# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/74d326bc-bb0a-4ef9-bad8-7ce457dfecee/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 CdI2 / P3m1 (156) / materials id 571579](https://mdr.nims.go.jp/datasets/1fbba920-12c7-485d-9696-0d193ec4c2c5) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.221772090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110886040000000, 3.656161880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.540426890000006 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.324989940000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724976860000000 ] mass: 112.411000 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025008490000000 ] mass: 112.411000 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225003080000000 ] mass: 112.411000 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125012660000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524995350000000 ] mass: 112.411000 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424997650000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625004680000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824994880000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.925000920000000 ] mass: 112.411000 - symbol: I # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.100141360000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.449877130000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349866720000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949878200000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.300116870000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700106000000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400126040000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.200131980000000 ] mass: 126.904470 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800124450000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900123520000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.049883960000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600133920000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000135910000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549873310000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.849874380000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249878540000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500119540000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.149888880000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.649880420000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749854380000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.236867357754502, 0.136755432397775, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.273510865443409, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.014589929555077 ] # c*unit_cell: lattice: - [ 4.221772090000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.110886040000000, 3.656161880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.540426890000006 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.324989940000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724976860000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025008490000000 ] mass: 112.411000 reduced_to: 3 - symbol: Cd # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225003080000000 ] mass: 112.411000 reduced_to: 4 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125012660000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524995350000000 ] mass: 112.411000 reduced_to: 6 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424997650000000 ] mass: 112.411000 reduced_to: 7 - symbol: Cd # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625004680000000 ] mass: 112.411000 reduced_to: 8 - symbol: Cd # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.824994880000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.925000920000000 ] mass: 112.411000 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.100141360000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.449877130000000 ] mass: 126.904470 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349866720000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949878200000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.300116870000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700106000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.400126040000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.200131980000000 ] mass: 126.904470 reduced_to: 18 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800124450000000 ] mass: 126.904470 reduced_to: 19 - symbol: I # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900123520000000 ] mass: 126.904470 reduced_to: 20 - symbol: I # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.049883960000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600133920000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000135910000000 ] mass: 126.904470 reduced_to: 23 - symbol: I # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549873310000000 ] mass: 126.904470 reduced_to: 24 - symbol: I # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.849874380000000 ] mass: 126.904470 reduced_to: 25 - symbol: I # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.249878540000000 ] mass: 126.904470 reduced_to: 26 - symbol: I # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500119540000000 ] mass: 126.904470 reduced_to: 27 - symbol: I # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.149888880000000 ] mass: 126.904470 reduced_to: 28 - symbol: I # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.649880420000000 ] mass: 126.904470 reduced_to: 29 - symbol: I # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749854380000000 ] mass: 126.904470 reduced_to: 30supercell: lattice: - [ 8.443544180000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.221772080000000, 7.312323760000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.540426890000006 ] # c points: - symbol: Cd # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.324989940000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.324989940000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.324989940000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.324989940000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.724976860000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.724976860000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.724976860000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.724976860000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.025008490000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.025008490000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.025008490000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.025008490000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.225003080000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.225003080000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.225003080000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.225003080000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125012660000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125012660000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125012660000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.125012660000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.524995350000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.524995350000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.524995350000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.524995350000000 ] mass: 112.411000 reduced_to: 21 - symbol: Cd # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.424997650000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.424997650000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.424997650000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.424997650000000 ] mass: 112.411000 reduced_to: 25 - symbol: Cd # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625004680000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625004680000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625004680000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625004680000000 ] mass: 112.411000 reduced_to: 29 - symbol: Cd # 33 coordinates: [ 0.166666665000000, 0.333333335000000, 0.824994880000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 34 coordinates: [ 0.666666665000000, 0.333333335000000, 0.824994880000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 35 coordinates: [ 0.166666665000000, 0.833333335000000, 0.824994880000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 36 coordinates: [ 0.666666665000000, 0.833333335000000, 0.824994880000000 ] mass: 112.411000 reduced_to: 33 - symbol: Cd # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.925000920000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.925000920000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.925000920000000 ] mass: 112.411000 reduced_to: 37 - symbol: Cd # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.925000920000000 ] mass: 112.411000 reduced_to: 37 - symbol: I # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.100141360000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.100141360000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.100141360000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.100141360000000 ] mass: 126.904470 reduced_to: 41 - symbol: I # 45 coordinates: [ 0.333333335000000, 0.166666665000000, 0.449877130000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 46 coordinates: [ 0.833333335000000, 0.166666665000000, 0.449877130000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 47 coordinates: [ 0.333333335000000, 0.666666665000000, 0.449877130000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 48 coordinates: [ 0.833333335000000, 0.666666665000000, 0.449877130000000 ] mass: 126.904470 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.349866720000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.349866720000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.349866720000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.349866720000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.333333335000000, 0.166666665000000, 0.949878200000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.833333335000000, 0.166666665000000, 0.949878200000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.333333335000000, 0.666666665000000, 0.949878200000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.833333335000000, 0.666666665000000, 0.949878200000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.300116870000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.300116870000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.300116870000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.300116870000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.700106000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.700106000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.700106000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700106000000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.400126040000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.400126040000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.400126040000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.400126040000000 ] mass: 126.904470 reduced_to: 65 - symbol: I # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.200131980000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.200131980000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.200131980000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.200131980000000 ] mass: 126.904470 reduced_to: 69 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800124450000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.800124450000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.800124450000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.800124450000000 ] mass: 126.904470 reduced_to: 73 - symbol: I # 77 coordinates: [ 0.166666665000000, 0.333333335000000, 0.900123520000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 78 coordinates: [ 0.666666665000000, 0.333333335000000, 0.900123520000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 79 coordinates: [ 0.166666665000000, 0.833333335000000, 0.900123520000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 80 coordinates: [ 0.666666665000000, 0.833333335000000, 0.900123520000000 ] mass: 126.904470 reduced_to: 77 - symbol: I # 81 coordinates: [ 0.333333335000000, 0.166666665000000, 0.049883960000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.833333335000000, 0.166666665000000, 0.049883960000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.333333335000000, 0.666666665000000, 0.049883960000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.833333335000000, 0.666666665000000, 0.049883960000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600133920000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.600133920000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.600133920000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.600133920000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.000135910000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.000135910000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.000135910000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.000135910000000 ] mass: 126.904470 reduced_to: 89 - symbol: I # 93 coordinates: [ 0.333333335000000, 0.166666665000000, 0.549873310000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 94 coordinates: [ 0.833333335000000, 0.166666665000000, 0.549873310000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 95 coordinates: [ 0.333333335000000, 0.666666665000000, 0.549873310000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 96 coordinates: [ 0.833333335000000, 0.666666665000000, 0.549873310000000 ] mass: 126.904470 reduced_to: 93 - symbol: I # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.849874380000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.849874380000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.849874380000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.849874380000000 ] mass: 126.904470 reduced_to: 97 - symbol: I # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.249878540000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.249878540000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.249878540000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.249878540000000 ] mass: 126.904470 reduced_to: 101 - symbol: I # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500119540000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500119540000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500119540000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500119540000000 ] mass: 126.904470 reduced_to: 105 - symbol: I # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.149888880000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.149888880000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.149888880000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.149888880000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.649880420000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.649880420000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.649880420000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.649880420000000 ] mass: 126.904470 reduced_to: 113 - symbol: I # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.749854380000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.749854380000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.749854380000000 ] mass: 126.904470 reduced_to: 117 - symbol: I # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.749854380000000 ] mass: 126.904470 reduced_to: 117born_effective_charge:- # 1 (Cd) - [ 3.039138970000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.039138970000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.689920920000000 ]- # 2 (Cd) - [ 3.039207700000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.039207700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.689867440000000 ]- # 3 (Cd) - [ 3.039217700000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.039217700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690395320000000 ]- # 4 (Cd) - [ 3.039117680000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.039117680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690252930000000 ]- # 5 (Cd) - [ 3.039164930000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.039164930000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690400600000000 ]- # 6 (Cd) - [ 3.034752490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034752490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691646060000000 ]- # 7 (Cd) - [ 3.021607490000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.021607490000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682977550000000 ]- # 8 (Cd) - [ 3.039153390000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.039153390000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.690260000000000 ]- # 9 (Cd) - [ 3.021669840000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.021669840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.682455410000000 ]- # 10 (Cd) - [ 3.034902500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.034902500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.691214860000000 ]- # 11 (I) - [ -1.519730860000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.519730860000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844724470000000 ]- # 12 (I) - [ -1.500574270000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.500574270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845539090000000 ]- # 13 (I) - [ -1.520130290000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520130290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845487380000000 ]- # 14 (I) - [ -1.520674770000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.520674770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847532110000000 ]- # 15 (I) - [ -1.519846600000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519846600000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844499270000000 ]- # 16 (I) - [ -1.519833260000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.519833260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844546840000000 ]- # 17 (I) - [ -1.530678320000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.530678320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844784690000000 ]- # 18 (I) - [ -1.519777590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519777590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844579640000000 ]- # 19 (I) - [ -1.530819570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.530819570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844973260000000 ]- # 20 (I) - [ -1.502873650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502873650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835885380000000 ]- # 21 (I) - [ -1.519940530000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519940530000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845792150000000 ]- # 22 (I) - [ -1.519642750000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519642750000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844976840000000 ]- # 23 (I) - [ -1.519589460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519589460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.844897070000000 ]- # 24 (I) - [ -1.520469190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520469190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.847689160000000 ]- # 25 (I) - [ -1.500516470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.500516470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845399670000000 ]- # 26 (I) - [ -1.519925820000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519925820000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845718200000000 ]- # 27 (I) - [ -1.502819030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.502819030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.835493440000000 ]- # 28 (I) - [ -1.519969840000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.519969840000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845750600000000 ]- # 29 (I) - [ -1.520112220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.520112220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845660900000000 ]- # 30 (I) - [ -1.520008270000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.520008270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.845460940000000 ]dielectric_constant: - [ 6.054248210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.054248210000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.839103480000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0337477400000000, 0.0000009600000000, -0.0000533700000000 ] - [ 0.0114475300000000, 0.0000008100000000, -0.0000646900000000 ] - [ 0.0003814800000000, -0.0063886200000000, 0.0040218200000000 ] - [ 0.0003812600000000, 0.0063875000000000, -0.0041499400000000 ] - [ -0.0000014900000000, -0.0000001100000000, 0.0004395100000000 ] - [ -0.0000007500000000, -0.0000001100000000, 0.0004395300000000 ] - [ -0.0000005200000000, -0.0000006100000000, 0.0004393800000000 ] - [ -0.0000005300000000, 0.0000004900000000, 0.0004396100000000 ] - [ 0.0000016700000000, 0.0000000000000000, 0.0000432000000000 ] - [ -0.0000000500000000, 0.0000000100000000, 0.0000432300000000 ] - [ -0.0000003800000000, -0.0000001500000000, 0.0000432600000000 ] - [ -0.0000003500000000, 0.0000002200000000, 0.0000432600000000 ] - [ -0.0000853500000000, 0.0000002800000000, -0.0000147900000000 ] - [ 0.0000841800000000, -0.0000005000000000, -0.0000140400000000 ] - [ 0.0000475700000000, -0.0000214900000000, 0.0001537500000000 ] - [ 0.0000461100000000, 0.0000215800000000, -0.0001830300000000 ] - [ 0.0000085100000000, -0.0000000300000000, 0.0000278300000000 ] - [ -0.0000081200000000, -0.0000000300000000, 0.0000278200000000 ] - [ -0.0000001500000000, 0.0000046100000000, 0.0000238400000000 ] - [ -0.0000001800000000, -0.0000045600000000, 0.0000318700000000 ] - [ -0.0000046100000000, 0.0000000700000000, -0.0003390100000000 ] - [ 0.0000028200000000, 0.0000000600000000, -0.0003390000000000 ] - [ -0.0000003800000000, -0.0000024400000000, -0.0003392200000000 ] - [ -0.0000004100000000, 0.0000024400000000, -0.0003387600000000 ] - [ -0.0000861100000000, -0.0000005000000000, -0.0000445500000000 ] - [ 0.0000839300000000, 0.0000004600000000, -0.0000453000000000 ] - [ 0.0000459300000000, -0.0000216200000000, 0.0001228100000000 ] - [ 0.0000475200000000, 0.0000213200000000, -0.0002121500000000 ] - [ -0.0000005700000000, -0.0000000200000000, 0.0000746200000000 ] - [ -0.0000003900000000, -0.0000000300000000, 0.0000746300000000 ] - [ 0.0000000600000000, -0.0000003900000000, 0.0000747400000000 ] - [ 0.0000000600000000, 0.0000003000000000, 0.0000745300000000 ] - [ -0.0000000400000000, -0.0000001400000000, 0.0002272000000000 ] - [ 0.0000001100000000, -0.0000001600000000, 0.0002272100000000 ] - [ -0.0000003100000000, 0.0000000600000000, 0.0002271800000000 ] - [ -0.0000003000000000, -0.0000002400000000, 0.0002272000000000 ] - [ 0.0000010100000000, 0.0000001000000000, -0.0005072300000000 ] - [ -0.0000010800000000, 0.0000000500000000, -0.0005072700000000 ] - [ -0.0000003200000000, 0.0000005000000000, -0.0005072600000000 ] - [ -0.0000003600000000, -0.0000003100000000, -0.0005072300000000 ] - [ -0.0000029400000000, -0.0000001300000000, -0.0011293000000000 ] - [ 0.0000032900000000, -0.0000001100000000, -0.0011293800000000 ] - [ 0.0000000200000000, -0.0000018400000000, -0.0011309600000000 ] - [ 0.0000000200000000, 0.0000015700000000, -0.0011276500000000 ] - [ -0.0000128500000000, -0.0000892000000000, 0.0008881700000000 ] - [ -0.0000122200000000, 0.0000894800000000, 0.0007663000000000 ] - [ -0.0001123600000000, -0.0000000800000000, 0.0008271100000000 ] - [ 0.0001422000000000, 0.0000003300000000, 0.0008272900000000 ] - [ 0.0059553100000000, 0.0033293200000000, 0.0092795000000000 ] - [ 0.0057050300000000, -0.0031413600000000, -0.0065589300000000 ] - [ -0.0009418100000000, 0.0000032200000000, 0.0012224700000000 ] - [ 0.0002273800000000, 0.0000261600000000, 0.0011984000000000 ] - [ -0.0000003400000000, 0.0000006400000000, 0.0006843700000000 ] - [ -0.0000003800000000, -0.0000003600000000, 0.0006847700000000 ] - [ -0.0000013000000000, 0.0000001300000000, 0.0006846000000000 ] - [ -0.0000012300000000, 0.0000001400000000, 0.0006845800000000 ] - [ 0.0002272300000000, -0.0000263200000000, -0.0007702800000000 ] - [ -0.0009412900000000, -0.0000033000000000, -0.0007944100000000 ] - [ 0.0059618200000000, -0.0033333000000000, -0.0088590300000000 ] - [ 0.0057111900000000, 0.0031449000000000, 0.0069943200000000 ] - [ 0.0000002200000000, 0.0000001000000000, -0.0007188500000000 ] - [ -0.0000006900000000, 0.0000001000000000, -0.0007188500000000 ] - [ 0.0000005600000000, 0.0000008500000000, -0.0007188300000000 ] - [ 0.0000005500000000, -0.0000005900000000, -0.0007188700000000 ] - [ -0.0000245100000000, -0.0000005000000000, -0.0010393400000000 ] - [ -0.0002351600000000, -0.0000005100000000, -0.0010376700000000 ] - [ -0.0000047300000000, -0.0000116000000000, -0.0010846000000000 ] - [ -0.0000046500000000, 0.0000113100000000, -0.0009925200000000 ] - [ 0.0001410900000000, -0.0000003300000000, -0.0009980100000000 ] - [ -0.0001111200000000, 0.0000000100000000, -0.0009977500000000 ] - [ -0.0000125900000000, 0.0000883600000000, -0.0010589400000000 ] - [ -0.0000119600000000, -0.0000887400000000, -0.0009368900000000 ] - [ 0.0000002300000000, -0.0000000300000000, -0.0008743800000000 ] - [ -0.0000013600000000, -0.0000000400000000, -0.0008744300000000 ] - [ -0.0000015100000000, -0.0000001000000000, -0.0008744300000000 ] - [ -0.0000015200000000, 0.0000000700000000, -0.0008744100000000 ] - [ 0.0000009900000000, 0.0000000500000000, -0.0009535700000000 ] - [ -0.0000000200000000, 0.0000000700000000, -0.0009535900000000 ] - [ 0.0000001600000000, 0.0000005700000000, -0.0009534400000000 ] - [ 0.0000001500000000, -0.0000004200000000, -0.0009537300000000 ] - [ -0.0000001700000000, 0.0000000500000000, 0.0011918600000000 ] - [ -0.0000001600000000, 0.0000002300000000, 0.0011908200000000 ] - [ 0.0000004000000000, 0.0000001400000000, 0.0011913200000000 ] - [ -0.0000000200000000, 0.0000001100000000, 0.0011913400000000 ] - [ -0.0000012100000000, 0.0000002100000000, -0.0011690900000000 ] - [ -0.0000001200000000, 0.0000002200000000, -0.0011691100000000 ] - [ -0.0000004400000000, 0.0000000300000000, -0.0011689200000000 ] - [ -0.0000004500000000, 0.0000004100000000, -0.0011691900000000 ] - [ 0.0000001100000000, -0.0000000500000000, -0.0007695400000000 ] - [ 0.0000003400000000, -0.0000000600000000, -0.0007695600000000 ] - [ -0.0000001500000000, 