100000000, -0.0010812200000000, -0.0011929200000000 ] - [ 0.0010450200000000, -0.0003080600000000, -0.0002482800000000 ] - [ -0.0008869200000000, 0.0000428400000000, -0.0013960000000000 ] - [ -0.0018771200000000, 0.0005562700000000, 0.0004933300000000 ] - [ -0.0014782800000000, -0.0005405400000000, 0.0006299900000000 ] - [ 0.0881041000000000, -0.0141583100000000, 0.0361197600000000 ] - [ 0.0027652400000000, -0.0008851500000000, -0.0000298500000000 ] - [ 0.0014448400000000, 0.0006705600000000, -0.0008384500000000 ] - [ 0.0013074800000000, -0.0005446400000000, -0.0008886600000000 ] - [ 0.0014342000000000, -0.0006414200000000, -0.0007213800000000 ] - [ -0.0014043600000000, 0.0008973300000000, 0.0008549500000000 ] - [ -0.0012331600000000, 0.0006146700000000, 0.0007483100000000 ] - [ -0.0014567000000000, -0.0005574500000000, 0.0006818300000000 ] - [ -0.0014917200000000, -0.0007015700000000, 0.0007807400000000 ] - [ -0.0003532200000000, -0.0008851500000000, 0.0007310500000000 ] - [ 0.0000159700000000, -0.0000346700000000, 0.0002536200000000 ] - [ -0.1201231300000000, 0.0058640600000000, -0.0351456800000000 ] - [ -0.0007300400000000, 0.0011576100000000, -0.0008372300000000 ] - [ 0.0015440600000000, 0.0001307300000000, 0.0028686400000000 ] - [ 0.0022967300000000, 0.0004164400000000, 0.0003227900000000 ] - [ -0.0000763400000000, 0.0001562600000000, 0.0002139700000000 ] - [ 0.0012817600000000, -0.0044892000000000, 0.0032969700000000 ] - [ -0.0006481400000000, -0.0011119000000000, -0.0005053300000000 ] - [ -0.0006476500000000, -0.0009424900000000, -0.0006010900000000 ] - [ 0.0023680900000000, -0.0004056900000000, 0.0002685900000000 ] - [ 0.0016452600000000, 0.0009592000000000, 0.0049036400000000 ] - [ 0.0016615100000000, -0.0000867400000000, -0.0025353100000000 ] - [ 0.0029325300000000, -0.0006634500000000, -0.0018959200000000 ] - [ 0.0147211600000000, 0.0048651100000000, -0.0033440000000000 ] - [ 0.0025981000000000, 0.0006645000000000, -0.0018465500000000 ] - [ -0.0027583200000000, -0.0003788300000000, 0.0001732000000000 ] - [ -0.0004219800000000, -0.0010356400000000, 0.0000715500000000 ] - [ -0.0026496500000000, -0.0001166900000000, 0.0051496700000000 ] - [ -0.0018077300000000, 0.0004909400000000, 0.0018649500000000 ] - [ -0.0024827700000000, -0.0006706200000000, 0.0021093400000000 ] - [ -0.0025252700000000, 0.0001350400000000, 0.0019706900000000 ] - [ -0.0025527500000000, 0.0002499400000000, -0.0004682200000000 ] - [ -0.0021889200000000, 0.0004333100000000, -0.0001962600000000 ] - [ -0.0002167300000000, 0.0001839500000000, -0.0000816600000000 ] - [ 0.0004893900000000, 0.0002568100000000, -0.0002218600000000 ] - [ 0.0000834100000000, 0.0001267900000000, -0.0003152900000000 ] - [ 0.0001214900000000, -0.0001750900000000, -0.0001253100000000 ] - [ 0.0003169800000000, 0.0010071400000000, 0.0001002200000000 ] - [ 0.0015172300000000, 0.0011181700000000, 0.0005762400000000 ] - [ 0.0006624400000000, -0.0012549700000000, 0.0009921000000000 ] - [ 0.0009340000000000, -0.0005298700000000, 0.0008206500000000 ] - [ -0.0000818100000000, -0.0004101000000000, 0.0000930600000000 ] - [ -0.0002757500000000, -0.0002536100000000, 0.0001398900000000 ] - [ -0.0007316300000000, 0.0012658100000000, -0.0008842700000000 ] - [ -0.0008131200000000, 0.0011692600000000, -0.0008226500000000 ] - [ 0.0022717500000000, 0.0003225300000000, 0.0001209000000000 ] - [ 0.0021601300000000, 0.0004327500000000, 0.0002374000000000 ] - [ -0.0001241500000000, 0.0001483700000000, 0.0002120000000000 ] - [ -0.0000909200000000, 0.0002337100000000, 0.0001339000000000 ] - [ -0.0008785800000000, -0.0012627000000000, -0.0009062100000000 ] - [ -0.0008796400000000, -0.0011845400000000, -0.0009514400000000 ] - [ 0.0021657800000000, -0.0004641000000000, 0.0002651700000000 ] - [ 0.0021886000000000, -0.0003404800000000, 0.0001073800000000 ] - [ 0.0027014800000000, -0.0007605400000000, -0.0019803500000000 ] - [ 0.0024345200000000, -0.0007279800000000, -0.0018632900000000 ] - [ 0.0026218600000000, 0.0007048200000000, -0.0020018800000000 ] - [ 0.0025794700000000, 0.0006388900000000, -0.0019050200000000 ] - [ -0.0021636800000000, -0.0004969700000000, -0.0001449100000000 ] - [ -0.0022170000000000, -0.0004196800000000, -0.0002491900000000 ] - [ -0.0025149600000000, 0.0006422300000000, 0.0019518100000000 ] - [ -0.0026403300000000, 0.0006354600000000, 0.0019503100000000 ] - [ -0.0026145300000000, -0.0006783900000000, 0.0019922300000000 ] - [ -0.0023668300000000, -0.0000171000000000, 0.0015027000000000 ] - [ -0.0023159400000000, 0.0011621100000000, 0.0001699700000000 ] - [ -0.0021828900000000, 0.0004185500000000, -0.0001338200000000 ] - [ 0.0001591100000000, 0.0001677000000000, -0.0001448300000000 ] - [ 0.0001041100000000, 0.0002195300000000, -0.0001775900000000 ] - [ -0.0003356000000000, 0.0016064500000000, -0.0004172300000000 ] - [ 0.0001383600000000, -0.0002513800000000, -0.0000627800000000 ] - [ 0.0009599800000000, 0.0011933000000000, 0.0009310400000000 ] - [ 0.0007984400000000, 0.0012012000000000, 0.0008605300000000 ] - [ 0.0008351100000000, -0.0012327500000000, 0.0009016900000000 ] - [ 0.0004856200000000, -0.0009812700000000, 0.0007100100000000 ]- atom: 51 displacement: [ -0.0099999564476836, 0.0000000000000000, 0.0000295134618720 ] forces: - [ -0.0000221600000000, -0.0005212200000000, -0.0000293500000000 ] - [ -0.0002301500000000, 0.0004292600000000, -0.0008413600000000 ] - [ 0.0011666200000000, 0.0001390700000000, -0.0003675400000000 ] - [ -0.0000342700000000, 0.0000323100000000, 0.0004544700000000 ] - [ -0.0001711000000000, -0.0000174000000000, -0.0001211300000000 ] - [ 0.0000225000000000, 0.0000104900000000, 0.0000499500000000 ] - [ 0.0000018800000000, 0.0001647800000000, -0.0000853400000000 ] - [ -0.0004056700000000, 0.0006029900000000, 0.0003141100000000 ] - [ 0.0001770300000000, 0.0005174700000000, -0.0001064200000000 ] - [ -0.0000426000000000, 0.0005309100000000, 0.0000661100000000 ] - [ -0.0001239000000000, 0.0000558600000000, -0.0000454400000000 ] - [ 0.0000295400000000, 0.0000049400000000, -0.0000225300000000 ] - [ 0.0000088200000000, -0.0005014000000000, 0.0001148200000000 ] - [ 0.0000284700000000, -0.0003613800000000, 0.0000294500000000 ] - [ -0.0000803100000000, -0.0001342900000000, -0.0000196300000000 ] - [ 0.0000006200000000, -0.0001601400000000, -0.0000044500000000 ] - [ 0.0008288800000000, -0.0003900600000000, -0.0001264300000000 ] - [ -0.0000007200000000, 0.0000131900000000, 0.0000875700000000 ] - [ 0.0000108800000000, 0.0001509400000000, 0.0000982500000000 ] - [ 0.0000957900000000, 0.0000706700000000, -0.0000302600000000 ] - [ -0.0013547400000000, 0.0013016000000000, 0.0002729300000000 ] - [ 0.0000230800000000, 0.0005009000000000, 0.0000102400000000 ] - [ 0.0001984600000000, 0.0000335700000000, 0.0001659000000000 ] - [ 0.0001784300000000, -0.0001483600000000, 0.0005252000000000 ] - [ -0.0148166500000000, -0.0119698000000000, 0.0094725800000000 ] - [ 0.0002849300000000, -0.0006411200000000, 0.0001413700000000 ] - [ 0.0000702600000000, 0.0001539100000000, 0.0006182500000000 ] - [ 0.0012943300000000, 0.0019507800000000, 0.0015968300000000 ] - [ 0.0003815600000000, -0.0004397400000000, 0.0000260600000000 ] - [ 0.0000158000000000, -0.0006676300000000, 0.0000877600000000 ] - [ 0.0000011800000000, 0.0005296900000000, 0.0000431000000000 ] - [ -0.0002028300000000, 0.0006820300000000, -0.0002094400000000 ] - [ 0.0015625900000000, 0.0011467300000000, -0.0012403500000000 ] - [ 0.0014237600000000, 0.0004726700000000, -0.0006662500000000 ] - [ -0.0009432900000000, -0.0000392600000000, -0.0003348100000000 ] - [ 0.0018576300000000, -0.0008032800000000, -0.0012848000000000 ] - [ -0.0020209400000000, 0.0010627200000000, 0.0029401600000000 ] - [ -0.0010316200000000, 0.0005588100000000, 0.0010523000000000 ] - [ -0.0014277300000000, -0.0005614800000000, 0.0009142200000000 ] - [ -0.0946590300000000, 0.0139277500000000, -0.0368435900000000 ] - [ 0.0001526300000000, 0.0020020500000000, -0.0015093200000000 ] - [ 0.0014606800000000, 0.0004384500000000, -0.0007058800000000 ] - [ 0.0015970100000000, -0.0005716100000000, -0.0006576900000000 ] - [ 0.0014732000000000, -0.0004748800000000, -0.0008240200000000 ] - [ -0.0015023500000000, 0.0002140900000000, 0.0006914600000000 ] - [ -0.0016718000000000, 0.0004956200000000, 0.0008007000000000 ] - [ -0.0014490100000000, -0.0005547900000000, 0.0008632200000000 ] - [ -0.0014144600000000, -0.0004089600000000, 0.0007642500000000 ] - [ 0.0001363300000000, 0.0005715700000000, -0.0003960400000000 ] - [ -0.0002303800000000, -0.0002724400000000, 0.0000775000000000 ] - [ 0.1224442600000000, -0.0042154800000000, 0.0355808400000000 ] - [ -0.0008830200000000, 0.0012175700000000, -0.0008953700000000 ] - [ 0.0028231800000000, 0.0008012800000000, -0.0024839200000000 ] - [ 0.0020809900000000, 0.0005006200000000, 0.0000585000000000 ] - [ -0.0001387600000000, 0.0001496900000000, 0.0001168100000000 ] - [ -0.0015222600000000, 0.0048609800000000, -0.0030083900000000 ] - [ -0.0009642900000000, -0.0012631400000000, -0.0012249700000000 ] - [ -0.0009632200000000, -0.0014344800000000, -0.0011308700000000 ] - [ 0.0020099100000000, -0.0005115600000000, 0.0001115700000000 ] - [ 0.0027319200000000, -0.0018951200000000, -0.0045752700000000 ] - [ 0.0035113800000000, -0.0012108400000000, -0.0013617800000000 ] - [ 0.0022450600000000, -0.0006361500000000, -0.0020020400000000 ] - [ -0.0098450800000000, -0.0036496600000000, -0.0005291300000000 ] - [ 0.0025796900000000, 0.0006347400000000, -0.0020515000000000 ] - [ -0.0016259500000000, -0.0005381200000000, -0.0005499500000000 ] - [ -0.0039331000000000, 0.0001196300000000, -0.0004560300000000 ] - [ -0.0025504900000000, 0.0014178300000000, -0.0012409000000000 ] - [ -0.0033608300000000, 0.0008083000000000, 0.0020319200000000 ] - [ -0.0026941800000000, -0.0006282700000000, 0.0017877800000000 ] - [ -0.0026365500000000, -0.0014244300000000, 0.0019263700000000 ] - [ -0.0017888200000000, 0.0006875400000000, 0.0000884900000000 ] - [ -0.0021881600000000, 0.0004841800000000, -0.0001842900000000 ] - [ 0.0004279100000000, 0.0001212300000000, -0.0002520900000000 ] - [ -0.0002719000000000, 0.0000498200000000, -0.0001103100000000 ] - [ 0.0001331100000000, -0.0004270100000000, -0.0000168700000000 ] - [ 0.0000938500000000, -0.0001309100000000, -0.0002057300000000 ] - [ 0.0012973400000000, 0.0013613400000000, 0.0016074700000000 ] - [ 0.0000957000000000, 0.0012548000000000, 0.0011501800000000 ] - [ 0.0009504100000000, -0.0011205900000000, 0.0007390300000000 ] - [ 0.0006853400000000, -0.0018516100000000, 0.0009135400000000 ] - [ -0.0001323300000000, 0.0001022400000000, 0.0002374900000000 ] - [ 0.0000600300000000, -0.0000537400000000, 0.0001898100000000 ] - [ -0.0008816700000000, 0.0011112900000000, -0.0008475300000000 ] - [ -0.0008004400000000, 0.0012063400000000, -0.0009088900000000 ] - [ 0.0021055300000000, 0.0005937700000000, 0.0002622900000000 ] - [ 0.0022168500000000, 0.0004854500000000, 0.0001427900000000 ] - [ -0.0000915500000000, 0.0001593000000000, 0.0001191200000000 ] - [ -0.0001242800000000, 0.0000737400000000, 0.0001972600000000 ] - [ -0.0007342700000000, -0.0011137800000000, -0.0008258600000000 ] - [ -0.0007343600000000, -0.0011904000000000, -0.0007806100000000 ] - [ 0.0022111100000000, -0.0004534700000000, 0.0001159400000000 ] - [ 0.0021885900000000, -0.0005750900000000, 0.0002732500000000 ] - [ 0.0024772600000000, -0.0005395400000000, -0.0019178500000000 ] - [ 0.0027431300000000, -0.0005707500000000, -0.0020356200000000 ] - [ 0.0025567700000000, 0.0005955200000000, -0.0018960600000000 ] - [ 0.0025979000000000, 0.0006604200000000, -0.0019922800000000 ] - [ -0.0022128100000000, -0.0004206600000000, -0.0002361300000000 ] - [ -0.0021602400000000, -0.0004968900000000, -0.0001321700000000 ] - [ -0.0026618100000000, 0.0006570700000000, 0.0019464900000000 ] - [ -0.0025373800000000, 0.0006645000000000, 0.0019477400000000 ] - [ -0.0025631600000000, -0.0006204200000000, 0.0019048200000000 ] - [ -0.0028073500000000, -0.0012744000000000, 0.0023895300000000 ] - [ -0.0020624500000000, -0.0002352600000000, -0.0005429000000000 ] - [ -0.0021941100000000, 0.0004992600000000, -0.0002468000000000 ] - [ 0.0000571500000000, 0.0001408100000000, -0.0001858600000000 ] - [ 0.0001112500000000, 0.0000893900000000, -0.0001527600000000 ] - [ 0.0005309800000000, -0.0019177100000000, 0.0000805200000000 ] - [ 0.0000772600000000, -0.0000566500000000, -0.0002685200000000 ] - [ 0.0006552800000000, 0.0011830000000000, 0.0008012200000000 ] - [ 0.0008147200000000, 0.0011749100000000, 0.0008708600000000 ] - [ 0.0007776500000000, -0.0011426000000000, 0.0008293300000000 ] - [ 0.0011261500000000, -0.0013944600000000, 0.0010216100000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000443500000000, -0.0002815800000000, -0.0000065500000000 ] - [ -0.0008302300000000, -0.0001650200000000, 0.0002922300000000 ] - [ -0.0000065300000000, 0.0001063600000000, -0.0000948900000000 ] - [ -0.0000215600000000, -0.0001088500000000, 0.0001274100000000 ] - [ 0.0001141300000000, -0.0003167100000000, -0.0001776400000000 ] - [ 0.0000272600000000, -0.0000970500000000, 0.0000019600000000 ] - [ -0.0000782600000000, 0.0002422500000000, 0.0002284700000000 ] - [ -0.0009238900000000, 0.0039654600000000, 0.0031466800000000 ] - [ -0.0000239700000000, 0.0001884900000000, -0.0000197300000000 ] - [ -0.0000142700000000, 0.0003759000000000, 0.0000332100000000 ] - [ -0.0000752200000000, -0.0002745300000000, 0.0002035000000000 ] - [ -0.0000044700000000, -0.0001393300000000, 0.0000198000000000 ] - [ 0.0000406700000000, -0.0007080800000000, 0.0001315200000000 ] - [ -0.0000630900000000, -0.0007222100000000, -0.0001729000000000 ] - [ 0.0000432600000000, -0.0003781900000000, -0.0000685900000000 ] - [ -0.0000281200000000, -0.0002426200000000, 0.0000500900000000 ] - [ 0.0008110300000000, 0.0003187200000000, -0.0004511300000000 ] - [ -0.0000026900000000, 0.0001451600000000, 0.0001750200000000 ] - [ 0.0000043000000000, 0.0000639100000000, -0.0000443600000000 ] - [ 0.0000308400000000, -0.0001485500000000, 0.0000556700000000 ] - [ -0.0005210500000000, 0.0013012400000000, -0.0010162700000000 ] - [ -0.0000276000000000, 0.0006137500000000, 0.0001601000000000 ] - [ 0.0000720900000000, 0.0002829800000000, -0.0002376400000000 ] - [ 0.0002258900000000, 0.0002066500000000, 0.0010788700000000 ] - [ 0.0085587700000000, 0.0143769600000000, -0.0110808600000000 ] - [ 0.0000460100000000, -0.0002620200000000, 0.0001728800000000 ] - [ 0.0003165400000000, 0.0009569000000000, 0.0006269800000000 ] - [ -0.0002757400000000, 0.0013343200000000, -0.0007826500000000 ] - [ -0.0001081200000000, -0.0012347800000000, -0.0001514000000000 ] - [ 0.0001214200000000, -0.0009499500000000, 0.0001928500000000 ] - [ 0.0000122300000000, 0.0002841300000000, -0.0001031600000000 ] - [ -0.0000428600000000, -0.0000563500000000, 0.0002087400000000 ] - [ 0.0002815400000000, -0.0001955500000000, -0.0001506500000000 ] - [ 0.0016158500000000, 0.0002459900000000, -0.0006738000000000 ] - [ 0.0012978200000000, 0.0006162400000000, -0.0002720100000000 ] - [ 0.0014049100000000, 0.0009154300000000, -0.0009199200000000 ] - [ -0.0014113500000000, -0.0000812700000000, 0.0014770400000000 ] - [ -0.0014014600000000, 0.0002599800000000, 0.0007469600000000 ] - [ -0.0014143900000000, -0.0000860300000000, 0.0010465700000000 ] - [ -0.0091484400000000, 0.0181891800000000, -0.0042759900000000 ] - [ 0.0016953100000000, -0.0003915700000000, -0.0007603900000000 ] - [ 0.0014602400000000, 0.0005843800000000, -0.0006307700000000 ] - [ 0.0014349400000000, -0.0010091200000000, -0.0008126500000000 ] - [ 0.0014954500000000, -0.0010498100000000, -0.0007352000000000 ] - [ -0.0013778900000000, 0.0003635500000000, 0.0004138200000000 ] - [ -0.0015637500000000, 0.0003129800000000, 0.0011203100000000 ] - [ -0.0014223000000000, -0.0009504500000000, 0.0008064500000000 ] - [ -0.0015296200000000, -0.0011011400000000, 0.0007467300000000 ] - [ -0.0000180600000000, 0.0004620200000000, 0.0000415100000000 ] - [ -0.0001099500000000, -0.0000468800000000, 0.0001718700000000 ] - [ 0.0043269000000000, -0.0414657900000000, 0.0183633800000000 ] - [ -0.0008397200000000, 0.0010582000000000, -0.0009553400000000 ] - [ 0.0013378100000000, 0.0014726300000000, -0.0008150800000000 ] - [ 0.0022198400000000, 0.0004350700000000, 0.0002094300000000 ] - [ -0.0000756200000000, -0.0001536300000000, 0.0001365000000000 ] - [ -0.0102468500000000, 0.0057021300000000, -0.0051126700000000 ] - [ -0.0010561100000000, -0.0012038000000000, -0.0012110600000000 ] - [ -0.0008845300000000, -0.0012018200000000, -0.0009039900000000 ] - [ 