0.0000000600000000, -0.0007691300000000 ] - [ -0.0000001200000000, -0.0000001900000000, -0.0007699000000000 ] - [ -0.0000001500000000, -0.0000005000000000, 0.0006383300000000 ] - [ -0.0000001200000000, 0.0000002700000000, 0.0006431400000000 ] - [ -0.0000004500000000, -0.0000001100000000, 0.0006407100000000 ] - [ 0.0000005300000000, -0.0000001000000000, 0.0006407100000000 ] - [ 0.0000000500000000, -0.0000001500000000, 0.0009921000000000 ] - [ 0.0000000800000000, -0.0000001000000000, 0.0009928700000000 ] - [ -0.0000002300000000, -0.0000001200000000, 0.0009925000000000 ] - [ 0.0000001500000000, -0.0000001200000000, 0.0009924600000000 ] - [ -0.0000051900000000, 0.0000109100000000, 0.0011040400000000 ] - [ -0.0000050800000000, -0.0000110100000000, 0.0010115200000000 ] - [ -0.0002363800000000, 0.0000002800000000, 0.0010567900000000 ] - [ -0.0000241000000000, 0.0000002800000000, 0.0010585300000000 ] - [ -0.0000041300000000, 0.0000003700000000, -0.0010362000000000 ] - [ 0.0000010300000000, 0.0000003500000000, -0.0010361800000000 ] - [ -0.0000007300000000, -0.0000006400000000, -0.0010315900000000 ] - [ -0.0000007400000000, 0.0000013800000000, -0.0010407400000000 ] - [ -0.0000000100000000, 0.0000000300000000, 0.0008749400000000 ] - [ -0.0000000500000000, 0.0000002700000000, 0.0008958200000000 ] - [ -0.0000027100000000, 0.0000001200000000, 0.0008853800000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0008853000000000 ] - [ -0.0000002900000000, -0.0000002100000000, 0.0008282000000000 ] - [ -0.0000002700000000, -0.0000000300000000, 0.0008289600000000 ] - [ 0.0000002800000000, -0.0000001200000000, 0.0008286000000000 ] - [ -0.0000001300000000, -0.0000001200000000, 0.0008286000000000 ] - [ -0.0000001000000000, -0.0000006300000000, 0.0013059600000000 ] - [ -0.0000000900000000, 0.0000003500000000, 0.0013061600000000 ] - [ -0.0000002600000000, -0.0000001200000000, 0.0013060700000000 ] - [ 0.0000007500000000, -0.0000001100000000, 0.0013060700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0329396300000000 ] - [ 0.0000000000000000, -0.0047181500000000, -0.0093450100000000 ] - [ 0.0040860400000000, 0.0023590800000000, -0.0093450100000000 ] - [ -0.0040860400000000, 0.0023590800000000, -0.0093450100000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0006920400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006920600000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0006920400000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0006920400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002981800000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002968400000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002968400000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002968400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000865400000000 ] - [ 0.0000000000000000, -0.0001957200000000, 0.0003057200000000 ] - [ 0.0001694900000000, 0.0000978600000000, 0.0003057200000000 ] - [ -0.0001694900000000, 0.0000978600000000, 0.0003057200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002797500000000 ] - [ 0.0000000000000000, 0.0000046900000000, 0.0002806800000000 ] - [ -0.0000040600000000, -0.0000023400000000, 0.0002806800000000 ] - [ 0.0000040600000000, -0.0000023400000000, 0.0002806800000000 ] - [ 0.0000000000000000, 0.0000050900000000, -0.0000852500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000896900000000 ] - [ 0.0000044100000000, -0.0000025400000000, -0.0000852500000000 ] - [ -0.0000044100000000, -0.0000025400000000, -0.0000852500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000666900000000 ] - [ 0.0000000000000000, -0.0001930600000000, 0.0002739200000000 ] - [ 0.0001672000000000, 0.0000965300000000, 0.0002739200000000 ] - [ -0.0001672000000000, 0.0000965300000000, 0.0002739200000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0003275700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003274300000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0003275700000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0003275700000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0004789800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004778600000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0004789800000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0004789800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002485500000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0002549900000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0002549900000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0002549900000000 ] - [ 0.0000000000000000, 0.0000009300000000, -0.0012560000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012589700000000 ] - [ 0.0000008100000000, -0.0000004700000000, -0.0012560000000000 ] - [ -0.0000008100000000, -0.0000004700000000, -0.0012560000000000 ] - [ 0.0000934000000000, 0.0000539200000000, 0.0006954600000000 ] - [ -0.0000934000000000, 0.0000539200000000, 0.0006954600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007187000000000 ] - [ 0.0000000000000000, -0.0001078400000000, 0.0006954600000000 ] - [ 0.0062420200000000, 0.0036038300000000, 0.0102987300000000 ] - [ -0.0062420200000000, 0.0036038300000000, 0.0102987300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041889600000000 ] - [ 0.0000000000000000, -0.0072076700000000, 0.0102987300000000 ] - [ -0.0000002400000000, -0.0000001400000000, 0.0005599600000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0005599600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005597100000000 ] - [ 0.0000000000000000, 0.0000002800000000, 0.0005599600000000 ] - [ 0.0000000000000000, -0.0069829700000000, 0.0081918700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021716300000000 ] - [ -0.0060474300000000, 0.0034914800000000, 0.0081918700000000 ] - [ 0.0060474300000000, 0.0034914800000000, 0.0081918700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008470500000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0008461700000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0008461700000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0008461700000000 ] - [ 0.0000000000000000, 0.0000020100000000, -0.0010259000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013557100000000 ] - [ 0.0000017400000000, -0.0000010100000000, -0.0010259000000000 ] - [ -0.0000017400000000, -0.0000010100000000, -0.0010259000000000 ] - [ 0.0000000000000000, -0.0001083700000000, -0.0011343500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011101600000000 ] - [ -0.0000938500000000, 0.0000541900000000, -0.0011343500000000 ] - [ 0.0000938500000000, 0.0000541900000000, -0.0011343500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010026400000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0010032000000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0010032000000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0010032000000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0010791300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010787200000000 ] - [ 0.0000001500000000, -0.0000000900000000, -0.0010791300000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0010791300000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0010676400000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0010676400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010680600000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0010676400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012989400000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0012972600000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0012972600000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0012972600000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0008976100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008969300000000 ] - [ 0.0000002500000000, -0.0000001500000000, -0.0008976100000000 ] - [ -0.0000002500000000, -0.0000001500000000, -0.0008976100000000 ] - [ -0.0000013800000000, -0.0000008000000000, 0.0005161800000000 ] - [ 0.0000013800000000, -0.0000008000000000, 0.0005161800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005187700000000 ] - [ 0.0000000000000000, 0.0000015900000000, 0.0005161800000000 ] - [ -0.0000003800000000, -0.0000002200000000, 0.0008691300000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0008691300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008696400000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0008691300000000 ] - [ -0.0000013800000000, -0.0000008000000000, 0.0010757000000000 ] - [ 0.0000013800000000, -0.0000008000000000, 0.0010757000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007413900000000 ] - [ 0.0000000000000000, 0.0000015900000000, 0.0010757000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011708800000000 ] - [ 0.0000000000000000, -0.0000007600000000, -0.0011599300000000 ] - [ 0.0000006600000000, 0.0000003800000000, -0.0011599300000000 ] - [ -0.0000006600000000, 0.0000003800000000, -0.0011599300000000 ] - [ 0.0000006700000000, 0.0000003900000000, 0.0007592000000000 ] - [ -0.0000006700000000, 0.0000003900000000, 0.0007592000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007689100000000 ] - [ 0.0000000000000000, -0.0000007700000000, 0.0007592000000000 ] - [ -0.0000003200000000, -0.0000001900000000, 0.0007047100000000 ] - [ 0.0000003200000000, -0.0000001900000000, 0.0007047100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007054900000000 ] - [ 0.0000000000000000, 0.0000003700000000, 0.0007047100000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0011822700000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0011822700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011827000000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0011822700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0327931100000000 ] - [ 0.0000000000000000, 0.0047183400000000, 0.0092190000000000 ] - [ -0.0040862000000000, -0.0023591700000000, 0.0092190000000000 ] - [ 0.0040862000000000, -0.0023591700000000, 0.0092190000000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0001878700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001878700000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0001878700000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0001878700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002113000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002091500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002091500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002091500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001152300000000 ] - [ 0.0000000000000000, 0.0001933200000000, -0.0003339900000000 ] - [ -0.0001674200000000, -0.0000966600000000, -0.0003339900000000 ] - [ 0.0001674200000000, -0.0000966600000000, -0.0003339900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002239000000000 ] - [ 0.0000000000000000, -0.0000047000000000, -0.0002246500000000 ] - [ 0.0000040700000000, 0.0000023500000000, -0.0002246500000000 ] - [ -0.0000040700000000, 0.0000023500000000, -0.0002246500000000 ] - [ 0.0000000000000000, -0.0000051300000000, -0.0005935800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005891500000000 ] - [ -0.0000044500000000, 0.0000025700000000, -0.0005935800000000 ] - [ 0.0000044500000000, 0.0000025700000000, -0.0005935800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001567500000000 ] - [ 0.0000000000000000, 0.0001955100000000, -0.0003642400000000 ] - [ -0.0001693200000000, -0.0000977500000000, -0.0003642400000000 ] - [ 0.0001693200000000, -0.0000977500000000, -0.0003642400000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0001772700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001771400000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0001772700000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0001772700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000247300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000236100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000247300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000247300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007669800000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0007605700000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0007605700000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0007605700000000 ] - [ 0.0000000000000000, -0.0000009400000000, -0.0010025500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009995800000000 ] - [ -0.0000008100000000, 0.0000004700000000, -0.0010025500000000 ] - [ 0.0000008100000000, 0.0000004700000000, -0.0010025500000000 ] - [ -0.0000939800000000, -0.0000542600000000, 0.0009600000000000 ] - [ 0.0000939800000000, -0.0000542600000000, 0.0009600000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009354700000000 ] - [ 0.0000000000000000, 0.0001085100000000, 0.0009600000000000 ] - [ -0.0060430500000000, -0.0034889600000000, -0.0077644800000000 ] - [ 0.0060430500000000, -0.0034889600000000, -0.0077644800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017481100000000 ] - [ 0.0000000000000000, 0.0069779100000000, -0.0077644800000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0008099600000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0008099600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008102500000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0008099600000000 ] - [ 0.0000000000000000, 0.0072131300000000, -0.0098698200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037563000000000 ] - [ 0.0062467500000000, -0.0036065600000000, -0.0098698200000000 ] - [ -0.0062467500000000, -0.0036065600000000, -0.0098698200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005907300000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0005914700000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0005914700000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0005914700000000 ] - [ 0.0000000000000000, -0.0000021500000000, -0.0010518500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007174900000000 ] - [ -0.0000018600000000, 0.0000010800000000, -0.0010518500000000 ] - [ 0.0000018600000000, 0.0000010800000000, -0.0010518500000000 ] - [ 0.0000000000000000, 0.0001077300000000, -0.0008616100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008844600000000 ] - [ 0.0000933000000000, -0.0000538700000000, -0.0008616100000000 ] - [ -0.0000933000000000, -0.0000538700000000, -0.0008616100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007464600000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0007458700000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0007458700000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0007458700000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0008272400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008276100000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0008272400000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0008272400000000 ] - [ -0.0000003900000000, -0.0000002200000000, 0.0013154400000000 ] - [ 0.0000003900000000, -0.0000002200000000, 0.0013154400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013150600000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0013154400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010394200000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0010409000000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0010409000000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0010409000000000 ] - [ 0.0000000000000000, -0.0000003100000000, -0.0006414700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006422900000000 ] - [ -0.0000002700000000, 0.0000001500000000, -0.0006414700000000 ] - [ 0.0000002700000000, 0.0000001500000000, -0.0006414700000000 ] - [ 0.0000014000000000, 0.0000008100000000, 0.0007661800000000 ] - [ -0.0000014000000000, 0.0000008100000000, 0.0007661800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007635600000000 ] - [ 0.0000000000000000, -0.0000016200000000, 0.0007661800000000 ] - [ 0.0000003800000000, 0.0000002200000000, 0.0011164700000000 ] - [ -0.0000003800000000, 0.0000002200000000, 0.0011164700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011159500000000 ] - [ 0.0000000000000000, -0.0000004400000000, 0.0011164700000000 ] - [ 0.0000010800000000, 0.0000006200000000, 0.0010411900000000 ] - [ -0.0000010800000000, 0.0000006200000000, 0.0010411900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013707500000000 ] - [ 0.0000000000000000, -0.0000012500000000, 0.0010411900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009009600000000 ] - [ 0.0000000000000000, 0.0000007400000000, -0.0009120900000000 ] - [ -0.0000006400000000, -0.0000003700000000, -0.0009120900000000 ] - [ 0.0000006400000000, -0.0000003700000000, -0.0009120900000000 ] - [ -0.0000006800000000, -0.0000003900000000, 0.0010120000000000 ] - [ 0.0000006800000000, -0.0000003900000000, 0.0010120000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010022800000000 ] - [ 0.0000000000000000, 0.0000007800000000, 0.0010120000000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0009527900000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0009527900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009521300000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0009527900000000 ] - [ 0.0000001100000000, 0.0000000700000000, 0.0014303200000000 ] - [ -0.0000001100000000, 0.0000000700000000, 0.0014303200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014299200000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0014303200000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000015300000000, -0.0000000700000000, -0.0000641000000000 ] - [ -0.0000009400000000, -0.0000000900000000, -0.0000641300000000 ] - [ -0.0000005900000000, -0.0000005800000000, -0.0000642500000000 ] - [ -0.0000006300000000, 0.0000004700000000, -0.0000639800000000 ] - [ -0.0337344600000000, -0.0000000300000000, 0.0004447600000000 ] - [ 0.0114476400000000, 0.0000008500000000, 0.0004391000000000 ] - [ 0.0003814800000000, -0.0063887000000000, -0.0036461300000000 ] - [ 0.0003812600000000, 0.0063875600000000, 0.0045253600000000 ] - [ -0.0000006700000000, -0.0000000200000000, 0.0000432600000000 ] - [ -0.0000004800000000, 0.0000000000000000, 0.0000432700000000 ] - [ -0.0000000600000000, -0.0000003200000000, 0.0000432100000000 ] - [ -0.0000000300000000, 0.0000004100000000, 0.0000434200000000 ] - [ -0.0000001300000000, -0.0000000700000000, -0.0000144200000000 ] - [ 0.0000000100000000, -0.0000000200000000, -0.0000144200000000 ] - [ -0.0000004000000000, 0.0000001800000000, -0.0000143800000000 ] - [ -0.0000004000000000, -0.0000001500000000, -0.0000144200000000 ] - [ -0.0000015700000000, 0.0000000000000000, 0.0000278500000000 ] - [ -0.0000009500000000, -0.0000000400000000, 0.0000278700000000 ] - [ -0.0000006300000000, -0.0000005100000000, 0.0000279900000000 ] - [ -0.0000007100000000, 0.0000005500000000, 0.0000277800000000 ] - [ 0.0000081500000000, 0.0000001200000000, -0.0003388600000000 ] - [ -0.0000080500000000, 0.0000000500000000, -0.0003389400000000 ] - [ -0.0000000700000000, 0.0000045600000000, -0.0003349200000000 ] - [ -0.0000001800000000, -0.0000045700000000, -0.0003429000000000 ] - [ -0.0000008100000000, -0.0000001000000000, -0.0000447800000000 ] - [ -0.0000006600000000, -0.0000000300000000, -0.0000448100000000 ] - [ -0.0000002400000000, -0.0000004700000000, -0.0000445300000000 ] - [ -0.0000001400000000, 0.0000002400000000, -0.0000450700000000 ] - [ -0.0000857300000000, -0.0000004200000000, 0.0000742800000000 ] - [ 0.0000842500000000, 0.0000004500000000, 0.0000750900000000 ] - [ 0.0000462400000000, -0.0000215800000000, -0.0000940900000000 ] - [ 0.0000477000000000, 0.0000214300000000, 0.0002430500000000 ] - [ -0.0000854000000000, 0.0000002200000000, 0.0002275900000000 ] - [ 0.0000839200000000, -0.0000006200000000, 0.0002268000000000 ] - [ 0.0000473900000000, -0.0000215700000000, 0.0000601300000000 ] - [ 0.0000459200000000, 0.0000214500000000, 0.0003947200000000 ] - [ -0.0000047300000000, 0.0000000900000000, -0.0005071800000000 ] - [ 0.0000026200000000, 0.0000000500000000, -0.0005072200000000 ] - [ -0.0000005000000000, -0.0000023200000000, -0.0005069800000000 ] - [ -0.0000005900000000, 0.0000025100000000, -0.0005074100000000 ] - [ 0.0000007100000000, -0.0000001300000000, -0.0011293000000000 ] - [ -0.0000002200000000, -0.0000001100000000, -0.0011293500000000 ] - [ 0.0000010400000000, 0.0000006100000000, -0.0011292500000000 ] - [ 0.0000010400000000, -0.0000008700000000, -0.0011293700000000 ] - [ -0.0000002100000000, 0.0000002200000000, 0.0008278700000000 ] - [ -0.0000002300000000, 0.0000000300000000, 0.0008266800000000 ] - [ -0.0000000600000000, 0.0000001300000000, 0.0008273300000000 ] - [ 0.0000003200000000, 0.0000001400000000, 0.0008272300000000 ] - [ -0.0000004100000000, -0.0000003600000000, 0.0012215900000000 ] - [ -0.0000004300000000, 0.0000006200000000, 0.0012219700000000 ] - [ -0.0000012700000000, 0.0000001600000000, 0.0012217500000000 ] - [ -0.0000013700000000, 0.0000001400000000, 0.0012217600000000 ] - [ -0.0000006500000000, 0.0000005300000000, 0.0006822600000000 ] - [ -0.0000006700000000, -0.0000002400000000, 0.0006871000000000 ] - [ 0.0000000100000000, 0.0000001400000000, 0.0006847000000000 ] - [ -0.0000009700000000, 0.0000001400000000, 0.0006846900000000 ] - [ -0.0000007600000000, -0.0000002400000000, -0.0007935900000000 ] - [ 0.0000003900000000, -0.0000002400000000, -0.0007936000000000 ] - [ -0.0000008300000000, -0.0000009500000000, -0.0007935500000000 ] - [ -0.0000008600000000, 0.0000004900000000, -0.0007936400000000 ] - [ 0.0002259400000000, 0.0000261800000000, -0.0006955300000000 ] - [ -0.0009419100000000, 0.0000031700000000, -0.0007196200000000 ] - [ 0.0057148300000000, -0.0031478000000000, 0.0070726000000000 ] - [ 0.0059655500000000, 0.0033361200000000, -0.0087878600000000 ] - [ -0.0000000700000000, -0.0000003200000000, -0.0010381500000000 ] - [ -0.0000007400000000, -0.0000003500000000, -0.0010382000000000 ] - [ -0.0000016900000000, -0.0000008900000000, -0.0010380800000000 ] - [ -0.0000017200000000, 0.0000002100000000, -0.0010381900000000 ] - [ 0.0000007800000000, -0.0000001400000000, -0.0009978800000000 ] - [ -0.0000008500000000, -0.0000001900000000, -0.0009979000000000 ] - [ -0.0000009700000000, -0.0000002400000000, -0.0009978200000000 ] - [ -0.0000009900000000, -0.0000001000000000, -0.0009979500000000 ] - [ -0.0000250300000000, 0.0000001600000000, -0.0008755100000000 ] - [ -0.0002353400000000, 0.0000001300000000, -0.0008738600000000 ] - [ -0.0000051800000000, -0.0000116400000000, -0.0008287100000000 ] - [ -0.0000053100000000, 0.0000112100000000, -0.0009208600000000 ] - [ -0.0000036300000000, 0.0000000600000000, -0.0009535400000000 ] - [ 0.0000015000000000, 0.0000000700000000, -0.0009536000000000 ] - [ -0.0000002400000000, -0.0000009400000000, -0.0009581400000000 ] - [ -0.0000002600000000, 0.0000010900000000, -0.0009490400000000 ] - [ -0.0000008200000000, 0.0000002300000000, 0.0011911000000000 ] - [ -0.0000007800000000, 0.0000000400000000, 0.0011917600000000 ] - [ -0.0000006200000000, 0.0000001400000000, 0.0011914000000000 ] - [ -0.0000002500000000, 0.0000001200000000, 0.0011914200000000 ] - [ 0.0001407500000000, 0.0000004000000000, -0.0011691900000000 ] - [ -0.0001117600000000, 0.0000000300000000, -0.0011689400000000 ] - [ -0.0000124800000000, 0.0000889000000000, -0.0011079600000000 ] - [ -0.0000131300000000, -0.0000884200000000, -0.0012302000000000 ] - [ -0.0000007500000000, -0.0000000400000000, -0.0007695400000000 ] - [ 0.0000003300000000, -0.0000000600000000, -0.0007695500000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0007696000000000 ] - [ 0.0000000100000000, 0.0000001400000000, -0.0007694100000000 ] - [ 0.0000003400000000, 0.0000000200000000, 0.0006304100000000 ] - [ 0.0000003700000000, -0.0000002500000000, 0.0006512400000000 ] - [ 0.0000005800000000, -0.0000001100000000, 0.0006407800000000 ] - [ -0.0000023700000000, -0.0000001000000000, 0.0006408100000000 ] - [ -0.0000124700000000, 0.0000891400000000, 0.0010534700000000 ] - [ -0.0000118000000000, -0.0000894200000000, 0.0009317100000000 ] - [ 0.0001424900000000, -0.0000003100000000, 0.0009926900000000 ] - [ -0.0001118900000000, 0.0000000900000000, 0.0009923800000000 ] - [ -0.0000004500000000, 0.0000002200000000, 0.0010570600000000 ] - [ -0.0000004800000000, 0.0000000900000000, 0.0010578200000000 ] - [ -0.0000003600000000, 0.0000001300000000, 0.0010574400000000 ] - [ -0.0000008000000000, 0.0000001000000000, 0.0010574600000000 ] - [ -0.0000034400000000, 0.0000003700000000, -0.0010362200000000 ] - [ 0.0000028400000000, 0.0000003600000000, -0.0010361700000000 ] - [ -0.0000004400000000, -0.0000013400000000, -0.0010344600000000 ] - [ -0.0000004600000000, 0.0000020800000000, -0.0010378700000000 ] - [ -0.0000005800000000, 0.0000006600000000, 0.0008853800000000 ] - [ -0.0000006200000000, -0.0000003700000000, 0.0008855700000000 ] - [ 0.0000002900000000, 0.0000001200000000, 0.0008854400000000 ] - [ -0.0000008100000000, 0.0000001100000000, 0.0008854000000000 ] - [ -0.0000048400000000, -0.0000108800000000, 0.0008753000000000 ] - [ -0.0000047200000000, 0.0000110300000000, 0.0007828200000000 ] - [ -0.0000237600000000, -0.0000002900000000, 0.0008298400000000 ] - [ -0.0002364900000000, -0.0000002700000000, 0.0008281000000000 ] - [ 0.0059542400000000, -0.0033283800000000, 0.0093630000000000 ] - [ 0.0057040500000000, 0.0031404500000000, -0.0064735200000000 ] - [ 0.0002279800000000, -0.0000261600000000, 0.0012828600000000 ] - [ -0.0009414500000000, -0.0000031700000000, 0.0013069500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000001300000000, 0.0001881400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001880800000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0001881400000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0001881400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0323071800000000 ] - [ 0.0000000000000000, 0.0047184400000000, -0.0088428100000000 ] - [ -0.0040862900000000, -0.0023592200000000, -0.0088428100000000 ] - [ 0.0040862900000000, -0.0023592200000000, -0.0088428100000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0002957700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002956400000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0002957700000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0002957700000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002374900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002363600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002374900000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002374900000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0002795000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002795000000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0002795000000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0002795000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000802300000000 ] - [ 0.0000000000000000, -0.0000046900000000, -0.0000877400000000 ] - [ 0.0000040700000000, 0.0000023500000000, -0.0000877400000000 ] - [ -0.0000040700000000, 0.0000023500000000, -0.0000877400000000 ] - [ 0.0000000000000000, 0.0000002600000000, 0.0002050900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002050200000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0002050900000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0002050900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001792700000000 ] - [ 0.0000000000000000, 0.0001958600000000, 0.0003945300000000 ] - [ -0.0001696200000000, -0.0000979300000000, 0.0003945300000000 ] - [ 0.0001696200000000, -0.0000979300000000, 0.0003945300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003253500000000 ] - [ 0.0000000000000000, 0.0001929500000000, 0.0005443700000000 ] - [ -0.0001671000000000, -0.0000964700000000, 0.0005443700000000 ] - [ 0.0001671000000000, -0.0000964700000000, 0.0005443700000000 ] - [ 0.0000000000000000, -0.0000050800000000, -0.0002550000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002594000000000 ] - [ -0.0000044000000000, 0.0000025400000000, -0.0002550000000000 ] - [ 0.0000044000000000, 0.0000025400000000, -0.0002550000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012544400000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0012539400000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0012539400000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0012539400000000 ] - [ 0.0000004000000000, -0.0000002300000000, 0.0006984800000000 ] - [ -0.0000004000000000, -0.0000002300000000, 0.0006984800000000 ] - [ 0.0000000000000000, 0.0000004600000000, 0.0006984800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006988600000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0010929800000000 ] - [ 0.0000002000000000, 0.0000001200000000, 0.0010929800000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0010929800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010927700000000 ] - [ -0.0000013700000000, 0.0000007900000000, 0.0005560300000000 ] - [ 0.0000013700000000, 0.0000007900000000, 0.0005560300000000 ] - [ 0.0000000000000000, -0.0000015800000000, 0.0005560300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005586400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009197600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009190600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009190600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009190600000000 ] - [ 0.0000000000000000, 0.0069870200000000, 0.0082696600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022487600000000 ] - [ 0.0060509400000000, -0.0034935100000000, 0.0082696600000000 ] - [ -0.0060509400000000, -0.0034935100000000, 0.0082696600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011627500000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0011640800000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0011640800000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0011640800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011227200000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0011233700000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0011233700000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0011233700000000 ] - [ 0.0000000000000000, -0.0000017000000000, -0.0008593200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011885000000000 ] - [ -0.0000014800000000, 0.0000008500000000, -0.0008593200000000 ] - [ 0.0000014800000000, 0.0000008500000000, -0.0008593200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010859700000000 ] - [ 0.0000000000000000, 0.0000007500000000, -0.0010749000000000 ] - [ -0.0000006500000000, -0.0000003700000000, -0.0010749000000000 ] - [ 0.0000006500000000, -0.0000003700000000, -0.0010749000000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0010625700000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0010625700000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0010625700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010632500000000 ] - [ 0.0000000000000000, 0.0001085900000000, -0.0013028200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012785900000000 ] - [ 0.0000940400000000, -0.0000542900000000, -0.0013028200000000 ] - [ -0.0000940400000000, -0.0000542900000000, -0.0013028200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008957000000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0008945400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0008945400000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0008945400000000 ] - [ 0.0000005700000000, -0.0000003300000000, 0.0005104100000000 ] - [ -0.0000005700000000, -0.0000003300000000, 0.0005104100000000 ] - [ 0.0000000000000000, 0.0000006600000000, 0.0005104100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005200300000000 ] - [ 0.0000933900000000, -0.0000539200000000, 0.0008551200000000 ] - [ -0.0000933900000000, -0.0000539200000000, 0.0008551200000000 ] - [ 0.0000000000000000, 0.0001078400000000, 0.0008551200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008784000000000 ] - [ -0.0000003900000000, 0.0000002300000000, 0.0009289100000000 ] - [ 0.0000003900000000, 0.0000002300000000, 0.0009289100000000 ] - [ 0.0000000000000000, -0.0000004500000000, 0.0009289100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009294400000000 ] - [ 0.0000000000000000, -0.0000009700000000, -0.0011587900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011618000000000 ] - [ -0.0000008400000000, 0.0000004900000000, -0.0011587900000000 ] - [ 0.0000008400000000, 0.0000004900000000, -0.0011587900000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0007570800000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0007570800000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0007570800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007574700000000 ] - [ -0.0000013000000000, 0.0000007500000000, 0.0008423200000000 ] - [ 0.0000013000000000, 0.0000007500000000, 0.0008423200000000 ] - [ 0.0000000000000000, -0.0000015000000000, 0.0008423200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005075900000000 ] - [ 0.0062405700000000, -0.0036029900000000, 0.0103789700000000 ] - [ -0.0062405700000000, -0.0036029900000000, 0.0103789700000000 ] - [ 0.0000000000000000, 0.0072059900000000, 0.0103789700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0042694400000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000001300000000, -0.0003156700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003156000000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0003156700000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0003156700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0332711700000000 ] - [ 0.0000000000000000, -0.0047183400000000, 0.0097221100000000 ] - [ 0.0040862000000000, 0.0023591700000000, 0.0097221100000000 ] - [ -0.0040862000000000, 0.0023591700000000, 0.0097221100000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0002085100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002083800000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0002085100000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0002085100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002668800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002657700000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0002668800000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0002668800000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0002241700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002241600000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0002241700000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0002241700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005985800000000 ] - [ 0.0000000000000000, 0.0000046700000000, -0.0005922600000000 ] - [ -0.0000040500000000, -0.0000023400000000, -0.0005922600000000 ] - [ 0.0000040500000000, -0.0000023400000000, -0.0005922600000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0002964500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002963900000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0002964500000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0002964500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000334600000000 ] - [ 0.0000000000000000, -0.0001934500000000, -0.0002443900000000 ] - [ 0.0001675400000000, 0.0000967300000000, -0.0002443900000000 ] - [ -0.0001675400000000, 0.0000967300000000, -0.0002443900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001299200000000 ] - [ 0.0000000000000000, -0.0001953700000000, -0.0000918900000000 ] - [ 0.0001692000000000, 0.0000976900000000, -0.0000918900000000 ] - [ -0.0001692000000000, 0.0000976900000000, -0.0000918900000000 ] - [ 0.0000000000000000, 0.0000051200000000, -0.0007618300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007573900000000 ] - [ 0.0000044400000000, -0.0000025600000000, -0.0007618300000000 ] - [ -0.0000044400000000, -0.0000025600000000, -0.0007618300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010015900000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0010019400000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0010019400000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0010019400000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0009518100000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0009518100000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0009518100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009514000000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0013468200000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0013468200000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0013468200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013470400000000 ] - [ 0.0000013900000000, -0.0000008000000000, 0.0008100800000000 ] - [ -0.0000013900000000, -0.0000008000000000, 0.0008100800000000 ] - [ 0.0000000000000000, 0.0000016100000000, 0.0008100800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008074600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006654700000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0006660200000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0006660200000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0006660200000000 ] - [ 0.0000000000000000, -0.0072174200000000, -0.0097955600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0036813500000000 ] - [ -0.0062504700000000, 0.0036087100000000, -0.0097955600000000 ] - [ 0.0062504700000000, 0.0036087100000000, -0.0097955600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009108600000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0009096100000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0009096100000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0009096100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008706200000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0008697800000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0008697800000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0008697800000000 ] - [ 0.0000000000000000, 0.0000019100000000, -0.0008880700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005543400000000 ] - [ 0.0000016600000000, -0.0000009600000000, -0.0008880700000000 ] - [ -0.0000016600000000, -0.0000009600000000, -0.0008880700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008176600000000 ] - [ 0.0000000000000000, -0.0000007400000000, -0.0008292600000000 ] - [ 0.0000006400000000, 0.0000003700000000, -0.0008292600000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0008292600000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0013158700000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0013158700000000 ] - [ 0.0000000000000000, 0.0000003500000000, 0.0013158700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013152100000000 ] - [ 0.0000000000000000, -0.0001079300000000, -0.0010327100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010556900000000 ] - [ -0.0000934700000000, 0.0000539600000000, -0.0010327100000000 ] - [ 0.0000934700000000, 0.0000539600000000, -0.0010327100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006403700000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0006415500000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0006415500000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0006415500000000 ] - [ -0.0000005700000000, 0.0000003300000000, 0.0007681700000000 ] - [ 0.0000005700000000, 0.0000003300000000, 0.0007681700000000 ] - [ 0.0000000000000000, -0.0000006600000000, 0.0007681700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007585600000000 ] - [ -0.0000939200000000, 0.0000542300000000, 0.0011257400000000 ] - [ 0.0000939200000000, 0.0000542300000000, 0.0011257400000000 ] - [ 0.0000000000000000, -0.0001084500000000, 0.0011257400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011012100000000 ] - [ 0.0000004000000000, -0.0000002300000000, 0.0011823800000000 ] - [ -0.0000004000000000, -0.0000002300000000, 0.0011823800000000 ] - [ 0.0000000000000000, 0.0000004600000000, 0.0011823800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011818600000000 ] - [ 0.0000000000000000, 0.0000009900000000, -0.0009110200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009080400000000 ] - [ 0.0000008600000000, -0.0000005000000000, -0.0009110200000000 ] - [ -0.0000008600000000, -0.0000005000000000, -0.0009110200000000 ] - [ 0.0000001100000000, -0.0000000700000000, 0.0010099600000000 ] - [ -0.0000001100000000, -0.0000000700000000, 0.0010099600000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0010099600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010095600000000 ] - [ 0.0000011800000000, -0.0000006800000000, 0.0008121100000000 ] - [ -0.0000011800000000, -0.0000006800000000, 0.0008121100000000 ] - [ 0.0000000000000000, 0.0000013600000000, 0.0008121100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011422000000000 ] - [ -0.0060414700000000, 0.0034880400000000, -0.0076796800000000 ] - [ 0.0060414700000000, 0.0034880400000000, -0.0076796800000000 ] - [ 0.0000000000000000, -0.0069760800000000, -0.0076796800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016633000000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000015200000000, -0.0000000400000000, -0.0000640700000000 ] - [ -0.0000001200000000, -0.0000000800000000, -0.0000640200000000 ] - [ -0.0000004400000000, -0.0000002600000000, -0.0000640200000000 ] - [ -0.0000004900000000, 0.0000001400000000, -0.0000640200000000 ] - [ -0.0000007400000000, -0.0000001000000000, 0.0004396800000000 ] - [ -0.0000004200000000, -0.0000001100000000, 0.0004396900000000 ] - [ -0.0000000400000000, -0.0000004600000000, 0.0004394800000000 ] - [ -0.0000000400000000, 0.0000003300000000, 0.0004398500000000 ] - [ -0.0337413000000000, 0.0000006800000000, 0.0000350500000000 ] - [ 0.0114485600000000, 0.0000008900000000, 0.0000428800000000 ] - [ 0.0003813900000000, -0.0063891400000000, 0.0041299000000000 ] - [ 0.0003812600000000, 0.0063882300000000, -0.0040428100000000 ] - [ 0.0000079800000000, -0.0000000400000000, -0.0000143600000000 ] - [ -0.0000081700000000, -0.0000000200000000, -0.0000143200000000 ] - [ -0.0000002500000000, 0.0000045900000000, -0.0000183000000000 ] - [ -0.0000002600000000, -0.0000045700000000, -0.0000103200000000 ] - [ -0.0000856100000000, -0.0000004100000000, 0.0000283700000000 ] - [ 0.0000840500000000, 0.0000004400000000, 0.0000275000000000 ] - [ 0.0000459800000000, -0.0000215700000000, 0.0001962600000000 ] - [ 0.0000473800000000, 0.0000215700000000, -0.0001399500000000 ] - [ 0.0000000200000000, 0.0000000800000000, -0.0003388300000000 ] - [ 0.0000001300000000, 0.0000000500000000, -0.0003388400000000 ] - [ -0.0000002300000000, 0.0000001600000000, -0.0003388400000000 ] - [ -0.0000003100000000, -0.0000001600000000, -0.0003388100000000 ] - [ 0.0000012700000000, -0.0000001000000000, -0.0000446400000000 ] - [ -0.0000012000000000, -0.0000000300000000, -0.0000446900000000 ] - [ -0.0000005400000000, 0.0000002900000000, -0.0000446600000000 ] - [ -0.0000004600000000, -0.0000005200000000, -0.0000446900000000 ] - [ -0.0000014500000000, -0.0000000200000000, 0.0000747900000000 ] - [ -0.0000008900000000, -0.0000000300000000, 0.0000747900000000 ] - [ -0.0000005300000000, -0.0000005400000000, 0.0000749200000000 ] - [ -0.0000005400000000, 0.0000004700000000, 0.0000746700000000 ] - [ 0.0000082800000000, -0.0000001300000000, 0.0002273600000000 ] - [ -0.0000104900000000, -0.0000001500000000, 0.0002273800000000 ] - [ -0.0000007100000000, 0.0000050900000000, 0.0002314000000000 ] - [ -0.0000006800000000, -0.0000052600000000, 0.0002233200000000 ] - [ -0.0000853100000000, 0.0000004300000000, -0.0005074700000000 ] - [ 0.0000840900000000, -0.0000004200000000, -0.0005066600000000 ] - [ 0.0000474300000000, -0.0000214800000000, -0.0003389700000000 ] - [ 0.0000459300000000, 0.0000217300000000, -0.0006755400000000 ] - [ -0.0000237800000000, -0.0000003000000000, -0.0011303300000000 ] - [ -0.0002347200000000, -0.0000002600000000, -0.0011286500000000 ] - [ -0.0000047000000000, -0.0000109800000000, -0.0011756300000000 ] - [ -0.0000045700000000, 0.0000111200000000, -0.0010835400000000 ] - [ -0.0000005900000000, -0.0000003600000000, 0.0008272500000000 ] - [ -0.0000006100000000, 0.0000006200000000, 0.0008275300000000 ] - [ -0.0000007600000000, 0.0000001300000000, 0.0008274300000000 ] - [ 0.0000002500000000, 0.0000001400000000, 0.0008273600000000 ] - [ -0.0000008000000000, -0.0000000100000000, 0.0012214500000000 ] - [ -0.0000007900000000, 0.0000002800000000, 0.0012222700000000 ] - [ -0.0000003400000000, 0.0000001600000000, 0.0012218500000000 ] - [ -0.0000005500000000, 0.0000001400000000, 0.0012218700000000 ] - [ -0.0000052500000000, 0.0000109800000000, 0.0007314200000000 ] - [ -0.0000051400000000, -0.0000110900000000, 0.0006389400000000 ] - [ -0.0002347500000000, 0.0000003000000000, 0.0006842200000000 ] - [ -0.0000243100000000, 0.0000003300000000, 0.0006859300000000 ] - [ 0.0000004200000000, -0.0000002400000000, -0.0007934700000000 ] - [ 0.0000008400000000, -0.0000002300000000, -0.0007934600000000 ] - [ 0.0000003000000000, -0.0000001500000000, -0.0007940300000000 ] - [ 0.0000002600000000, -0.0000003100000000, -0.0007928800000000 ] - [ -0.0000006100000000, 0.0000001100000000, -0.0007187000000000 ] - [ -0.0000010500000000, 0.0000001100000000, -0.0007187200000000 ] - [ -0.0000021200000000, -0.0000004900000000, -0.0007188000000000 ] - [ -0.0000021400000000, 0.0000007500000000, -0.0007186300000000 ] - [ -0.0000008500000000, -0.0000003200000000, -0.0010380400000000 ] - [ -0.0000009100000000, -0.0000003400000000, -0.0010380800000000 ] - [ 0.0000000300000000, -0.0000008500000000, -0.0010378100000000 ] - [ -0.0000000100000000, 0.0000001600000000, -0.0010382100000000 ] - [ 0.0000006500000000, -0.0000001400000000, -0.0009977500000000 ] - [ -0.0000022800000000, -0.0000001900000000, -0.0009977700000000 ] - [ 0.0000004300000000, -0.0000000400000000, -0.0009873300000000 ] - [ 0.0000004200000000, -0.0000003100000000, -0.0010081600000000 ] - [ -0.0000037200000000, -0.0000000300000000, -0.0008742400000000 ] - [ 0.0000027600000000, -0.0000000400000000, -0.0008742900000000 ] - [ -0.0000003600000000, -0.0000018200000000, -0.0008720100000000 ] - [ -0.0000003800000000, 0.0000017900000000, -0.0008765600000000 ] - [ 0.0001404700000000, -0.0000001400000000, -0.0009535900000000 ] - [ -0.0001105700000000, 0.0000002700000000, -0.0009533100000000 ] - [ -0.0000126700000000, 0.0000883000000000, -0.0010146500000000 ] - [ -0.0000120200000000, -0.0000881900000000, -0.0008923500000000 ] - [ 0.0059566900000000, 0.0033302600000000, 0.0092516900000000 ] - [ 0.0057063700000000, -0.0031422200000000, -0.0065913500000000 ] - [ -0.0009422900000000, 0.0000032100000000, 0.0011922800000000 ] - [ 0.0002271900000000, 0.0000261600000000, 0.0011682500000000 ] - [ -0.0000012200000000, 0.0000002200000000, -0.0011689500000000 ] - [ -0.0000000100000000, 0.0000002300000000, -0.0011689800000000 ] - [ -0.0000012700000000, -0.0000005100000000, -0.0011689300000000 ] - [ -0.0000012700000000, 0.0000009500000000, -0.0011689200000000 ] - [ 0.0002273100000000, -0.0000261300000000, -0.0007461000000000 ] - [ -0.0009415400000000, -0.0000031200000000, -0.0007702300000000 ] - [ 0.0059623600000000, -0.0033334200000000, -0.0088356200000000 ] - [ 0.0057117300000000, 0.0031453400000000, 0.0070192900000000 ] - [ -0.0000000200000000, -0.0000001600000000, 0.0006405300000000 ] - [ 0.0000000100000000, -0.0000000700000000, 0.0006413000000000 ] - [ -0.0000003300000000, -0.0000001200000000, 0.0006408800000000 ] - [ 0.0000000600000000, -0.0000001000000000, 0.0006408700000000 ] - [ 0.0000003200000000, -0.0000006700000000, 0.0009820400000000 ] - [ 0.0000003400000000, 0.0000004200000000, 0.0010033100000000 ] - [ -0.0000026200000000, -0.0000001200000000, 0.0009927000000000 ] - [ 0.0000013200000000, -0.0000001100000000, 0.0009926400000000 ] - [ -0.0000006000000000, 0.0000018700000000, 0.0010592100000000 ] - [ -0.0000006000000000, -0.0000015700000000, 0.0010558700000000 ] - [ 0.0000026700000000, 0.0000001300000000, 0.0010575500000000 ] - [ -0.0000035700000000, 0.0000001100000000, 0.0010575600000000 ] - [ 0.0000004300000000, 0.0000003700000000, -0.0010360800000000 ] - [ -0.0000012200000000, 0.0000003500000000, -0.0010360100000000 ] - [ -0.0000013500000000, 0.0000003000000000, -0.0010360600000000 ] - [ -0.0000013600000000, 0.0000004400000000, -0.0010360100000000 ] - [ -0.0000131400000000, -0.0000882500000000, 0.0009465700000000 ] - [ -0.0000125200000000, 0.0000885800000000, 0.0008246500000000 ] - [ -0.0001115800000000, -0.0000000800000000, 0.0008853900000000 ] - [ 0.0001403100000000, 0.0000003100000000, 0.0008856400000000 ] - [ 0.0000000300000000, 0.0000003900000000, 0.0008285100000000 ] - [ 0.0000000300000000, -0.0000006200000000, 0.0008290100000000 ] - [ -0.0000008900000000, -0.0000001200000000, 0.0008287800000000 ] - [ -0.0000008600000000, -0.0000001200000000, 0.0008287800000000 ] - [ 0.0000002100000000, -0.0000002900000000, 0.0013067700000000 ] - [ 0.0000002200000000, 0.0000000100000000, 0.0013057000000000 ] - [ 0.0000006800000000, -0.0000001100000000, 0.0013062400000000 ] - [ 0.0000004700000000, -0.0000001100000000, 0.0013062400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001898800000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0001890800000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0001890800000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0001890800000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0006920900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006919500000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0006920900000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0006920900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0327913200000000 ] - [ 0.0000000000000000, -0.0047187600000000, -0.0092378800000000 ] - [ 0.0040865700000000, 0.0023593800000000, -0.0092378800000000 ] - [ -0.0040865700000000, 0.0023593800000000, -0.0092378800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002444900000000 ] - [ 0.0000000000000000, 0.0000046500000000, 0.0002381500000000 ] - [ -0.0000040300000000, -0.0000023200000000, 0.0002381500000000 ] - [ 0.0000040300000000, -0.0000023200000000, 0.0002381500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001375700000000 ] - [ 0.0000000000000000, -0.0001930800000000, 0.0003473200000000 ] - [ 0.0001672100000000, 0.0000965400000000, 0.0003473200000000 ] - [ -0.0001672100000000, 0.0000965400000000, 0.0003473200000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0000865600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000877200000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0000865600000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0000865600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002070000000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002064200000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002064200000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002064200000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0003271000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003270300000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0003271000000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0003271000000000 ] - [ 0.0000000000000000, -0.0000030400000000, 0.0004780600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004805900000000 ] - [ -0.0000026300000000, 0.0000015200000000, 0.0004780600000000 ] - [ 0.0000026300000000, 0.0000015200000000, 0.0004780600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004083200000000 ] - [ 0.0000000000000000, -0.0001954400000000, -0.0001876600000000 ] - [ 0.0001692600000000, 0.0000977200000000, -0.0001876600000000 ] - [ -0.0001692600000000, 0.0000977200000000, -0.0001876600000000 ] - [ 0.0000000000000000, 0.0000015200000000, -0.0011160900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014443400000000 ] - [ 0.0000013100000000, -0.0000007600000000, -0.0011160900000000 ] - [ -0.0000013100000000, -0.0000007600000000, -0.0011160900000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0007025500000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0007025500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007029200000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0007025500000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0010961900000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0010961900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010969100000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0010961900000000 ] - [ -0.0000013500000000, -0.0000007800000000, 0.0007007500000000 ] - [ 0.0000013500000000, -0.0000007800000000, 0.0007007500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003680300000000 ] - [ 0.0000000000000000, 0.0000015600000000, 0.0007007500000000 ] - [ 0.0000000000000000, -0.0000004600000000, -0.0009203700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009199800000000 ] - [ -0.0000004000000000, 0.0000002300000000, -0.0009203700000000 ] - [ 0.0000004000000000, 0.0000002300000000, -0.0009203700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008453000000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0008468600000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0008468600000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0008468600000000 ] - [ 0.0000000000000000, 0.0000002400000000, -0.0011656700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011659800000000 ] - [ 0.0000002100000000, -0.0000001200000000, -0.0011656700000000 ] - [ -0.0000002100000000, -0.0000001200000000, -0.0011656700000000 ] - [ 0.0000000000000000, -0.0000006800000000, -0.0011271500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011174900000000 ] - [ -0.0000005900000000, 0.0000003400000000, -0.0011271500000000 ] - [ 0.0000005900000000, 