0.0020566900000000, -0.0007174700000000, -0.0000701600000000 ] - [ 0.0033067800000000, -0.0038274800000000, 0.0018556700000000 ] - [ 0.0015842200000000, 0.0000937000000000, -0.0029951400000000 ] - [ 0.0025192500000000, -0.0006013800000000, -0.0017772600000000 ] - [ 0.0043935200000000, -0.0025928800000000, -0.0018332600000000 ] - [ 0.0025128000000000, 0.0005097300000000, -0.0020943300000000 ] - [ -0.0020607000000000, -0.0006915100000000, -0.0004682600000000 ] - [ -0.0022992800000000, -0.0009866700000000, 0.0002601500000000 ] - [ -0.0032149400000000, 0.0000380900000000, 0.0005657500000000 ] - [ -0.0024244600000000, 0.0003277800000000, 0.0018991900000000 ] - [ -0.0026638100000000, -0.0006203500000000, 0.0017970700000000 ] - [ -0.0006454400000000, 0.0007573700000000, 0.0012249700000000 ] - [ 0.0000566100000000, 0.0015846100000000, 0.0001812800000000 ] - [ -0.0022490500000000, 0.0004967500000000, -0.0002316500000000 ] - [ 0.0000367600000000, -0.0005593900000000, -0.0000795700000000 ] - [ -0.0001464800000000, -0.0006899800000000, -0.0004425700000000 ] - [ 0.0002496600000000, 0.0004829700000000, -0.0003606700000000 ] - [ 0.0000510100000000, 0.0000144900000000, -0.0002256300000000 ] - [ 0.0009836000000000, -0.0002766200000000, 0.0002654900000000 ] - [ 0.0008777600000000, 0.0005765600000000, 0.0007564000000000 ] - [ 0.0007420800000000, -0.0010483800000000, 0.0007413900000000 ] - [ 0.0014684400000000, -0.0013810300000000, 0.0012071700000000 ] - [ -0.0002769400000000, -0.0000505100000000, 0.0005267000000000 ] - [ 0.0000004900000000, 0.0000267600000000, -0.0001996200000000 ] - [ -0.0007327700000000, 0.0014379700000000, -0.0008824100000000 ] - [ -0.0008282700000000, 0.0013539600000000, -0.0009404700000000 ] - [ 0.0020577700000000, 0.0006100200000000, 0.0005409200000000 ] - [ 0.0021681500000000, 0.0006315600000000, -0.0000408800000000 ] - [ -0.0001494300000000, 0.0004539800000000, 0.0000883700000000 ] - [ -0.0001678100000000, 0.0005645400000000, 0.0001665200000000 ] - [ -0.0008124900000000, -0.0010261000000000, -0.0006205500000000 ] - [ -0.0007354800000000, -0.0010263700000000, -0.0009774800000000 ] - [ 0.0022219300000000, -0.0002991200000000, 0.0002163300000000 ] - [ 0.0022624300000000, -0.0001658800000000, 0.0002654200000000 ] - [ 0.0025450900000000, -0.0005278300000000, -0.0018042900000000 ] - [ 0.0027230400000000, -0.0004837000000000, -0.0022276500000000 ] - [ 0.0026788200000000, 0.0009094600000000, -0.0019622400000000 ] - [ 0.0026288500000000, 0.0007881600000000, -0.0019970600000000 ] - [ -0.0022270900000000, -0.0002669400000000, -0.0002494300000000 ] - [ -0.0022475100000000, -0.0002282400000000, -0.0002523100000000 ] - [ -0.0026298500000000, 0.0008449500000000, 0.0020056300000000 ] - [ -0.0026527900000000, 0.0009044000000000, 0.0019169200000000 ] - [ -0.0025820300000000, -0.0006305000000000, 0.0019139800000000 ] - [ -0.0024365300000000, -0.0001741300000000, 0.0017358800000000 ] - [ -0.0021757000000000, 0.0009614800000000, 0.0002293900000000 ] - [ -0.0021854100000000, 0.0004877600000000, -0.0003660400000000 ] - [ 0.0001829800000000, 0.0005315000000000, -0.0001580400000000 ] - [ 0.0001412400000000, 0.0005123800000000, -0.0001143400000000 ] - [ 0.0012419600000000, 0.0019313600000000, 0.0003486300000000 ] - [ 0.0000682600000000, -0.0001338100000000, -0.0003527200000000 ] - [ 0.0008036800000000, 0.0014241900000000, 0.0009537000000000 ] - [ 0.0007964100000000, 0.0013581200000000, 0.0008776100000000 ] - [ 0.0007644400000000, -0.0011672400000000, 0.0008027200000000 ] - [ 0.0010165300000000, -0.0007993600000000, 0.0008315500000000 ]- atom: 51 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000450000000000, -0.0007085800000000, 0.0000060800000000 ] - [ 0.0008397300000000, -0.0007918200000000, -0.0003250300000000 ] - [ 0.0000001100000000, -0.0004051000000000, 0.0000959600000000 ] - [ 0.0000219300000000, -0.0001935800000000, -0.0001331700000000 ] - [ -0.0001158200000000, 0.0003163300000000, 0.0001770500000000 ] - [ -0.0000275100000000, 0.0000974000000000, -0.0000020400000000 ] - [ 0.0000786700000000, 0.0000594800000000, -0.0002289100000000 ] - [ 0.0009771900000000, -0.0037406100000000, -0.0032557500000000 ] - [ 0.0000252800000000, 0.0008017100000000, 0.0000201100000000 ] - [ 0.0000145800000000, 0.0006138900000000, -0.0000336400000000 ] - [ 0.0000746900000000, 0.0002754000000000, -0.0002040500000000 ] - [ 0.0000041000000000, 0.0001397700000000, -0.0000199500000000 ] - [ -0.0000407100000000, -0.0002806400000000, -0.0001307800000000 ] - [ 0.0000636600000000, -0.0002668900000000, 0.0001739300000000 ] - [ -0.0000439700000000, 0.0000773900000000, 0.0000690500000000 ] - [ 0.0000281900000000, -0.0000585400000000, -0.0000502400000000 ] - [ -0.0008100300000000, -0.0003175100000000, 0.0004504900000000 ] - [ 0.0000024200000000, -0.0001458100000000, -0.0001762000000000 ] - [ -0.0000043100000000, 0.0002372000000000, 0.0000450600000000 ] - [ -0.0000302100000000, 0.0004491600000000, -0.0000558300000000 ] - [ 0.0004891300000000, -0.0002504000000000, 0.0010548400000000 ] - [ 0.0000275400000000, 0.0003762300000000, -0.0001608400000000 ] - [ -0.0000725000000000, -0.0002851800000000, 0.0002399300000000 ] - [ -0.0002267500000000, -0.0002037700000000, -0.0010789400000000 ] - [ -0.0088293700000000, -0.0158833300000000, 0.0115428900000000 ] - [ -0.0000477600000000, -0.0009339600000000, -0.0001764800000000 ] - [ -0.0003225400000000, 0.0002481700000000, -0.0006343000000000 ] - [ 0.0002638400000000, -0.0001554100000000, 0.0007880200000000 ] - [ 0.0001109500000000, 0.0000416200000000, 0.0001526500000000 ] - [ -0.0001218500000000, -0.0002453000000000, -0.0001932000000000 ] - [ -0.0000123400000000, 0.0009102300000000, 0.0001030800000000 ] - [ 0.0000419300000000, 0.0012523300000000, -0.0002109400000000 ] - [ 0.0026317500000000, 0.0013071100000000, -0.0014022200000000 ] - [ 0.0012894600000000, 0.0008720200000000, -0.0008751300000000 ] - [ 0.0016371900000000, -0.0017503900000000, -0.0012791500000000 ] - [ 0.0015041200000000, -0.0020289800000000, -0.0006183500000000 ] - [ -0.0014932600000000, 0.0012013700000000, 0.0000998800000000 ] - [ -0.0015082000000000, 0.0008580200000000, 0.0007974900000000 ] - [ -0.0014925300000000, -0.0010313800000000, 0.0004967200000000 ] - [ 0.0064172300000000, -0.0194285600000000, 0.0059066800000000 ] - [ 0.0012041800000000, 0.0015195900000000, -0.0007881800000000 ] - [ 0.0014459800000000, 0.0005301000000000, -0.0009160400000000 ] - [ 0.0014723900000000, -0.0001038300000000, -0.0007332300000000 ] - [ 0.0014110300000000, -0.0000661000000000, -0.0008121000000000 ] - [ -0.0015272700000000, 0.0007519900000000, 0.0011329600000000 ] - [ -0.0013427300000000, 0.0008033700000000, 0.0004263900000000 ] - [ -0.0014839100000000, -0.0001622000000000, 0.0007404600000000 ] - [ -0.0013759700000000, -0.0000099900000000, 0.0007997200000000 ] - [ -0.0001963600000000, -0.0007662000000000, 0.0002827800000000 ] - [ -0.0001038000000000, -0.0002565300000000, 0.0001599900000000 ] - [ -0.0058455500000000, 0.0441381300000000, -0.0205666700000000 ] - [ -0.0007760500000000, 0.0013154200000000, -0.0007731300000000 ] - [ 0.0030364000000000, -0.0005511200000000, 0.0011780900000000 ] - [ 0.0021543000000000, 0.0004821500000000, 0.0001760300000000 ] - [ -0.0001393400000000, 0.0004594800000000, 0.0001951300000000 ] - [ 0.0099254100000000, -0.0053194400000000, 0.0053870400000000 ] - [ -0.0005592200000000, -0.0011724000000000, -0.0005209900000000 ] - [ -0.0007297900000000, -0.0011700900000000, -0.0008238900000000 ] - [ 0.0023197600000000, -0.0001983500000000, 0.0004568400000000 ] - [ 0.0010955300000000, 0.0029278400000000, -0.0014464700000000 ] - [ 0.0036047800000000, -0.0014034400000000, -0.0009058400000000 ] - [ 0.0026620400000000, -0.0006980000000000, -0.0021219300000000 ] - [ 0.0008233300000000, 0.0039094800000000, -0.0020634800000000 ] - [ 0.0026679000000000, 0.0007897900000000, -0.0018025800000000 ] - [ -0.0023204300000000, -0.0002270500000000, 0.0000940700000000 ] - [ -0.0020683900000000, 0.0000696300000000, -0.0006483200000000 ] - [ -0.0019737300000000, 0.0012726700000000, 0.0033737000000000 ] - [ -0.0027460900000000, 0.0009709800000000, 0.0019992300000000 ] - [ -0.0025154600000000, -0.0006799500000000, 0.0021040600000000 ] - [ -0.0045564200000000, -0.0020708600000000, 0.0026871300000000 ] - [ -0.0044429900000000, -0.0006765800000000, -0.0005708100000000 ] - [ -0.0021245900000000, 0.0004209900000000, -0.0001504900000000 ] - [ 0.0001774200000000, 0.0008679700000000, -0.0002503600000000 ] - [ 0.0003615500000000, 0.0009940100000000, 0.0001115800000000 ] - [ -0.0000362700000000, -0.0007924800000000, 0.0000325300000000 ] - [ 0.0001643800000000, -0.0003193300000000, -0.0001047200000000 ] - [ 0.0006297200000000, 0.0026589800000000, 0.0014579600000000 ] - [ 0.0007389200000000, 0.0017974700000000, 0.0009738700000000 ] - [ 0.0008740200000000, -0.0013274100000000, 0.0009909600000000 ] - [ 0.0001413300000000, -0.0009872300000000, 0.0005192200000000 ] - [ 0.0000607600000000, -0.0002535600000000, -0.0001961800000000 ] - [ -0.0002156400000000, -0.0003312600000000, 0.0005305600000000 ] - [ -0.0008840800000000, 0.0009358100000000, -0.0008479300000000 ] - [ -0.0007874400000000, 0.0010200100000000, -0.0007894900000000 ] - [ 0.0023156800000000, 0.0003082000000000, -0.0001573500000000 ] - [ 0.0022057200000000, 0.0002859700000000, 0.0004261100000000 ] - [ -0.0000654300000000, -0.0001489700000000, 0.0002425600000000 ] - [ -0.0000470900000000, -0.0002598000000000, 0.0001644200000000 ] - [ -0.0008048600000000, -0.0013465400000000, -0.0011093800000000 ] - [ -0.0008802700000000, -0.0013469900000000, -0.0007525600000000 ] - [ 0.0021525500000000, -0.0006185700000000, 0.0001667900000000 ] - [ 0.0021117500000000, -0.0007523200000000, 0.0001191700000000 ] - [ 0.0026339200000000, -0.0007711500000000, -0.0020958500000000 ] - [ 0.0024569300000000, -0.0008158700000000, -0.0016711500000000 ] - [ 0.0025008700000000, 0.0003894400000000, -0.0019365000000000 ] - [ 0.0025504400000000, 0.0005108700000000, -0.0019011800000000 ] - [ -0.0021471800000000, -0.0006509000000000, -0.0001345100000000 ] - [ -0.0021263700000000, -0.0006892100000000, -0.0001314500000000 ] - [ -0.0025501800000000, 0.0004539200000000, 0.0018937000000000 ] - [ -0.0025269900000000, 0.0003950200000000, 0.0019833500000000 ] - [ -0.0025981300000000, -0.0006685800000000, 0.0019855900000000 ] - [ -0.0027458000000000, -0.0011291600000000, 0.0021648100000000 ] - [ -0.0021985200000000, -0.0000475700000000, -0.0006152000000000 ] - [ -0.0021887100000000, 0.0004305800000000, -0.0000173200000000 ] - [ 0.0000315600000000, -0.0002279500000000, -0.0001726300000000 ] - [ 0.0000736200000000, -0.0002078600000000, -0.0002160200000000 ] - [ -0.0009911800000000, -0.0022266200000000, -0.0006654000000000 ] - [ 0.0001467700000000, -0.0001705300000000, 0.0000220400000000 ] - [ 0.0008105400000000, 0.0009490600000000, 0.0007756200000000 ] - [ 0.0008196500000000, 0.0010163400000000, 0.0008531500000000 ] - [ 0.0008518100000000, -0.0012060300000000, 0.0009276300000000 ] - [ 0.0006003500000000, -0.0015763100000000, 0.0008993400000000 ]- atom: 51 displacement: [ -0.0046190628057850, 0.0000000000000000, 0.0088692873894250 ] forces: - [ 0.0001321500000000, -0.0007155900000000, -0.0002378400000000 ] - [ 0.0003031000000000, 0.0000647000000000, 0.0001294000000000 ] - [ 0.0003385600000000, -0.0001447400000000, -0.0000709300000000 ] - [ 0.0000710300000000, -0.0003704800000000, -0.0006675700000000 ] - [ -0.0000191100000000, 0.0001173800000000, 0.0001684900000000 ] - [ -0.0000052500000000, -0.0000170400000000, -0.0000988900000000 ] - [ 0.0001949300000000, 0.0002932500000000, -0.0004512300000000 ] - [ -0.0006504100000000, 0.0028452900000000, 0.0038676100000000 ] - [ -0.0000081100000000, 0.0006689900000000, 0.0000525100000000 ] - [ 0.0000279700000000, 0.0004652300000000, -0.0000704200000000 ] - [ 0.0000370700000000, 0.0002203600000000, -0.0000941300000000 ] - [ -0.0000149900000000, -0.0000661000000000, 0.0000140200000000 ] - [ -0.0000426000000000, -0.0003981600000000, -0.0001440300000000 ] - [ 0.0000102500000000, -0.0004674000000000, 0.0001770800000000 ] - [ -0.0000406400000000, -0.0001212800000000, 0.0000526400000000 ] - [ 0.0000296700000000, -0.0001128600000000, -0.0000474400000000 ] - [ 0.0000182800000000, -0.0002446100000000, 0.0003344100000000 ] - [ -0.0000481000000000, -0.0000568600000000, -0.0002388600000000 ] - [ 0.0000153000000000, 0.0001648700000000, -0.0000263700000000 ] - [ -0.0000099400000000, 0.0002222700000000, 0.0000278000000000 ] - [ -0.0007890900000000, 0.0006258500000000, 0.0009427500000000 ] - [ 0.0000313100000000, 0.0005844800000000, -0.0002163200000000 ] - [ -0.0000467300000000, -0.0001007500000000, 0.0000843100000000 ] - [ -0.0000927000000000, 0.0003576900000000, -0.0002819900000000 ] - [ -0.0120572700000000, -0.0154989000000000, 0.0154764500000000 ] - [ -0.0000298100000000, -0.0010318300000000, -0.0008085500000000 ] - [ -0.0003364800000000, 0.0002754600000000, -0.0004208900000000 ] - [ -0.0014104000000000, -0.0004886000000000, 0.0030895700000000 ] - [ 0.0001302100000000, -0.0004645100000000, 0.0001275300000000 ] - [ -0.0000885600000000, -0.0004805300000000, -0.0001146700000000 ] - [ -0.0000168400000000, 0.0006022300000000, -0.0001314800000000 ] - [ 0.0000014300000000, 0.0008419600000000, 0.0000682300000000 ] - [ 0.0014083500000000, 0.0016164600000000, 0.0010180700000000 ] - [ 0.0012134000000000, 0.0003823300000000, -0.0013559900000000 ] - [ -0.0013093500000000, -0.0004650800000000, -0.0021744100000000 ] - [ 0.0019380000000000, -0.0007711500000000, 0.0004050500000000 ] - [ -0.0022036900000000, 0.0011828000000000, 0.0009162300000000 ] - [ -0.0015905100000000, 0.0004453600000000, 0.0003783100000000 ] - [ -0.0015256800000000, -0.0006552500000000, 0.0003070300000000 ] - [ -0.0134604900000000, -0.0007501600000000, 0.0129635300000000 ] - [ 0.0012981500000000, 0.0009712000000000, -0.0006879600000000 ] - [ 0.0014373800000000, 0.0006197700000000, -0.0009048300000000 ] - [ 0.0014635300000000, -0.0003924100000000, -0.0007779200000000 ] - [ 0.0014405000000000, -0.0005177300000000, -0.0007546000000000 ] - [ -0.0014537800000000, 0.0001453800000000, 0.0009001600000000 ] - [ -0.0015248800000000, 0.0010373700000000, 0.0007026200000000 ] - [ -0.0014955200000000, -0.0004352300000000, 0.0006792600000000 ] - [ -0.0014162800000000, -0.0004150000000000, 0.0008643800000000 ] - [ -0.0000621700000000, -0.0004720400000000, 0.0001335600000000 ] - [ -0.0000315300000000, 0.0000243300000000, 0.0002659200000000 ] - [ 0.0237676800000000, 0.0165162300000000, -0.0347085700000000 ] - [ -0.0008176700000000, 0.0011182100000000, -0.0005382900000000 ] - [ 0.0035695200000000, -0.0005462000000000, -0.0002250900000000 ] - [ 0.0021309200000000, 0.0005255400000000, 0.0003743100000000 ] - [ -0.0000926700000000, 0.0001708200000000, 0.0003100600000000 ] - [ 0.0027240800000000, -0.0006598100000000, -0.0022831300000000 ] - [ -0.0006463700000000, -0.0011835600000000, -0.0008137600000000 ] - [ -0.0005622000000000, -0.0009927200000000, -0.0007706800000000 ] - [ 0.0021415700000000, -0.0003117700000000, 0.0005962100000000 ] - [ 0.0099246800000000, 0.0014971000000000, 0.0034535400000000 ] - [ 0.0039188500000000, -0.0013595100000000, -0.0007132500000000 ] - [ 0.0024737500000000, -0.0004608500000000, -0.0018610000000000 ] - [ -0.0049181400000000, -0.0014017300000000, -0.0048875400000000 ] - [ 0.0026591800000000, 0.0006291800000000, -0.0016391300000000 ] - [ -0.0016570900000000, -0.0006303900000000, 0.0001741500000000 ] - [ -0.0030574900000000, 0.0000448500000000, -0.0012911800000000 ] - [ -0.0006312200000000, 0.0006647800000000, 0.0019721700000000 ] - [ -0.0018710700000000, 0.0007291500000000, 0.0019639700000000 ] - [ -0.0025601200000000, -0.0006393000000000, 0.0022771500000000 ] - [ -0.0025219700000000, -0.0012004800000000, 0.0003930600000000 ] - [ -0.0047635100000000, -0.0010613500000000, -0.0009134800000000 ] - [ -0.0021508800000000, 0.0007480100000000, 0.0003440600000000 ] - [ 0.0005788500000000, 0.0005508000000000, 0.0001288700000000 ] - [ -0.0000572700000000, 0.0001349300000000, -0.0002140000000000 ] - [ 0.0001687700000000, -0.0002831500000000, -0.0004785600000000 ] - [ 0.0001538100000000, -0.0001194500000000, -0.0000268800000000 ] - [ 0.0003709900000000, 0.0017958600000000, 0.0038512600000000 ] - [ 0.0002305300000000, 0.0013124300000000, 0.0011812000000000 ] - [ 0.0009898400000000, -0.0012638400000000, 0.0011686600000000 ] - [ 0.0007095200000000, -0.0011854300000000, -0.0000592200000000 ] - [ -0.0001304500000000, 0.0001179400000000, 0.0000842300000000 ] - [ -0.0000942700000000, -0.0004750200000000, 0.0003389500000000 ] - [ -0.0008603900000000, 