0.0000003400000000, -0.0011271500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010015200000000 ] - [ 0.0000000000000000, -0.0000020100000000, -0.0010016400000000 ] - [ 0.0000017400000000, 0.0000010100000000, -0.0010016400000000 ] - [ -0.0000017400000000, 0.0000010100000000, -0.0010016400000000 ] - [ 0.0000000000000000, -0.0001083400000000, -0.0010877500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010633900000000 ] - [ -0.0000938200000000, 0.0000541700000000, -0.0010877500000000 ] - [ 0.0000938200000000, 0.0000541700000000, -0.0010877500000000 ] - [ 0.0062434100000000, 0.0036046400000000, 0.0102678100000000 ] - [ -0.0062434100000000, 0.0036046400000000, 0.0102678100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0041574000000000 ] - [ 0.0000000000000000, -0.0072092700000000, 0.0102678100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012974000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012966000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012966000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012966000000000 ] - [ 0.0000000000000000, -0.0069834900000000, 0.0082167300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021959200000000 ] - [ -0.0060478800000000, 0.0034917500000000, 0.0082167300000000 ] - [ 0.0060478800000000, 0.0034917500000000, 0.0082167300000000 ] - [ -0.0000004000000000, -0.0000002300000000, 0.0005150300000000 ] - [ 0.0000004000000000, -0.0000002300000000, 0.0005150300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005155600000000 ] - [ 0.0000000000000000, 0.0000004600000000, 0.0005150300000000 ] - [ 0.0000005100000000, 0.0000002900000000, 0.0008653700000000 ] - [ -0.0000005100000000, 0.0000002900000000, 0.0008653700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008750300000000 ] - [ 0.0000000000000000, -0.0000005900000000, 0.0008653700000000 ] - [ -0.0000008600000000, -0.0000005000000000, 0.0009333300000000 ] - [ 0.0000008600000000, -0.0000005000000000, 0.0009333300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009302100000000 ] - [ 0.0000000000000000, 0.0000009900000000, 0.0009333300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011615500000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0011621000000000 ] - [ -0.0000000300000000, -0.0000000100000000, -0.0011621000000000 ] - [ 0.0000000300000000, -0.0000000100000000, -0.0011621000000000 ] - [ 0.0000932500000000, 0.0000538400000000, 0.0007516600000000 ] - [ -0.0000932500000000, 0.0000538400000000, 0.0007516600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007745500000000 ] - [ 0.0000000000000000, -0.0001076700000000, 0.0007516600000000 ] - [ -0.0000002000000000, -0.0000001200000000, 0.0007031100000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0007031100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007029900000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0007031100000000 ] - [ 0.0000004600000000, 0.0000002600000000, 0.0011807000000000 ] - [ -0.0000004600000000, 0.0000002600000000, 0.0011807000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011809100000000 ] - [ 0.0000000000000000, -0.0000005300000000, 0.0011807000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0003183800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003156100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003156100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003156100000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0001885000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001886300000000 ] - [ 0.0000000800000000, -0.0000000400000000, 0.0001885000000000 ] - [ -0.0000000800000000, -0.0000000400000000, 0.0001885000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0327859000000000 ] - [ 0.0000000000000000, 0.0047189500000000, 0.0093273100000000 ] - [ -0.0040867300000000, -0.0023594800000000, 0.0093273100000000 ] - [ 0.0040867300000000, -0.0023594800000000, 0.0093273100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002730300000000 ] - [ 0.0000000000000000, -0.0000046900000000, -0.0002661500000000 ] - [ 0.0000040600000000, 0.0000023400000000, -0.0002661500000000 ] - [ -0.0000040600000000, 0.0000023400000000, -0.0002661500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000767600000000 ] - [ 0.0000000000000000, 0.0001955100000000, -0.0002911100000000 ] - [ -0.0001693200000000, -0.0000977500000000, -0.0002911100000000 ] - [ 0.0001693200000000, -0.0000977500000000, -0.0002911100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0005915600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005904400000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0005915600000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0005915600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002964200000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0002957000000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0002957000000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0002957000000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0001762600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001762000000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0001762600000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0001762600000000 ] - [ 0.0000000000000000, 0.0000030500000000, -0.0000232900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000258000000000 ] - [ 0.0000026400000000, -0.0000015300000000, -0.0000232900000000 ] - [ -0.0000026400000000, -0.0000015300000000, -0.0000232900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006097400000000 ] - [ 0.0000000000000000, 0.0001930400000000, -0.0008268200000000 ] - [ -0.0001671800000000, -0.0000965200000000, -0.0008268200000000 ] - [ 0.0001671800000000, -0.0000965200000000, -0.0008268200000000 ] - [ 0.0000000000000000, -0.0000016500000000, -0.0011421900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008092400000000 ] - [ -0.0000014300000000, 0.0000008300000000, -0.0011421900000000 ] - [ 0.0000014300000000, 0.0000008300000000, -0.0011421900000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0009521400000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0009521400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009517500000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0009521400000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0013471300000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0013471300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013463500000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0013471300000000 ] - [ 0.0000011700000000, 0.0000006700000000, 0.0006703500000000 ] - [ -0.0000011700000000, 0.0000006700000000, 0.0006703500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009985700000000 ] - [ 0.0000000000000000, -0.0000013500000000, 0.0006703500000000 ] - [ 0.0000000000000000, 0.0000004100000000, -0.0006652300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006655900000000 ] - [ 0.0000003600000000, -0.0000002100000000, -0.0006652300000000 ] - [ -0.0000003600000000, -0.0000002100000000, -0.0006652300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005905400000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0005891400000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0005891400000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0005891400000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0009091000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009088800000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0009091000000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0009091000000000 ] - [ 0.0000000000000000, 0.0000006500000000, -0.0008670900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008766900000000 ] - [ 0.0000005600000000, -0.0000003200000000, -0.0008670900000000 ] - [ -0.0000005600000000, -0.0000003200000000, -0.0008670900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007450500000000 ] - [ 0.0000000000000000, 0.0000020100000000, -0.0007454100000000 ] - [ -0.0000017400000000, -0.0000010100000000, -0.0007454100000000 ] - [ 0.0000017400000000, -0.0000010100000000, -0.0007454100000000 ] - [ 0.0000000000000000, 0.0001077300000000, -0.0008174000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008404500000000 ] - [ 0.0000932900000000, -0.0000538600000000, -0.0008174000000000 ] - [ -0.0000932900000000, -0.0000538600000000, -0.0008174000000000 ] - [ -0.0060442400000000, -0.0034896500000000, -0.0077947700000000 ] - [ 0.0060442400000000, -0.0034896500000000, -0.0077947700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017776800000000 ] - [ 0.0000000000000000, 0.0069792900000000, -0.0077947700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010392700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010399000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010399000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010399000000000 ] - [ 0.0000000000000000, 0.0072138400000000, -0.0098449800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0037311000000000 ] - [ 0.0062473700000000, -0.0036069200000000, -0.0098449800000000 ] - [ -0.0062473700000000, -0.0036069200000000, -0.0098449800000000 ] - [ 0.0000003900000000, 0.0000002300000000, 0.0007669000000000 ] - [ -0.0000003900000000, 0.0000002300000000, 0.0007669000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007663800000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0007669000000000 ] - [ -0.0000005000000000, -0.0000002900000000, 0.0011195300000000 ] - [ 0.0000005000000000, -0.0000002900000000, 0.0011195300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011098500000000 ] - [ 0.0000000000000000, 0.0000005800000000, 0.0011195300000000 ] - [ 0.0000008100000000, 0.0000004700000000, 0.0011818200000000 ] - [ -0.0000008100000000, 0.0000004700000000, 0.0011818200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011848000000000 ] - [ 0.0000000000000000, -0.0000009300000000, 0.0011818200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009089400000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0009082500000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0009082500000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0009082500000000 ] - [ -0.0000938500000000, -0.0000541900000000, 0.0010197400000000 ] - [ 0.0000938500000000, -0.0000541900000000, 0.0010197400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009955100000000 ] - [ 0.0000000000000000, 0.0001083700000000, 0.0010197400000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0009541000000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0009541000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009543400000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0009541000000000 ] - [ -0.0000004600000000, -0.0000002600000000, 0.0014314100000000 ] - [ 0.0000004600000000, -0.0000002600000000, 0.0014314100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014312300000000 ] - [ 0.0000000000000000, 0.0000005300000000, 0.0014314100000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000853900000000, -0.0000004900000000, -0.0000637900000000 ] - [ 0.0000841400000000, 0.0000004000000000, -0.0000646500000000 ] - [ 0.0000460900000000, -0.0000216300000000, 0.0001043400000000 ] - [ 0.0000475300000000, 0.0000214600000000, -0.0002323800000000 ] - [ -0.0000000600000000, -0.0000001100000000, 0.0004394800000000 ] - [ 0.0000001400000000, -0.0000001100000000, 0.0004394900000000 ] - [ -0.0000003000000000, 0.0000000800000000, 0.0004394400000000 ] - [ -0.0000003000000000, -0.0000002100000000, 0.0004394900000000 ] - [ 0.0000080900000000, -0.0000000100000000, 0.0000432200000000 ] - [ -0.0000081500000000, 0.0000000000000000, 0.0000431900000000 ] - [ -0.0000002200000000, 0.0000046400000000, 0.0000392500000000 ] - [ -0.0000001600000000, -0.0000045400000000, 0.0000472300000000 ] - [ -0.0337490800000000, 0.0000006300000000, 0.0000004300000000 ] - [ 0.0114480300000000, 0.0000008600000000, -0.0000150300000000 ] - [ 0.0003813200000000, -0.0063888900000000, 0.0040717700000000 ] - [ 0.0003811600000000, 0.0063879400000000, -0.0041005300000000 ] - [ -0.0000856500000000, 0.0000003800000000, 0.0000273600000000 ] - [ 0.0000840900000000, -0.0000005100000000, 0.0000282200000000 ] - [ 0.0000475300000000, -0.0000215000000000, 0.0001959800000000 ] - [ 0.0000459900000000, 0.0000216000000000, -0.0001407200000000 ] - [ -0.0000003600000000, 0.0000000800000000, -0.0003390300000000 ] - [ -0.0000007000000000, 0.0000000600000000, -0.0003390500000000 ] - [ 0.0000000400000000, -0.0000002200000000, -0.0003387200000000 ] - [ -0.0000000400000000, 0.0000002100000000, -0.0003393200000000 ] - [ 0.0000080900000000, -0.0000000800000000, -0.0000449100000000 ] - [ -0.0000082500000000, -0.0000000400000000, -0.0000448900000000 ] - [ -0.0000003600000000, 0.0000044800000000, -0.0000488500000000 ] - [ -0.0000002600000000, -0.0000046900000000, -0.0000409200000000 ] - [ -0.0000015200000000, -0.0000000100000000, 0.0000745800000000 ] - [ -0.0000008700000000, -0.0000000300000000, 0.0000746000000000 ] - [ -0.0000005800000000, -0.0000005600000000, 0.0000744700000000 ] - [ -0.0000006000000000, 0.0000004700000000, 0.0000747200000000 ] - [ -0.0000016000000000, -0.0000001300000000, 0.0002271800000000 ] - [ -0.0000009100000000, -0.0000001500000000, 0.0002271700000000 ] - [ -0.0000006400000000, -0.0000006400000000, 0.0002273100000000 ] - [ -0.0000006400000000, 0.0000004700000000, 0.0002270300000000 ] - [ 0.0000015800000000, 0.0000000900000000, -0.0005072000000000 ] - [ -0.0000001700000000, 0.0000000500000000, -0.0005073100000000 ] - [ -0.0000004500000000, -0.0000000900000000, -0.0005073000000000 ] - [ -0.0000004800000000, 0.0000002900000000, -0.0005072500000000 ] - [ 0.0001410300000000, -0.0000003200000000, -0.0011295000000000 ] - [ -0.0001111500000000, 0.0000001000000000, -0.0011292800000000 ] - [ -0.0000126200000000, 0.0000883900000000, -0.0011904100000000 ] - [ -0.0000119800000000, -0.0000886700000000, -0.0010684600000000 ] - [ -0.0000006000000000, 0.0000018400000000, 0.0008289000000000 ] - [ -0.0000006100000000, -0.0000015900000000, 0.0008255300000000 ] - [ 0.0000026700000000, 0.0000001300000000, 0.0008272700000000 ] - [ -0.0000035800000000, 0.0000001500000000, 0.0008271500000000 ] - [ -0.0000131800000000, -0.0000883900000000, 0.0012828000000000 ] - [ -0.0000125500000000, 0.0000886800000000, 0.0011606800000000 ] - [ -0.0001117100000000, -0.0000000400000000, 0.0012215300000000 ] - [ 0.0001404900000000, 0.0000003300000000, 0.0012218100000000 ] - [ -0.0000002200000000, 0.0000000600000000, 0.0006851100000000 ] - [ -0.0000002600000000, 0.0000002300000000, 0.0006840600000000 ] - [ 0.0000003300000000, 0.0000001300000000, 0.0006846000000000 ] - [ -0.0000001000000000, 0.0000001500000000, 0.0006846000000000 ] - [ -0.0000239400000000, -0.0000004200000000, -0.0007948300000000 ] - [ -0.0002354800000000, -0.0000003900000000, -0.0007931300000000 ] - [ -0.0000047700000000, -0.0000111300000000, -0.0008401800000000 ] - [ -0.0000046900000000, 0.0000110700000000, -0.0007480200000000 ] - [ 0.0000002600000000, 0.0000001100000000, -0.0007189300000000 ] - [ -0.0000013700000000, 0.0000001100000000, -0.0007189300000000 ] - [ -0.0000015000000000, 0.0000000500000000, -0.0007189400000000 ] - [ -0.0000015200000000, 0.0000002100000000, -0.0007189200000000 ] - [ 0.0000005700000000, -0.0000003200000000, -0.0010382400000000 ] - [ -0.0000023900000000, -0.0000003500000000, -0.0010383000000000 ] - [ 0.0000003400000000, -0.0000002000000000, -0.0010277800000000 ] - [ 0.0000003000000000, -0.0000004700000000, -0.0010486800000000 ] - [ 0.0002265200000000, -0.0000262200000000, -0.0009746200000000 ] - [ -0.0009415600000000, -0.0000032600000000, -0.0009987700000000 ] - [ 0.0059655900000000, -0.0033358200000000, -0.0090668800000000 ] - [ 0.0057148100000000, 0.0031474300000000, 0.0067933200000000 ] - [ -0.0000013700000000, -0.0000000200000000, -0.0008744700000000 ] - [ -0.0000001600000000, -0.0000000400000000, -0.0008745000000000 ] - [ -0.0000014200000000, -0.0000007400000000, -0.0008745100000000 ] - [ -0.0000014400000000, 0.0000007100000000, -0.0008744800000000 ] - [ 0.0000001300000000, 0.0000000500000000, -0.0009536500000000 ] - [ 0.0000003500000000, 0.0000000700000000, -0.0009536700000000 ] - [ -0.0000001100000000, 0.0000002200000000, -0.0009532700000000 ] - [ -0.0000001000000000, -0.0000000700000000, -0.0009540600000000 ] - [ -0.0000001200000000, 0.0000000000000000, 0.0011808900000000 ] - [ -0.0000001000000000, 0.0000002900000000, 0.0012018300000000 ] - [ -0.0000028300000000, 0.0000001500000000, 0.0011913400000000 ] - [ 0.0000001400000000, 0.0000001200000000, 0.0011913200000000 ] - [ 0.0000001600000000, 0.0000002100000000, -0.0011691600000000 ] - [ -0.0000006900000000, 0.0000002300000000, -0.0011691900000000 ] - [ 0.0000005500000000, 0.0000009300000000, -0.0011690800000000 ] - [ 0.0000005400000000, -0.0000004900000000, -0.0011691900000000 ] - [ -0.0000029800000000, -0.0000000500000000, -0.0007696300000000 ] - [ 0.0000032700000000, -0.0000000600000000, -0.0007696600000000 ] - [ -0.0000000200000000, -0.0000017900000000, -0.0007713100000000 ] - [ 0.0000000000000000, 0.0000016800000000, -0.0007678900000000 ] - [ -0.0000003800000000, -0.0000003100000000, 0.0006404800000000 ] - [ -0.0000003200000000, 0.0000000800000000, 0.0006410000000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0006407100000000 ] - [ -0.0000000100000000, -0.0000000900000000, 0.0006407100000000 ] - [ 0.0000000300000000, 0.0000004000000000, 0.0009922900000000 ] - [ 0.0000000400000000, -0.0000006500000000, 0.0009926800000000 ] - [ -0.0000008800000000, -0.0000001300000000, 0.0009924900000000 ] - [ -0.0000008400000000, -0.0000001200000000, 0.0009924500000000 ] - [ 0.0059572000000000, 0.0033306600000000, 0.0091179500000000 ] - [ 0.0057068100000000, -0.0031425900000000, -0.0067259100000000 ] - [ -0.0009422700000000, 0.0000032000000000, 0.0010581600000000 ] - [ 0.0002270100000000, 0.0000261500000000, 0.0010340900000000 ] - [ -0.0000012500000000, 0.0000003600000000, -0.0010363000000000 ] - [ -0.0000001000000000, 0.0000003500000000, -0.0010362300000000 ] - [ -0.0000004300000000, 0.0000001800000000, -0.0010364800000000 ] - [ -0.0000004400000000, 0.0000005600000000, -0.0010360100000000 ] - [ -0.0000052700000000, 0.0000109000000000, 0.0009321200000000 ] - [ -0.0000051800000000, -0.0000110000000000, 0.0008395100000000 ] - [ -0.0002362000000000, 0.0000002800000000, 0.0008847900000000 ] - [ -0.0000241900000000, 0.0000002800000000, 0.0008864700000000 ] - [ -0.0000001700000000, -0.0000005900000000, 0.0008283900000000 ] - [ -0.0000001600000000, 0.0000003700000000, 0.0008287800000000 ] - [ -0.0000003200000000, -0.0000001200000000, 0.0008286000000000 ] - [ 0.0000006600000000, -0.0000001200000000, 0.0008286100000000 ] - [ -0.0000000400000000, -0.0000001900000000, 0.0013057000000000 ] - [ -0.0000000200000000, -0.0000001000000000, 0.0013064400000000 ] - [ -0.0000003400000000, -0.0000001100000000, 0.0013060800000000 ] - [ 0.0000000600000000, -0.0000001100000000, 0.0013060700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000376600000000 ] - [ 0.0000000000000000, -0.0001933300000000, 0.0002548200000000 ] - [ 0.0001674300000000, 0.0000966600000000, 0.0002548200000000 ] - [ -0.0001674300000000, 0.0000966600000000, 0.0002548200000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0006914200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006903200000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0006914200000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0006914200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003022900000000 ] - [ 0.0000000000000000, 0.0000046700000000, 0.0002954100000000 ] - [ -0.0000040400000000, -0.0000023300000000, 0.0002954100000000 ] - [ 0.0000040400000000, -0.0000023300000000, 0.0002954100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0327349800000000 ] - [ 0.0000000000000000, -0.0047184800000000, -0.0092974400000000 ] - [ 0.0040863200000000, 0.0023592400000000, -0.0092974400000000 ] - [ -0.0040863200000000, 0.0023592400000000, -0.0092974400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001318800000000 ] - [ 0.0000000000000000, -0.0001956000000000, 0.0003468700000000 ] - [ 0.0001694000000000, 0.0000978000000000, 0.0003468700000000 ] - [ -0.0001694000000000, 0.0000978000000000, 0.0003468700000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0000881200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000880800000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0000881200000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0000881200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002117700000000 ] - [ 0.0000000000000000, 0.0000046700000000, 0.0002051600000000 ] - [ -0.0000040500000000, -0.0000023400000000, 0.0002051600000000 ] - [ 0.0000040500000000, -0.0000023400000000, 0.0002051600000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0003263200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003263100000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0003263200000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0003263200000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0004769000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004768100000000 ] - [ 0.0000001300000000, -0.0000000800000000, 0.0004769000000000 ] - [ -0.0000001300000000, -0.0000000800000000, 0.0004769000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002530800000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002557800000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0002557800000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0002557800000000 ] - [ 0.0000000000000000, -0.0001084200000000, -0.0012644300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012402400000000 ] - [ -0.0000939000000000, 0.0000542100000000, -0.0012644300000000 ] - [ 0.0000939000000000, 0.0000542100000000, -0.0012644300000000 ] - [ -0.0000008500000000, -0.0000004900000000, 0.0006999800000000 ] - [ 0.0000008500000000, -0.0000004900000000, 0.0006999800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006970000000000 ] - [ 0.0000000000000000, 0.0000009800000000, 0.0006999800000000 ] - [ 0.0000933400000000, 0.0000538900000000, 0.0010850400000000 ] - [ -0.0000933400000000, 0.0000538900000000, 0.0010850400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011079600000000 ] - [ 0.0000000000000000, -0.0001077800000000, 0.0010850400000000 ] - [ 0.0000003800000000, 0.0000002200000000, 0.0005563300000000 ] - [ -0.0000003800000000, 0.0000002200000000, 0.0005563300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005566900000000 ] - [ 0.0000000000000000, -0.0000004400000000, 0.0005563300000000 ] - [ 0.0000000000000000, 0.0000013300000000, -0.0007792700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011082100000000 ] - [ 0.0000011500000000, -0.0000006600000000, -0.0007792700000000 ] - [ -0.0000011500000000, -0.0000006600000000, -0.0007792700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008449800000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0008455800000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0008455800000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0008455800000000 ] - [ 0.0000000000000000, -0.0000007400000000, -0.0011665500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011568700000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0011665500000000 ] - [ 0.0000006400000000, 0.0000003700000000, -0.0011665500000000 ] - [ 0.0000000000000000, -0.0069862700000000, 0.0079896600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019687400000000 ] - [ -0.0060502900000000, 0.0034931400000000, 0.0079896600000000 ] - [ 0.0060502900000000, 0.0034931400000000, 0.0079896600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010015700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010008200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010008200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010008200000000 ] - [ 0.0000000000000000, 0.0000003800000000, -0.0010782700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010775200000000 ] - [ 0.0000003300000000, -0.0000001900000000, -0.0010782700000000 ] - [ -0.0000003300000000, -0.0000001900000000, -0.0010782700000000 ] - [ 0.0000005900000000, 0.0000003400000000, 0.0010609100000000 ] - [ -0.0000005900000000, 0.0000003400000000, 0.0010609100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010705500000000 ] - [ 0.0000000000000000, -0.0000006800000000, 0.0010609100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012954000000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0012948700000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0012948700000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0012948700000000 ] - [ 0.0000000000000000, 0.0000009400000000, -0.0008944700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008974900000000 ] - [ 0.0000008200000000, -0.0000004700000000, -0.0008944700000000 ] - [ -0.0000008200000000, -0.0000004700000000, -0.0008944700000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0005124200000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0005124200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005131300000000 ] - [ 0.0000000000000000, 0.0000002600000000, 0.0005124200000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0008637700000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0008637700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008635700000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0008637700000000 ] - [ 0.0062433000000000, 0.0036045700000000, 0.0101308000000000 ] - [ -0.0062433000000000, 0.0036045700000000, 0.0101308000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0040205500000000 ] - [ 0.0000000000000000, -0.0072091400000000, 0.0101308000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011620600000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0011611200000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0011611200000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0011611200000000 ] - [ -0.0000012500000000, -0.0000007200000000, 0.0008993900000000 ] - [ 0.0000012500000000, -0.0000007200000000, 0.0008993900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005654500000000 ] - [ 0.0000000000000000, 0.0000014400000000, 0.0008993900000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0007005100000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0007005100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007009100000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0007005100000000 ] - [ -0.0000003900000000, -0.0000002300000000, 0.0011778400000000 ] - [ 0.0000003900000000, -0.0000002300000000, 0.0011778400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011783900000000 ] - [ 0.0000000000000000, 0.0000004600000000, 0.0011778400000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001622800000000 ] - [ 0.0000000000000000, 0.0001957700000000, -0.0003830700000000 ] - [ -0.0001695400000000, -0.0000978900000000, -0.0003830700000000 ] - [ 