0.0011340300000000, -0.0009113400000000 ] - [ -0.0007680900000000, 0.0011267100000000, -0.0007904400000000 ] - [ 0.0021930500000000, 0.0005481800000000, -0.0000112100000000 ] - [ 0.0022195600000000, 0.0002854200000000, 0.0003512100000000 ] - [ -0.0000923900000000, 0.0000550100000000, 0.0002416200000000 ] - [ -0.0000919200000000, 0.0000549900000000, 0.0001103800000000 ] - [ -0.0008514800000000, -0.0010511500000000, -0.0008336400000000 ] - [ -0.0008114800000000, -0.0014027300000000, -0.0008134100000000 ] - [ 0.0021830700000000, -0.0004867100000000, 0.0002587900000000 ] - [ 0.0021652300000000, -0.0005613600000000, 0.0001075300000000 ] - [ 0.0025248600000000, -0.0005370400000000, -0.0019241000000000 ] - [ 0.0026480600000000, -0.0007614000000000, -0.0019560400000000 ] - [ 0.0025638500000000, 0.0005700400000000, -0.0019996800000000 ] - [ 0.0025867100000000, 0.0006184800000000, -0.0018786700000000 ] - [ -0.0021846400000000, -0.0005102000000000, -0.0001118700000000 ] - [ -0.0021606800000000, -0.0005022700000000, -0.0002445300000000 ] - [ -0.0025856600000000, 0.0006007200000000, 0.0019310100000000 ] - [ -0.0025690000000000, 0.0006082900000000, 0.0019557900000000 ] - [ -0.0025992900000000, -0.0006672800000000, 0.0020441400000000 ] - [ -0.0026433400000000, -0.0007959700000000, 0.0019202000000000 ] - [ -0.0021627600000000, 0.0002244100000000, -0.0004413700000000 ] - [ -0.0021899900000000, 0.0004521800000000, -0.0000814600000000 ] - [ 0.0000743400000000, 0.0000054500000000, -0.0001477800000000 ] - [ 0.0001083300000000, 0.0001265100000000, -0.0002022000000000 ] - [ 0.0001986200000000, -0.0005686900000000, -0.0004853800000000 ] - [ 0.0001138300000000, -0.0002094300000000, -0.0000381400000000 ] - [ 0.0007967600000000, 0.0011035000000000, 0.0008427800000000 ] - [ 0.0008086700000000, 0.0011678900000000, 0.0008566800000000 ] - [ 0.0008286600000000, -0.0012196200000000, 0.0009545500000000 ] - [ 0.0008176900000000, -0.0013099000000000, 0.0007389500000000 ]- atom: 51 displacement: [ 0.0046190628057850, 0.0000000000000000, -0.0088692873894250 ] forces: - [ -0.0001319200000000, -0.0002753200000000, 0.0002372200000000 ] - [ -0.0002959200000000, -0.0010261900000000, -0.0001482400000000 ] - [ -0.0003454000000000, -0.0001571000000000, 0.0000699800000000 ] - [ -0.0000706500000000, 0.0000666000000000, 0.0006654600000000 ] - [ 0.0000206400000000, -0.0001162900000000, -0.0001669200000000 ] - [ 0.0000051900000000, 0.0000167700000000, 0.0000986500000000 ] - [ -0.0001933800000000, 0.0000094000000000, 0.0004493100000000 ] - [ 0.0006954100000000, -0.0026870300000000, -0.0039826200000000 ] - [ 0.0000066200000000, 0.0003212300000000, -0.0000519000000000 ] - [ -0.0000277600000000, 0.0005243500000000, 0.0000704400000000 ] - [ -0.0000359500000000, -0.0002198600000000, 0.0000944400000000 ] - [ 0.0000146800000000, 0.0000661400000000, -0.0000134100000000 ] - [ 0.0000420300000000, -0.0005916700000000, 0.0001430200000000 ] - [ -0.0000105900000000, -0.0005232800000000, -0.0001768700000000 ] - [ 0.0000410900000000, -0.0001807000000000, -0.0000522700000000 ] - [ -0.0000297400000000, -0.0001888700000000, 0.0000477900000000 ] - [ -0.0000244600000000, 0.0002460000000000, -0.0003313800000000 ] - [ 0.0000482100000000, 0.0000572900000000, 0.0002388400000000 ] - [ -0.0000153500000000, 0.0001372800000000, 0.0000258700000000 ] - [ 0.0000092200000000, 0.0000806200000000, -0.0000273400000000 ] - [ 0.0007786300000000, 0.0004014600000000, -0.0009220800000000 ] - [ -0.0000315200000000, 0.0004060000000000, 0.0002162900000000 ] - [ 0.0000465800000000, 0.0001020000000000, -0.0000859300000000 ] - [ 0.0000916600000000, -0.0003563100000000, 0.0002773600000000 ] - [ 0.0117688400000000, 0.0136401200000000, -0.0150370400000000 ] - [ 0.0000267800000000, -0.0001635300000000, 0.0008094300000000 ] - [ 0.0003361800000000, 0.0009044900000000, 0.0004293200000000 ] - [ 0.0014033800000000, 0.0016749800000000, -0.0030922900000000 ] - [ -0.0001326600000000, -0.0007311100000000, -0.0001278500000000 ] - [ 0.0000886700000000, -0.0007135300000000, 0.0001142700000000 ] - [ 0.0000166600000000, 0.0005937500000000, 0.0001313800000000 ] - [ -0.0000001800000000, 0.0003528400000000, -0.0000664600000000 ] - [ 0.0014932300000000, -0.0004913800000000, -0.0025502200000000 ] - [ 0.0016916800000000, 0.0007343400000000, -0.0001913600000000 ] - [ 0.0041752400000000, -0.0006483300000000, 0.0006331900000000 ] - [ 0.0009578000000000, -0.0003433700000000, -0.0019607500000000 ] - [ -0.0007110900000000, -0.0000585000000000, 0.0006165400000000 ] - [ -0.0013181900000000, 0.0006742500000000, 0.0011699000000000 ] - [ -0.0013813600000000, -0.0004642400000000, 0.0012445600000000 ] - [ 0.0109124500000000, -0.0004058500000000, -0.0113057000000000 ] - [ 0.0016152300000000, 0.0001389300000000, -0.0008570400000000 ] - [ 0.0014660200000000, 0.0004906700000000, -0.0006439700000000 ] - [ 0.0014419300000000, -0.0007295800000000, -0.0007718000000000 ] - [ 0.0014646200000000, -0.0005970100000000, -0.0007933900000000 ] - [ -0.0014533800000000, 0.0009771800000000, 0.0006495900000000 ] - [ -0.0013797800000000, 0.0000823300000000, 0.0008458500000000 ] - [ -0.0014091900000000, -0.0006781500000000, 0.0008685200000000 ] - [ -0.0014904000000000, -0.0007001400000000, 0.0006842900000000 ] - [ -0.0001523400000000, 0.0001627100000000, 0.0002020800000000 ] - [ -0.0001821800000000, -0.0003263000000000, 0.0000657800000000 ] - [ -0.0253655300000000, -0.0133113900000000, 0.0325150400000000 ] - [ -0.0008017600000000, 0.0012538100000000, -0.0011907000000000 ] - [ 0.0008084200000000, 0.0014499700000000, 0.0006248300000000 ] - [ 0.0022400500000000, 0.0003926600000000, 0.0000149500000000 ] - [ -0.0001217100000000, 0.0001329700000000, 0.0000214900000000 ] - [ -0.0029168500000000, 0.0009371200000000, 0.0026425600000000 ] - [ -0.0009704800000000, -0.0011858500000000, -0.0009117500000000 ] - [ -0.0010549800000000, -0.0013785600000000, -0.0009562200000000 ] - [ 0.0022247700000000, -0.0006073500000000, -0.0002104600000000 ] - [ -0.0055982600000000, -0.0024317900000000, -0.0030723400000000 ] - [ 0.0012718700000000, 0.0000614300000000, -0.0031740700000000 ] - [ 0.0027110300000000, -0.0008388100000000, -0.0020417100000000 ] - [ 0.0100659100000000, 0.0026790600000000, 0.0009718100000000 ] - [ 0.0025239200000000, 0.0006700100000000, -0.0022627600000000 ] - [ -0.0027064800000000, -0.0002877700000000, -0.0005637600000000 ] - [ -0.0013178100000000, -0.0009613100000000, 0.0009136000000000 ] - [ -0.0045577700000000, 0.0006505800000000, 0.0018783300000000 ] - [ -0.0033054000000000, 0.0005702000000000, 0.0019421600000000 ] - [ -0.0026239500000000, -0.0006595100000000, 0.0016244200000000 ] - [ -0.0026519400000000, -0.0000892600000000, 0.0034947500000000 ] - [ 0.0003775200000000, 0.0019766800000000, 0.0005230900000000 ] - [ -0.0022190500000000, 0.0001698900000000, -0.0007321100000000 ] - [ -0.0003601900000000, -0.0002474800000000, -0.0004599400000000 ] - [ 0.0002754200000000, 0.0001688000000000, -0.0001158300000000 ] - [ 0.0000464600000000, -0.0000175400000000, 0.0001441100000000 ] - [ 0.0000607100000000, -0.0001837800000000, -0.0003042900000000 ] - [ 0.0012389300000000, 0.0005779300000000, -0.0020818300000000 ] - [ 0.0013946900000000, 0.0010587700000000, 0.0005429000000000 ] - [ 0.0006309700000000, -0.0011068200000000, 0.0005585500000000 ] - [ 0.0009126300000000, -0.0011860500000000, 0.0017852100000000 ] - [ -0.0000832900000000, -0.0004223200000000, 0.0002461900000000 ] - [ -0.0001216000000000, 0.0001709800000000, -0.0000082100000000 ] - [ -0.0007583400000000, 0.0012381900000000, -0.0008169900000000 ] - [ -0.0008519400000000, 0.0012449500000000, -0.0009377100000000 ] - [ 0.0021781100000000, 0.0003693000000000, 0.0003992800000000 ] - [ 0.0021509000000000, 0.0006325900000000, 0.0000375500000000 ] - [ -0.0001221500000000, 0.0002469700000000, 0.0000904800000000 ] - [ -0.0001221200000000, 0.0002476000000000, 0.0002209100000000 ] - [ -0.0007676900000000, -0.0013213500000000, -0.0008943500000000 ] - [ -0.0008078300000000, -0.0009690900000000, -0.0009157100000000 ] - [ 0.0021873100000000, -0.0004314500000000, 0.0001306600000000 ] - [ 0.0022055800000000, -0.0003563200000000, 0.0002800100000000 ] - [ 0.0026592600000000, -0.0007627800000000, -0.0019777200000000 ] - [ 0.0025342700000000, -0.0005386400000000, -0.0019457000000000 ] - [ 0.0026198600000000, 0.0007294300000000, -0.0019018900000000 ] - [ 0.0025971600000000, 0.0006806300000000, -0.0020229500000000 ] - [ -0.0021855200000000, -0.0004083900000000, -0.0002757800000000 ] - [ -0.0022100800000000, -0.0004159000000000, -0.0001438000000000 ] - [ -0.0025971700000000, 0.0006984400000000, 0.0019716400000000 ] - [ -0.0026145300000000, 0.0006908900000000, 0.0019462400000000 ] - [ -0.0025848900000000, -0.0006327500000000, 0.0018582100000000 ] - [ -0.0025389300000000, -0.0005003900000000, 0.0019795500000000 ] - [ -0.0022083000000000, 0.0006979000000000, 0.0000561000000000 ] - [ -0.0021806500000000, 0.0004652400000000, -0.0003062900000000 ] - [ 0.0001403400000000, 0.0002976400000000, -0.0001827800000000 ] - [ 0.0001060000000000, 0.0001772900000000, -0.0001287900000000 ] - [ 0.0000053500000000, 0.0002632700000000, 0.0001506900000000 ] - [ 0.0001009300000000, -0.0000949300000000, -0.0002921200000000 ] - [ 0.0008229900000000, 0.0012680400000000, 0.0008860800000000 ] - [ 0.0008100400000000, 0.0012039800000000, 0.0008712500000000 ] - [ 0.0007911000000000, -0.0011530200000000, 0.0007745000000000 ] - [ 0.0007993900000000, -0.0010607500000000, 0.0009888500000000 ]- atom: 53 displacement: [ 0.0099999564476836, 0.0000000000000000, -0.0000295134618720 ] forces: - [ -0.0001097300000000, -0.0003214900000000, 0.0001395600000000 ] - [ 0.0000581800000000, -0.0004186500000000, -0.0000602500000000 ] - [ 0.0020274500000000, 0.0005380200000000, 0.0011280000000000 ] - [ 0.0000301200000000, -0.0002026800000000, -0.0000040300000000 ] - [ 0.0005872900000000, -0.0000148600000000, -0.0001098100000000 ] - [ -0.0000675000000000, 0.0000163300000000, -0.0000507200000000 ] - [ -0.0004249000000000, 0.0001009100000000, 0.0002221300000000 ] - [ -0.0002784100000000, -0.0002799000000000, 0.0005583300000000 ] - [ -0.0006294900000000, 0.0013882600000000, -0.0001120300000000 ] - [ 0.0000252800000000, 0.0004826400000000, -0.0000270900000000 ] - [ 0.0000234200000000, -0.0003088900000000, 0.0000719100000000 ] - [ 0.0000071000000000, 0.0000053200000000, 0.0000535800000000 ] - [ 0.0001915500000000, -0.0001628800000000, -0.0002138800000000 ] - [ -0.0001148600000000, -0.0005056400000000, 0.0000163100000000 ] - [ 0.0000057200000000, -0.0001028400000000, 0.0000100300000000 ] - [ 0.0000006200000000, -0.0001292600000000, 0.0000051800000000 ] - [ -0.0000803300000000, 0.0000495500000000, 0.0000063100000000 ] - [ 0.0000490400000000, 0.0000477100000000, 0.0000717800000000 ] - [ 0.0000046400000000, 0.0001913800000000, 0.0000036000000000 ] - [ -0.0000202300000000, 0.0001840400000000, 0.0000003800000000 ] - [ 0.0000444100000000, 0.0006662200000000, -0.0000633400000000 ] - [ -0.0000089300000000, 0.0005017500000000, -0.0000099500000000 ] - [ 0.0000807200000000, 0.0000099400000000, -0.0000070700000000 ] - [ -0.0000242200000000, 0.0000384400000000, -0.0000498400000000 ] - [ 0.0201215700000000, -0.0094313900000000, -0.0069642500000000 ] - [ -0.0001494100000000, -0.0008448500000000, -0.0002168300000000 ] - [ 0.0024798000000000, -0.0010797700000000, -0.0009639700000000 ] - [ -0.0008894200000000, 0.0004714400000000, -0.0002320800000000 ] - [ 0.0000142700000000, -0.0004357000000000, -0.0000306600000000 ] - [ 0.0000030500000000, -0.0005443100000000, -0.0000160600000000 ] - [ -0.0000281500000000, 0.0007337200000000, -0.0000045500000000 ] - [ 0.0000885300000000, 0.0007143800000000, -0.0000103000000000 ] - [ -0.0007150000000000, -0.0001946400000000, -0.0019226400000000 ] - [ 0.0021960100000000, 0.0007479600000000, -0.0012301000000000 ] - [ 0.0034751700000000, -0.0001743400000000, -0.0002890500000000 ] - [ 0.0014325300000000, -0.0006125800000000, -0.0007472600000000 ] - [ 0.0134386000000000, 0.0009596500000000, -0.0045524600000000 ] - [ -0.0016849500000000, 0.0005087800000000, 0.0007301700000000 ] - [ -0.0015308400000000, -0.0006898500000000, 0.0004849500000000 ] - [ -0.0012651300000000, -0.0001690100000000, 0.0003039100000000 ] - [ 0.0014662000000000, 0.0006842700000000, -0.0007814300000000 ] - [ 0.0014419600000000, 0.0006362100000000, -0.0007823700000000 ] - [ 0.0016661900000000, -0.0001361200000000, -0.0007099800000000 ] - [ 0.0014382200000000, -0.0005890300000000, -0.0007802900000000 ] - [ -0.0014170900000000, 0.0007835100000000, 0.0007813400000000 ] - [ -0.0014294400000000, 0.0006157400000000, 0.0007803400000000 ] - [ -0.0014269100000000, -0.0005849200000000, 0.0006948400000000 ] - [ -0.0014532100000000, -0.0000333600000000, 0.0005967300000000 ] - [ -0.0035405800000000, -0.0003523200000000, 0.0003178700000000 ] - [ -0.0000366600000000, -0.0000630900000000, 0.0001807900000000 ] - [ -0.0014619400000000, 0.0003499300000000, 0.0003505100000000 ] - [ -0.0007018500000000, 0.0012209000000000, -0.0008706400000000 ] - [ -0.0361575900000000, 0.0132922300000000, 0.0060944600000000 ] - [ 0.0022841200000000, 0.0004075900000000, 0.0002606600000000 ] - [ -0.0001234500000000, 0.0002865000000000, 0.0002029600000000 ] - [ -0.0001258900000000, -0.0000121800000000, 0.0002171100000000 ] - [ -0.0013366000000000, -0.0022914900000000, 0.0076321700000000 ] - [ -0.0006302000000000, -0.0010580400000000, -0.0008203100000000 ] - [ 0.0021749100000000, -0.0002670300000000, 0.0004610400000000 ] - [ 0.0021741800000000, -0.0004720200000000, 0.0004229700000000 ] - [ 0.0010398600000000, 0.0000701700000000, -0.0073791400000000 ] - [ 0.0027101200000000, -0.0006264100000000, -0.0019464700000000 ] - [ 0.0032869100000000, 0.0002970800000000, -0.0008784400000000 ] - [ 0.0025346800000000, 0.0007358500000000, -0.0019000000000000 ] - [ -0.0027686900000000, -0.0004967200000000, -0.0004091000000000 ] - [ -0.0021013700000000, -0.0004651600000000, -0.0002672000000000 ] - [ -0.0042379800000000, -0.0001606100000000, 0.0013549500000000 ] - [ -0.0024709900000000, 0.0006224800000000, 0.0020030600000000 ] - [ -0.0025303800000000, -0.0004591400000000, 0.0029259200000000 ] - [ 0.0023975200000000, -0.0010583700000000, 0.0060803100000000 ] - [ -0.0005251700000000, 0.0012632600000000, -0.0001367100000000 ] - [ -0.0023602700000000, 0.0004429600000000, -0.0000963100000000 ] - [ -0.0003648200000000, 0.0000356700000000, -0.0001496200000000 ] - [ 0.0001311300000000, 0.0001903800000000, -0.0001559200000000 ] - [ 0.0003945700000000, 0.0001581400000000, 0.0000084200000000 ] - [ 0.0000078000000000, -0.0001380200000000, -0.0000854400000000 ] - [ 0.0004196700000000, -0.0010508700000000, -0.0022173300000000 ] - [ 0.0008104300000000, 0.0012511800000000, 0.0008999400000000 ] - [ 0.0002425400000000, -0.0010578800000000, 0.0011597700000000 ] - [ 0.0025734700000000, -0.0013061500000000, 0.0007974600000000 ] - [ -0.0001251500000000, -0.0003013500000000, 0.0001488800000000 ] - [ -0.0001294800000000, -0.0002063900000000, 0.0001665300000000 ] - [ -0.0007261000000000, 0.0010579900000000, -0.0008112200000000 ] - [ -0.0008370700000000, 0.0011705000000000, -0.0008415100000000 ] - [ 0.0021993400000000, 0.0003540600000000, 0.0002190400000000 ] - [ 0.0021856900000000, 0.0004345600000000, 0.0002079100000000 ] - [ -0.0001504600000000, 0.0001778500000000, 0.0002514700000000 ] - [ -0.0001061400000000, -0.0002373600000000, 0.0002430200000000 ] - [ -0.0008084700000000, -0.0012625100000000, -0.0008859900000000 ] - [ -0.0008321900000000, -0.0012222700000000, -0.0008792200000000 ] - [ 0.0021567600000000, -0.0004919000000000, 0.0002471600000000 ] - [ 0.0021556000000000, -0.0006663200000000, 0.0001043300000000 ] - [ 0.0026204000000000, -0.0007340200000000, -0.0019770600000000 ] - [ 0.0025821200000000, -0.0006750100000000, -0.0019424300000000 ] - [ 0.0025540600000000, 0.0005569600000000, -0.0019259000000000 ] - [ 0.0025948200000000, 0.0006474900000000, -0.0019361500000000 ] - [ -0.0021909800000000, -0.0005973500000000, -0.0001412000000000 ] - [ -0.0021920100000000, -0.0004473400000000, -0.0001963800000000 ] - [ -0.0025478400000000, 0.0004939400000000, 0.0019003000000000 ] - [ -0.0026147700000000, 0.0006549500000000, 0.0019610700000000 ] - [ -0.0025903100000000, -0.0006802100000000, 0.0019529500000000 ] - [ -0.0026201500000000, -0.0007103200000000, 0.0019754300000000 ] - [ -0.0022009600000000, 0.0003854400000000, -0.0001954600000000 ] - [ -0.0021883700000000, 0.0004251100000000, -0.0002070900000000 ] - [ 0.0000170200000000, -0.0001340600000000, -0.0001736000000000 ] - [ 0.0000961200000000, 0.0001715800000000, -0.0001576700000000 ] - [ 0.0001104400000000, -0.0002330000000000, -0.0001484100000000 ] - [ 0.0001214800000000, -0.0002194400000000, -0.0001747000000000 ] - [ 0.0006783300000000, 0.0011795400000000, 0.0008238800000000 ] - [ 0.0008151800000000, 0.0011861600000000, 0.0008616400000000 ] - [ 0.0008348500000000, -0.0012274800000000, 0.0008776900000000 ] - [ 0.0007812700000000, -0.0012478300000000, 0.0008779000000000 ]- atom: 53 displacement: [ -0.0099999564476836, 0.0000000000000000, 0.0000295134618720 ] forces: - [ 0.0001095800000000, -0.0006699300000000, -0.0001403100000000 ] - [ -0.0000595400000000, -0.0005733300000000, 0.0000613900000000 ] - [ -0.0018854100000000, -0.0007557200000000, -0.0010788700000000 ] - [ -0.0000298900000000, -0.0000969600000000, 0.0000052300000000 ] - [ -0.0005895600000000, 0.0000081400000000, 0.0001012500000000 ] - [ 0.0000673100000000, -0.0000156300000000, 0.0000518100000000 ] - [ 0.0004237400000000, 0.0002021300000000, -0.0002231600000000 ] - [ 0.0002783000000000, 0.0005733200000000, -0.0005302500000000 ] - [ 0.0006295900000000, -0.0003917400000000, 0.0001087000000000 ] - [ -0.0000252600000000, 0.0005079800000000, 0.0000278200000000 ] - [ -0.0000290200000000, 0.0003107400000000, -0.0000722400000000 ] - [ -0.0000069700000000, -0.0000042700000000, -0.0000534700000000 ] - [ -0.0001893400000000, -0.0008246900000000, 0.0002197200000000 ] - [ 0.0001144800000000, -0.0004837700000000, -0.0000169700000000 ] - [ -0.0000058000000000, -0.0001987800000000, -0.0000107600000000 ] - [ -0.0000007900000000, -0.0001714100000000, -0.0000046700000000 ] - [ 0.0000816200000000, -0.0000506100000000, -0.0000068300000000 ] - [ -0.0000485100000000, -0.0000478700000000, -0.0000714400000000 ] - [ -0.0000044300000000, 0.0001076400000000, -0.0000033700000000 ] - [ 0.0000203600000000, 0.0001157400000000, -0.0000003900000000 ] - [ -0.0000447800000000, 0.0003203200000000, 0.0000609900000000 ] - [ 0.0000087600000000, 0.0004873900000000, 0.0000103400000000 ] - [ -0.0000798500000000, -0.0000100100000000, 0.0000069100000000 ] - [ 0.0000246200000000, -0.0000392200000000, 0.0000515700000000 ] - [ -0.0208175500000000, 0.0087975700000000, 0.0072258800000000 ] - [ 0.0001492700000000, -0.0003478000000000, 0.0002197100000000 ] - [ -0.0024760800000000, 0.0022772300000000, 0.0009672400000000 ] - [ 0.0008893500000000, 0.0007327600000000, 0.0002297500000000 ] - [ -0.0000135900000000, -0.0007634000000000, 0.0000272900000000 ] - [ -0.0000026200000000, -0.0006523800000000, 0.0000176300000000 ] - [ 0.0000275600000000, 0.0004586500000000, 0.0000049400000000 ] - [ -0.0000887900000000, 0.0004791600000000, 0.0000098300000000 ] - [ 0.0036160500000000, 0.0013100000000000, 0.0004074900000000 ] - [ 0.0007100300000000, 0.0003692500000000, -0.0003121200000000 ] - [ -0.0006008500000000, -0.0009476800000000, -0.0012618100000000 ] - [ 0.0014695100000000, -0.0005012900000000, -0.0008029800000000 ] - [ -0.0162876200000000, 0.0003732400000000, 0.0057901200000000 ] - [ -0.0012219500000000, 0.0006119800000000, 0.0008212600000000 ] - [ -0.0013757300000000, -0.0004297200000000, 0.0010607400000000 ] - [ -0.0016262600000000, -0.0009445600000000, 0.0012577800000000 ] - [ 0.0014408600000000, 0.0004293500000000, -0.0007664200000000 ] - [ 0.0014626400000000, 0.0004672900000000, -0.0007629800000000 ] - [ 0.0012448000000000, -0.0009828800000000, -0.0008337000000000 ] - [ 0.0014652500000000, -0.0005157800000000, -0.0007668400000000 ] - [ -0.0014892500000000, 0.0003263000000000, 0.0007639000000000 ] - [ -0.0014766600000000, 0.0004918600000000, 0.0007687800000000 ] - [ -0.0014793400000000, -0.0005275600000000, 0.0008534500000000 ] - [ -0.0014523700000000, -0.0010838900000000, 0.0009473800000000 ] - [ 0.0033261000000000, 0.0000888200000000, -0.0000278600000000 ] - [ -0.0001783100000000, -0.0002434800000000, 0.0001494300000000 ] - [ -0.0001715000000000, 0.0020409400000000, -0.0020964700000000 ] - [ -0.0009141200000000, 0.0011535500000000, -0.0008598100000000 ] - [ 0.0410228600000000, -0.0133081000000000, -0.0057376800000000 ] - [ 0.0020912100000000, 0.0005096400000000, 0.0001233700000000 ] - [ -0.0000919800000000, 0.0000202200000000, 0.0001279000000000 ] - [ -0.0000948300000000, 0.0003243200000000, 0.0001101300000000 ] - [ -0.0002681200000000, -0.0000882300000000, -0.0092944000000000 ] - [ -0.0009850700000000, -0.0013175700000000, -0.0009110100000000 ] - [ 0.0021984300000000, -0.0006504200000000, -0.0000768000000000 ] - [ 0.0021975500000000, -0.0004474800000000, -0.0000417800000000 ] - [ 0.0041604000000000, -0.0013647200000000, 0.0035038000000000 ] - [ 0.0024713400000000, -0.0006744800000000, -0.0019554200000000 ] - [ 0.0018885900000000, 0.0009991800000000, -0.0030290500000000 ] - [ 0.0026462900000000, 0.0005637400000000, -0.0019998100000000 ] - [ -0.0016023000000000, -0.0004235600000000, 0.0000248300000000 ] - [ -0.0022707600000000, -0.0004535600000000, -0.0001130200000000 ] - [ -0.0009173300000000, 0.0014457200000000, 0.0025329700000000 ] - [ -0.0027099100000000, 0.0006770800000000, 0.0018966700000000 ] - [ -0.0026510500000000, -0.0008418500000000, 0.0009697400000000 ] - [ -0.0075934200000000, -0.0002185300000000, -0.0022461000000000 ] - [ -0.0038518900000000, -0.0003542400000000, -0.0002512200000000 ] - [ -0.0020143400000000, 0.0004724000000000, -0.0002920900000000 ] - [ 0.0005856300000000, 0.0002675900000000, -0.0001821300000000 ] - [ 0.0000839500000000, 0.0001146200000000, -0.0001741900000000 ] - [ -0.0001759600000000, -0.0004672800000000, -0.0003418800000000 ] - [ 0.0002069300000000, -0.0001684400000000, -0.0002469600000000 ] - [ 0.0011976600000000, 0.0034442200000000, 0.0039824000000000 ] - [ 0.0008080300000000, 0.0011246700000000, 0.0008282800000000 ] - [ 0.0013719900000000, -0.0013173600000000, 0.0005694600000000 ] - [ -0.0009388200000000, -0.0010705000000000, 0.0009249500000000 ] - [ -0.0000896900000000, -0.0000023600000000, 0.0001830000000000 ] - [ -0.0000849200000000, -0.0000964100000000, 0.0001639400000000 ] - [ -0.0008900900000000, 0.0013158600000000, -0.0009182300000000 ] - [ -0.0007787200000000, 0.0012045900000000, -0.0008899500000000 ] - [ 0.0021742600000000, 0.0005655500000000, 0.0001659900000000 ] - [ 0.0021885300000000, 0.0004841600000000, 0.0001764900000000 ] - [ -0.0000637100000000, 0.0001298800000000, 0.0000773100000000 ] - [ -0.0001102200000000, 0.0005424400000000, 0.0000904000000000 ] - [ -0.0008066900000000, -0.0011100800000000, -0.0008431600000000 ] - [ -0.0007835900000000, -0.0011508800000000, -0.0008512100000000 ] - [ 0.0022188900000000, -0.0004245100000000, 0.0001346900000000 ] - [ 0.0022189500000000, -0.0002515300000000, 0.0002804200000000 ] - [ 0.0025589300000000, -0.0005636100000000, -0.0019218900000000 ] - [ 0.0025987400000000, -0.0006235600000000, -0.0019583000000000 ] - [ 0.0026260900000000, 0.0007430000000000, -0.0019718300000000 ] - [ 0.0025860400000000, 0.0006530800000000, -0.0019642600000000 ] - [ -0.0021840600000000, -0.0003195200000000, -0.0002448500000000 ] - [ -0.0021824400000000, -0.0004695000000000, -0.0001884100000000 ] - [ -0.0026342200000000, 0.0008066000000000, 0.0020001900000000 ] - [ -0.0025663700000000, 0.0006451600000000, 0.0019391900000000 ] - [ -0.0025910700000000, -0.0006188600000000, 0.0019464900000000 ] - [ -0.0025600700000000, -0.0005870400000000, 0.0019242400000000 ] - [ -0.0021733300000000, 0.0005345000000000, -0.0001866700000000 ] - [ -0.0021861800000000, 0.0004927300000000, -0.0001787100000000 ] - [ 0.0001965900000000, 0.0004412500000000, -0.0001574400000000 ] - [ 0.0001189800000000, 0.0001327500000000, -0.0001723700000000 ] - [ 0.0001041100000000, -0.0000699600000000, -0.0001826100000000 ] - [ 0.0000928800000000, -0.0000830100000000, -0.0001571100000000 ] - [ 0.0009314900000000, 0.0011979400000000, 0.0009055600000000 ] - [ 0.0008013500000000, 0.0011881100000000, 0.0008686000000000 ] - [ 0.0007817100000000, -0.0011459800000000, 0.0008525200000000 ] - [ 0.0008347100000000, -0.0011249100000000, 0.0008523800000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002239000000000, -0.0007148600000000, -0.0001613100000000 ] - [ -0.0000618800000000, -0.0007402600000000, 0.0000973900000000 ] - [ 0.0012858000000000, 0.0011610100000000, 0.0001007300000000 ] - [ -0.0000700100000000, -0.0000012600000000, 0.0000537600000000 ] - [ -0.0007035600000000, -0.0003243700000000, -0.0014519400000000 ] - [ 0.0000067700000000, 0.0000872600000000, 0.0001872500000000 ] - [ 0.0000028000000000, 0.0004608400000000, -0.0000830800000000 ] - [ -0.0000093300000000, -0.0002078000000000, 0.0000901600000000 ] - [ 0.0012282900000000, 0.0002170000000000, -0.0002358400000000 ] - [ -0.0000439500000000, 0.0006044500000000, 0.0001253600000000 ] - [ -0.0010601800000000, 0.0001406200000000, 0.0001667400000000 ] - [ 0.0000375600000000, 0.0001314700000000, -0.0000714200000000 ] - [ 0.0003438600000000, -0.0004142600000000, 0.0010937800000000 ] - [ 0.0000756400000000, -0.0002722600000000, -0.0000283500000000 ] - [ -0.0000396600000000, -0.0004179700000000, -0.0000739800000000 ] - [ -0.0000168300000000, -0.0002393800000000, 0.0000377700000000 ] - [ 0.0000796500000000, -0.0002412000000000, -0.0000595300000000 ] - [ -0.0000592600000000, -0.0000971100000000, -0.0002301600000000 ] - [ -0.0000234000000000, -0.0000889300000000, 0.0000643300000000 ] - [ 0.0000223700000000, 0.0000365700000000, -0.0000139800000000 ] - [ 0.0000369500000000, 0.0001530500000000, 0.0000872500000000 ] - [ 0.0000101300000000, 0.0003752300000000, 0.0000564800000000 ] - [ -0.0002378400000000, -0.0002489200000000, 0.0000307000000000 ] - [ -0.0000084900000000, -0.0001448300000000, 0.0001510000000000 ] - [ -0.0098644300000000, 0.0078295900000000, 0.0031805900000000 ] - [ 0.0002256500000000, -0.0000874200000000, 0.0004178700000000 ] - [ -0.0010001600000000, 0.0029602200000000, 0.0003323900000000 ] - [ 0.0001272300000000, 0.0010586300000000, 0.0004815200000000 ] - [ 0.0001009700000000, -0.0013400400000000, -0.0003506700000000 ] - [ 0.0000015900000000, -0.0009256300000000, 0.0001419000000000 ] - [ -0.0000159900000000, -0.0000214800000000, 0.0000216800000000 ] - [ -0.0001211300000000, 0.0001817300000000, -0.0000886500000000 ] - [ 0.0014705200000000, 0.0024684000000000, -0.0014248900000000 ] - [ 0.0012074500000000, 0.0008175600000000, -0.0002620000000000 ] - [ 0.0030000100000000, 0.0000548400000000, -0.0019982600000000 ] - [ 0.0015276600000000, -0.0010244300000000, -0.0001325800000000 ] - [ -0.0018724600000000, 0.0333370100000000, -0.0323700000000000 ] - [ -0.0014216600000000, 0.0010262500000000, 0.0010660800000000 ] - [ -0.0013550300000000, -0.0006994000000000, 0.0007348600000000 ] - [ -0.0008509200000000, -0.0008660300000000, 0.0016393100000000 ] - [ 0.0014064700000000, -0.0000779900000000, -0.0008238700000000 ] - [ 0.0014966400000000, 0.0002008000000000, -0.0007434000000000 ] - [ 0.0020876500000000, -0.0006784400000000, -0.0003041400000000 ] - [ 0.0014433400000000, -0.0005974600000000, -0.0008636300000000 ] - [ -0.0013518900000000, -0.0000002800000000, 0.0007308700000000 ] - [ -0.0014753300000000, 0.0002345700000000, 0.0008053700000000 ] - [ -0.0014791900000000, -0.0009129300000000, 0.0012117000000000 ] - [ -0.0013460500000000, -0.0011040500000000, 0.0006817600000000 ] - [ 0.0008515200000000, 0.0071297800000000, -0.0084729800000000 ] - [ -0.0001809900000000, -0.0005050200000000, 0.0000625900000000 ] - [ -0.0011358100000000, 0.0022015900000000, -0.0021631000000000 ] - [ -0.0008484000000000, 0.0011629100000000, -0.0008125400000000 ] - [ 0.0157288700000000, -0.0456888200000000, 0.0400000900000000 ] - [ 0.0021363200000000, 0.0003572100000000, -0.0000173700000000 ] - [ -0.0000837300000000, 0.0001087600000000, 0.0001821900000000 ] - [ -0.0003892500000000, 0.0007316500000000, -0.0000779300000000 ] - [ -0.0022446200000000, -0.0045462100000000, -0.0038342900000000 ] - [ -0.0008599600000000, -0.0014466100000000, -0.0010602200000000 ] - [ 0.0022010100000000, -0.0005086300000000, 0.0003318700000000 ] - [ 0.0019955100000000, -0.0005071100000000, -0.0001258300000000 ] - [ 0.0038227500000000, -0.0040429600000000, -0.0024509400000000 ] - [ 0.0026552300000000, -0.0008703400000000, -0.0021744700000000 ] - [ 0.0020806600000000, 0.0009800700000000, -0.0029563700000000 ] - [ 0.0025534800000000, 0.0005311700000000, -0.0020077800000000 ] - [ -0.0022242700000000, -0.0015642900000000, 0.0007264400000000 ] - [ -0.0021945400000000, -0.0001514000000000, -0.0007920500000000 ] - [ -0.0052206100000000, 0.0013722700000000, 0.0043991400000000 ] - [ -0.0026009200000000, 0.0006171400000000, 0.0016766900000000 ] - [ -0.0026744900000000, -0.0009043800000000, 0.0011292300000000 ] - [ -0.0033971000000000, -0.0026211900000000, 0.0024444200000000 ] - [ -0.0029979500000000, -0.0009775700000000, -0.0000177100000000 ] - [ -0.0021749100000000, 0.0001521500000000, -0.0006068900000000 ] - [ -0.0001943900000000, 0.0014550200000000, 0.0005400000000000 ] - [ 0.0001146800000000, 0.0003718200000000, -0.0002804000000000 ] - [ 0.0005470000000000, -0.0012187000000000, 0.0000817100000000 ] - [ 0.0001091600000000, -0.0003875200000000, -0.0003686100000000 ] - [ 0.0010324100000000, 0.0023156700000000, 0.0026926700000000 ] - [ 0.0008318700000000, 0.0012250300000000, 0.0005517200000000 ] - [ 0.0008858900000000, -0.0014190000000000, 0.0007131300000000 ] - [ 0.0002286500000000, -0.0017138200000000, 0.0011314900000000 ] - [ -0.0000737800000000, 0.0002908900000000, 0.0002282500000000 ] - [ -0.0000513500000000, 0.0001085700000000, 0.0001698800000000 ] - [ -0.0009428600000000, 0.0013380200000000, -0.0008360700000000 ] - [ -0.0008338200000000, 0.0013592400000000, -0.0010751200000000 ] - [ 0.0020820000000000, 0.0007400600000000, 0.0001382200000000 ] - [ 0.0021636000000000, 0.0006103400000000, 0.0001120000000000 ] - [ 0.0000415800000000, 0.0003785800000000, -0.0002432300000000 ] - [ -0.0003356100000000, 0.0005975900000000, 0.0003840300000000 ] - [ -0.0009243900000000, -0.0008940400000000, -0.0008113100000000 ] - [ -0.0008012100000000, -0.0010278700000000, -0.0008318700000000 ] - [ 0.0023940300000000, -0.0001893900000000, -0.0001380100000000 ] - [ 0.0022222900000000, -0.0001887700000000, 0.0003883700000000 ] - [ 0.0024567900000000, -0.0003773800000000, -0.0018489500000000 ] - [ 0.0025731600000000, -0.0005178600000000, -0.0019628000000000 ] - [ 0.0024900900000000, 0.0008396200000000, -0.0017365500000000 ] - [ 0.0026643400000000, 0.0008295800000000, -0.0021128700000000 ] - [ -0.0023275800000000, -0.0002302400000000, -0.0004585300000000 ] - [ -0.0021769600000000, -0.0003861100000000, -0.0000834400000000 ] - [ -0.0028622800000000, 0.0008831000000000, 0.0020336100000000 ] - [ -0.0025866800000000, 0.0006886300000000, 0.0019380900000000 ] - [ -0.0025697700000000, -0.0004797100000000, 0.0019417300000000 ] - [ -0.0025008700000000, -0.0003472500000000, 0.0019603300000000 ] - [ -0.0021130800000000, 0.0007562300000000, -0.0000726300000000 ] - [ -0.0021550100000000, 0.0006201600000000, -0.0001914000000000 ] - [ -0.0000100800000000, 0.0003138100000000, -0.0002894300000000 ] - [ 0.0001899700000000, 0.0001960300000000, 0.0000347000000000 ] - [ 0.0000632200000000, 0.0003073200000000, -0.0002154100000000 ] - [ 0.0000423000000000, 0.0001397700000000, -0.0001705800000000 ] - [ 0.0001079900000000, 0.0016916800000000, 0.0007686500000000 ] - [ 0.0008470600000000, 0.0012153000000000, 0.0008942400000000 ] - [ 0.0007681000000000, -0.0009955700000000, 0.0007886100000000 ] - [ 0.0008455100000000, -0.0009571100000000, 0.0008367000000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002222600000000, -0.0002747800000000, 0.0001607200000000 ] - [ 0.0000634300000000, -0.0002483800000000, -0.0000988700000000 ] - [ -0.0012456400000000, -0.0014492900000000, -0.0000961100000000 ] - [ 0.0000696500000000, -0.0002981100000000, -0.0000545400000000 ] - [ 0.0006918900000000, 0.0002905800000000, 0.0014518600000000 ] - [ -0.0000063100000000, -0.0000881000000000, -0.0001873800000000 ] - [ -0.0000035300000000, -0.0001590400000000, 0.0000834100000000 ] - [ 0.0000113700000000, 0.0005022700000000, -0.0000852800000000 ] - [ -0.0012329800000000, 0.0007724200000000, 0.0002363600000000 ] - [ 0.0000437500000000, 0.0003845300000000, -0.0001256000000000 ] - [ 0.0010647300000000, -0.0001430400000000, -0.0001686200000000 ] - [ -0.0000373100000000, -0.0001323300000000, 0.0000708300000000 ] - [ -0.0003475400000000, -0.0005777000000000, -0.0010992300000000 ] - [ -0.0000754600000000, -0.0007177200000000, 0.0000286700000000 ] - [ 0.0000397500000000, 0.0001190700000000, 0.0000747300000000 ] - [ 0.0000169400000000, -0.0000606200000000, -0.0000380200000000 ] - [ -0.0000810300000000, 0.0002411500000000, 0.0000600200000000 ] - [ 