0.0001695400000000, -0.0000978900000000, -0.0003830700000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001877800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001889000000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0001877800000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0001877800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002147100000000 ] - [ 0.0000000000000000, -0.0000046800000000, -0.0002083600000000 ] - [ 0.0000040500000000, 0.0000023400000000, -0.0002083600000000 ] - [ -0.0000040500000000, 0.0000023400000000, -0.0002083600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0328150700000000 ] - [ 0.0000000000000000, 0.0047187000000000, 0.0092679300000000 ] - [ -0.0040865100000000, -0.0023593500000000, 0.0092679300000000 ] - [ 0.0040865100000000, -0.0023593500000000, 0.0092679300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000809800000000 ] - [ 0.0000000000000000, 0.0001932100000000, -0.0002913800000000 ] - [ -0.0001673300000000, -0.0000966100000000, -0.0002913800000000 ] - [ 0.0001673300000000, -0.0000966100000000, -0.0002913800000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0005920100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005920500000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0005920100000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0005920100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003030000000000 ] - [ 0.0000000000000000, -0.0000046900000000, -0.0002966200000000 ] - [ 0.0000040700000000, 0.0000023500000000, -0.0002966200000000 ] - [ -0.0000040700000000, 0.0000023500000000, -0.0002966200000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0001767800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001767800000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0001767800000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0001767800000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0000242000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000241300000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0000242000000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0000242000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007618400000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0007611300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007611300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007611300000000 ] - [ 0.0000000000000000, 0.0001077800000000, -0.0009927000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010156100000000 ] - [ 0.0000933400000000, -0.0000538900000000, -0.0009927000000000 ] - [ -0.0000933400000000, -0.0000538900000000, -0.0009927000000000 ] - [ 0.0000008300000000, 0.0000004800000000, 0.0009506800000000 ] - [ -0.0000008300000000, 0.0000004800000000, 0.0009506800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009537100000000 ] - [ 0.0000000000000000, -0.0000009600000000, 0.0009506800000000 ] - [ -0.0000938800000000, -0.0000542000000000, 0.0013554300000000 ] - [ 0.0000938800000000, -0.0000542000000000, 0.0013554300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013312500000000 ] - [ 0.0000000000000000, 0.0001084000000000, 0.0013554300000000 ] - [ -0.0000003900000000, -0.0000002200000000, 0.0008100800000000 ] - [ 0.0000003900000000, -0.0000002200000000, 0.0008100800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008096900000000 ] - [ 0.0000000000000000, 0.0000004500000000, 0.0008100800000000 ] - [ 0.0000000000000000, -0.0000014900000000, -0.0008077500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004741800000000 ] - [ -0.0000012900000000, 0.0000007400000000, -0.0008077500000000 ] - [ 0.0000012900000000, 0.0000007400000000, -0.0008077500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005913000000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0005904900000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0005904900000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0005904900000000 ] - [ 0.0000000000000000, 0.0000007700000000, -0.0009079900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009177200000000 ] - [ 0.0000006600000000, -0.0000003800000000, -0.0009079900000000 ] - [ -0.0000006600000000, -0.0000003800000000, -0.0009079900000000 ] - [ 0.0000000000000000, 0.0072167000000000, -0.0100746200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039602600000000 ] - [ 0.0062498500000000, -0.0036083500000000, -0.0100746200000000 ] - [ -0.0062498500000000, -0.0036083500000000, -0.0100746200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007454900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007460600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007460600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007460600000000 ] - [ 0.0000000000000000, -0.0000003500000000, -0.0008267700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008275400000000 ] - [ -0.0000003100000000, 0.0000001800000000, -0.0008267700000000 ] - [ 0.0000003100000000, 0.0000001800000000, -0.0008267700000000 ] - [ -0.0000005800000000, -0.0000003400000000, 0.0013180300000000 ] - [ 0.0000005800000000, -0.0000003400000000, 0.0013180300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013084200000000 ] - [ 0.0000000000000000, 0.0000006700000000, 0.0013180300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010408100000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0010411600000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0010411600000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0010411600000000 ] - [ 0.0000000000000000, -0.0000009800000000, -0.0006424900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006395200000000 ] - [ -0.0000008500000000, 0.0000004900000000, -0.0006424900000000 ] - [ 0.0000008500000000, 0.0000004900000000, -0.0006424900000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0007662900000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0007662900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007655800000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0007662900000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0011172100000000 ] - [ -0.0000002200000000, 0.0000001300000000, 0.0011172100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011174600000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0011172100000000 ] - [ -0.0060440600000000, -0.0034895400000000, -0.0079288000000000 ] - [ 0.0060440600000000, -0.0034895400000000, -0.0079288000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019116300000000 ] - [ 0.0000000000000000, 0.0069790800000000, -0.0079288000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009084200000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0009094300000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0009094300000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0009094300000000 ] - [ 0.0000011200000000, 0.0000006500000000, 0.0008695500000000 ] - [ -0.0000011200000000, 0.0000006500000000, 0.0008695500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011989300000000 ] - [ 0.0000000000000000, -0.0000012900000000, 0.0008695500000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0009530800000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0009530800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009526800000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0009530800000000 ] - [ 0.0000003900000000, 0.0000002300000000, 0.0014310700000000 ] - [ -0.0000003900000000, 0.0000002300000000, 0.0014310700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014305500000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0014310700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000083300000000, -0.0000000600000000, -0.0000640300000000 ] - [ -0.0000082800000000, -0.0000000900000000, -0.0000639800000000 ] - [ -0.0000002800000000, 0.0000045300000000, -0.0000680000000000 ] - [ -0.0000003600000000, -0.0000046500000000, -0.0000599800000000 ] - [ -0.0000015800000000, -0.0000001100000000, 0.0004397100000000 ] - [ -0.0000009600000000, -0.0000001100000000, 0.0004397100000000 ] - [ -0.0000006500000000, -0.0000006000000000, 0.0004398300000000 ] - [ -0.0000006600000000, 0.0000004700000000, 0.0004395500000000 ] - [ -0.0000856700000000, 0.0000003700000000, 0.0000431300000000 ] - [ 0.0000839700000000, -0.0000004700000000, 0.0000438900000000 ] - [ 0.0000473400000000, -0.0000214900000000, 0.0002114700000000 ] - [ 0.0000459100000000, 0.0000216300000000, -0.0001248700000000 ] - [ -0.0000858000000000, -0.0000004800000000, -0.0000140000000000 ] - [ 0.0000839800000000, 0.0000004500000000, -0.0000147300000000 ] - [ 0.0000458900000000, -0.0000215500000000, 0.0001541700000000 ] - [ 0.0000473800000000, 0.0000215300000000, -0.0001823400000000 ] - [ -0.0337340500000000, 0.0000009400000000, 0.0000154700000000 ] - [ 0.0114482200000000, 0.0000008500000000, 0.0000274900000000 ] - [ 0.0003813000000000, -0.0063890500000000, 0.0041143600000000 ] - [ 0.0003810600000000, 0.0063880900000000, -0.0040580800000000 ] - [ -0.0000016300000000, 0.0000000800000000, -0.0003388000000000 ] - [ -0.0000009000000000, 0.0000000600000000, -0.0003388000000000 ] - [ -0.0000006300000000, -0.0000005700000000, -0.0003389200000000 ] - [ -0.0000007100000000, 0.0000005500000000, -0.0003386600000000 ] - [ 0.0000016600000000, -0.0000000900000000, -0.0000446300000000 ] - [ -0.0000003100000000, -0.0000000400000000, -0.0000446600000000 ] - [ -0.0000007000000000, -0.0000003100000000, -0.0000446400000000 ] - [ -0.0000006200000000, 0.0000000900000000, -0.0000446700000000 ] - [ -0.0000001000000000, -0.0000000100000000, 0.0000748200000000 ] - [ -0.0000000200000000, -0.0000000400000000, 0.0000748200000000 ] - [ -0.0000003900000000, 0.0000001500000000, 0.0000748000000000 ] - [ -0.0000003900000000, -0.0000002300000000, 0.0000748500000000 ] - [ -0.0000008500000000, -0.0000001300000000, 0.0002274100000000 ] - [ -0.0000006900000000, -0.0000001400000000, 0.0002274200000000 ] - [ -0.0000002400000000, -0.0000004500000000, 0.0002271700000000 ] - [ -0.0000002300000000, 0.0000002700000000, 0.0002276400000000 ] - [ 0.0000083400000000, 0.0000000500000000, -0.0005069600000000 ] - [ -0.0000082500000000, 0.0000000600000000, -0.0005070800000000 ] - [ -0.0000003100000000, 0.0000046600000000, -0.0005110400000000 ] - [ -0.0000003200000000, -0.0000044600000000, -0.0005030400000000 ] - [ 0.0002266500000000, -0.0000262200000000, -0.0011058300000000 ] - [ -0.0009416400000000, -0.0000031700000000, -0.0011300000000000 ] - [ 0.0059648800000000, -0.0033353200000000, -0.0091974900000000 ] - [ 0.0057141500000000, 0.0031470200000000, 0.0066615100000000 ] - [ -0.0000008900000000, 0.0000000000000000, 0.0008270900000000 ] - [ -0.0000008900000000, 0.0000002700000000, 0.0008278100000000 ] - [ -0.0000004200000000, 0.0000001300000000, 0.0008275000000000 ] - [ -0.0000006600000000, 0.0000001500000000, 0.0008274200000000 ] - [ -0.0000007200000000, 0.0000018400000000, 0.0012236600000000 ] - [ -0.0000007100000000, -0.0000015900000000, 0.0012202400000000 ] - [ 0.0000025700000000, 0.0000001600000000, 0.0012219300000000 ] - [ -0.0000036900000000, 0.0000001400000000, 0.0012219300000000 ] - [ -0.0000002100000000, 0.0000000100000000, 0.0006744400000000 ] - [ -0.0000002300000000, 0.0000002800000000, 0.0006952500000000 ] - [ -0.0000029200000000, 0.0000001400000000, 0.0006848700000000 ] - [ 0.0000000200000000, 0.0000001500000000, 0.0006848500000000 ] - [ 0.0000005500000000, -0.0000002400000000, -0.0007934500000000 ] - [ -0.0000024400000000, -0.0000002400000000, -0.0007934800000000 ] - [ 0.0000003100000000, -0.0000000900000000, -0.0007830200000000 ] - [ 0.0000002800000000, -0.0000003700000000, -0.0008039200000000 ] - [ -0.0000013900000000, 0.0000001100000000, -0.0007187200000000 ] - [ -0.0000001800000000, 0.0000001100000000, -0.0007187100000000 ] - [ -0.0000014300000000, -0.0000006000000000, -0.0007187500000000 ] - [ -0.0000014500000000, 0.0000008600000000, -0.0007186700000000 ] - [ 0.0000002500000000, -0.0000003200000000, -0.0010380400000000 ] - [ 0.0000006600000000, -0.0000003400000000, -0.0010380600000000 ] - [ 0.0000001100000000, -0.0000002600000000, -0.0010385300000000 ] - [ 0.0000000800000000, -0.0000004200000000, -0.0010374800000000 ] - [ -0.0000239800000000, -0.0000003200000000, -0.0009989100000000 ] - [ -0.0002354300000000, -0.0000003500000000, -0.0009972000000000 ] - [ -0.0000048400000000, -0.0000110500000000, -0.0010441600000000 ] - [ -0.0000047200000000, 0.0000111100000000, -0.0009521800000000 ] - [ -0.0000007200000000, -0.0000000200000000, -0.0008742500000000 ] - [ -0.0000013400000000, -0.0000000400000000, -0.0008743000000000 ] - [ -0.0000023100000000, -0.0000005800000000, -0.0008742900000000 ] - [ -0.0000023200000000, 0.0000005500000000, -0.0008742800000000 ] - [ -0.0000029900000000, 0.0000000500000000, -0.0009534600000000 ] - [ 0.0000032600000000, 0.0000000700000000, -0.0009534600000000 ] - [ -0.0000000200000000, -0.0000016300000000, -0.0009551600000000 ] - [ -0.0000000100000000, 0.0000017800000000, -0.0009517800000000 ] - [ -0.0000053700000000, 0.0000108600000000, 0.0012382900000000 ] - [ -0.0000052100000000, -0.0000109800000000, 0.0011457500000000 ] - [ -0.0002357900000000, 0.0000003000000000, 0.0011910100000000 ] - [ -0.0000242100000000, 0.0000003000000000, 0.0011927500000000 ] - [ 0.0000002100000000, 0.0000002100000000, -0.0011689400000000 ] - [ -0.0000014000000000, 0.0000002300000000, -0.0011689800000000 ] - [ -0.0000015400000000, 0.0000001400000000, -0.0011689400000000 ] - [ -0.0000015500000000, 0.0000003000000000, -0.0011689200000000 ] - [ 0.0001408000000000, -0.0000002300000000, -0.0007695700000000 ] - [ -0.0001110900000000, 0.0000001500000000, -0.0007692900000000 ] - [ -0.0000126700000000, 0.0000883200000000, -0.0008303600000000 ] - [ -0.0000120100000000, -0.0000884700000000, -0.0007085100000000 ] - [ -0.0000002700000000, -0.0000006000000000, 0.0006408900000000 ] - [ -0.0000002500000000, 0.0000003700000000, 0.0006411000000000 ] - [ -0.0000004300000000, -0.0000001100000000, 0.0006409700000000 ] - [ 0.0000005700000000, -0.0000001000000000, 0.0006409600000000 ] - [ 0.0000001200000000, -0.0000001900000000, 0.0009932900000000 ] - [ 0.0000001300000000, -0.0000000600000000, 0.0009921700000000 ] - [ 0.0000007000000000, -0.0000001200000000, 0.0009927300000000 ] - [ 0.0000002700000000, -0.0000001100000000, 0.0009927000000000 ] - [ -0.0000132700000000, -0.0000883600000000, 0.0011187000000000 ] - [ -0.0000126400000000, 0.0000886800000000, 0.0009966100000000 ] - [ -0.0001118000000000, -0.0000000700000000, 0.0010574500000000 ] - [ 0.0001403700000000, 0.0000003000000000, 0.0010577600000000 ] - [ 0.0000001900000000, 0.0000003600000000, -0.0010361000000000 ] - [ -0.0000007300000000, 0.0000003500000000, -0.0010360300000000 ] - [ 0.0000005300000000, 0.0000011000000000, -0.0010360300000000 ] - [ 0.0000005200000000, -0.0000003700000000, -0.0010360400000000 ] - [ 0.0059555600000000, 0.0033295900000000, 0.0089448200000000 ] - [ 0.0057052700000000, -0.0031415700000000, -0.0068963100000000 ] - [ -0.0009423600000000, 0.0000031800000000, 0.0008864000000000 ] - [ 0.0002272200000000, 0.0000261500000000, 0.0008623000000000 ] - [ -0.0000001300000000, -0.0000001600000000, 0.0008284000000000 ] - [ -0.0000001100000000, -0.0000000700000000, 0.0008292700000000 ] - [ -0.0000004300000000, -0.0000001200000000, 0.0008288600000000 ] - [ -0.0000000600000000, -0.0000001200000000, 0.0008288600000000 ] - [ -0.0000000900000000, 0.0000003600000000, 0.0013061300000000 ] - [ -0.0000000900000000, -0.0000006400000000, 0.0013064900000000 ] - [ -0.0000010200000000, -0.0000001200000000, 0.0013063200000000 ] - [ -0.0000009400000000, -0.0000001100000000, 0.0013063200000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001872500000000 ] - [ 0.0000000000000000, 0.0000046600000000, 0.0001887600000000 ] - [ -0.0000040300000000, -0.0000023300000000, 0.0001887600000000 ] - [ 0.0000040300000000, -0.0000023300000000, 0.0001887600000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0006921700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006920800000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0006921700000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0006921700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001514200000000 ] - [ 0.0000000000000000, -0.0001954600000000, 0.0003634800000000 ] - [ 0.0001692700000000, 0.0000977300000000, 0.0003634800000000 ] - [ -0.0001692700000000, 0.0000977300000000, 0.0003634800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000927000000000 ] - [ 0.0000000000000000, -0.0001933200000000, 0.0003053700000000 ] - [ 0.0001674200000000, 0.0000966600000000, 0.0003053700000000 ] - [ -0.0001674200000000, 0.0000966600000000, 0.0003053700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0328553800000000 ] - [ 0.0000000000000000, -0.0047184900000000, -0.0092525600000000 ] - [ 0.0040863400000000, 0.0023592500000000, -0.0092525600000000 ] - [ -0.0040863400000000, 0.0023592500000000, -0.0092525600000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0000865000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000865100000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0000865000000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0000865000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002079800000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0002077400000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0002077400000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0002077400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003277500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003266300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003277500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003277500000000 ] - [ 0.0000000000000000, -0.0000002800000000, 0.0004790600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004790000000000 ] - [ -0.0000002500000000, 0.0000001400000000, 0.0004790600000000 ] - [ 0.0000002500000000, 0.0000001400000000, 0.0004790600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002545200000000 ] - [ 0.0000000000000000, 0.0000046400000000, -0.0002543600000000 ] - [ -0.0000040100000000, -0.0000023200000000, -0.0002543600000000 ] - [ 0.0000040100000000, -0.0000023200000000, -0.0002543600000000 ] - [ 0.0000000000000000, -0.0069859900000000, 0.0078586400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018376500000000 ] - [ -0.0060500500000000, 0.0034930000000000, 0.0078586400000000 ] - [ 0.0060500500000000, 0.0034930000000000, 0.0078586400000000 ] - [ -0.0000003000000000, -0.0000001700000000, 0.0007012900000000 ] - [ 0.0000003000000000, -0.0000001700000000, 0.0007012900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007021700000000 ] - [ 0.0000000000000000, 0.0000003400000000, 0.0007012900000000 ] - [ -0.0000008400000000, -0.0000004900000000, 0.0010969400000000 ] - [ 0.0000008400000000, -0.0000004900000000, 0.0010969400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010939700000000 ] - [ 0.0000000000000000, 0.0000009700000000, 0.0010969400000000 ] - [ 0.0000006200000000, 0.0000003600000000, 0.0005562200000000 ] - [ -0.0000006200000000, 0.0000003600000000, 0.0005562200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005658800000000 ] - [ 0.0000000000000000, -0.0000007100000000, 0.0005562200000000 ] - [ 0.0000000000000000, -0.0000007600000000, -0.0009212400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009116000000000 ] - [ -0.0000006600000000, 0.0000003800000000, -0.0009212400000000 ] - [ 0.0000006600000000, 0.0000003800000000, -0.0009212400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008450100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008444500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008444500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008444500000000 ] - [ 0.0000000000000000, -0.0000004800000000, -0.0011637100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011633400000000 ] - [ -0.0000004200000000, 0.0000002400000000, -0.0011637100000000 ] - [ 0.0000004200000000, 0.0000002400000000, -0.0011637100000000 ] - [ 0.0000000000000000, 0.0000015800000000, -0.0009826400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013116200000000 ] - [ 0.0000013700000000, -0.0000007900000000, -0.0009826400000000 ] - [ -0.0000013700000000, -0.0000007900000000, -0.0009826400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009992300000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0010009900000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0010009900000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0010009900000000 ] - [ 0.0000000000000000, 0.0000009500000000, -0.0010763900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010793600000000 ] - [ 0.0000008300000000, -0.0000004800000000, -0.0010763900000000 ] - [ -0.0000008300000000, -0.0000004800000000, -0.0010763900000000 ] - [ -0.0000015200000000, -0.0000008800000000, 0.0012074600000000 ] - [ 0.0000015200000000, -0.0000008800000000, 0.0012074600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008738800000000 ] - [ 0.0000000000000000, 0.0000017600000000, 0.0012074600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012945700000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0012952800000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0012952800000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0012952800000000 ] - [ 0.0000000000000000, -0.0001081900000000, -0.0009038500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008797900000000 ] - [ -0.0000937000000000, 0.0000541000000000, -0.0009038500000000 ] - [ 0.0000937000000000, 0.0000541000000000, -0.0009038500000000 ] - [ -0.0000001100000000, -0.0000000700000000, 0.0005148500000000 ] - [ 0.0000001100000000, -0.0000000700000000, 0.0005148500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005152400000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0005148500000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0008665700000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0008665700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008669700000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0008665700000000 ] - [ 0.0000932500000000, 0.0000538400000000, 0.0009230500000000 ] - [ -0.0000932500000000, 0.0000538400000000, 0.0009230500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009459000000000 ] - [ 0.0000000000000000, -0.0001076700000000, 0.0009230500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011606100000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0011599800000000 ] - [ 0.0000000600000000, 0.0000000400000000, -0.0011599800000000 ] - [ -0.0000000600000000, 0.0000000400000000, -0.0011599800000000 ] - [ 0.0062423400000000, 0.0036040100000000, 0.0099601900000000 ] - [ -0.0062423400000000, 0.0036040100000000, 0.0099601900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038503100000000 ] - [ 0.0000000000000000, -0.0072080300000000, 0.0099601900000000 ] - [ -0.0000003900000000, -0.0000002200000000, 0.0007025400000000 ] - [ 0.0000003900000000, -0.0000002200000000, 0.0007025400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007031500000000 ] - [ 0.0000000000000000, 0.0000004500000000, 0.0007025400000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0011798000000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0011798000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011796100000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0011798000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0003158800000000 ] - [ 0.0000000000000000, -0.0000047000000000, -0.0003160300000000 ] - [ 0.0000040700000000, 0.0000023500000000, -0.0003160300000000 ] - [ -0.0000040700000000, 0.0000023500000000, -0.0003160300000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0001877500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001878200000000 ] - [ -0.0000001100000000, 0.0000000700000000, 0.0001877500000000 ] - [ 0.0000001100000000, 0.0000000700000000, 0.0001877500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000634400000000 ] - [ 0.0000000000000000, 0.0001930400000000, -0.0002755900000000 ] - [ -0.0001671800000000, -0.0000965200000000, -0.0002755900000000 ] - [ 0.0001671800000000, -0.0000965200000000, -0.0002755900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001217700000000 ] - [ 0.0000000000000000, 0.0001957500000000, -0.0003344500000000 ] - [ -0.0001695200000000, -0.0000978700000000, -0.0003344500000000 ] - [ 0.0001695200000000, -0.0000978700000000, -0.0003344500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0328828300000000 ] - [ 0.0000000000000000, 0.0047188000000000, 0.0093102200000000 ] - [ -0.0040866000000000, -0.0023594000000000, 0.0093102200000000 ] - [ 0.0040866000000000, -0.0023594000000000, 0.0093102200000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0005921600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005921600000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0005921600000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0005921600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002971000000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002974300000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002974300000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002974300000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0001774700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001763600000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0001774700000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0001774700000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0000246500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000245800000000 ] - [ 0.0000002200000000, -0.0000001300000000, -0.0000246500000000 ] - [ -0.0000002200000000, -0.0000001300000000, -0.0000246500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007593800000000 ] - [ 0.0000000000000000, -0.0000046800000000, -0.0007609500000000 ] - [ 0.0000040500000000, 0.0000023400000000, -0.0007609500000000 ] - [ -0.0000040500000000, 0.0000023400000000, -0.0007609500000000 ] - [ 0.0000000000000000, 0.0072161600000000, -0.0102064200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040920500000000 ] - [ 0.0062493700000000, -0.0036080800000000, -0.0102064200000000 ] - [ -0.0062493700000000, -0.0036080800000000, -0.0102064200000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0009515900000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0009515900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009508100000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0009515900000000 ] - [ 0.0000008500000000, 0.0000004900000000, 0.0013451000000000 ] - [ -0.0000008500000000, 0.0000004900000000, 0.0013451000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013481400000000 ] - [ 0.0000000000000000, -0.0000009800000000, 0.0013451000000000 ] - [ -0.0000006300000000, -0.0000003700000000, 0.0008119100000000 ] - [ 0.0000006300000000, -0.0000003700000000, 0.0008119100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008022600000000 ] - [ 0.0000000000000000, 0.0000007300000000, 0.0008119100000000 ] - [ 0.0000000000000000, 0.0000007400000000, -0.0006640600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006737600000000 ] - [ 0.0000006400000000, -0.0000003700000000, -0.0006640600000000 ] - [ -0.0000006400000000, -0.0000003700000000, -0.0006640600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005906600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005910900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005910900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005910900000000 ] - [ 0.0000000000000000, 0.0000005000000000, -0.0009105200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009109300000000 ] - [ 0.0000004300000000, -0.0000002500000000, -0.0009105200000000 ] - [ -0.0000004300000000, -0.0000002500000000, -0.0009105200000000 ] - [ 0.0000000000000000, -0.0000018800000000, -0.0010123200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006785900000000 ] - [ -0.0000016200000000, 0.0000009400000000, -0.0010123200000000 ] - [ 0.0000016200000000, 0.0000009400000000, -0.0010123200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007471600000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0007455600000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007455600000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007455600000000 ] - [ 0.0000000000000000, -0.0000009500000000, -0.0008281700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008252100000000 ] - [ -0.0000008200000000, 0.0000004700000000, -0.0008281700000000 ] - [ 0.0000008200000000, 0.0000004700000000, -0.0008281700000000 ] - [ 0.0000012800000000, 0.0000007400000000, 0.0011750500000000 ] - [ -0.0000012800000000, 0.0000007400000000, 0.0011750500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015040300000000 ] - [ 0.0000000000000000, -0.0000014800000000, 0.0011750500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010415400000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0010406800000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0010406800000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0010406800000000 ] - [ 0.0000000000000000, 0.0001075600000000, -0.0006331900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006560300000000 ] - [ 0.0000931500000000, -0.0000537800000000, -0.0006331900000000 ] - [ -0.0000931500000000, -0.0000537800000000, -0.0006331900000000 ] - [ 0.0000001100000000, 0.0000000700000000, 0.0007657500000000 ] - [ -0.0000001100000000, 0.0000000700000000, 0.0007657500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007653400000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0007657500000000 ] - [ -0.0000003800000000, -0.0000002200000000, 0.0011166100000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0011166100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011162400000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0011166100000000 ] - [ -0.0000938400000000, -0.0000541800000000, 0.0011909000000000 ] - [ 0.0000938400000000, -0.0000541800000000, 0.0011909000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011667200000000 ] - [ 0.0000000000000000, 0.0001083600000000, 0.0011909000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009095400000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0009101300000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0009101300000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0009101300000000 ] - [ -0.0060434700000000, -0.0034892000000000, -0.0081005800000000 ] - [ 0.0060434700000000, -0.0034892000000000, -0.0081005800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020841300000000 ] - [ 0.0000000000000000, 0.0069783900000000, -0.0081005800000000 ] - [ 0.0000003900000000, 0.0000002300000000, 0.0009530800000000 ] - [ -0.0000003900000000, 0.0000002300000000, 0.0009530800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009525600000000 ] - [ 0.0000000000000000, -0.0000004500000000, 0.0009530800000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0014309300000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0014309300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014311600000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0014309300000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000047500000000, -0.0000000600000000, -0.0000639400000000 ] - [ 0.0000026800000000, -0.0000000800000000, -0.0000639500000000 ] - [ -0.0000004900000000, -0.0000024900000000, -0.0000595800000000 ] - [ -0.0000005600000000, 0.0000023700000000, -0.0000683200000000 ] - [ 0.0000080900000000, -0.0000001000000000, 0.0004396600000000 ] - [ -0.0000080700000000, -0.0000001100000000, 0.0004397200000000 ] - [ -0.0000001700000000, 0.0000045100000000, 0.0004436900000000 ] - [ -0.0000001600000000, -0.0000046300000000, 0.0004356900000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0000434200000000 ] - [ 0.0000000400000000, 0.0000000100000000, 0.0000434300000000 ] - [ -0.0000003500000000, 0.0000002100000000, 0.0000434900000000 ] - [ -0.0000003200000000, -0.0000001300000000, 0.0000434500000000 ] - [ -0.0000005500000000, -0.0000000600000000, -0.0000142600000000 ] - [ -0.0000008600000000, -0.0000000200000000, -0.0000142500000000 ] - [ -0.0000001700000000, -0.0000002000000000, -0.0000141100000000 ] - [ -0.0000001600000000, 0.0000002300000000, -0.0000143800000000 ] - [ -0.0000015400000000, -0.0000000100000000, 0.0000280200000000 ] - [ -0.0000009800000000, -0.0000000400000000, 0.0000280100000000 ] - [ -0.0000006100000000, -0.0000005000000000, 0.0000279000000000 ] - [ -0.0000006700000000, 0.0000005500000000, 0.0000282000000000 ] - [ -0.0337359900000000, 0.0000002500000000, -0.0003531000000000 ] - [ 0.0114468000000000, 0.0000009900000000, -0.0003392300000000 ] - [ 0.0003822000000000, -0.0063877800000000, -0.0044218800000000 ] - [ 0.0003818700000000, 0.0063867600000000, 0.0037445000000000 ] - [ -0.0002766600000000, -0.0000005500000000, -0.0000442800000000 ] - [ 0.0002571200000000, 0.0000005200000000, -0.0000450100000000 ] - [ 0.0000243200000000, -0.0001745000000000, 0.0000181600000000 ] - [ 0.0000261100000000, 0.0001740600000000, -0.0001076500000000 ] - [ -0.0000856200000000, 0.0000003800000000, 0.0000752300000000 ] - [ 0.0000841500000000, -0.0000005100000000, 0.0000743700000000 ] - [ 0.0000474600000000, -0.0000216100000000, -0.0000930700000000 ] - [ 0.0000459700000000, 0.0000215800000000, 0.0002430700000000 ] - [ 0.0000017300000000, -0.0000001000000000, 0.0002273300000000 ] - [ -0.0000001100000000, -0.0000001500000000, 0.0002274100000000 ] - [ -0.0000005000000000, -0.0000003100000000, 0.0002274100000000 ] - [ -0.0000004900000000, 0.0000001400000000, 0.0002274000000000 ] - [ -0.0000015900000000, 0.0000000700000000, -0.0005070100000000 ] - [ -0.0000009500000000, 0.0000000600000000, -0.0005070500000000 ] - [ -0.0000006500000000, -0.0000004400000000, -0.0005069300000000 ] - [ -0.0000006700000000, 0.0000006300000000, -0.0005071400000000 ] - [ -0.0000007000000000, -0.0000001200000000, -0.0011291600000000 ] - [ 0.0000004400000000, -0.0000001000000000, -0.0011291900000000 ] - [ -0.0000008000000000, -0.0000008300000000, -0.0011290600000000 ] - [ -0.0000008000000000, 0.0000005800000000, -0.0011292600000000 ] - [ 0.0000037400000000, -0.0000301500000000, 0.0008637600000000 ] - [ 0.0000038900000000, 0.0000306700000000, 0.0007919400000000 ] - [ -0.0000488600000000, 0.0000000000000000, 0.0008286300000000 ] - [ -0.0001444500000000, 0.0000001400000000, 0.0008267700000000 ] - [ -0.0000004200000000, -0.0000008500000000, 0.0012265500000000 ] - [ -0.0000004100000000, 0.0000011100000000, 0.0012173500000000 ] - [ -0.0000021100000000, 0.0000001500000000, 0.0012219200000000 ] - [ -0.0000012300000000, 0.0000001400000000, 0.0012219600000000 ] - [ -0.0000006200000000, 0.0000006200000000, 0.0006847200000000 ] - [ -0.0000006400000000, -0.0000003400000000, 0.0006849900000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0006848700000000 ] - [ -0.0000007900000000, 0.0000001600000000, 0.0006848700000000 ] - [ 0.0000038300000000, -0.0000002500000000, -0.0007934600000000 ] - [ -0.0000035600000000, -0.0000002300000000, -0.0007934500000000 ] - [ 0.0000002300000000, 0.0000019400000000, -0.0007937600000000 ] - [ 0.0000001900000000, -0.0000024100000000, -0.0007931400000000 ] - [ 0.0000001400000000, 0.0000001100000000, -0.0007186700000000 ] - [ -0.0000028200000000, 0.0000001100000000, -0.0007187100000000 ] - [ -0.0000001000000000, 0.0000002700000000, -0.0007291200000000 ] - [ -0.0000001100000000, 0.0000000000000000, -0.0007082600000000 ] - [ 0.0000075600000000, -0.0000002200000000, -0.0010378400000000 ] - [ 0.0000055000000000, -0.0000005200000000, -0.0010383600000000 ] - [ -0.0000209400000000, -0.0000157300000000, -0.0008798100000000 ] - [ -0.0000215000000000, 0.0000151100000000, -0.0011961100000000 ] - [ -0.0000001700000000, -0.0000001400000000, -0.0009977400000000 ] - [ -0.0000005000000000, -0.0000001800000000, -0.0009977600000000 ] - [ -0.0000016200000000, -0.0000008100000000, -0.0009977500000000 ] - [ -0.0000016300000000, 0.0000004700000000, -0.0009977400000000 ] - [ -0.0000001800000000, -0.0000000300000000, -0.0008742200000000 ] - [ 0.0000002600000000, -0.0000000400000000, -0.0008742600000000 ] - [ -0.0000003100000000, 0.0000000600000000, -0.0008736700000000 ] - [ -0.0000003100000000, -0.0000000900000000, -0.0008748300000000 ] - [ 0.0000008300000000, 0.0000000400000000, -0.0009534600000000 ] - [ -0.0000001000000000, 0.0000000700000000, -0.0009534400000000 ] - [ 0.0000011600000000, 0.0000008000000000, -0.0009534700000000 ] - [ 0.0000011600000000, -0.0000006500000000, -0.0009534500000000 ] - [ -0.0000005000000000, 0.0000001800000000, 0.0011912100000000 ] - [ -0.0000004600000000, 0.0000001000000000, 0.0011920200000000 ] - [ -0.0000003900000000, 0.0000001500000000, 0.0011915800000000 ] - [ -0.0000008000000000, 0.0000001200000000, 0.0011916200000000 ] - [ -0.0000242900000000, 0.0000003800000000, -0.0011700700000000 ] - [ -0.0002349900000000, 0.0000003900000000, -0.0011684100000000 ] - [ -0.0000051300000000, -0.0000110000000000, -0.0011231600000000 ] - [ -0.0000052600000000, 0.0000110500000000, -0.0012154400000000 ] - [ 0.0000008700000000, -0.0000000400000000, -0.0007694100000000 ] - [ -0.0000007700000000, -0.0000000500000000, -0.0007694100000000 ] - [ -0.0000009300000000, -0.0000001500000000, -0.0007693600000000 ] - [ -0.0000009100000000, 0.0000000400000000, -0.0007694000000000 ] - [ 0.0059514900000000, -0.0033262800000000, 0.0086926600000000 ] - [ 0.0057013300000000, 0.0031384600000000, -0.0071335600000000 ] - [ 0.0002287600000000, -0.0000261400000000, 0.0006176900000000 ] - [ -0.0009396500000000, -0.0000031700000000, 0.0006417500000000 ] - [ -0.0000003600000000, 0.0000000400000000, 0.0009923500000000 ] - [ -0.0000003300000000, -0.0000003000000000, 0.0009931100000000 ] - [ -0.0000000700000000, -0.0000001300000000, 0.0009927400000000 ] - [ 0.0000001100000000, -0.0000001100000000, 0.0009927200000000 ] - [ -0.0000002300000000, 0.0000002600000000, 0.0010577800000000 ] - [ -0.0000002500000000, 0.0000000400000000, 0.0010574800000000 ] - [ -0.0000000600000000, 0.0000001300000000, 0.0010576100000000 ] - [ 0.0000002900000000, 0.0000001100000000, 0.0010576500000000 ] - [ 0.0002304300000000, 0.0000264700000000, -0.0010127300000000 ] - [ -0.0009390700000000, 0.0000034200000000, -0.0010367200000000 ] - [ 0.0057158200000000, -0.0031455300000000, 0.0067424100000000 ] - [ 0.0059661500000000, 0.0033341000000000, -0.0090916900000000 ] - [ -0.0000004200000000, -0.0000003300000000, 0.0008854900000000 ] - [ -0.0000004500000000, 0.0000006300000000, 0.0008858200000000 ] - [ -0.0000012600000000, 0.0000001200000000, 0.0008856100000000 ] - [ -0.0000014100000000, 0.0000001200000000, 0.0008855900000000 ] - [ -0.0000127000000000, 0.0000882600000000, 0.0008898000000000 ] - [ -0.0000120400000000, -0.0000885200000000, 0.0007679800000000 ] - [ 0.0001407300000000, -0.0000003100000000, 0.0008289900000000 ] - [ -0.0001111600000000, 0.0000000800000000, 0.0008287200000000 ] - [ -0.0000001900000000, -0.0000018500000000, 0.0013080500000000 ] - [ -0.0000001600000000, 0.0000015800000000, 0.0013046200000000 ] - [ -0.0000031400000000, -0.0000001100000000, 0.0013063400000000 ] - [ 0.0000031000000000, -0.0000001100000000, 0.0013063600000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000002700000000, 0.0001903000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001859200000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0001903000000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0001903000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006990800000000 ] - [ 0.0000000000000000, -0.0000046900000000, 0.0006925400000000 ] - [ 0.0000040600000000, 0.0000023400000000, 0.0006925400000000 ] - [ -0.0000040600000000, 0.0000023400000000, 0.0006925400000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002965700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002954600000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002965700000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0002965700000000 ] - [ 0.0000000000000000, 0.0000003200000000, 0.0002379500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002379900000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0002379500000000 ] - [ -0.0000002800000000, -0.0000001600000000, 0.0002379500000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0002802000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002801300000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0002802000000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0002802000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0331503800000000 ] - [ 0.0000000000000000, 0.0047155200000000, -0.0096230300000000 ] - [ -0.0040837600000000, -0.0023577600000000, -0.0096230300000000 ] - [ 0.0040837600000000, -0.0023577600000000, -0.0096230300000000 ] - [ 0.0000000000000000, -0.0002739200000000, 0.0002520300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001117100000000 ] - [ -0.0002372200000000, 0.0001369600000000, 0.0002520300000000 ] - [ 0.0002372200000000, 0.0001369600000000, 0.0002520300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001834200000000 ] - [ 0.0000000000000000, 0.0001932100000000, 0.0003945600000000 ] - [ -0.0001673200000000, -0.0000966000000000, 0.0003945600000000 ] - [ 0.0001673200000000, -0.0000966000000000, 0.0003945600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004810100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004785700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004785700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004785700000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0002558900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002558800000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0002558900000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0002558900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012548100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012541300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012541300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012541300000000 ] - [ -0.0000132000000000, 0.0000076200000000, 0.0008451400000000 ] - [ 0.0000132000000000, 0.0000076200000000, 0.0008451400000000 ] - [ 0.0000000000000000, -0.0000152400000000, 0.0008451400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005041600000000 ] - [ -0.0000015900000000, 0.0000009200000000, 0.0010938900000000 ] - [ 0.0000015900000000, 0.0000009200000000, 0.0010938900000000 ] - [ 0.0000000000000000, -0.0000018300000000, 0.0010938900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010940800000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0005567700000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0005567700000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0005567700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005571600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009200100000000 ] - [ 0.0000000000000000, -0.0000018100000000, -0.0009181500000000 ] - [ 0.0000015700000000, 0.0000009100000000, -0.0009181500000000 ] - [ -0.0000015700000000, 0.0000009100000000, -0.0009181500000000 ] - [ 0.0000000000000000, 0.0000006700000000, -0.0008456900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008360900000000 ] - [ 0.0000005800000000, -0.0000003300000000, -0.0008456900000000 ] - [ -0.0000005800000000, -0.0000003300000000, -0.0008456900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010409600000000 ] - [ 0.0000000000000000, -0.0000570600000000, -0.0012092100000000 ] - [ 0.0000494200000000, 0.0000285300000000, -0.0012092100000000 ] - [ -0.0000494200000000, 0.0000285300000000, -0.0012092100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011221700000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0011236200000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0011236200000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0011236200000000 ] - [ 0.0000000000000000, 0.0000004400000000, -0.0009989500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009985700000000 ] - [ 0.0000003800000000, -0.0000002200000000, -0.0009989500000000 ] - [ -0.0000003800000000, -0.0000002200000000, -0.0009989500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010769500000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0010762700000000 ] - [ -0.0000000400000000, -0.0000000300000000, -0.0010762700000000 ] - [ 0.0000000400000000, -0.0000000300000000, -0.0010762700000000 ] - [ -0.0000003900000000, 0.0000002200000000, 0.0010629700000000 ] - [ 0.0000003900000000, 0.0000002200000000, 0.0010629700000000 ] - [ 0.0000000000000000, -0.0000004500000000, 0.0010629700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010635000000000 ] - [ 0.0000000000000000, -0.0000014800000000, -0.0011530000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014816700000000 ] - [ -0.0000012800000000, 0.0000007400000000, -0.0011530000000000 ] - [ 0.0000012800000000, 0.0000007400000000, -0.0011530000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008940000000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0008946000000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0008946000000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0008946000000000 ] - [ 0.0062369400000000, -0.0036009000000000, 0.0097143100000000 ] - [ -0.0062369400000000, -0.0036009000000000, 0.0097143100000000 ] - [ 0.0000000000000000, 0.0072018000000000, 0.0097143100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036055800000000 ] - [ -0.0000003200000000, 0.0000001800000000, 0.0008643100000000 ] - [ 0.0000003200000000, 0.0000001800000000, 0.0008643100000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0008643100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008650800000000 ] - [ 0.0000004500000000, -0.0000002600000000, 0.0009294900000000 ] - [ -0.0000004500000000, -0.0000002600000000, 0.0009294900000000 ] - [ 0.0000000000000000, 0.0000005200000000, 0.0009294900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009301700000000 ] - [ 0.0000000000000000, 0.0069865600000000, 0.0079501000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019422300000000 ] - [ 0.0060505400000000, -0.0034932800000000, 0.0079501000000000 ] - [ -0.0060505400000000, -0.0034932800000000, 0.0079501000000000 ] - [ -0.0000002000000000, 0.0000001100000000, 0.0007571400000000 ] - [ 0.0000002000000000, 0.0000001100000000, 0.0007571400000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0007571400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007569200000000 ] - [ 0.0000932700000000, -0.0000538500000000, 0.0006919000000000 ] - [ -0.0000932700000000, -0.0000538500000000, 0.0006919000000000 ] - [ 0.0000000000000000, 0.0001077000000000, 0.0006919000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007148800000000 ] - [ -0.0000008400000000, 0.0000004900000000, 0.0011793400000000 ] - [ 0.0000008400000000, 0.0000004900000000, 0.0011793400000000 ] - [ 0.0000000000000000, -0.0000009700000000, 0.0011793400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011763500000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000003000000000, -0.0003166600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003122800000000 ] - [ 0.0000002600000000, -0.0000001500000000, -0.0003166600000000 ] - [ -0.0000002600000000, -0.0000001500000000, -0.0003166600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001809500000000 ] - [ 0.0000000000000000, 0.0000046900000000, 0.0001882100000000 ] - [ -0.0000040600000000, -0.0000023400000000, 0.0001882100000000 ] - [ 0.0000040600000000, -0.0000023400000000, 0.0001882100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002081800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002070500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002081800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002081800000000 ] - [ 0.0000000000000000, -0.0000003200000000, -0.0002657500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002658000000000 ] - [ -0.0000002800000000, 0.0000001600000000, -0.0002657500000000 ] - [ 0.0000002800000000, 0.0000001600000000, -0.0002657500000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0002232300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002232200000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0002232300000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0002232300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0323658700000000 ] - [ 0.0000000000000000, -0.0047152600000000, 0.0089440500000000 ] - [ 0.0040835400000000, 0.0023576300000000, 0.0089440500000000 ] - [ -0.0040835400000000, 0.0023576300000000, 0.0089440500000000 ] - [ 0.0000000000000000, 0.0002718500000000, -0.0003405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002024100000000 ] - [ 0.0002354300000000, -0.0001359300000000, -0.0003405800000000 ] - [ -0.0002354300000000, -0.0001359300000000, -0.0003405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000284200000000 ] - [ 0.0000000000000000, -0.0001956000000000, -0.0002438000000000 ] - [ 0.0001693900000000, 0.0000978000000000, -0.0002438000000000 ] - [ -0.0001693900000000, 0.0000978000000000, -0.0002438000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000283600000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0000236000000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0000236000000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0000236000000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0007587200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007587500000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0007587200000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0007587200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010019600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010025200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010025200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010025200000000 ] - [ 0.0000129500000000, -0.0000074800000000, 0.0008106200000000 ] - [ -0.0000129500000000, -0.0000074800000000, 0.0008106200000000 ] - [ 0.0000000000000000, 0.0000149600000000, 0.0008106200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011468600000000 ] - [ 0.0000015700000000, -0.0000009100000000, 0.0013493700000000 ] - [ -0.0000015700000000, -0.0000009100000000, 0.0013493700000000 ] - [ 0.0000000000000000, 0.0000018200000000, 0.0013493700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013493300000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0008125300000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0008125300000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0008125300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008121700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006650100000000 ] - [ 0.0000000000000000, 0.0000018000000000, -0.0006671000000000 ] - [ -0.0000015600000000, -0.0000009000000000, -0.0006671000000000 ] - [ 0.0000015600000000, -0.0000009000000000, -0.0006671000000000 ] - [ 0.0000000000000000, -0.0000006700000000, -0.0005896600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005993300000000 ] - [ -0.0000005800000000, 0.0000003400000000, -0.0005896600000000 ] - [ 0.0000005800000000, 0.0000003400000000, -0.0005896600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010327000000000 ] - [ 0.0000000000000000, 0.0000561900000000, -0.0008654700000000 ] - [ -0.0000486600000000, -0.0000281000000000, -0.0008654700000000 ] - [ 0.0000486600000000, -0.0000281000000000, -0.0008654700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008712900000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0008700500000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0008700500000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0008700500000000 ] - [ 0.0000000000000000, -0.0000004200000000, -0.0007478300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007483200000000 ] - [ -0.0000003600000000, 0.0000002100000000, -0.0007478300000000 ] - [ 0.0000003600000000, 0.0000002100000000, -0.0007478300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008276300000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0008281600000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0008281600000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0008281600000000 ] - [ 0.0000004000000000, -0.0000002300000000, 0.0013194900000000 ] - [ -0.0000004000000000, -0.0000002300000000, 0.0013194900000000 ] - [ 0.0000000000000000, 0.0000004600000000, 0.0013194900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013189400000000 ] - [ 0.0000000000000000, 0.0000016600000000, -0.0011843500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008512000000000 ] - [ 0.0000014400000000, -0.0000008300000000, -0.0011843500000000 ] - [ -0.0000014400000000, -0.0000008300000000, -0.0011843500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006430700000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0006424100000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0006424100000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0006424100000000 ] - [ -0.0060378700000000, 0.0034859600000000, -0.0083421100000000 ] - [ 0.0060378700000000, 0.0034859600000000, -0.0083421100000000 ] - [ 0.0000000000000000, -0.0069719300000000, -0.0083421100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0023263300000000 ] - [ 0.0000003200000000, -0.0000001900000000, 0.0011205300000000 ] - [ -0.0000003200000000, -0.0000001900000000, 0.0011205300000000 ] - [ 0.0000000000000000, 0.0000003700000000, 0.0011205300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011197800000000 ] - [ -0.0000004500000000, 0.0000002600000000, 0.0011852300000000 ] - [ 0.0000004500000000, 0.0000002600000000, 0.0011852300000000 ] - [ 0.0000000000000000, -0.0000005200000000, 0.0011852300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011847200000000 ] - [ 0.0000000000000000, -0.0072166500000000, -0.0101100600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040090700000000 ] - [ -0.0062498000000000, 0.0036083300000000, -0.0101100600000000 ] - [ 0.0062498000000000, 0.0036083300000000, -0.0101100600000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0010136400000000 ] - [ -0.0000002000000000, -0.0000001100000000, 0.0010136400000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0010136400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010138400000000 ] - [ -0.0000938100000000, 0.0000541600000000, 0.0009652100000000 ] - [ 0.0000938100000000, 0.0000541600000000, 0.0009652100000000 ] - [ 0.0000000000000000, -0.0001083300000000, 0.0009652100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009409700000000 ] - [ 0.0000008100000000, -0.0000004700000000, 0.0014324400000000 ] - [ -0.0000008100000000, -0.0000004700000000, 0.0014324400000000 ] - [ 0.0000000000000000, 0.0000009400000000, 0.0014324400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014354900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000860400000000, 0.0000003400000000, -0.0000643000000000 ] - [ 0.0000839900000000, -0.0000005600000000, -0.0000635600000000 ] - [ 0.0000475600000000, -0.0000215000000000, 0.0001039900000000 ] - [ 0.0000460400000000, 0.0000214400000000, -0.0002323500000000 ] - [ -0.0000005800000000, -0.0000001100000000, 0.0004396600000000 ] - [ -0.0000004000000000, -0.0000001100000000, 0.0004396600000000 ] - [ 0.0000000500000000, -0.0000004100000000, 0.0004399000000000 ] - [ 0.0000000400000000, 0.0000003000000000, 0.0004393800000000 ] - [ 0.0000014500000000, -0.0000000200000000, 0.0000433300000000 ] - [ -0.0000010300000000, 0.0000000100000000, 0.0000433800000000 ] - [ -0.0000003400000000, 0.0000004500000000, 0.0000434300000000 ] - [ -0.0000003100000000, -0.0000003600000000, 0.0000434000000000 ] - [ 0.0000081800000000, -0.0000000500000000, -0.0000141900000000 ] - [ -0.0000081300000000, -0.0000000200000000, -0.0000143200000000 ] - [ -0.0000002300000000, 0.0000046100000000, -0.0000182900000000 ] - [ -0.0000001800000000, -0.0000045600000000, -0.0000102900000000 ] - [ 0.0000019100000000, 0.0000000100000000, 0.0000280300000000 ] - [ -0.0000000900000000, -0.0000000300000000, 0.0000279700000000 ] - [ -0.0000003900000000, -0.0000001800000000, 0.0000279800000000 ] - [ -0.0000004600000000, 0.0000002300000000, 0.0000280100000000 ] - [ -0.0002764800000000, 0.0000002000000000, -0.0003389900000000 ] - [ 0.0002573900000000, -0.0000000200000000, -0.0003387700000000 ] - [ 0.0000256700000000, -0.0001742600000000, -0.0005749700000000 ] - [ 0.0000252600000000, 0.0001744100000000, -0.0001023800000000 ] - [ -0.0337109700000000, 0.0000006400000000, -0.0000523800000000 ] - [ 0.0114449700000000, 0.0000008700000000, -0.0000452400000000 ] - [ 0.0003798900000000, -0.0063880400000000, 0.0040428200000000 ] - [ 0.0003798700000000, 0.0063868300000000, -0.0041319900000000 ] - [ 0.0000084400000000, -0.0000000100000000, 0.0000747900000000 ] - [ -0.0000104500000000, -0.0000000400000000, 0.0000747700000000 ] - [ -0.0000005800000000, 0.0000052000000000, 0.0000774200000000 ] - [ -0.0000006000000000, -0.0000052700000000, 0.0000721400000000 ] - [ -0.0000015900000000, -0.0000001200000000, 0.0002273600000000 ] - [ -0.0000008200000000, -0.0000001400000000, 0.0002273700000000 ] - [ -0.0000006200000000, -0.0000006500000000, 0.0002272400000000 ] - [ -0.0000006200000000, 0.0000004800000000, 0.0002274700000000 ] - [ -0.0000005900000000, 0.0000000700000000, -0.0005071700000000 ] - [ 0.0000006300000000, 0.0000000500000000, -0.0005071200000000 ] - [ 0.0000013500000000, 0.0000004900000000, -0.0005070600000000 ] - [ 0.0000013100000000, -0.0000002900000000, -0.0005071100000000 ] - [ 0.0000000800000000, -0.0000001300000000, -0.0011291900000000 ] - [ 0.0000002700000000, -0.0000001000000000, -0.0011292600000000 ] - [ -0.0000001800000000, 0.0000000200000000, -0.0011287900000000 ] - [ -0.0000001900000000, -0.0000002900000000, -0.0011296200000000 ] - [ 0.0058677500000000, 0.0032868600000000, 0.0088812000000000 ] - [ 0.0056173500000000, -0.0030985600000000, -0.0069493300000000 ] - [ -0.0009393600000000, 0.0000032800000000, 0.0008283700000000 ] - [ 0.0002136100000000, 0.0000260900000000, 0.0008041000000000 ] - [ -0.0000051800000000, 0.0000110000000000, 0.0012684400000000 ] - [ -0.0000050700000000, -0.0000111200000000, 0.0011761800000000 ] - [ -0.0002356400000000, 0.0000003200000000, 0.0012213100000000 ] - [ -0.0000242800000000, 0.0000003100000000, 0.0012230300000000 ] - [ -0.0000004000000000, 0.0000000900000000, 0.0006843700000000 ] - [ -0.0000004400000000, 0.0000002000000000, 0.0006851900000000 ] - [ -0.0000007400000000, 0.0000001400000000, 0.0006848100000000 ] - [ -0.0000003300000000, 0.0000001500000000, 0.0006847800000000 ] - [ 0.0001408400000000, -0.0000004300000000, -0.0007936200000000 ] - [ -0.0001110200000000, -0.0000000400000000, -0.0007933600000000 ] - [ -0.0000126100000000, 0.0000881700000000, -0.0008545100000000 ] - [ -0.0000120000000000, -0.0000886600000000, -0.0007325800000000 ] - [ -0.0000013700000000, 0.0000001100000000, -0.0007187300000000 ] - [ -0.0000001000000000, 0.0000001100000000, -0.0007187300000000 ] - [ -0.0000005200000000, -0.0000001100000000, -0.0007186900000000 ] - [ -0.0000005400000000, 0.0000003800000000, -0.0007187800000000 ] - [ 0.0002269900000000, -0.0000263800000000, -0.0010146600000000 ] - [ -0.0009402700000000, -0.0000034100000000, -0.0010388500000000 ] - [ 0.0059619800000000, -0.0033336600000000, -0.0091144000000000 ] - [ 0.0057110700000000, 0.0031448500000000, 0.0067606500000000 ] - [ -0.0000030000000000, -0.0000001400000000, -0.0009977700000000 ] - [ 0.0000032400000000, -0.0000001900000000, -0.0009978200000000 ] - [ -0.0000000200000000, -0.0000018800000000, -0.0009994700000000 ] - [ -0.0000000300000000, 0.0000015400000000, -0.0009960900000000 ] - [ 0.0000000900000000, -0.0000000300000000, -0.0008742800000000 ] - [ -0.0000007700000000, -0.0000000400000000, -0.0008743100000000 ] - [ 0.0000004700000000, 0.0000007100000000, -0.0008742700000000 ] - [ 0.0000004500000000, -0.0000007300000000, -0.0008743400000000 ] - [ 0.0000003800000000, 0.0000000600000000, -0.0009534600000000 ] - [ -0.0000000600000000, 0.0000000700000000, -0.0009534900000000 ] - [ 0.0000002900000000, 0.0000001400000000, -0.0009530900000000 ] - [ 0.0000002800000000, 0.0000000200000000, -0.0009538900000000 ] - [ -0.0000003800000000, 0.0000006200000000, 0.0011913200000000 ] - [ -0.0000003600000000, -0.0000003400000000, 0.0011917700000000 ] - [ -0.0000013200000000, 0.0000001500000000, 0.0011915200000000 ] - [ -0.0000012100000000, 0.0000001100000000, 0.0011915200000000 ] - [ -0.0000001200000000, 0.0000002200000000, -0.0011689800000000 ] - [ -0.0000021200000000, 0.0000002300000000, -0.0011689900000000 ] - [ -0.0000006400000000, 0.0000010800000000, -0.0011797300000000 ] - [ -0.0000006400000000, -0.0000006300000000, -0.0011581800000000 ] - [ 0.0000008900000000, -0.0000000300000000, -0.0007694400000000 ] - [ -0.0000001100000000, -0.0000000500000000, -0.0007694600000000 ] - [ 0.0000000400000000, 0.0000004200000000, -0.0007693000000000 ] - [ 0.0000000400000000, -0.0000005200000000, -0.0007695200000000 ] - [ -0.0000040700000000, 0.0000971400000000, 0.0006383200000000 ] - [ -0.0000042500000000, -0.0000974100000000, 0.0006435900000000 ] - [ 0.0002013000000000, -0.0000000500000000, 0.0006410700000000 ] - [ -0.0001726500000000, -0.0000001300000000, 0.0006407300000000 ] - [ -0.0000001000000000, -0.0000005900000000, 0.0009925600000000 ] - [ -0.0000000800000000, 0.0000003500000000, 0.0009927900000000 ] - [ -0.0000002400000000, -0.0000001200000000, 0.0009926800000000 ] - [ 0.0000007500000000, -0.0000001100000000, 0.0009926500000000 ] - [ -0.0000000200000000, 0.0000000300000000, 0.0010470900000000 ] - [ -0.0000000500000000, 0.0000002800000000, 0.0010680300000000 ] - [ -0.0000027600000000, 0.0000001300000000, 0.0010575800000000 ] - [ 0.0000001900000000, 0.0000001000000000, 0.0010575500000000 ] - [ -0.0000296700000000, 0.0000004900000000, -0.0010365400000000 ] - [ -0.0000818700000000, 0.0000003100000000, -0.0010361800000000 ] - [ 0.0000184400000000, 0.0000578700000000, -0.0007852100000000 ] - [ 0.0000181700000000, -0.0000577900000000, -0.0012877900000000 ] - [ -0.0000001500000000, 0.0000000900000000, 0.0008861400000000 ] - [ -0.0000001900000000, 0.0000002200000000, 0.0008850300000000 ] - [ 0.0000004300000000, 0.0000001200000000, 0.0008855700000000 ] - [ -0.0000000600000000, 0.0000001100000000, 0.0008855100000000 ] - [ -0.0000001500000000, -0.0000016800000000, 0.0008313400000000 ] - [ -0.0000001100000000, 0.0000014500000000, 0.0008262200000000 ] - [ -0.0000026200000000, -0.0000001200000000, 0.0008288000000000 ] - [ 0.0000025600000000, -0.0000001100000000, 0.0008287900000000 ] - [ -0.0000003200000000, -0.0000003100000000, 0.0013059000000000 ] - [ -0.0000002800000000, 0.0000000400000000, 0.0013066300000000 ] - [ 0.0000001100000000, -0.0000001100000000, 0.0013062800000000 ] - [ 0.0000000200000000, -0.0000001000000000, 0.0013062700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000475100000000 ] - [ 0.0000000000000000, -0.0001946900000000, 0.0002557300000000 ] - [ 0.0001686100000000, 0.0000973500000000, 0.0002557300000000 ] - [ -0.0001686100000000, 0.0000973500000000, 0.0002557300000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0006915400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006914800000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0006915400000000 ] - [ -0.0000002000000000, -0.0000001200000000, 0.0006915400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002957400000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002954600000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002954600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002954600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002453600000000 ] - [ 0.0000000000000000, 0.0000046800000000, 0.0002373400000000 ] - [ -0.0000040500000000, -0.0000023400000000, 0.0002373400000000 ] - [ 0.0000040500000000, -0.0000023400000000, 0.0002373400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002812700000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0002801900000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002801900000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0002801900000000 ] - [ 0.0000000000000000, 0.0000738000000000, -0.0000419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001817000000000 ] - [ 0.0000639100000000, -0.0000369000000000, -0.0000419600000000 ] - [ -0.0000639100000000, -0.0000369000000000, -0.0000419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0329676900000000 ] - [ 0.0000000000000000, -0.0047200200000000, -0.0093197900000000 ] - [ 0.0040876600000000, 0.0023600100000000, -0.0093197900000000 ] - [ -0.0040876600000000, 0.0023600100000000, -0.0093197900000000 ] - [ 0.0000000000000000, -0.0000046100000000, 0.0003263500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003288300000000 ] - [ -0.0000040000000000, 0.0000023100000000, 0.0003263500000000 ] - [ 0.0000040000000000, 0.0000023100000000, 0.0003263500000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0004768900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004769000000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0004768900000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0004768900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002570400000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0002559400000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0002559400000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0002559400000000 ] - [ 0.0000000000000000, 0.0000003400000000, -0.0012527000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012519200000000 ] - [ 0.0000002900000000, -0.0000001700000000, -0.0012527000000000 ] - [ -0.0000002900000000, -0.0000001700000000, -0.0012527000000000 ] - [ 0.0061567500000000, 0.0035546000000000, 0.0098883500000000 ] - [ -0.0061567500000000, 0.0035546000000000, 0.0098883500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037711300000000 ] - [ 0.0000000000000000, -0.0071092000000000, 0.0098883500000000 ] - [ -0.0000016000000000, -0.0000009200000000, 0.0012362200000000 ] - [ 0.0000016000000000, -0.0000009200000000, 0.0012362200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009042400000000 ] - [ 0.0000000000000000, 0.0000018500000000, 0.0012362200000000 ] - [ -0.0000004200000000, -0.0000002400000000, 0.0005575900000000 ] - [ 0.0000004200000000, -0.0000002400000000, 0.0005575900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005581000000000 ] - [ 0.0000000000000000, 0.0000004900000000, 0.0005575900000000 ] - [ 0.0000000000000000, -0.0001079900000000, -0.0009261500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009021900000000 ] - [ -0.0000935300000000, 0.0000540000000000, -0.0009261500000000 ] - [ 0.0000935300000000, 0.0000540000000000, -0.0009261500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008438500000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0008424200000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0008424200000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0008424200000000 ] - [ 0.0000000000000000, -0.0069968800000000, 0.0079539100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019122400000000 ] - [ -0.0060594800000000, 0.0034984400000000, 0.0079539100000000 ] - [ 0.0060594800000000, 0.0034984400000000, 0.0079539100000000 ] - [ 0.0000000000000000, 0.0000009700000000, -0.0011201300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011231500000000 ] - [ 0.0000008400000000, -0.0000004800000000, -0.0011201300000000 ] - [ -0.0000008400000000, -0.0000004800000000, -0.0011201300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009979500000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0009973700000000 ] - [ 0.0000000400000000, 0.0000000300000000, -0.0009973700000000 ] - [ -0.0000000400000000, 0.0000000300000000, -0.0009973700000000 ] - [ 0.0000000000000000, 0.0000004900000000, -0.0010755700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010750800000000 ] - [ 0.0000004300000000, -0.0000002500000000, -0.0010755700000000 ] - [ -0.0000004300000000, -0.0000002500000000, -0.0010755700000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0010637300000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0010637300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010635000000000 ] - [ 0.0000000000000000, 0.0000002500000000, 0.0010637300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012869100000000 ] - [ 0.0000000000000000, 0.0000004900000000, -0.0012946200000000 ] - [ -0.0000004200000000, -0.0000002500000000, -0.0012946200000000 ] - [ 0.0000004200000000, -0.0000002500000000, -0.0012946200000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0008926800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008922700000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0008926800000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0008926800000000 ] - [ -0.0000695200000000, -0.0000401400000000, 0.0005233100000000 ] - [ 0.0000695200000000, -0.0000401400000000, 0.0005233100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004740200000000 ] - [ 0.0000000000000000, 0.0000802800000000, 0.0005233100000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0008652500000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0008652500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008656700000000 ] - [ 0.0000000000000000, 0.0000001100000000, 0.0008652500000000 ] - [ 0.0000005600000000, 0.0000003200000000, 0.0009283900000000 ] - [ -0.0000005600000000, 0.0000003200000000, 0.0009283900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009380000000000 ] - [ 0.0000000000000000, -0.0000006500000000, 0.0009283900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011700300000000 ] - [ 0.0000000000000000, 0.0000122300000000, -0.0010483700000000 ] - [ -0.0000105900000000, -0.0000061100000000, -0.0010483700000000 ] - [ 0.0000105900000000, -0.0000061100000000, -0.0010483700000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0007583800000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0007583800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007587700000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0007583800000000 ] - [ 0.0000013600000000, 0.0000007900000000, 0.0007023000000000 ] - [ -0.0000013600000000, 0.0000007900000000, 0.0007023000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007002400000000 ] - [ 0.0000000000000000, -0.0000015700000000, 0.0007023000000000 ] - [ -0.0000002800000000, -0.0000001600000000, 0.0011790600000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0011790600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011798600000000 ] - [ 0.0000000000000000, 0.0000003200000000, 0.0011790600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001761200000000 ] - [ 0.0000000000000000, 0.0001922300000000, -0.0003825700000000 ] - [ -0.0001664800000000, -0.0000961200000000, -0.0003825700000000 ] - [ 0.0001664800000000, -0.0000961200000000, -0.0003825700000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0001881700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001882200000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0001881700000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0001881700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002090200000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0002079800000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0002079800000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0002079800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002710400000000 ] - [ 0.0000000000000000, -0.0000046800000000, -0.0002660000000000 ] - [ 0.0000040500000000, 0.0000023400000000, -0.0002660000000000 ] - [ -0.0000040500000000, 0.0000023400000000, -0.0002660000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002231400000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0002243000000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0002243000000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0002243000000000 ] - [ 0.0000000000000000, -0.0000713400000000, -0.0006365000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004979300000000 ] - [ -0.0000617800000000, 0.0000356700000000, -0.0006365000000000 ] - [ 0.0000617800000000, 0.0000356700000000, -0.0006365000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0328847400000000 ] - [ 0.0000000000000000, 0.0047199400000000, 0.0092284600000000 ] - [ -0.0040875900000000, -0.0023599700000000, 0.0092284600000000 ] - [ 0.0040875900000000, -0.0023599700000000, 0.0092284600000000 ] - [ 0.0000000000000000, 0.0000046000000000, -0.0001762300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001787800000000 ] - [ 0.0000039800000000, -0.0000023000000000, -0.0001762300000000 ] - [ -0.0000039800000000, -0.0000023000000000, -0.0001762300000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0000227600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000227700000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0000227600000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0000227600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007609800000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0007596600000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0007596600000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0007596600000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0010043700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010051500000000 ] - [ -0.0000002500000000, 0.0000001500000000, -0.0010043700000000 ] - [ 0.0000002500000000, 0.0000001500000000, -0.0010043700000000 ] - [ -0.0059579000000000, -0.0034397900000000, -0.0081449400000000 ] - [ 0.0059579000000000, -0.0034397900000000, -0.0081449400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021207200000000 ] - [ 0.0000000000000000, 0.0068795900000000, -0.0081449400000000 ] - [ 0.0000014100000000, 0.0000008100000000, 0.0012069900000000 ] - [ -0.0000014100000000, 0.0000008100000000, 0.0012069900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015342300000000 ] - [ 0.0000000000000000, -0.0000016200000000, 0.0012069900000000 ] - [ 0.0000004500000000, 0.0000002600000000, 0.0008104500000000 ] - [ -0.0000004500000000, 0.0000002600000000, 0.0008104500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008099600000000 ] - [ 0.0000000000000000, -0.0000005200000000, 0.0008104500000000 ] - [ 0.0000000000000000, 0.0001073000000000, -0.0006601400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006828200000000 ] - [ 0.0000929200000000, -0.0000536500000000, -0.0006601400000000 ] - [ -0.0000929200000000, -0.0000536500000000, -0.0006601400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005922800000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0005938400000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0005938400000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0005938400000000 ] - [ 0.0000000000000000, 0.0072271000000000, -0.0101190600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039841300000000 ] - [ 0.0062588500000000, -0.0036135500000000, -0.0101190600000000 ] - [ -0.0062588500000000, -0.0036135500000000, -0.0101190600000000 ] - [ 0.0000000000000000, -0.0000010000000000, -0.0008741700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008711500000000 ] - [ -0.0000008700000000, 0.0000005000000000, -0.0008741700000000 ] - [ 0.0000008700000000, 0.0000005000000000, -0.0008741700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007492900000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0007499200000000 ] - [ -0.0000000400000000, -0.0000000300000000, -0.0007499200000000 ] - [ 0.0000000400000000, -0.0000000300000000, -0.0007499200000000 ] - [ 0.0000000000000000, -0.0000005100000000, -0.0008296200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008301000000000 ] - [ -0.0000004400000000, 0.0000002500000000, -0.0008296200000000 ] - [ 0.0000004400000000, 0.0000002500000000, -0.0008296200000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0013171600000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0013171600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013174200000000 ] - [ 0.0000000000000000, -0.0000002700000000, 0.0013171600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010492700000000 ] - [ 0.0000000000000000, -0.0000004600000000, -0.0010418800000000 ] - [ 0.0000004000000000, 0.0000002300000000, -0.0010418800000000 ] - [ -0.0000004000000000, 0.0000002300000000, -0.0010418800000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0006447000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006451700000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0006447000000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0006447000000000 ] - [ 0.0000689900000000, 0.0000398300000000, 0.0007567800000000 ] - [ -0.0000689900000000, 0.0000398300000000, 0.0007567800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008073100000000 ] - [ 0.0000000000000000, -0.0000796600000000, 0.0007567800000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0011179200000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0011179200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011174500000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0011179200000000 ] - [ -0.0000005900000000, -0.0000003400000000, 0.0011851100000000 ] - [ 0.0000005900000000, -0.0000003400000000, 0.0011851100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011754500000000 ] - [ 0.0000000000000000, 0.0000006900000000, 0.0011851100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009021300000000 ] - [ 0.0000000000000000, -0.0000127500000000, -0.0010212500000000 ] - [ 0.0000110400000000, 0.0000063700000000, -0.0010212500000000 ] - [ -0.0000110400000000, 0.0000063700000000, -0.0010212500000000 ] - [ -0.0000004100000000, -0.0000002400000000, 0.0010109300000000 ] - [ 0.0000004100000000, -0.0000002400000000, 0.0010109300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010105100000000 ] - [ 0.0000000000000000, 0.0000004800000000, 0.0010109300000000 ] - [ -0.0000013700000000, -0.0000007900000000, 0.0009531800000000 ] - [ 0.0000013700000000, -0.0000007900000000, 0.0009531800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009552700000000 ] - [ 0.0000000000000000, 0.0000015800000000, 0.0009531800000000 ] - [ 0.0000002700000000, 0.0000001600000000, 0.0014316000000000 ] - [ -0.0000002700000000, 0.0000001600000000, 0.0014316000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014308300000000 ] - [ 0.0000000000000000, -0.0000003100000000, 0.0014316000000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000008800000000, -0.0000000600000000, -0.0000640300000000 ] - [ -0.0000006200000000, -0.0000000900000000, -0.0000640400000000 ] - [ -0.0000001800000000, -0.0000004400000000, -0.0000638500000000 ] - [ -0.0000002200000000, 0.0000003300000000, -0.0000642200000000 ] - [ -0.0000858700000000, 0.0000002800000000, 0.0004399000000000 ] - [ 0.0000842000000000, -0.0000005900000000, 0.0004392100000000 ] - [ 0.0000476100000000, -0.0000215700000000, 0.0002713500000000 ] - [ 0.0000461200000000, 0.0000215100000000, 0.0006082800000000 ] - [ -0.0000016200000000, -0.0000000200000000, 0.0000433300000000 ] - [ -0.0000009900000000, -0.0000000100000000, 0.0000433600000000 ] - [ -0.0000007300000000, -0.0000004800000000, 0.0000435000000000 ] - [ -0.0000007000000000, 0.0000005700000000, 0.0000432700000000 ] - [ -0.0000016700000000, -0.0000000700000000, -0.0000143400000000 ] - [ -0.0000010600000000, -0.0000000300000000, -0.0000143500000000 ] - [ -0.0000007600000000, -0.0000005100000000, -0.0000144600000000 ] - [ -0.0000007400000000, 0.0000005400000000, -0.0000142000000000 ] - [ -0.0000001600000000, 0.0000000000000000, 0.0000279400000000 ] - [ -0.0000000900000000, -0.0000000300000000, 0.0000279400000000 ] - [ -0.0000004300000000, 0.0000001900000000, 0.0000279800000000 ] - [ -0.0000005100000000, -0.0000001500000000, 0.0000279600000000 ] - [ -0.0000856900000000, -0.0000003300000000, -0.0003391100000000 ] - [ 0.0000841000000000, 0.0000005300000000, -0.0003384000000000 ] - [ 0.0000459600000000, -0.0000216500000000, -0.0005072600000000 ] - [ 0.0000473400000000, 0.0000216000000000, -0.0001707500000000 ] - [ 0.0000081600000000, -0.0000001100000000, -0.0000446900000000 ] - [ -0.0000107000000000, -0.0000000300000000, -0.0000447100000000 ] - [ -0.0000009000000000, 0.0000051000000000, -0.0000487200000000 ] - [ -0.0000008200000000, -0.0000053200000000, -0.0000406800000000 ] - [ -0.0337316300000000, 0.0000000900000000, 0.0000704900000000 ] - [ 0.0114481700000000, 0.0000009400000000, 0.0000742900000000 ] - [ 0.0003814000000000, -0.0063890300000000, -0.0040111500000000 ] - [ 0.0003811800000000, 0.0063879100000000, 0.0041608300000000 ] - [ 0.0000084400000000, -0.0000001500000000, 0.0002272200000000 ] - [ -0.0000082300000000, -0.0000001400000000, 0.0002273400000000 ] - [ -0.0000003400000000, 0.0000044800000000, 0.0002313200000000 ] - [ -0.0000003200000000, -0.0000046500000000, 