0.0000586100000000, 0.0000971500000000, 0.0002285300000000 ] - [ 0.0000231600000000, 0.0003889700000000, -0.0000646500000000 ] - [ -0.0000225000000000, 0.0002633200000000, 0.0000140600000000 ] - [ -0.0000371300000000, 0.0008382700000000, -0.0000834300000000 ] - [ -0.0000100600000000, 0.0006143600000000, -0.0000566200000000 ] - [ 0.0002368500000000, 0.0002486400000000, -0.0000298800000000 ] - [ 0.0000079600000000, 0.0001451000000000, -0.0001524900000000 ] - [ 0.0095846100000000, -0.0089172700000000, -0.0030844700000000 ] - [ -0.0002248500000000, -0.0011039300000000, -0.0004153500000000 ] - [ 0.0009990000000000, -0.0017535100000000, -0.0003267200000000 ] - [ -0.0001334800000000, 0.0001407800000000, -0.0004849300000000 ] - [ -0.0001012600000000, 0.0001455000000000, 0.0003520200000000 ] - [ -0.0000020100000000, -0.0002695900000000, -0.0001429200000000 ] - [ 0.0000171400000000, 0.0012166100000000, -0.0000220100000000 ] - [ 0.0001211000000000, 0.0010135900000000, 0.0000888500000000 ] - [ 0.0014332800000000, -0.0013589300000000, -0.0001150500000000 ] - [ 0.0016992500000000, 0.0002992600000000, -0.0012812200000000 ] - [ -0.0000829100000000, -0.0011574000000000, 0.0004647100000000 ] - [ 0.0013806500000000, -0.0000972800000000, -0.0014098600000000 ] - [ -0.0010122100000000, -0.0324357200000000, 0.0348642600000000 ] - [ -0.0014873300000000, 0.0000914000000000, 0.0004809200000000 ] - [ -0.0015524100000000, -0.0004168400000000, 0.0008114300000000 ] - [ -0.0020761200000000, -0.0002575400000000, -0.0001069600000000 ] - [ 0.0014997800000000, 0.0011962400000000, -0.0007217400000000 ] - [ 0.0014115100000000, 0.0009190600000000, -0.0008050800000000 ] - [ 0.0008170800000000, -0.0004473900000000, -0.0012451700000000 ] - [ 0.0014640300000000, -0.0005252600000000, -0.0006832800000000 ] - [ -0.0015548300000000, 0.0011186500000000, 0.0008175800000000 ] - [ -0.0014311400000000, 0.0008841500000000, 0.0007412400000000 ] - [ -0.0014281900000000, -0.0002071500000000, 0.0003322000000000 ] - [ -0.0015629400000000, -0.0000212500000000, 0.0008672900000000 ] - [ -0.0010857600000000, -0.0076002500000000, 0.0089392200000000 ] - [ -0.0000344400000000, 0.0001984400000000, 0.0002681000000000 ] - [ -0.0004609700000000, 0.0001776100000000, 0.0004415100000000 ] - [ -0.0007680200000000, 0.0012095700000000, -0.0009172500000000 ] - [ -0.0111070100000000, 0.0468534500000000, -0.0408049200000000 ] - [ 0.0022364300000000, 0.0005606900000000, 0.0004021700000000 ] - [ -0.0001314000000000, 0.0001980700000000, 0.0001488700000000 ] - [ 0.0001780200000000, -0.0004262700000000, 0.0004115600000000 ] - [ 0.0006236600000000, 0.0022099000000000, 0.0020919000000000 ] - [ -0.0007556800000000, -0.0009262300000000, -0.0006689100000000 ] - [ 0.0021726300000000, -0.0004098800000000, 0.0000536300000000 ] - [ 0.0023780600000000, -0.0004083200000000, 0.0005144300000000 ] - [ 0.0013726700000000, 0.0027609500000000, -0.0014722100000000 ] - [ 0.0025272600000000, -0.0004295100000000, -0.0017266600000000 ] - [ 0.0031062600000000, 0.0003229200000000, -0.0009457800000000 ] - [ 0.0026280400000000, 0.0007671600000000, -0.0018931100000000 ] - [ -0.0021535400000000, 0.0006390700000000, -0.0011034100000000 ] - [ -0.0021768000000000, -0.0007641300000000, 0.0004024200000000 ] - [ 0.0000090300000000, -0.0000724000000000, -0.0004903000000000 ] - [ -0.0025798700000000, 0.0006815900000000, 0.0022235300000000 ] - [ -0.0025073000000000, -0.0003976500000000, 0.0027640200000000 ] - [ -0.0017602000000000, 0.0013081400000000, 0.0014760800000000 ] - [ -0.0013789800000000, 0.0018870500000000, -0.0003709900000000 ] - [ -0.0021988300000000, 0.0007648600000000, 0.0002193600000000 ] - [ 0.0004045800000000, -0.0011325900000000, -0.0008657300000000 ] - [ 0.0001011500000000, -0.0000634300000000, -0.0000506400000000 ] - [ -0.0003310300000000, 0.0009130100000000, -0.0004136400000000 ] - [ 0.0001063000000000, 0.0000813300000000, 0.0000375000000000 ] - [ 0.0005873400000000, 0.0000545000000000, -0.0009678000000000 ] - [ 0.0007859100000000, 0.0011494000000000, 0.0011763300000000 ] - [ 0.0007300100000000, -0.0009535700000000, 0.0010150200000000 ] - [ 0.0013858500000000, -0.0006571000000000, 0.0005971000000000 ] - [ -0.0001418900000000, -0.0005982500000000, 0.0001014800000000 ] - [ -0.0001643700000000, -0.0004159400000000, 0.0001612200000000 ] - [ -0.0006740700000000, 0.0010365200000000, -0.0008948900000000 ] - [ -0.0007827100000000, 0.0010139100000000, -0.0006540600000000 ] - [ 0.0022912300000000, 0.0001776200000000, 0.0002464500000000 ] - [ 0.0022101200000000, 0.0003073900000000, 0.0002740200000000 ] - [ -0.0002579700000000, -0.0000713100000000, 0.0005761500000000 ] - [ 0.0001203500000000, -0.0002871400000000, -0.0000542900000000 ] - [ -0.0006934500000000, -0.0014794200000000, -0.0009189500000000 ] - [ -0.0008153000000000, -0.0013457400000000, -0.0008977000000000 ] - [ 0.0019785200000000, -0.0007296600000000, 0.0005253800000000 ] - [ 0.0021516300000000, -0.0007288700000000, -0.0000034400000000 ] - [ 0.0027248400000000, -0.0009231600000000, -0.0020524800000000 ] - [ 0.0026088800000000, -0.0007822800000000, -0.0019380200000000 ] - [ 0.0026933100000000, 0.0004605200000000, -0.0021652000000000 ] - [ 0.0025174500000000, 0.0004702300000000, -0.0017866700000000 ] - [ -0.0020456800000000, -0.0006875900000000, 0.0000740000000000 ] - [ -0.0021965400000000, -0.0005319700000000, -0.0003026400000000 ] - [ -0.0023192400000000, 0.0004171100000000, 0.0018674100000000 ] - [ -0.0025952700000000, 0.0006113700000000, 0.0019631700000000 ] - [ -0.0026129100000000, -0.0008202800000000, 0.0019595200000000 ] - [ -0.0026808800000000, -0.0009532100000000, 0.0019394300000000 ] - [ -0.0022600600000000, 0.0001616300000000, -0.0003129500000000 ] - [ -0.0022190500000000, 0.0002978500000000, -0.0001927900000000 ] - [ 0.0002265500000000, -0.0000034400000000, -0.0000401000000000 ] - [ 0.0000259700000000, 0.0001126000000000, -0.0003653400000000 ] - [ 0.0001528700000000, -0.0006168600000000, -0.0001158100000000 ] - [ 0.0001731800000000, -0.0004471600000000, -0.0001596400000000 ] - [ 0.0015084300000000, 0.0006827500000000, 0.0009613200000000 ] - [ 0.0007697900000000, 0.0011582200000000, 0.0008356500000000 ] - [ 0.0008482700000000, -0.0013781000000000, 0.0009416400000000 ] - [ 0.0007705400000000, -0.0014165900000000, 0.0008925100000000 ]- atom: 53 displacement: [ -0.0046190628057850, 0.0000000000000000, 0.0088692873894250 ] forces: - [ 0.0001031300000000, -0.0006287500000000, -0.0000446400000000 ] - [ 0.0000589900000000, -0.0002932900000000, -0.0000989600000000 ] - [ 0.0007859900000000, 0.0001529400000000, 0.0012800600000000 ] - [ 0.0001304100000000, -0.0002024500000000, -0.0004375600000000 ] - [ -0.0006968000000000, -0.0014190600000000, 0.0004227000000000 ] - [ -0.0000512900000000, 0.0000465300000000, -0.0002017100000000 ] - [ 0.0007012300000000, -0.0001891300000000, -0.0002208200000000 ] - [ 0.0000706200000000, 0.0003937600000000, -0.0006624000000000 ] - [ 0.0001163900000000, -0.0001264300000000, 0.0009486000000000 ] - [ 0.0000993400000000, 0.0005309300000000, -0.0002909300000000 ] - [ 0.0004993000000000, 0.0004093100000000, 0.0002563300000000 ] - [ -0.0000400700000000, -0.0001007600000000, -0.0004007800000000 ] - [ -0.0000544400000000, -0.0002474600000000, -0.0003512600000000 ] - [ 0.0000675000000000, -0.0006962700000000, -0.0001627000000000 ] - [ -0.0000465500000000, -0.0001126500000000, 0.0001504300000000 ] - [ 0.0000406900000000, -0.0001348100000000, -0.0001571700000000 ] - [ -0.0000409900000000, 0.0001475200000000, 0.0001779300000000 ] - [ -0.0000583700000000, -0.0001608700000000, -0.0002207800000000 ] - [ 0.0000083300000000, 0.0002274300000000, -0.0000199300000000 ] - [ 0.0000232200000000, 0.0001229800000000, -0.0000124400000000 ] - [ -0.0000081100000000, 0.0005631900000000, 0.0004667500000000 ] - [ -0.0000081800000000, 0.0005162000000000, -0.0002294000000000 ] - [ -0.0001194300000000, -0.0001231300000000, 0.0001639600000000 ] - [ 0.0000110400000000, 0.0001110500000000, -0.0002336700000000 ] - [ -0.0183510100000000, 0.0086942700000000, 0.0142122400000000 ] - [ -0.0004566200000000, -0.0009073500000000, -0.0010569900000000 ] - [ -0.0015494800000000, -0.0010260200000000, -0.0014330200000000 ] - [ 0.0001823400000000, 0.0010812900000000, -0.0009291100000000 ] - [ 0.0000156800000000, -0.0005033700000000, 0.0006003800000000 ] - [ -0.0000746000000000, -0.0005350700000000, -0.0003803100000000 ] - [ 0.0000149700000000, 0.0007894400000000, -0.0000154500000000 ] - [ -0.0000896500000000, 0.0004917900000000, 0.0000069000000000 ] - [ 0.0022619800000000, -0.0002268400000000, 0.0033771100000000 ] - [ 0.0008902900000000, 0.0007507400000000, -0.0017477700000000 ] - [ 0.0018033100000000, -0.0008463400000000, -0.0003819900000000 ] - [ 0.0011046800000000, -0.0000529400000000, -0.0019399300000000 ] - [ -0.0093838800000000, -0.0336323800000000, 0.0837281100000000 ] - [ -0.0013838000000000, 0.0003537300000000, -0.0001202500000000 ] - [ -0.0016310600000000, -0.0007379500000000, 0.0005195600000000 ] - [ -0.0034041400000000, -0.0011979200000000, 0.0000477800000000 ] - [ 0.0014634400000000, 0.0007400500000000, -0.0005882600000000 ] - [ 0.0014400500000000, 0.0005301300000000, -0.0009681300000000 ] - [ 0.0013075200000000, -0.0001917600000000, -0.0007870400000000 ] - [ 0.0014202100000000, -0.0009819000000000, -0.0008912600000000 ] - [ -0.0014161000000000, 0.0005862300000000, 0.0010143400000000 ] - [ -0.0015090200000000, 0.0006408400000000, 0.0005556200000000 ] - [ -0.0015149100000000, -0.0000208600000000, 0.0006314500000000 ] - [ -0.0015587500000000, -0.0018288800000000, 0.0012514100000000 ] - [ 0.0012465800000000, -0.0039199400000000, -0.0005257200000000 ] - [ -0.0000824900000000, 0.0000185900000000, 0.0004414700000000 ] - [ 0.0018577800000000, 0.0006961200000000, -0.0006158500000000 ] - [ -0.0007402600000000, 0.0011858800000000, -0.0006240100000000 ] - [ 0.0250225500000000, 0.0308548400000000, -0.1092962800000000 ] - [ 0.0022042200000000, 0.0002970300000000, 0.0009446000000000 ] - [ -0.0000735100000000, 0.0002976800000000, 0.0002536100000000 ] - [ 0.0006101700000000, -0.0005709100000000, 0.0005176100000000 ] - [ 0.0036714400000000, -0.0021413400000000, 0.0006680200000000 ] - [ -0.0008185600000000, -0.0010128500000000, -0.0004478700000000 ] - [ 0.0023972100000000, -0.0002651100000000, 0.0002592600000000 ] - [ 0.0024289400000000, -0.0005764900000000, 0.0002793200000000 ] - [ -0.0020064200000000, -0.0005910200000000, 0.0081916000000000 ] - [ 0.0024004400000000, -0.0004269100000000, -0.0013469500000000 ] - [ 0.0022609500000000, 0.0009866000000000, -0.0031823500000000 ] - [ 0.0028598700000000, 0.0008195900000000, -0.0015436600000000 ] - [ -0.0021071900000000, 0.0003706800000000, -0.0002182400000000 ] - [ -0.0022909900000000, -0.0009854100000000, 0.0008067500000000 ] - [ -0.0030093500000000, 0.0023850200000000, 0.0029473300000000 ] - [ -0.0025883100000000, 0.0006491600000000, 0.0025802500000000 ] - [ -0.0024222800000000, -0.0005283000000000, 0.0028699200000000 ] - [ -0.0011526600000000, -0.0005136400000000, -0.0002325100000000 ] - [ -0.0029021300000000, -0.0000661400000000, -0.0015348600000000 ] - [ -0.0020158400000000, 0.0008315600000000, 0.0008615400000000 ] - [ -0.0000036900000000, 0.0007651500000000, -0.0001659900000000 ] - [ 0.0001305000000000, -0.0001484800000000, 0.0000715800000000 ] - [ -0.0000954300000000, 0.0003025800000000, -0.0008731500000000 ] - [ 0.0002934500000000, -0.0004050200000000, 0.0001696400000000 ] - [ 0.0007403500000000, 0.0018823600000000, 0.0014421400000000 ] - [ 0.0008044600000000, 0.0011935900000000, 0.0013821700000000 ] - [ 0.0013890600000000, -0.0014936200000000, 0.0012580600000000 ] - [ 0.0002310600000000, -0.0007309100000000, -0.0000801600000000 ] - [ -0.0000970900000000, -0.0001778300000000, 0.0000319300000000 ] - [ -0.0001077500000000, -0.0001910500000000, 0.0002935800000000 ] - [ -0.0009083900000000, 0.0015535400000000, -0.0011269100000000 ] - [ -0.0007526700000000, 0.0009875100000000, -0.0006987300000000 ] - [ 0.0022029800000000, 0.0004602500000000, -0.0000431500000000 ] - [ 0.0022012500000000, 0.0003996800000000, 0.0003902100000000 ] - [ -0.0000876000000000, -0.0002141700000000, 0.0002725500000000 ] - [ -0.0001417500000000, 0.0011170600000000, -0.0001838900000000 ] - [ -0.0008814000000000, -0.0012159800000000, -0.0009800400000000 ] - [ -0.0007304900000000, -0.0011912500000000, -0.0007607900000000 ] - [ 0.0021230900000000, -0.0006171500000000, 0.0002639500000000 ] - [ 0.0022507700000000, -0.0000715400000000, 0.0003310300000000 ] - [ 0.0025893700000000, -0.0006693200000000, -0.0020537100000000 ] - [ 0.0025980700000000, -0.0006806500000000, -0.0018457300000000 ] - [ 0.0026984200000000, 0.0008736700000000, -0.0022357300000000 ] - [ 0.0025193000000000, 0.0004791300000000, -0.0017713800000000 ] - [ -0.0021382500000000, -0.0006307500000000, -0.0000772500000000 ] - [ -0.0021871200000000, -0.0003672900000000, -0.0001382700000000 ] - [ -0.0024390900000000, 0.0004682700000000, 0.0017118100000000 ] - [ -0.0026090800000000, 0.0007331700000000, 0.0021033700000000 ] - [ -0.0026065400000000, -0.0006543000000000, 0.0020614100000000 ] - [ -0.0026077900000000, -0.0007097100000000, 0.0018604600000000 ] - [ -0.0021842600000000, 0.0003874400000000, -0.0004474600000000 ] - [ -0.0021970800000000, 0.0004742900000000, 0.0000089600000000 ] - [ 0.0000391100000000, -0.0002393500000000, -0.0002902900000000 ] - [ 0.0001705700000000, 0.0004923000000000, -0.0000079400000000 ] - [ 0.0001324700000000, -0.0002933100000000, -0.0002688300000000 ] - [ 0.0000959300000000, -0.0001470400000000, -0.0000363800000000 ] - [ 0.0011798900000000, 0.0008175200000000, 0.0008008000000000 ] - [ 0.0008558800000000, 0.0013402700000000, 0.0010058700000000 ] - [ 0.0008368600000000, -0.0012183400000000, 0.0009629400000000 ] - [ 0.0007690400000000, -0.0012110700000000, 0.0007833800000000 ]- atom: 53 displacement: [ 0.0046190628057850, 0.0000000000000000, -0.0088692873894250 ] forces: - [ -0.0001047900000000, -0.0003587200000000, 0.0000465100000000 ] - [ -0.0000591100000000, -0.0006974800000000, 0.0000993600000000 ] - [ -0.0007795200000000, -0.0004526300000000, -0.0012931200000000 ] - [ -0.0001310900000000, -0.0000980700000000, 0.0004404300000000 ] - [ 0.0006997800000000, 0.0014181700000000, -0.0004346100000000 ] - [ 0.0000518800000000, -0.0000460600000000, 0.0002029600000000 ] - [ -0.0006962400000000, 0.0004840200000000, 0.0002214100000000 ] - [ -0.0000804100000000, -0.0000773700000000, 0.0006331600000000 ] - [ -0.0001148600000000, 0.0011167200000000, -0.0009547600000000 ] - [ -0.0000997900000000, 0.0004583600000000, 0.0002924200000000 ] - [ -0.0005026100000000, -0.0004080700000000, -0.0002552400000000 ] - [ 0.0000400700000000, 0.0001026900000000, 0.0004038400000000 ] - [ 0.0000540600000000, -0.0007429700000000, 0.0003544700000000 ] - [ -0.0000685300000000, -0.0002919100000000, 0.0001631600000000 ] - [ 0.0000469600000000, -0.0001879300000000, -0.0001512900000000 ] - [ -0.0000410100000000, -0.0001655600000000, 0.0001583900000000 ] - [ 0.0000413900000000, -0.0001488600000000, -0.0001798200000000 ] - [ 0.0000588700000000, 0.0001615800000000, 0.0002231300000000 ] - [ -0.0000081600000000, 0.0000725600000000, 0.0000202500000000 ] - [ -0.0000234300000000, 0.0001777000000000, 0.0000123900000000 ] - [ 0.0000079500000000, 0.0004260200000000, -0.0004711600000000 ] - [ 0.0000082500000000, 0.0004723000000000, 0.0002314400000000 ] - [ 0.0001210700000000, 0.0001249500000000, -0.0001649000000000 ] - [ -0.0000114300000000, -0.0001119500000000, 0.0002353200000000 ] - [ 0.0179082700000000, -0.0095531900000000, -0.0141437200000000 ] - [ 0.0004582200000000, -0.0002864200000000, 0.0010663500000000 ] - [ 0.0015354000000000, 0.0022212800000000, 0.0014487000000000 ] - [ -0.0001910800000000, 0.0001193200000000, 0.0009308100000000 ] - [ -0.0000158100000000, -0.0006921500000000, -0.0006043800000000 ] - [ 0.0000752100000000, -0.0006600500000000, 0.0003828500000000 ] - [ -0.0000151900000000, 0.0004050800000000, 0.0000161000000000 ] - [ 0.0000907200000000, 0.0007041300000000, -0.0000073600000000 ] - [ 0.0006287800000000, 0.0013446000000000, -0.0049438100000000 ] - [ 0.0020181900000000, 0.0003644300000000, 0.0002124400000000 ] - [ 0.0010924500000000, -0.0002691600000000, -0.0011497600000000 ] - [ 0.0018056500000000, -0.0010691000000000, 0.0004020100000000 ] - [ 0.0067546300000000, 0.0329238900000000, -0.0792645200000000 ] - [ -0.0015286000000000, 0.0007678100000000, 0.0016715200000000 ] - [ -0.0012763600000000, -0.0003776800000000, 0.0010319000000000 ] - [ 0.0004995100000000, 0.0000831500000000, 0.0015036700000000 ] - [ 0.0014450900000000, 0.0003765200000000, -0.0009581200000000 ] - [ 0.0014677300000000, 0.0005860900000000, -0.0005766400000000 ] - [ 0.0016011800000000, -0.0009293700000000, -0.0007583800000000 ] - [ 0.0014880100000000, -0.0001338300000000, -0.0006547500000000 ] - [ -0.0014924000000000, 0.0005316800000000, 0.0005309100000000 ] - [ -0.0013989100000000, 0.0004770200000000, 0.0009916100000000 ] - [ -0.0013926900000000, -0.0010967400000000, 0.0009159100000000 ] - [ -0.0013479200000000, 0.0007197100000000, 0.0002901800000000 ] - [ -0.0014414800000000, 0.0035845200000000, 0.0008436000000000 ] - [ -0.0001321100000000, -0.0003255600000000, -0.0001119900000000 ] - [ -0.0034809400000000, 0.0016836300000000, -0.0011080700000000 ] - [ -0.0008742900000000, 0.0011911400000000, -0.0011108600000000 ] - [ -0.0204684400000000, -0.0284409600000000, 0.1064976800000000 ] - [ 0.0021730000000000, 0.0006197900000000, -0.0005668300000000 ] - [ -0.0001416600000000, 0.0000083500000000, 0.0000757700000000 ] - [ -0.0008283300000000, 0.0008819900000000, -0.0001889700000000 ] - [ -0.0052455700000000, -0.0002383200000000, -0.0024186900000000 ] - [ -0.0007924800000000, -0.0013635200000000, -0.0012856500000000 ] - [ 0.0019788900000000, -0.0006527100000000, 0.0001159400000000 ] - [ 0.0019458500000000, -0.0003395100000000, 0.0001022300000000 ] - [ 0.0070899100000000, -0.0007054600000000, -0.0118453400000000 ] - [ 0.0027798900000000, -0.0008742900000000, -0.0025547300000000 ] - [ 0.0029117800000000, 0.0003130000000000, -0.0007174600000000 ] - [ 0.0023174800000000, 0.0004796000000000, -0.0023563000000000 ] - [ -0.0022661100000000, -0.0012814100000000, -0.0001707200000000 ] - [ -0.0020865900000000, 0.0000688500000000, -0.0011933500000000 ] - [ -0.0021550600000000, -0.0010738800000000, 0.0009491500000000 ] - [ -0.0025881700000000, 0.0006491900000000, 0.0013134100000000 ] - [ -0.0027550800000000, -0.0007728500000000, 0.0010168000000000 ] - [ -0.0039795700000000, -0.0007949000000000, 0.0041723200000000 ] - [ -0.0014640700000000, 0.0009913800000000, 0.0011607700000000 ] - [ -0.0023608100000000, 0.0000841800000000, -0.0012478200000000 ] - [ 0.0002194300000000, -0.0004667700000000, -0.0001688100000000 ] - [ 0.0000844600000000, 0.0004580900000000, -0.0004037400000000 ] - [ 0.0003151800000000, -0.0006110900000000, 0.0005474400000000 ] - [ -0.0000779600000000, 0.0000983200000000, -0.0005030800000000 ] - [ 0.0008765500000000, 0.0004756300000000, 0.0002728000000000 ] - [ 0.0008110000000000, 0.0011837200000000, 0.0003452000000000 ] - [ 0.0002210000000000, -0.0008793700000000, 0.0004589200000000 ] - [ 0.0013890300000000, -0.0016478000000000, 0.0018213900000000 ] - [ -0.0001178700000000, -0.0001280900000000, 0.0003002800000000 ] - [ -0.0001071900000000, -0.0001136600000000, 0.0000367300000000 ] - [ -0.0007039800000000, 0.0008197700000000, -0.0006025500000000 ] - [ -0.0008612900000000, 0.0013890800000000, -0.0010346900000000 ] - [ 0.0021741600000000, 0.0004557900000000, 0.0004270200000000 ] - [ 0.0021761800000000, 0.0005178400000000, -0.0000106600000000 ] - [ -0.0001262000000000, 0.0005219900000000, 0.0000556300000000 ] - [ -0.0000756500000000, -0.0008151700000000, 0.0005201400000000 ] - [ -0.0007320700000000, -0.0011603200000000, -0.0007515200000000 ] - [ -0.0008833500000000, -0.0011845400000000, -0.0009715200000000 ] - [ 0.0022549600000000, -0.0002991900000000, 0.0001152400000000 ] - [ 0.0021258500000000, -0.0008488700000000, 0.0000486400000000 ] - [ 0.0025891000000000, -0.0006304300000000, -0.0018441500000000 ] - [ 0.0025796400000000, -0.0006184000000000, -0.0020526500000000 ] - [ 0.0024787400000000, 0.0004239200000000, -0.0016595800000000 ] - [ 0.0026588200000000, 0.0008203400000000, -0.0021270000000000 ] - [ -0.0022394400000000, -0.0002854800000000, -0.0003040600000000 ] - [ -0.0021901600000000, -0.0005498200000000, -0.0002423100000000 ] - [ -0.0027396200000000, 0.0008319300000000, 0.0021876600000000 ] - [ -0.0025688500000000, 0.0005656000000000, 0.0017943800000000 ] - [ -0.0025716000000000, -0.0006450800000000, 0.0018351200000000 ] - [ -0.0025704000000000, -0.0005890100000000, 0.0020377500000000 ] - [ -0.0021931100000000, 0.0005302100000000, 0.0000692500000000 ] - [ -0.0021802300000000, 0.0004423600000000, -0.0003907800000000 ] - [ 0.0001746700000000, 0.0005488200000000, -0.0000406400000000 ] - [ 0.0000439200000000, -0.0001887900000000, -0.0003224800000000 ] - [ 0.0000820400000000, -0.0000118800000000, -0.0000612700000000 ] - [ 0.0001188700000000, -0.0001589900000000, -0.0002958600000000 ] - [ 0.0004305700000000, 0.0015607900000000, 0.0009320600000000 ] - [ 0.0007572000000000, 0.0010346400000000, 0.0007255400000000 ] - [ 0.0007768300000000, -0.0011578700000000, 0.0007685700000000 ] - [ 0.0008453400000000, -0.0011649400000000, 0.0009494600000000 ]- atom: 61 displacement: [ 0.0099999564476836, 0.0000000000000000, -0.0000295134618720 ] forces: - [ -0.0001728500000000, -0.0003663400000000, 0.0001163900000000 ] - [ 0.0000732400000000, -0.0003933500000000, -0.0000818300000000 ] - [ -0.0007027100000000, -0.0006449200000000, 0.0006010200000000 ] - [ 0.0001546100000000, -0.0002725600000000, 0.0000817500000000 ] - [ 0.0003993300000000, 0.0000640600000000, 0.0003474200000000 ] - [ -0.0002183300000000, -0.0000550800000000, 0.0000084700000000 ] - [ -0.0001631200000000, 0.0000714400000000, -0.0000732500000000 ] - [ 0.0001582100000000, -0.0001600800000000, 0.0002689000000000 ] - [ -0.0005155000000000, 0.0008285900000000, 0.0005245300000000 ] - [ 0.0000937100000000, 0.0005333700000000, -0.0000093800000000 ] - [ -0.0001683000000000, -0.0013917300000000, -0.0002335600000000 ] - [ -0.0000358400000000, 0.0000058400000000, 0.0000141600000000 ] - [ 0.0001608100000000, 0.0000723700000000, -0.0005331900000000 ] - [ -0.0000445200000000, -0.0006050300000000, -0.0000742000000000 ] - [ 0.0000164200000000, -0.0000817200000000, 0.0000019800000000 ] - [ -0.0000149600000000, -0.0001290700000000, -0.0000181200000000 ] - [ -0.0000815400000000, 0.0000746800000000, 0.0000062200000000 ] - [ 0.0001797400000000, 0.0001591500000000, 0.0001115200000000 ] - [ 0.0000488200000000, 0.0002011000000000, -0.0000324100000000 ] - [ -0.0000142900000000, 0.0001760600000000, 0.0000110600000000 ] - [ 0.0001037300000000, 0.0006580000000000, -0.0000451600000000 ] - [ -0.0000457000000000, 0.0004668300000000, -0.0000567300000000 ] - [ 0.0000226900000000, -0.0001139500000000, 0.0000131000000000 ] - [ -0.0000196300000000, 0.0000439300000000, -0.0000493000000000 ] - [ 0.0042035500000000, 0.0014714900000000, -0.0034049000000000 ] - [ -0.0004875000000000, -0.0006232500000000, -0.0003845000000000 ] - [ 0.0111083100000000, 0.0004449400000000, -0.0003721400000000 ] - [ -0.0001434400000000, 0.0007073900000000, -0.0004690800000000 ] - [ -0.0000695600000000, -0.0003441800000000, 0.0001100100000000 ] - [ 0.0000117800000000, -0.0005945800000000, 0.0000352100000000 ] - [ -0.0001636700000000, 0.0007226000000000, -0.0000415300000000 ] - [ 0.0000808000000000, 0.0007153800000000, 0.0000708600000000 ] - [ 0.0020822600000000, -0.0013486900000000, -0.0034540600000000 ] - [ 0.0016833000000000, 0.0009224500000000, -0.0011781500000000 ] - [ 0.0038976700000000, 0.0009619100000000, -0.0023816800000000 ] - [ 0.0013415000000000, -0.0005456000000000, -0.0008533700000000 ] - [ 0.0589770400000000, -0.0270417000000000, -0.0358837500000000 ] - [ -0.0014467100000000, 0.0003620600000000, 0.0008156400000000 ] - [ -0.0020001500000000, -0.0010410700000000, 0.0002420000000000 ] - [ -0.0015339900000000, -0.0001881700000000, 0.0002272200000000 ] - [ 0.0014889300000000, 0.0006960100000000, -0.0007851300000000 ] - [ 0.0014083800000000, 0.0006696700000000, -0.0008412600000000 ] - [ 0.0015005300000000, -0.0001730400000000, -0.0007107700000000 ] - [ 0.0014662400000000, -0.0005463000000000, -0.0007387100000000 ] - [ -0.0014382800000000, 0.0008194200000000, 0.0007914500000000 ] - [ -0.0014410500000000, 0.0006086300000000, 0.0007849300000000 ] - [ -0.0013837600000000, -0.0011242300000000, 0.0005818100000000 ] - [ -0.0015808200000000, -0.0003998400000000, 0.0008763000000000 ] - [ -0.0025358000000000, -0.0031323700000000, -0.0019783900000000 ] - [ -0.0000550300000000, -0.0000587100000000, 0.0001820300000000 ] - [ -0.0017291100000000, 0.0001792600000000, 0.0001430300000000 ] - [ -0.0004678400000000, 0.0011136300000000, -0.0008191000000000 ] - [ 0.0006110000000000, 0.0016829800000000, -0.0057874100000000 ] - [ 0.0023025800000000, 0.0005229400000000, 0.0000414200000000 ] - [ -0.0001240100000000, 0.0004424100000000, 0.0002552700000000 ] - [ -0.0000906000000000, -0.0000630400000000, 0.0002567700000000 ] - [ 0.0116088000000000, -0.0029954500000000, -0.0029208200000000 ] - [ -0.0008009900000000, -0.0011073100000000, -0.0007838600000000 ] - [ 0.0028766000000000, 0.0000486400000000, 0.0001926500000000 ] - [ 0.0021290200000000, -0.0004220100000000, 0.0004698000000000 ] - [ -0.0875057600000000, 0.0282847400000000, 0.0437932100000000 ] - [ 0.0027468700000000, -0.0006965000000000, -0.0017737500000000 ] - [ 0.0029183700000000, 0.0005120300000000, -0.0015550000000000 ] - [ 0.0029180200000000, 0.0014791900000000, -0.0007934300000000 ] - [ -0.0038322600000000, -0.0030786900000000, -0.0015502700000000 ] - [ -0.0020644000000000, -0.0004694500000000, -0.0001321600000000 ] - [ -0.0032864900000000, 0.0058472700000000, 0.0006408600000000 ] - [ -0.0024580500000000, 0.0006230000000000, 0.0020407800000000 ] - [ -0.0023992400000000, -0.0008888300000000, 0.0027000600000000 ] - [ -0.0026673800000000, -0.0003752700000000, 0.0025866700000000 ] - [ 0.0027847800000000, 0.0012827600000000, 0.0039805800000000 ] - [ -0.0021273600000000, 0.0005402800000000, 0.0000214200000000 ] - [ -0.0003697300000000, 0.0001274900000000, 0.0002631200000000 ] - [ 0.0001408000000000, 0.0001588100000000, -0.0001324900000000 ] - [ 0.0000796200000000, 0.0003452700000000, 0.0000824700000000 ] - [ 0.0000170300000000, -0.0001696900000000, -0.0000703800000000 ] - [ 0.0008662400000000, -0.0007599800000000, 0.0009657000000000 ] - [ 0.0009166900000000, 0.0012589000000000, 0.0009552200000000 ] - [ 0.0007489100000000, -0.0017996000000000, 0.0030516500000000 ] - [ 0.0015848100000000, -0.0010244100000000, 0.0020713100000000 ] - [ -0.0000972800000000, -0.0003431900000000, 0.0001358100000000 ] - [ -0.0001323100000000, -0.0001904200000000, 0.0001652800000000 ] - [ -0.0006991400000000, 0.0011405000000000, -0.0008816600000000 ] - [ -0.0009652600000000, 0.0013184900000000, -0.0008812200000000 ] - [ 0.0022146200000000, 0.0003258600000000, 0.0002103300000000 ] - [ 0.0021752300000000, 0.0004423700000000, 0.0001990100000000 ] - [ -0.0002548300000000, 0.0005593400000000, 0.0003286500000000 ] - [ -0.0000339900000000, 0.0000332000000000, 0.0000291800000000 ] - [ -0.0007781400000000, -0.0012731600000000, -0.0008792600000000 ] - [ -0.0008199200000000, -0.0012228200000000, -0.0008749300000000 ] - [ 0.0021484400000000, -0.0003568600000000, 0.0002987200000000 ] - [ 0.0021884400000000, -0.0005328800000000, 0.0001169200000000 ] - [ 0.0026730100000000, -0.0007457800000000, -0.0020044100000000 ] - [ 0.0025699500000000, -0.0006675400000000, -0.0019472400000000 ] - [ 0.0026774300000000, 0.0005583400000000, -0.0021269200000000 ] - [ 0.0026784200000000, 0.0007936700000000, -0.0019586300000000 ] - [ -0.0021408700000000, -0.0007318400000000, -0.0000004800000000 ] - [ -0.0022082200000000, -0.0004553000000000, -0.0002285700000000 ] - [ -0.0023862700000000, 0.0004736500000000, 0.0018267600000000 ] - [ -0.0026111700000000, 0.0006441900000000, 0.0019399700000000 ] - [ -0.0025756300000000, -0.0006730100000000, 0.0019654900000000 ] - [ -0.0025928200000000, -0.0007555100000000, 0.0019355700000000 ] - [ -0.0022142400000000, 0.0003692800000000, -0.0002304700000000 ] - [ -0.0021832600000000, 0.0004385500000000, -0.0002128700000000 ] - [ 0.0001156400000000, -0.0001799900000000, -0.0002947200000000 ] - [ 0.0000606000000000, 0.0001230700000000, -0.0002048600000000 ] - [ 0.0000843900000000, -0.0002486000000000, -0.0001474400000000 ] - [ 0.0001383200000000, -0.0002607900000000, -0.0001467700000000 ] - [ 0.0010287100000000, 0.0010307800000000, 0.0009199300000000 ] - [ 0.0007841600000000, 0.0011766600000000, 0.0008425000000000 ] - [ 0.0008842400000000, -0.0012241900000000, 0.0009093300000000 ] - [ 0.0007602600000000, -0.0012472300000000, 0.0008642400000000 ]- atom: 61 displacement: [ -0.0099999564476836, 0.0000000000000000, 0.0000295134618720 ] forces: - [ 0.0001725900000000, -0.0006248900000000, -0.0001168300000000 ] - [ -0.0000731900000000, -0.0005967500000000, 0.0000814000000000 ] - [ 0.0007091600000000, 0.0003418200000000, -0.0005980600000000 ] - [ -0.0001548800000000, -0.0000271300000000, -0.0000831000000000 ] - [ -0.0004032900000000, -0.0000654000000000, -0.0003522800000000 ] - [ 0.0002185900000000, 0.0000577200000000, -0.0000095100000000 ] - [ 0.0001417900000000, 0.0002467700000000, 0.0000961700000000 ] - [ -0.0001589600000000, 0.0004619400000000, -0.0002719600000000 ] - [ 0.0005207700000000, 0.0001665900000000, -0.0005228900000000 ] - [ -0.0000940800000000, 0.0004577100000000, 0.0000095200000000 ] - [ 0.0001560300000000, 0.0013891100000000, 0.0002334200000000 ] - [ 0.0000359500000000, -0.0000048200000000, -0.0000150700000000 ] - [ -0.0001572000000000, -0.0010605300000000, 0.0005371400000000 ] - [ 0.0000445800000000, -0.0003837400000000, 0.0000741000000000 ] - [ -0.0000169500000000, -0.0002187700000000, -0.0000018300000000 ] - [ 0.0000148000000000, -0.0001713100000000, 0.0000178500000000 ] - [ 0.0000816500000000, -0.0000742300000000, -0.0000062800000000 ] - [ -0.0001794900000000, -0.0001609400000000, -0.0001121700000000 ] - [ -0.0000493300000000, 0.0000990000000000, 0.0000332900000000 ] - [ 0.0000145800000000, 0.0001246500000000, -0.0000112900000000 ] - [ -0.0001050200000000, 0.0003318600000000, 0.0000462600000000 ] - [ 0.0000454700000000, 0.0005225500000000, 0.0000558900000000 ] - [ -0.0000207100000000, 0.0001167700000000, -0.0000111600000000 ] - [ 0.0000194300000000, -0.0000439600000000, 0.0000489300000000 ] - [ -0.0042868100000000, -0.0026637100000000, 0.0034093200000000 ] - [ 0.0004877500000000, -0.0005696800000000, 0.0003808100000000 ] - [ -0.0107596500000000, 0.0009253300000000, 0.0005648000000000 ] - [ 0.0001409500000000, 0.0004842600000000, 0.0004686100000000 ] - [ 0.0000713200000000, -0.0008529900000000, -0.0001111400000000 ] - [ -0.0000117600000000, -0.0006005200000000, -0.0000353700000000 ] - [ 0.0001634200000000, 0.0004718300000000, 0.0000420200000000 ] - [ -0.0000819100000000, 0.0004788800000000, -0.0000724000000000 ] - [ 0.0008095200000000, 0.0024823000000000, 0.0019213800000000 ] - [ 0.0012342900000000, 0.0002007100000000, -0.0003738200000000 ] - [ -0.0010259800000000, -0.0020785400000000, 0.0008566700000000 ] - [ 0.0015617300000000, -0.0005698500000000, -0.0006993900000000 ] - [ -0.0603239900000000, 0.0269337300000000, 0.0358037600000000 ] - [ -0.0014604400000000, 0.0007626600000000, 0.0007297100000000 ] - [ -0.0009075400000000, -0.0000803900000000, 0.0013126500000000 ] - [ -0.0013723200000000, -0.0009309400000000, 0.0013177400000000 ] - [ 0.0014155100000000, 0.0004180800000000, -0.0007655400000000 ] - [ 0.0014962000000000, 0.0004345200000000, -0.0007083500000000 ] - [ 0.0014106000000000, -0.0009398500000000, -0.0008338800000000 ] - [ 0.0014387400000000, -0.0005719600000000, -0.0008103600000000 ] - [ -0.0014633700000000, 0.0002839800000000, 0.0007600700000000 ] - [ -0.0014632300000000, 0.0005032900000000, 0.0007644000000000 ] - [ -0.0015208500000000, 0.0000069300000000, 0.0009669000000000 ] - [ -0.0013231500000000, -0.0007207300000000, 0.0006708600000000 ] - [ 0.0022778300000000, 0.0028323100000000, 0.0023052700000000 ] - [ -0.0001600300000000, -0.0002465800000000, 0.0001496700000000 ] - [ 0.0001133700000000, 0.0021968200000000, -0.0018739100000000 ] - [ -0.0011531900000000, 0.0012602200000000, -0.0009082800000000 ] - [ 0.0037377600000000, -0.0007711100000000, 0.0061627300000000 ] - [ 0.0020676400000000, 0.0003934800000000, 0.0003510400000000 ] - [ -0.0000913700000000, -0.0001362700000000, 0.0000748500000000 ] - [ -0.0001240200000000, 0.0003665200000000, 0.0000747100000000 ] - [ -0.0129510300000000, 0.0005720600000000, 0.0011636200000000 ] - [ -0.0008170900000000, -0.0012643500000000, -0.0009432800000000 ] - [ 0.0014871400000000, -0.0009700500000000, 0.0001947900000000 ] - [ 0.0022421900000000, -0.0004948700000000, -0.0000803500000000 ] - [ 0.0908034200000000, -0.0285408800000000, -0.0461920700000000 ] - [ 0.0024354200000000, -0.0006021900000000, -0.0021281700000000 ] - [ 0.0022754100000000, 0.0007813300000000, -0.0023408300000000 ] - [ 0.0022704600000000, -0.0001721600000000, -0.0030984800000000 ] - [ -0.0005094300000000, 0.0021659500000000, 0.0011491400000000 ] - [ -0.0023056200000000, -0.0004488000000000, -0.0002538500000000 ] - [ -0.0019261900000000, -0.0045745600000000, 0.0032631700000000 ] - [ -0.0027257500000000, 0.0006773700000000, 0.0018633600000000 ] - [ -0.0027883500000000, -0.0004120500000000, 0.0012015900000000 ] - [ -0.0025138300000000, -0.0009232400000000, 0.0013155900000000 ] - [ -0.0072092800000000, -0.0003578800000000, -0.0044269700000000 ] - [ -0.0022463300000000, 0.0003772000000000, -0.0004098200000000 ] - [ 0.0005879400000000, 0.0001781100000000, -0.0005974700000000 ] - [ 0.0000741800000000, 0.0001449200000000, -0.0001977100000000 ] - [ 0.0001368400000000, -0.0006506000000000, -0.0004140300000000 ] - [ 0.0001964500000000, -0.0001352000000000, -0.0002607000000000 ] - [ 0.0007527400000000, 0.0031581400000000, 0.0007500700000000 ] - [ 0.0007036700000000, 0.0011138900000000, 0.0007749100000000 ] - [ 0.0008519900000000, -0.0005692900000000, -0.0013218700000000 ] - [ 0.0000222900000000, -0.0013484900000000, -0.0003594700000000 ] - [ -0.0001179300000000, 0.0000404000000000, 0.0001950100000000 ] - [ -0.0000823800000000, -0.0001118000000000, 0.0001662800000000 ] - [ -0.0009214800000000, 0.0012325400000000, -0.0008465000000000 ] - [ -0.0006544400000000, 0.0010532000000000, -0.0008480100000000 ] - [ 0.0021551100000000, 0.0005940200000000, 0.0001767900000000 ] - [ 0.0021948500000000, 0.0004769700000000, 0.0001894400000000 ] - [ 0.0000399800000000, -0.0002546600000000, 0.0000009400000000 ] - [ -0.0001818800000000, 0.0002733100000000, 0.0003043800000000 ] - [ -0.0008406600000000, -0.0010976200000000, -0.0008491500000000 ] - [ -0.0007991500000000, -0.0011476600000000, -0.0008526600000000 ] - [ 0.0022227000000000, -0.0005607600000000, 0.0000885300000000 ] - [ 0.0021819300000000, -0.0003840000000000, 0.0002724800000000 ] - [ 0.0025086300000000, -0.0005520600000000, -0.0018972300000000 ] - [ 0.0026131800000000, -0.0006308600000000, -0.0019543300000000 ] - [ 0.0025054000000000, 0.0007422600000000, -0.0017728500000000 ] - [ 0.0025056200000000, 0.0005066900000000, -0.0019440600000000 ] - [ -0.0022310400000000, -0.0001875800000000, -0.0003885900000000 ] - [ -0.0021620300000000, -0.0004630900000000, -0.0001585100000000 ] - [ -0.0027981300000000, 0.0008245700000000, 0.0020749700000000 ] - [ -0.0025717300000000, 0.0006554200000000, 0.0019624100000000 ] - [ -0.0026080800000000, -0.0006255600000000, 0.0019362800000000 ] - [ -0.0025923600000000, -0.0005436300000000, 0.0019677000000000 ] - [ -0.0021560900000000, 0.0005488900000000, -0.0001585500000000 ] - [ -0.0021872000000000, 0.0004805400000000, -0.0001753900000000 ] - [ 0.0000943900000000, 0.0004834300000000, -0.0000395100000000 ] - [ 0.0001544000000000, 0.0001819200000000, -0.0001251600000000 ] - [ 0.0001303500000000, -0.0000538000000000, -0.0001840200000000 ] - [ 0.0000763000000000, -0.0000401600000000, -0.0001848300000000 ] - [ 0.0005832900000000, 0.0013439800000000, 0.0008053300000000 ] - [ 0.0008347900000000, 0.0011953500000000, 0.0008860900000000 ] - [ 0.0007359100000000, -0.0011467100000000, 0.0008192400000000 ] - [ 0.0008612000000000, -0.0011246900000000, 0.0008652700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000931300000000, -0.0007529800000000, -0.0001069700000000 ] - [ -0.0000368000000000, -0.0006498400000000, 0.0000916200000000 ] - [ -0.0000920700000000, 0.0004697000000000, -0.0000057300000000 ] - [ -0.0000254400000000, -0.0000522900000000, -0.0001184500000000 ] - [ -0.0004498000000000, 0.0000867800000000, -0.0010127500000000 ] - [ -0.0000442300000000, 0.0001954900000000, 0.0001603600000000 ] - [ -0.0000904400000000, -0.0001019000000000, 0.0000171400000000 ] - [ -0.0000629500000000, 0.0003177300000000, -0.0000729600000000 ] - [ 0.0009291100000000, 0.0006062400000000, -0.0003334500000000 ] - [ 0.0000137700000000, 0.0006369200000000, 0.0000653300000000 ] - [ -0.0011288300000000, -0.0000335500000000, 0.0002459900000000 ] - [ 0.0000120200000000, 0.0000864600000000, -0.0001195300000000 ] - [ 0.0006098400000000, -0.0009269500000000, 0.0010458600000000 ] - [ 0.0000458200000000, -0.0003815700000000, -0.0000989100000000 ] - [ -0.0000354200000000, -0.0003892100000000, -0.0000503300000000 ] - [ -0.0000193600000000, -0.0002279300000000, 0.0000364600000000 ] - [ 0.0000286100000000, -0.0001456500000000, 0.0000194300000000 ] - [ 0.0000056500000000, -0.0001498100000000, -0.0001732200000000 ] - [ -0.0000325100000000, -0.0000544700000000, 0.0000525900000000 ] - [ 0.0000169200000000, 0.0000587300000000, -0.0000142800000000 ] - [ 0.0001256000000000, 0.0001386400000000, 0.0001620100000000 ] - [ -0.0000148400000000, 0.0003583100000000, -0.0000528600000000 ] - [ -0.0003538000000000, -0.0005528200000000, -0.0000508300000000 ] - [ -0.0000020000000000, -0.0000944200000000, 0.0000574600000000 ] - [ -0.0002978800000000, 0.0041785500000000, -0.0024725000000000 ] - [ 0.0000304700000000, -0.0002777000000000, -0.0002955000000000 ] - [ 0.0014756200000000, 0.0056711500000000, 0.0004255200000000 ] - [ 0.0001835800000000, 0.0009908700000000, 0.0000970800000000 ] - [ 0.0001362300000000, -0.0013342300000000, -0.0002925100000000 ] - [ 0.0000155900000000, -0.0008828500000000, 0.0001247700000000 ] - [ 0.0000298100000000, 0.0000472700000000, 0.0000139100000000 ] - [ -0.0001325800000000, 0.0002036900000000, -0.0001281100000000 ] - [ 0.0013445700000000, 0.0018794600000000, -0.0007645400000000 ] - [ 0.0015923500000000, 0.0008736200000000, -0.0012081500000000 ] - [ 0.0032174000000000, -0.0014360700000000, -0.0035703000000000 ] - [ 0.0013817900000000, -0.0007278200000000, -0.0007773800000000 ] - [ -0.0260588500000000, 0.0289756200000000, 0.0195995300000000 ] - [ -0.0014487100000000, 0.0010083200000000, 0.0005490800000000 ] - [ -0.0016399000000000, -0.0011101700000000, 0.0005677900000000 ] - [ -0.0010927100000000, -0.0010831200000000, 0.0014069000000000 ] - [ 0.0014635500000000, -0.0002081200000000, -0.0008373900000000 ] - [ 0.0014704600000000, 0.0001792200000000, -0.0007509200000000 ] - [ 0.0020512600000000, -0.0006824200000000, -0.0003969900000000 ] - [ 0.0014616300000000, -0.0005576500000000, -0.0008549700000000 ] - [ -0.0014150900000000, -0.0000462500000000, 0.0007195000000000 ] - [ -0.0014740500000000, 0.0002516100000000, 0.0007835800000000 ] - [ -0.0013370500000000, -0.0011180600000000, 0.0008908900000000 ] - [ -0.0012003900000000, -0.0008240800000000, 0.0004243900000000 ] - [ -0.0054517400000000, 0.0054386800000000, 0.0062938300000000 ] - [ -0.0001493900000000, -0.0004225300000000, 0.0001726300000000 ] - [ -0.0002501600000000, 0.0019331900000000, -0.0013690200000000 ] - [ -0.0008246300000000, 0.0012345900000000, -0.0006572600000000 ] - [ 0.0029030600000000, -0.0029327300000000, 0.0006330700000000 ] - [ 0.0022100100000000, 0.0002390300000000, 0.0004594500000000 ] - [ -0.0000734700000000, 0.0002515000000000, 0.0002148000000000 ] - [ -0.0001822100000000, 0.0003222200000000, 0.0000815100000000 ] - [ -0.0050734500000000, -0.0044173900000000, -0.0007744300000000 ] - [ -0.0008243400000000, -0.0013260900000000, -0.0008489300000000 ] - [ 0.0025310100000000, -0.0001314800000000, -0.0000006900000000 ] - [ 0.0020984000000000, -0.0005775900000000, -0.0000434400000000 ] - [ 0.0305854200000000, -0.0485341900000000, -0.0205959200000000 ] - [ 0.0025440000000000, -0.0007652500000000, -0.0018630500000000 ] - [ 0.0017635600000000, 0.0009986500000000, -0.0025043300000000 ] - [ 0.0027260400000000, 0.0009984700000000, -0.0012843800000000 ] - [ -0.0029881100000000, 0.0002636000000000, 0.0013451500000000 ] - [ -0.0022125700000000, -0.0004914000000000, -0.0002086500000000 ] - [ 0.0026655800000000, 0.0116820600000000, -0.0008555800000000 ] - [ -0.0026184600000000, 0.0006529900000000, 0.0019949900000000 ] - [ -0.0023524900000000, -0.0012029500000000, 0.0022624200000000 ] - [ -0.0028670400000000, -0.0013711400000000, 0.0017125100000000 ] - [ -0.0017572400000000, -0.0015049400000000, -0.0001266700000000 ] - [ -0.0023781000000000, 0.0002053800000000, -0.0004330100000000 ] - [ -0.0000775400000000, 0.0004772500000000, 0.0003237500000000 ] - [ 0.0001273700000000, 0.0002296300000000, -0.0001666900000000 ] - [ 0.0003630200000000, -0.0008456400000000, 0.0001358300000000 ] - [ 0.0001465900000000, -0.0005457400000000, -0.0001840100000000 ] - [ 0.0000264200000000, 0.0026101100000000, 0.0010851500000000 ] - [ 0.0008306400000000, 0.0012153200000000, 0.0008633300000000 ] - [ 0.0000342600000000, -0.0018001900000000, 0.0004703600000000 ] - [ 0.0006504000000000, -0.0015069400000000, 0.0008714500000000 ] - [ -0.0000218400000000, 0.0003003900000000, 0.0002024900000000 ] - [ -0.0000689100000000, 0.0000847200000000, 0.0001926700000000 ] - [ -0.0009195100000000, 0.0013070900000000, -0.0007942300000000 ] - [ -0.0008886800000000, 0.0013517300000000, -0.0010307200000000 ] - [ 0.0020998800000000, 0.0007320500000000, 0.0001274500000000 ] - [ 0.0021595700000000, 0.0005909200000000, 0.0001459000000000 ] - [ -0.0001295200000000, 0.0006441100000000, -0.0001102500000000 ] - [ -0.0002946800000000, 0.0003207000000000, 0.0005257700000000 ] - [ -0.0008630400000000, -0.0009261600000000, -0.0008017800000000 ] - [ -0.0007987200000000, -0.0010483300000000, -0.0008236800000000 ] - [ 0.0022776500000000, -0.0002693500000000, -0.0000108400000000 ] - [ 0.0021882600000000, -0.0002797300000000, 0.0003872500000000 ] - [ 0.0024945700000000, -0.0003642500000000, -0.0018751500000000 ] - [ 0.0025734600000000, -0.0005370600000000, -0.0019462200000000 ] - [ 0.0024496600000000, 0.0009089200000000, -0.0015924400000000 ] - [ 0.0026828800000000, 0.0009089100000000, -0.0020844700000000 ] - [ -0.0023422200000000, -0.0002260900000000, -0.0004805700000000 ] - [ -0.0021800900000000, -0.0004204700000000, -0.0000976200000000 ] - [ -0.0027661700000000, 0.0008714200000000, 0.0020052300000000 ] - [ -0.0025969100000000, 0.0006727200000000, 0.0019564600000000 ] - [ -0.0025680200000000, -0.0004935700000000, 0.0019288700000000 ] - [ -0.0024854400000000, -0.0002598900000000, 0.0019259800000000 ] - [ -0.0021233500000000, 0.0007624100000000, -0.0000932100000000 ] - [ -0.0021547800000000, 0.0006292200000000, -0.0001732900000000 ] - [ 0.0000715600000000, 0.0002844700000000, -0.0003125400000000 ] - [ 0.0001389300000000, 0.0001772500000000, -0.0000356100000000 ] - [ 0.0000302400000000, 0.0003987900000000, -0.0001964300000000 ] - [ 0.0000463500000000, 0.0001439400000000, -0.0001561900000000 ] - [ 0.0001805900000000, 0.0016638600000000, 0.0007029500000000 ] - [ 0.0008381300000000, 0.0012046100000000, 0.0008981500000000 ] - [ 0.0008018000000000, -0.0009909700000000, 0.0008049400000000 ] - [ 0.0007943900000000, -0.0009312800000000, 0.0008093400000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000943700000000, -0.0002356600000000, 0.0001068600000000 ] - [ 0.0000370200000000, -0.0003392500000000, -0.0000911400000000 ] - [ 0.0000913400000000, -0.0007679100000000, 0.0000049400000000 ] - [ 0.0000249200000000, -0.0002495700000000, 0.0001209000000000 ] - [ 0.0004518500000000, -0.0000881800000000, 0.0010180600000000 ] - [ 0.0000442300000000, -0.0001962700000000, -0.0001603800000000 ] - [ 0.0000976200000000, 0.0003920900000000, -0.0000205500000000 ] - [ 0.0000627500000000, -0.0000171700000000, 0.0000735300000000 ] - [ -0.0009343000000000, 0.0003818100000000, 0.0003332500000000 ] - [ -0.0000140300000000, 0.0003517200000000, -0.0000648400000000 ] - [ 0.0011217700000000, 0.0000074800000000, -0.0002557100000000 ] - [ -0.0000119100000000, -0.0000873400000000, 0.0001205300000000 ] - [ -0.0006148300000000, -0.0000603700000000, -0.0010525300000000 ] - [ -0.0000458400000000, -0.0006088900000000, 0.0000995800000000 ] - [ 0.0000360500000000, 0.0000896700000000, 0.0000501700000000 ] - [ 0.0000193700000000, -0.0000725200000000, -0.0000362200000000 ] - [ -0.0000291300000000, 0.0001457600000000, -0.0000190000000000 ] - [ -0.0000044200000000, 0.0001527000000000, 0.0001747700000000 ] - [ 0.0000327100000000, 0.0003551600000000, -0.0000531200000000 ] - [ -0.0000170500000000, 0.0002418400000000, 0.0000146300000000 ] - [ -0.0001242700000000, 0.0008509400000000, -0.0001627100000000 ] - [ 0.0000149000000000, 0.0006318300000000, 0.0000530700000000 ] - [ 0.0003524900000000, 0.0005503500000000, 0.0000485100000000 ] - [ 0.0000020500000000, 0.0000946300000000, -0.0000571200000000 ] - [ 0.0002606500000000, -0.0052997200000000, 0.0023077000000000 ] - [ -0.0000279400000000, -0.0009178600000000, 0.0002955400000000 ] - [ -0.0013714400000000, -0.0044218200000000, -0.0003658200000000 ] - [ -0.0001827900000000, 0.0002035300000000, -0.0000967200000000 ] - [ -0.0001373300000000, 0.0001405000000000, 0.0002921000000000 ] - [ -0.0000153200000000, -0.0003116500000000, -0.0001244100000000 ] - [ -0.0000299000000000, 0.0011492100000000, -0.0000145200000000 ] - [ 0.0001334700000000, 0.0009923200000000, 0.0001298200000000 ] - [ 0.0015652000000000, -0.0007728400000000, -0.0007861700000000 ] - [ 0.0013234600000000, 0.0002408600000000, -0.0003412900000000 ] - [ -0.0003065200000000, 0.0003687800000000, 0.0019966000000000 ] - [ 0.0015257900000000, -0.0003915300000000, -0.0007694800000000 ] - [ 0.0236443500000000, -0.0279339600000000, -0.0185218500000000 ] - [ -0.0014578000000000, 0.0001105100000000, 0.0009981700000000 ] - [ -0.0012639300000000, -0.0000010700000000, 0.0009790900000000 ] - [ -0.0018142700000000, -0.0000299300000000, 0.0001403600000000 ] - [ 0.0014433900000000, 0.0013219300000000, -0.0007114600000000 ] - [ 0.0014367500000000, 0.0009393600000000, -0.0007965800000000 ] - [ 0.0008523900000000, -0.0004398700000000, -0.0011533800000000 ] - [ 0.0014453000000000, -0.0005622000000000, -0.0006910900000000 ] - [ -0.0014916500000000, 0.0011610900000000, 0.0008268700000000 ] - [ -0.0014322600000000, 0.0008628300000000, 0.0007632900000000 ] - [ -0.0015698300000000, -0.0000035200000000, 0.0006552900000000 ] - [ -0.0017081200000000, -0.0002942200000000, 0.0011246300000000 ] - [ 0.0053293900000000, -0.0058820900000000, -0.0060651300000000 ] - [ -0.0000651000000000, 0.0001181000000000, 0.0001580600000000 ] - [ -0.0013690500000000, 0.0004388900000000, -0.0003540500000000 ] - [ -0.0007950800000000, 0.0011403700000000, -0.0010719400000000 ] - [ 0.0014687600000000, 0.0038708700000000, -0.0002478700000000 ] - [ 0.0021638800000000, 0.0006786400000000, -0.0000745000000000 ] - [ -0.0001414600000000, 0.0000518700000000, 0.0001175900000000 ] - [ -0.0000321600000000, -0.0000176400000000, 0.0002494100000000 ] - [ 0.0034420200000000, 0.0020836400000000, -0.0009437400000000 ] - [ -0.0007921600000000, -0.0010478500000000, -0.0008816900000000 ] - [ 0.0018337500000000, -0.0007886200000000, 0.0003896100000000 ] - [ 0.0022757000000000, -0.0003406300000000, 0.0004269100000000 ] - [ -0.0261179000000000, 0.0471164500000000, 0.0174311800000000 ] - [ 0.0026359400000000, -0.0005342600000000, -0.0020368400000000 ] - [ 0.0034162100000000, 0.0003008700000000, -0.0013923200000000 ] - [ 0.0024507700000000, 0.0003002900000000, -0.0026195300000000 ] - [ -0.0013945600000000, -0.0011811400000000, -0.0017190700000000 ] - [ -0.0021616700000000, -0.0004266000000000, -0.0001763200000000 ] - [ -0.0077400500000000, -0.0102272200000000, 0.0046902300000000 ] - [ -0.0025626000000000, 0.0006459100000000, 0.0019050500000000 ] - [ -0.0028288400000000, -0.0000997600000000, 0.0016405500000000 ] - [ -0.0023156800000000, 0.0000695300000000, 0.0021871100000000 ] - [ -0.0026007300000000, 0.0024240400000000, -0.0002434000000000 ] - [ -0.0019976800000000, 0.0007111600000000, 0.0000463100000000 ] - [ 0.0002916500000000, -0.0001850000000000, -0.0006518800000000 ] - [ 0.0000868500000000, 0.0000747600000000, -0.0001647600000000 ] - [ -0.0001501400000000, 0.0005429200000000, -0.0004676700000000 ] - [ 0.0000669400000000, 0.0002426600000000, -0.0001469500000000 ] - [ 0.0015825100000000, -0.0002156000000000, 0.0006466600000000 ] - [ 0.0007853700000000, 0.0011581300000000, 0.0008665100000000 ] - [ 0.0015688300000000, -0.0005675800000000, 0.0012575000000000 ] - [ 0.0009655200000000, -0.0008662300000000, 0.0008605500000000 ] - [ -0.0001922400000000, -0.0006080700000000, 0.0001284900000000 ] - [ -0.0001454500000000, -0.0003908100000000, 0.0001378700000000 ] - [ -0.0006962300000000, 0.0010665700000000, -0.0009362400000000 ] - [ -0.0007279000000000, 0.0010225100000000, -0.0006992900000000 ] - [ 0.0022746700000000, 0.0001855000000000, 0.0002568200000000 ] - [ 0.0022147300000000, 0.0003266000000000, 0.0002385100000000 ] - [ -0.0000850800000000, -0.0003385500000000, 0.0004432500000000 ] - [ 0.0000814500000000, -0.0000162900000000, -0.0001962800000000 ] - [ -0.0007519400000000, -0.0014485000000000, -0.0009276900000000 ] - [ -0.0008175200000000, -0.0013267000000000, -0.0009070900000000 ] - [ 0.0020962000000000, -0.0006484800000000, 0.0003968200000000 ] - [ 0.0021859200000000, -0.0006387900000000, -0.0000044000000000 ] - [ 0.0026859500000000, -0.0009356000000000, -0.0020246000000000 ] - [ 0.0026078700000000, -0.0007632200000000, -0.0019548600000000 ] - [ 0.0027327600000000, 0.0003894500000000, -0.0023089600000000 ] - [ 0.0024977700000000, 0.0003897100000000, -0.0018146600000000 ] - [ -0.0020314600000000, -0.0006919800000000, 0.0000977500000000 ] - [ -0.0021941500000000, -0.0004973700000000, -0.0002879300000000 ] - [ -0.0024141800000000, 0.0004281500000000, 0.0018958800000000 ] - [ -0.0025841500000000, 0.0006268300000000, 0.0019434900000000 ] - [ -0.0026130100000000, -0.0008068700000000, 0.0019707000000000 ] - [ -0.0026950300000000, -0.0010394900000000, 0.0019731200000000 ] - [ -0.0022509600000000, 0.0001557100000000, -0.0002903700000000 ] - [ -0.0022192500000000, 0.0002882000000000, -0.0002111900000000 ] - [ 0.0001437500000000, 0.0000230900000000, -0.0000168000000000 ] - [ 0.0000752500000000, 0.0001273500000000, -0.0002965400000000 ] - [ 0.0001837200000000, -0.0007044900000000, -0.0001335000000000 ] - [ 0.0001685400000000, -0.0004512500000000, -0.0001752600000000 ] - [ 0.0014362400000000, 0.0007115600000000, 0.0010276200000000 ] - [ 0.0007780800000000, 0.0011692700000000, 0.0008315400000000 ] - [ 0.0008144200000000, -0.0013838900000000, 0.0009254600000000 ] - [ 0.0008213600000000, -0.0014426700000000, 0.0009205600000000 ]- atom: 61 displacement: [ -0.0046190628057850, 0.0000000000000000, 0.0088692873894250 ] forces: - [ 0.0000281600000000, -0.0007078400000000, -0.0000013600000000 ] - [ 0.0000493900000000, -0.0004252700000000, -0.0001243800000000 ] - [ 0.0006647800000000, 0.0004846200000000, 0.0001717600000000 ] - [ 0.0001366500000000, -0.0002904100000000, -0.0004138500000000 ] - [ -0.0003813400000000, -0.0004908900000000, -0.0005982500000000 ] - [ 0.0000781300000000, 0.0002021300000000, 0.0000191000000000 ] - [ 0.0002131200000000, -0.0000096800000000, -0.0002562900000000 ] - [ -0.0001370200000000, 0.0005288700000000, -0.0011589100000000 ] - [ 0.0005150400000000, 0.0002446900000000, -0.0001965000000000 ] - [ 0.0001043300000000, 0.0006843200000000, -0.0002733300000000 ] - [ 0.0000381500000000, 0.0009033200000000, 0.0009860100000000 ] - [ -0.0000426600000000, 0.0000946200000000, -0.0003272800000000 ] - [ -0.0005084600000000, -0.0000971900000000, 0.0007415900000000 ] - [ 0.0000215600000000, -0.0004989600000000, -0.0001845200000000 ] - [ -0.0000388000000000, -0.0002321800000000, 0.0000524300000000 ] - [ 0.0000382500000000, -0.0001477000000000, -0.0000468100000000 ] - [ -0.0000297100000000, 0.0000797800000000, 0.0000352500000000 ] - [ -0.0000525700000000, -0.0002446200000000, -0.0000989300000000 ] - [ -0.0000789700000000, 0.0001136900000000, 0.0001077600000000 ] - [ 0.0000387500000000, 0.0001197700000000, -0.0000636400000000 ] - [ -0.0001037300000000, 0.0004544500000000, 0.0002657000000000 ] - [ -0.0000011600000000, 0.0004210800000000, -0.0001259500000000 ] - [ 0.0000802100000000, 0.0000116000000000, 0.0001761000000000 ] - [ -0.0000212900000000, 0.0000241900000000, -0.0001355000000000 ] - [ -0.0032494200000000, -0.0018565900000000, 0.0115644800000000 ] - [ -0.0004272300000000, -0.0009812600000000, -0.0003801800000000 ] - [ -0.0064169200000000, -0.0005973500000000, 0.0031055200000000 ] - [ -0.0002507000000000, 0.0004283200000000, -0.0007487300000000 ] - [ 0.0001362700000000, -0.0009355100000000, -0.0000328800000000 ] - [ -0.0000519300000000, -0.0005050800000000, -0.0002360800000000 ] - [ 0.0002239000000000, 0.0005373800000000, 0.0002237000000000 ] - [ -0.0001499000000000, 0.0004769100000000, -0.0002305200000000 ] - [ 0.0005797000000000, 0.0011647900000000, 0.0005816500000000 ] - [ -0.0009806200000000, 0.0010183800000000, -0.0005044100000000 ] - [ -0.0007816000000000, -0.0024270600000000, 0.0011843500000000 ] - [ 0.0012729500000000, -0.0004191900000000, -0.0015047500000000 ] - [ -0.0612689500000000, 0.0300031900000000, 0.0572763200000000 ] - [ -0.0015974400000000, 0.0008197500000000, 0.0001542900000000 ] - [ -0.0015800100000000, -0.0010522600000000, 0.0009183400000000 ] - [ -0.0017620800000000, -0.0002494500000000, -0.0000399500000000 ] - [ 0.0013959000000000, 0.0005943900000000, -0.0007565400000000 ] - [ 0.0014737900000000, 0.0003917200000000, -0.0007488400000000 ] - [ 0.0017139200000000, -0.0006017800000000, -0.0004615800000000 ] - [ 0.0014145300000000, -0.0006247800000000, -0.0009725200000000 ] - [ -0.0014331800000000, 0.0002961600000000, 0.0008500600000000 ] - [ -0.0015061000000000, 0.0004666400000000, 0.0006256400000000 ] - [ -0.0016311300000000, 0.0005512500000000, 0.0011600900000000 ] - [ -0.0013553800000000, -0.0010008400000000, 0.0006237900000000 ] - [ -0.0005803900000000, 0.0038334700000000, -0.0000186900000000 ] - [ -0.0000944500000000, -0.0001931500000000, 0.0003542200000000 ] - [ -0.0008994900000000, 0.0007235900000000, -0.0003681700000000 ] - [ -0.0009192700000000, 0.0013774100000000, -0.0007721700000000 ] - [ -0.0018300200000000, -0.0005338100000000, 0.0103358500000000 ] - [ 0.0021412000000000, 0.0002294800000000, 0.0008701500000000 ] - [ -0.0001041600000000, 0.0003449800000000, 0.0000745000000000 ] - [ 0.0000111300000000, -0.0000925300000000, 0.0002916500000000 ] - [ -0.0077157500000000, -0.0004725600000000, -0.0034765700000000 ] - [ -0.0007169100000000, -0.0010958300000000, -0.0005433500000000 ] - [ 0.0028159300000000, 0.0001969100000000, -0.0005458300000000 ] - [ 0.0022613700000000, -0.0004232100000000, 0.0004951000000000 ] - [ 0.0820573000000000, -0.0297176000000000, -0.0808412700000000 ] - [ 0.0026759600000000, -0.0005501000000000, -0.0016247700000000 ] - [ 0.0034630700000000, 0.0001202100000000, -0.0012988900000000 ] - [ 0.0027863900000000, 0.0007557000000000, -0.0016565900000000 ] - [ -0.0019371200000000, 0.0029304700000000, 0.0011696700000000 ] - [ -0.0021960700000000, -0.0006945400000000, 0.0004383600000000 ] - [ -0.0034522500000000, -0.0042275500000000, 0.0009272000000000 ] - [ -0.0025707800000000, 0.0007014700000000, 0.0023142400000000 ] - [ -0.0020160800000000, -0.0008112000000000, 0.0017857700000000 ] - [ -0.0019878500000000, -0.0005638000000000, 0.0020994800000000 ] - [ -0.0007944500000000, -0.0003489900000000, -0.0023991500000000 ] - [ -0.0013423200000000, 0.0011496500000000, 0.0010954700000000 ] - [ 0.0005546400000000, -0.0000042200000000, -0.0006699800000000 ] - [ 0.0001572300000000, 0.0001561600000000, 0.0000128900000000 ] - [ 0.0002134400000000, -0.0001754000000000, -0.0003122000000000 ] - [ 0.0006290300000000, -0.0008272200000000, -0.0000856400000000 ] - [ 0.0008012000000000, 0.0027413900000000, -0.0007280600000000 ] - [ 0.0009006800000000, 0.0012921500000000, 0.0012254100000000 ] - [ 0.0036736800000000, -0.0021447900000000, 0.0013631900000000 ] - [ 0.0003701200000000, -0.0013080500000000, 0.0002809100000000 ] - [ -0.0001096400000000, 0.0000420400000000, 0.0001117600000000 ] - [ -0.0000887700000000, -0.0000838000000000, 0.0002649500000000 ] - [ -0.0008852100000000, 0.0013390100000000, -0.0008454700000000 ] - [ -0.0006573500000000, 0.0008802000000000, -0.0008234900000000 ] - [ 0.0021513400000000, 0.0006096900000000, 0.0000659200000000 ] - [ 0.0022020000000000, 0.0004550100000000, 0.0002962900000000 ] - [ 0.0001513600000000, -0.0006075700000000, -0.0002328600000000 ] - [ -0.0002033700000000, 0.0004815700000000, 0.0003344200000000 ] - [ -0.0008674600000000, -0.0011375900000000, -0.0009328500000000 ] - [ -0.0007614700000000, -0.0011294400000000, -0.0007683100000000 ] - [ 0.0022261400000000, -0.0006956800000000, -0.0001357300000000 ] - [ 0.0022009200000000, -0.0002792000000000, 0.0004114300000000 ] - [ 0.0025036800000000, -0.0005382600000000, -0.0019813300000000 ] - [ 0.0026021500000000, -0.0006363700000000, -0.0018458900000000 ] - [ 0.0025427600000000, 0.0008103000000000, -0.0017815100000000 ] - [ 0.0023915400000000, 0.0002638400000000, -0.0018593200000000 ] - [ -0.0022553200000000, -0.0002586700000000, -0.0005419300000000 ] - [ -0.0021689000000000, -0.0004711700000000, -0.0000155200000000 ] - [ -0.0027938500000000, 0.0007780200000000, 0.0019231800000000 ] - [ -0.0025893700000000, 0.0006568500000000, 0.0020916900000000 ] - [ -0.0025834500000000, -0.0006192300000000, 0.0019128000000000 ] - [ -0.0026032500000000, -0.0005792700000000, 0.0020042800000000 ] - [ -0.0021538600000000, 0.0004899200000000, -0.0002508900000000 ] - [ -0.0021878100000000, 0.0004753100000000, -0.0000675900000000 ] - [ 0.0000783900000000, 0.0002684100000000, -0.0002904500000000 ] - [ 0.0001427300000000, 0.0002234800000000, 0.0000266600000000 ] - [ 0.0001347400000000, -0.0001950700000000, -0.0002035000000000 ] - [ 0.0000759700000000, 0.0000055200000000, -0.0001544200000000 ] - [ 0.0003098500000000, 0.0014512800000000, 0.0006051100000000 ] - [ 0.0008571500000000, 0.0012245900000000, 0.0009900200000000 ] - [ 0.0007737600000000, -0.0011218100000000, 0.0008263300000000 ] - [ 0.0008303900000000, -0.0011905200000000, 0.0008720800000000 ]- atom: 61 displacement: [ 0.0046190628057850, 0.0000000000000000, -0.0088692873894250 ] forces: - [ -0.0000288200000000, -0.0002810700000000, 0.0000025200000000 ] - [ -0.0000488200000000, -0.0005638600000000, 0.0001231600000000 ] - [ -0.0006668500000000, -0.0007859800000000, -0.0001774700000000 ] - [ -0.0001367800000000, -0.0000116200000000, 0.0004148300000000 ] - [ 0.0003826900000000, 0.0004932700000000, 0.0005985600000000 ] - [ -0.0000776000000000, -0.0002003600000000, -0.0000191300000000 ] - [ -0.0002443700000000, 0.0003191400000000, 0.0002649900000000 ] - [ 0.0001402600000000, -0.0002350100000000, 0.0011642800000000 ] - [ -0.0005175200000000, 0.0007442600000000, 0.0001961100000000 ] - [ -0.0001037400000000, 0.0003062900000000, 0.0002727000000000 ] - [ -0.0000405700000000, -0.0009052100000000, -0.0009817800000000 ] - [ 0.0000421600000000, -0.0000931100000000, 0.0003262000000000 ] - [ 0.0005087300000000, -0.0008947100000000, -0.0007380200000000 ] - [ -0.0000217100000000, -0.0004905600000000, 0.0001834800000000 ] - [ 0.0000389900000000, -0.0000670000000000, -0.0000520300000000 ] - [ -0.0000381000000000, -0.0001517700000000, 0.0000469000000000 ] - [ 0.0000298300000000, -0.0000797400000000, -0.0000360500000000 ] - [ 0.0000523100000000, 0.0002458800000000, 0.0001005400000000 ] - [ 0.0000783200000000, 0.0001871900000000, -0.0001069300000000 ] - [ -0.0000385800000000, 0.0001808100000000, 0.0000633500000000 ] - [ 0.0001024100000000, 0.0005367300000000, -0.0002667000000000 ] - [ 0.0000016100000000, 0.0005689400000000, 0.0001268400000000 ] - [ -0.0000773700000000, -0.0000076200000000, -0.0001749100000000 ] - [ 0.0000207900000000, -0.0000240600000000, 0.0001353700000000 ] - [ 0.0031693900000000, 0.0008183900000000, -0.0118209600000000 ] - [ 0.0004255400000000, -0.0002224900000000, 0.0003851000000000 ] - [ 0.0064049900000000, 0.0017826900000000, -0.0030257800000000 ] - [ 0.0002484000000000, 0.0007658000000000, 0.0007451600000000 ] - [ -0.0001358600000000, -0.0002580100000000, 0.0000331400000000 ] - [ 0.0000518700000000, -0.0006875300000000, 0.0002349000000000 ] - [ -0.0002228000000000, 0.0006599400000000, -0.0002219500000000 ] - [ 0.0001494300000000, 0.0007197200000000, 0.0002296600000000 ] - [ 0.0023288200000000, -0.0000521300000000, -0.0021461400000000 ] - [ 0.0038855000000000, 0.0000962800000000, -0.0010197400000000 ] - [ 0.0036613600000000, 0.0013286100000000, -0.0027144200000000 ] - [ 0.0016333500000000, -0.0006989300000000, -0.0000437400000000 ] - [ 0.0610645700000000, -0.0307840900000000, -0.0577908200000000 ] - [ -0.0013115500000000, 0.0003011700000000, 0.0013914200000000 ] - [ -0.0013195800000000, -0.0000600100000000, 0.0006307100000000 ] - [ -0.0011516400000000, -0.0008685700000000, 0.0015847100000000 ] - [ 0.0015098700000000, 0.0005289900000000, -0.0007913100000000 ] - [ 0.0014326400000000, 0.0007250300000000, -0.0007973200000000 ] - [ 0.0011913500000000, -0.0005197500000000, -0.0010867700000000 ] - [ 0.0014905900000000, -0.0004908000000000, -0.0005773000000000 ] - [ -0.0014729800000000, 0.0008188200000000, 0.0006988200000000 ] - [ -0.0013999100000000, 0.0006468500000000, 0.0009210400000000 ] - [ -0.0012750700000000, -0.0016640900000000, 0.0003891900000000 ] - [ -0.0015512500000000, -0.0001174300000000, 0.0009245800000000 ] - [ 0.0003926100000000, -0.0042160200000000, 0.0003493600000000 ] - [ -0.0001200000000000, -0.0001109200000000, -0.0000228500000000 ] - [ -0.0007209200000000, 0.0016378800000000, -0.0013530300000000 ] - [ -0.0007017600000000, 0.0009996700000000, -0.0009586300000000 ] - [ 0.0063141200000000, 0.0014685400000000, -0.0101918000000000 ] - [ 0.0022322900000000, 0.0006869000000000, -0.0004831200000000 ] - [ -0.0001120600000000, -0.0000407100000000, 0.0002555800000000 ] - [ -0.0002248100000000, 0.0003962600000000, 0.0000402500000000 ] - [ 0.0061370500000000, -0.0019121500000000, 0.0017985500000000 ] - [ -0.0008980000000000, -0.0012774000000000, -0.0011854000000000 ] - [ 0.0015520100000000, -0.0011147600000000, 0.0009263100000000 ] - [ 0.0021127500000000, -0.0004926300000000, -0.0001077000000000 ] - [ -0.0796515300000000, 0.0302238100000000, 0.0792748900000000 ] - [ 0.0025057800000000, -0.0007495400000000, -0.0022747100000000 ] - [ 0.0017159600000000, 0.0011805500000000, -0.0026003600000000 ] - [ 0.0023865100000000, 0.0005353500000000, -0.0022571300000000 ] - [ -0.0024272600000000, -0.0038236400000000, -0.0015338800000000 ] - [ -0.0021771800000000, -0.0002219500000000, -0.0008226000000000 ] - [ -0.0017513000000000, 0.0054990200000000, 0.0029928000000000 ] - [ -0.0026077300000000, 0.0005985400000000, 0.0015850900000000 ] - [ -0.0031662800000000, -0.0004832100000000, 0.0021090200000000 ] - [ -0.0031888900000000, -0.0007327900000000, 0.0018056900000000 ] - [ -0.0035438900000000, 0.0012684300000000, 0.0020419500000000 ] - [ -0.0030220900000000, -0.0002214200000000, -0.0014638300000000 ] - [ -0.0003374700000000, 0.0003062500000000, 0.0003394700000000 ] - [ 0.0000583400000000, 0.0001509600000000, -0.0003431000000000 ] - [ 0.0000018500000000, -0.0001274500000000, -0.0000166500000000 ] - [ -0.0004079800000000, 0.0005166500000000, -0.0002457900000000 ] - [ 0.0008281100000000, -0.0003666000000000, 0.0024504500000000 ] - [ 0.0007156100000000, 0.0010830900000000, 0.0005044900000000 ] - [ -0.0020378100000000, -0.0002222500000000, 0.0003353900000000 ] - [ 0.0012447800000000, -0.0010657900000000, 0.0014565300000000 ] - [ -0.0001059400000000, -0.0003477200000000, 0.0002187200000000 ] - [ -0.0001262700000000, -0.0002208700000000, 0.0000660400000000 ] - [ -0.0007310800000000, 0.0010341800000000, -0.0008839100000000 ] - [ -0.0009585000000000, 0.0014912000000000, -0.0009060000000000 ] - [ 0.0022226800000000, 0.0003073500000000, 0.0003185700000000 ] - [ 0.0021722000000000, 0.0004625100000000, 0.0000881700000000 ] - [ -0.0003653600000000, 0.0009123700000000, 0.0005582000000000 ] - [ -0.0000123800000000, -0.0001772300000000, -0.0000019100000000 ] - [ -0.0007488800000000, -0.0012368700000000, -0.0007977900000000 ] - [ -0.0008541800000000, -0.0012444500000000, -0.0009612900000000 ] - [ 0.0021472700000000, -0.0002234700000000, 0.0005183500000000 ] - [ 0.0021729300000000, -0.0006387500000000, -0.0000275000000000 ] - [ 0.0026760300000000, -0.0007618300000000, -0.0019190500000000 ] - [ 0.0025774900000000, -0.0006631300000000, -0.0020529300000000 ] - [ 0.0026370200000000, 0.0004884500000000, -0.0021175800000000 ] - [ 0.0027866800000000, 0.0010328000000000, -0.0020391400000000 ] - [ -0.0021179900000000, -0.0006588600000000, 0.0001574400000000 ] - [ -0.0022046800000000, -0.0004473100000000, -0.0003677700000000 ] - [ -0.0023851600000000, 0.0005212100000000, 0.0019763500000000 ] - [ -0.0025902600000000, 0.0006420900000000, 0.0018089700000000 ] - [ -0.0025963600000000, -0.0006803600000000, 0.0019861200000000 ] - [ -0.0025776700000000, -0.0007212200000000, 0.0018958900000000 ] - [ -0.0022201500000000, 0.0004265500000000, -0.0001328200000000 ] - [ -0.0021862700000000, 0.0004418600000000, -0.0003155900000000 ] - [ 0.0001363000000000, 0.0000384300000000, -0.0000412900000000 ] - [ 0.0000720900000000, 0.0000790300000000, -0.0003567800000000 ] - [ 0.0000807700000000, -0.0001118000000000, -0.0001269000000000 ] - [ 0.0001396000000000, -0.0003106900000000, -0.0001768300000000 ] - [ 0.0013065700000000, 0.0009227100000000, 0.0011245900000000 ] - [ 0.0007594600000000, 0.0011484000000000, 0.0007405900000000 ] - [ 0.0008422000000000, -0.0012521000000000, 0.0009035400000000 ] - [ 0.0007867300000000, -0.0011843900000000, 0.0008593400000000 ]