0.0002233200000000 ] - [ -0.0000004800000000, 0.0000000800000000, -0.0005070900000000 ] - [ -0.0000009400000000, 0.0000000600000000, -0.0005071500000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0005074400000000 ] - [ -0.0000001800000000, 0.0000002800000000, -0.0005067900000000 ] - [ 0.0000007500000000, -0.0000001300000000, -0.0011293100000000 ] - [ -0.0000009100000000, -0.0000001000000000, -0.0011293700000000 ] - [ -0.0000010300000000, -0.0000001900000000, -0.0011292700000000 ] - [ -0.0000010400000000, -0.0000000600000000, -0.0011294000000000 ] - [ -0.0000002100000000, 0.0000007000000000, 0.0008168100000000 ] - [ -0.0000002200000000, -0.0000004500000000, 0.0008380800000000 ] - [ 0.0000007800000000, 0.0000001300000000, 0.0008274700000000 ] - [ -0.0000032000000000, 0.0000001400000000, 0.0008274000000000 ] - [ -0.0000003100000000, 0.0000002800000000, 0.0012224600000000 ] - [ -0.0000003400000000, -0.0000000200000000, 0.0012214500000000 ] - [ -0.0000000600000000, 0.0000001700000000, 0.0012219300000000 ] - [ 0.0000001200000000, 0.0000001400000000, 0.0012219200000000 ] - [ -0.0000008900000000, 0.0000003400000000, 0.0006845500000000 ] - [ -0.0000009000000000, -0.0000000600000000, 0.0006851200000000 ] - [ -0.0000005400000000, 0.0000001300000000, 0.0006848500000000 ] - [ -0.0000005400000000, 0.0000001500000000, 0.0006848500000000 ] - [ -0.0000002200000000, -0.0000002400000000, -0.0007936000000000 ] - [ -0.0000006700000000, -0.0000002400000000, -0.0007936300000000 ] - [ -0.0000017000000000, -0.0000008400000000, -0.0007935400000000 ] - [ -0.0000017500000000, 0.0000003800000000, -0.0007937100000000 ] - [ -0.0000245400000000, 0.0000002800000000, -0.0007200000000000 ] - [ -0.0002366000000000, 0.0000002600000000, -0.0007182700000000 ] - [ -0.0000052300000000, -0.0000111800000000, -0.0006732300000000 ] - [ -0.0000053600000000, 0.0000110600000000, -0.0007652700000000 ] - [ -0.0000033100000000, -0.0000003400000000, -0.0010381700000000 ] - [ 0.0000031700000000, -0.0000003400000000, -0.0010382000000000 ] - [ 0.0000000500000000, -0.0000021400000000, -0.0010403700000000 ] - [ 0.0000000300000000, 0.0000014700000000, -0.0010359300000000 ] - [ -0.0000008700000000, -0.0000001400000000, -0.0009978900000000 ] - [ 0.0000003500000000, -0.0000001900000000, -0.0009979200000000 ] - [ -0.0000009000000000, -0.0000008900000000, -0.0009978600000000 ] - [ -0.0000009200000000, 0.0000005600000000, -0.0009979300000000 ] - [ -0.0000000300000000, -0.0000000300000000, -0.0008743500000000 ] - [ -0.0000029800000000, -0.0000000300000000, -0.0008744200000000 ] - [ -0.0000002500000000, 0.0000001200000000, -0.0008848500000000 ] - [ -0.0000002600000000, -0.0000001500000000, -0.0008639600000000 ] - [ -0.0000007500000000, 0.0000000500000000, -0.0009535800000000 ] - [ 0.0000003600000000, 0.0000000600000000, -0.0009535800000000 ] - [ 0.0000000200000000, -0.0000001200000000, -0.0009533400000000 ] - [ 0.0000000200000000, 0.0000002700000000, -0.0009538500000000 ] - [ -0.0000007100000000, 0.0000006200000000, 0.0011914400000000 ] - [ -0.0000006900000000, -0.0000003400000000, 0.0011917700000000 ] - [ 0.0000001400000000, 0.0000001500000000, 0.0011915700000000 ] - [ -0.0000008600000000, 0.0000001200000000, 0.0011915800000000 ] - [ 0.0002259400000000, 0.0000263000000000, -0.0011457600000000 ] - [ -0.0009420900000000, 0.0000032900000000, -0.0011698900000000 ] - [ 0.0057144900000000, -0.0031475000000000, 0.0066227700000000 ] - [ 0.0059652100000000, 0.0033360100000000, -0.0092384700000000 ] - [ 0.0000006500000000, -0.0000000500000000, -0.0007695500000000 ] - [ -0.0000002500000000, -0.0000000600000000, -0.0007695700000000 ] - [ 0.0000009800000000, 0.0000006400000000, -0.0007695600000000 ] - [ 0.0000009900000000, -0.0000007500000000, -0.0007694900000000 ] - [ -0.0000048900000000, -0.0000109600000000, 0.0006876800000000 ] - [ -0.0000047300000000, 0.0000111300000000, 0.0005951300000000 ] - [ -0.0000239600000000, -0.0000002900000000, 0.0006421100000000 ] - [ -0.0002342500000000, -0.0000002600000000, 0.0006404100000000 ] - [ -0.0000002600000000, -0.0000018200000000, 0.0009944200000000 ] - [ -0.0000002200000000, 0.0000015700000000, 0.0009910100000000 ] - [ -0.0000031900000000, -0.0000001200000000, 0.0009927200000000 ] - [ 0.0000030300000000, -0.0000001100000000, 0.0009927000000000 ] - [ -0.0000005000000000, -0.0000003400000000, 0.0010573900000000 ] - [ -0.0000005400000000, 0.0000006400000000, 0.0010578300000000 ] - [ -0.0000013800000000, 0.0000001400000000, 0.0010576000000000 ] - [ -0.0000014500000000, 0.0000001000000000, 0.0010576100000000 ] - [ 0.0001398200000000, 0.0000005600000000, -0.0010363700000000 ] - [ -0.0001112000000000, 0.0000001500000000, -0.0010360300000000 ] - [ -0.0000126500000000, 0.0000886200000000, -0.0009751000000000 ] - [ -0.0000133000000000, -0.0000878500000000, -0.0010973500000000 ] - [ -0.0000005400000000, 0.0000002200000000, 0.0008852500000000 ] - [ -0.0000005700000000, 0.0000000800000000, 0.0008860300000000 ] - [ -0.0000004400000000, 0.0000001200000000, 0.0008856100000000 ] - [ -0.0000009100000000, 0.0000001100000000, 0.0008855600000000 ] - [ 0.0059572500000000, -0.0033303800000000, 0.0088889000000000 ] - [ 0.0057069100000000, 0.0031424100000000, -0.0069539500000000 ] - [ 0.0002274700000000, -0.0000261800000000, 0.0008055200000000 ] - [ -0.0009420000000000, -0.0000031900000000, 0.0008296300000000 ] - [ -0.0000128500000000, 0.0000884800000000, 0.0013675000000000 ] - [ -0.0000121900000000, -0.0000887900000000, 0.0012452200000000 ] - [ 0.0001410100000000, -0.0000003000000000, 0.0013064600000000 ] - [ -0.0001114500000000, 0.0000000900000000, 0.0013061800000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000001000000000, 0.0001892000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001890700000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0001892000000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0001892000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005466100000000 ] - [ 0.0000000000000000, 0.0001935500000000, 0.0007598700000000 ] - [ -0.0001676200000000, -0.0000967800000000, 0.0007598700000000 ] - [ 0.0001676200000000, -0.0000967800000000, 0.0007598700000000 ] - [ 0.0000000000000000, 0.0000001100000000, 0.0002964700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002964600000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0002964700000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0002964700000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0002382100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002381300000000 ] - [ -0.0000001300000000, 0.0000000800000000, 0.0002382100000000 ] - [ 0.0000001300000000, 0.0000000800000000, 0.0002382100000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0002808800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002797700000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002808800000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0002808800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002324400000000 ] - [ 0.0000000000000000, 0.0001953800000000, -0.0000195000000000 ] - [ -0.0001692100000000, -0.0000976900000000, -0.0000195000000000 ] - [ 0.0001692100000000, -0.0000976900000000, -0.0000195000000000 ] - [ 0.0000000000000000, 0.0000030400000000, 0.0002058300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002083700000000 ] - [ 0.0000026300000000, -0.0000015200000000, 0.0002058300000000 ] - [ -0.0000026300000000, -0.0000015200000000, 0.0002058300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0327866800000000 ] - [ 0.0000000000000000, 0.0047186300000000, -0.0092065300000000 ] - [ -0.0040864500000000, -0.0023593100000000, -0.0092065300000000 ] - [ 0.0040864500000000, -0.0023593100000000, -0.0092065300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004765100000000 ] - [ 0.0000000000000000, -0.0000046900000000, 0.0004784600000000 ] - [ 0.0000040600000000, 0.0000023500000000, 0.0004784600000000 ] - [ -0.0000040600000000, 0.0000023500000000, 0.0004784600000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0002552900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002552600000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0002552900000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0002552900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012533800000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0012541200000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0012541200000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0012541200000000 ] - [ 0.0000005500000000, -0.0000003200000000, 0.0006977100000000 ] - [ -0.0000005500000000, -0.0000003200000000, 0.0006977100000000 ] - [ 0.0000000000000000, 0.0000006400000000, 0.0006977100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007074800000000 ] - [ 0.0000004700000000, -0.0000002700000000, 0.0010944700000000 ] - [ -0.0000004700000000, -0.0000002700000000, 0.0010944700000000 ] - [ 0.0000000000000000, 0.0000005400000000, 0.0010944700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010946400000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0005571500000000 ] - [ 0.0000002300000000, 0.0000001300000000, 0.0005571500000000 ] - [ 0.0000000000000000, -0.0000002600000000, 0.0005571500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005578600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009174000000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0009192500000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0009192500000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0009192500000000 ] - [ 0.0000000000000000, -0.0000016300000000, -0.0007021700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010318500000000 ] - [ -0.0000014100000000, 0.0000008200000000, -0.0007021700000000 ] - [ 0.0000014100000000, 0.0000008200000000, -0.0007021700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011626300000000 ] - [ 0.0000000000000000, 0.0000020100000000, -0.0011627100000000 ] - [ -0.0000017400000000, -0.0000010100000000, -0.0011627100000000 ] - [ 0.0000017400000000, -0.0000010100000000, -0.0011627100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011229100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0011224100000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0011224100000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0011224100000000 ] - [ 0.0000000000000000, 0.0000007600000000, -0.0010009600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009912600000000 ] - [ 0.0000006500000000, -0.0000003800000000, -0.0010009600000000 ] - [ -0.0000006500000000, -0.0000003800000000, -0.0010009600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010779800000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0010764300000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0010764300000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0010764300000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0010639400000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0010639400000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0010639400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010643500000000 ] - [ 0.0000000000000000, 0.0069866500000000, 0.0078208300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017995500000000 ] - [ 0.0060506100000000, -0.0034933200000000, 0.0078208300000000 ] - [ -0.0060506100000000, -0.0034933200000000, 0.0078208300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008941500000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0008934600000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0008934600000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0008934600000000 ] - [ -0.0000016200000000, 0.0000009400000000, 0.0006552500000000 ] - [ 0.0000016200000000, 0.0000009400000000, 0.0006552500000000 ] - [ 0.0000000000000000, -0.0000018700000000, 0.0006552500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003223500000000 ] - [ -0.0000008400000000, 0.0000004800000000, 0.0008661800000000 ] - [ 0.0000008400000000, 0.0000004800000000, 0.0008661800000000 ] - [ 0.0000000000000000, -0.0000009700000000, 0.0008661800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008631900000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0009298300000000 ] - [ 0.0000002000000000, 0.0000001200000000, 0.0009298300000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0009298300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009296100000000 ] - [ 0.0000000000000000, 0.0001082100000000, -0.0011678200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011435900000000 ] - [ 0.0000937200000000, -0.0000541100000000, -0.0011678200000000 ] - [ -0.0000937200000000, -0.0000541100000000, -0.0011678200000000 ] - [ -0.0000003900000000, 0.0000002300000000, 0.0007579000000000 ] - [ 0.0000003900000000, 0.0000002300000000, 0.0007579000000000 ] - [ 0.0000000000000000, -0.0000004500000000, 0.0007579000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007584400000000 ] - [ 0.0062433900000000, -0.0036046200000000, 0.0099020600000000 ] - [ -0.0062433900000000, -0.0036046200000000, 0.0099020600000000 ] - [ 0.0000000000000000, 0.0072092400000000, 0.0099020600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0037922900000000 ] - [ 0.0000933600000000, -0.0000539000000000, 0.0011702900000000 ] - [ -0.0000933600000000, -0.0000539000000000, 0.0011702900000000 ] - [ 0.0000000000000000, 0.0001078000000000, 0.0011702900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011932100000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000000900000000, -0.0003160400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003159100000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0003160400000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0003160400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003328700000000 ] - [ 0.0000000000000000, -0.0001959900000000, 0.0001199100000000 ] - [ 0.0001697300000000, 0.0000980000000000, 0.0001199100000000 ] - [ -0.0001697300000000, 0.0000980000000000, 0.0001199100000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0002084800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002084800000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0002084800000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0002084800000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0002667500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002667000000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0002667500000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0002667500000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0002247400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002236200000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002247400000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002247400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004455800000000 ] - [ 0.0000000000000000, -0.0001929900000000, -0.0006592300000000 ] - [ 0.0001671400000000, 0.0000965000000000, -0.0006592300000000 ] - [ -0.0001671400000000, 0.0000965000000000, -0.0006592300000000 ] - [ 0.0000000000000000, -0.0000030500000000, -0.0002961800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002987000000000 ] - [ -0.0000026400000000, 0.0000015200000000, -0.0002961800000000 ] - [ 0.0000026400000000, 0.0000015200000000, -0.0002961800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0329265300000000 ] - [ 0.0000000000000000, -0.0047186100000000, 0.0093570100000000 ] - [ 0.0040864400000000, 0.0023593000000000, 0.0093570100000000 ] - [ -0.0040864400000000, 0.0023593000000000, 0.0093570100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000249500000000 ] - [ 0.0000000000000000, 0.0000046800000000, -0.0000247500000000 ] - [ -0.0000040500000000, -0.0000023400000000, -0.0000247500000000 ] - [ 0.0000040500000000, -0.0000023400000000, -0.0000247500000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0007606800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007607100000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0007606800000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0007606800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010020600000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0010012200000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0010012200000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0010012200000000 ] - [ -0.0000005600000000, 0.0000003200000000, 0.0009538200000000 ] - [ 0.0000005600000000, 0.0000003200000000, 0.0009538200000000 ] - [ 0.0000000000000000, -0.0000006500000000, 0.0009538200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009440600000000 ] - [ -0.0000004500000000, 0.0000002600000000, 0.0013463200000000 ] - [ 0.0000004500000000, 0.0000002600000000, 0.0013463200000000 ] - [ 0.0000000000000000, -0.0000005200000000, 0.0013463200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013461300000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0008097400000000 ] - [ -0.0000002200000000, -0.0000001300000000, 0.0008097400000000 ] - [ 0.0000000000000000, 0.0000002600000000, 0.0008097400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008090100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006668800000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0006651900000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0006651900000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0006651900000000 ] - [ 0.0000000000000000, 0.0000019200000000, -0.0007339500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003995300000000 ] - [ 0.0000016600000000, -0.0000009600000000, -0.0007339500000000 ] - [ -0.0000016600000000, -0.0000009600000000, -0.0007339500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009105500000000 ] - [ 0.0000000000000000, -0.0000020100000000, -0.0009106600000000 ] - [ 0.0000017400000000, 0.0000010100000000, -0.0009106600000000 ] - [ -0.0000017400000000, 0.0000010100000000, -0.0009106600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008697200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008701400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008701400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008701400000000 ] - [ 0.0000000000000000, -0.0000007300000000, -0.0007447100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007543900000000 ] - [ -0.0000006300000000, 0.0000003700000000, -0.0007447100000000 ] - [ 0.0000006300000000, 0.0000003700000000, -0.0007447100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008253800000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0008269700000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0008269700000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0008269700000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0013155600000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0013155600000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0013155600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013151700000000 ] - [ 0.0000000000000000, -0.0072167800000000, -0.0102463600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0041315800000000 ] - [ -0.0062499200000000, 0.0036083900000000, -0.0102463600000000 ] - [ 0.0062499200000000, 0.0036083900000000, -0.0102463600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006414500000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0006420400000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0006420400000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0006420400000000 ] - [ 0.0000013700000000, -0.0000007900000000, 0.0006255000000000 ] - [ -0.0000013700000000, -0.0000007900000000, 0.0006255000000000 ] - [ 0.0000000000000000, 0.0000015800000000, 0.0006255000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009537100000000 ] - [ 0.0000008400000000, -0.0000004800000000, 0.0011156700000000 ] - [ -0.0000008400000000, -0.0000004800000000, 0.0011156700000000 ] - [ 0.0000000000000000, 0.0000009700000000, 0.0011156700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011186900000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0011824300000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0011824300000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0011824300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011826400000000 ] - [ 0.0000000000000000, -0.0001075700000000, -0.0009014500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009244100000000 ] - [ -0.0000931500000000, 0.0000537800000000, -0.0009014500000000 ] - [ 0.0000931500000000, 0.0000537800000000, -0.0009014500000000 ] - [ 0.0000003900000000, -0.0000002300000000, 0.0010101500000000 ] - [ -0.0000003900000000, -0.0000002300000000, 0.0010101500000000 ] - [ 0.0000000000000000, 0.0000004500000000, 0.0010101500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010096400000000 ] - [ -0.0060444400000000, 0.0034897600000000, -0.0081570500000000 ] - [ 0.0060444400000000, 0.0034897600000000, -0.0081570500000000 ] - [ 0.0000000000000000, -0.0069795200000000, -0.0081570500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021406400000000 ] - [ -0.0000939400000000, 0.0000542400000000, 0.0014396000000000 ] - [ 0.0000939400000000, 0.0000542400000000, 0.0014396000000000 ] - [ 0.0000000000000000, -0.0001084700000000, 0.0014396000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014154000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000000100000000, -0.0000000600000000, -0.0000641700000000 ] - [ 0.0000001200000000, -0.0000000800000000, -0.0000641800000000 ] - [ -0.0000002400000000, 0.0000001100000000, -0.0000641500000000 ] - [ -0.0000003000000000, -0.0000002200000000, -0.0000641900000000 ] - [ -0.0000852300000000, -0.0000005500000000, 0.0004392900000000 ] - [ 0.0000840800000000, 0.0000003700000000, 0.0004399800000000 ] - [ 0.0000461000000000, -0.0000215900000000, 0.0002713000000000 ] - [ 0.0000475600000000, 0.0000214000000000, 0.0006073700000000 ] - [ 0.0000084300000000, -0.0000000300000000, 0.0000432300000000 ] - [ -0.0000104400000000, 0.0000000200000000, 0.0000432100000000 ] - [ -0.0000006200000000, 0.0000052500000000, 0.0000406200000000 ] - [ -0.0000005700000000, -0.0000051600000000, 0.0000459000000000 ] - [ -0.0000015700000000, -0.0000000600000000, -0.0000144700000000 ] - [ -0.0000008400000000, -0.0000000300000000, -0.0000144500000000 ] - [ -0.0000006200000000, -0.0000005300000000, -0.0000143200000000 ] - [ -0.0000006000000000, 0.0000005600000000, -0.0000145700000000 ] - [ -0.0000005600000000, 0.0000000000000000, 0.0000278200000000 ] - [ -0.0000005000000000, -0.0000000300000000, 0.0000278100000000 ] - [ 0.0000000300000000, -0.0000003100000000, 0.0000275600000000 ] - [ -0.0000000400000000, 0.0000003500000000, 0.0000281200000000 ] - [ 0.0000019700000000, 0.0000001200000000, -0.0003389900000000 ] - [ 0.0000000700000000, 0.0000000500000000, -0.0003389900000000 ] - [ -0.0000002500000000, -0.0000002200000000, -0.0003389700000000 ] - [ -0.0000003300000000, 0.0000002100000000, -0.0003389700000000 ] - [ -0.0000015300000000, -0.0000000900000000, -0.0000448300000000 ] - [ -0.0000009400000000, -0.0000000300000000, -0.0000448600000000 ] - [ -0.0000006500000000, -0.0000006400000000, -0.0000449700000000 ] - [ -0.0000005700000000, 0.0000004200000000, -0.0000447300000000 ] - [ 0.0000087300000000, -0.0000000100000000, 0.0000747100000000 ] - [ -0.0000080000000000, -0.0000000300000000, 0.0000746300000000 ] - [ -0.0000000300000000, 0.0000045600000000, 0.0000786300000000 ] - [ -0.0000000700000000, -0.0000046500000000, 0.0000706600000000 ] - [ -0.0337093800000000, -0.0000005700000000, 0.0002376200000000 ] - [ 0.0114455700000000, 0.0000008100000000, 0.0002267200000000 ] - [ 0.0003801000000000, -0.0063883500000000, -0.0038601900000000 ] - [ 0.0003798500000000, 0.0063871400000000, 0.0043147100000000 ] - [ -0.0002763900000000, -0.0000000500000000, -0.0005073700000000 ] - [ 0.0002571900000000, 0.0000001200000000, -0.0005071800000000 ] - [ 0.0000252500000000, -0.0001742100000000, -0.0002709000000000 ] - [ 0.0000255400000000, 0.0001742600000000, -0.0007432700000000 ] - [ -0.0000007700000000, -0.0000001200000000, -0.0011294700000000 ] - [ 0.0000004700000000, -0.0000001000000000, -0.0011294900000000 ] - [ 0.0000000600000000, -0.0000003600000000, -0.0011294300000000 ] - [ 0.0000000600000000, 0.0000001000000000, -0.0011295000000000 ] - [ -0.0000003200000000, -0.0000003600000000, 0.0008271600000000 ] - [ -0.0000003200000000, 0.0000006200000000, 0.0008274800000000 ] - [ -0.0000011600000000, 0.0000001300000000, 0.0008273500000000 ] - [ -0.0000012900000000, 0.0000001500000000, 0.0008273100000000 ] - [ -0.0000003700000000, 0.0000001900000000, 0.0012214700000000 ] - [ -0.0000003700000000, 0.0000000800000000, 0.0012222600000000 ] - [ -0.0000002900000000, 0.0000001600000000, 0.0012218300000000 ] - [ -0.0000007000000000, 0.0000001400000000, 0.0012218600000000 ] - [ -0.0000044800000000, -0.0000970600000000, 0.0006821000000000 ] - [ -0.0000047000000000, 0.0000974000000000, 0.0006874100000000 ] - [ -0.0001729800000000, 0.0000001800000000, 0.0006845800000000 ] - [ 0.0002007800000000, 0.0000000900000000, 0.0006849200000000 ] - [ 0.0000008300000000, -0.0000002400000000, -0.0007937500000000 ] - [ -0.0000007700000000, -0.0000002300000000, -0.0007937600000000 ] - [ -0.0000009000000000, -0.0000003200000000, -0.0007937400000000 ] - [ -0.0000009300000000, -0.0000001400000000, -0.0007937900000000 ] - [ 0.0001402600000000, 0.0000003100000000, -0.0007191200000000 ] - [ -0.0001113900000000, -0.0000000900000000, -0.0007188500000000 ] - [ -0.0000124300000000, 0.0000884800000000, -0.0006581100000000 ] - [ -0.0000130800000000, -0.0000881900000000, -0.0007799500000000 ] - [ -0.0000007700000000, -0.0000003200000000, -0.0010383200000000 ] - [ 0.0000004300000000, -0.0000003400000000, -0.0010383100000000 ] - [ -0.0000008200000000, -0.0000010600000000, -0.0010381700000000 ] - [ -0.0000008300000000, 0.0000003800000000, -0.0010383600000000 ] - [ 0.0000007400000000, -0.0000001500000000, -0.0009980600000000 ] - [ -0.0000001500000000, -0.0000001800000000, -0.0009980600000000 ] - [ 0.0000010900000000, 0.0000005600000000, -0.0009980300000000 ] - [ 0.0000010900000000, -0.0000008900000000, -0.0009980500000000 ] - [ 0.0002262200000000, 0.0000260300000000, -0.0008511300000000 ] - [ -0.0009408200000000, 0.0000030200000000, -0.0008752900000000 ] - [ 0.0057125700000000, -0.0031464600000000, 0.0069259600000000 ] - [ 0.0059634600000000, 0.0033346300000000, -0.0089527200000000 ] - [ -0.0000291900000000, -0.0000000700000000, -0.0009541400000000 ] - [ -0.0000811900000000, 0.0000001100000000, -0.0009538400000000 ] - [ 0.0000187200000000, 0.0000581600000000, -0.0012053000000000 ] - [ 0.0000189900000000, -0.0000573400000000, -0.0007030200000000 ] - [ -0.0000005800000000, 0.0000017100000000, 0.0011941100000000 ] - [ -0.0000005200000000, -0.0000014200000000, 0.0011888800000000 ] - [ 0.0000021800000000, 0.0000001400000000, 0.0011914500000000 ] - [ -0.0000030500000000, 0.0000001300000000, 0.0011914900000000 ] - [ -0.0000034200000000, 0.0000002100000000, -0.0011692000000000 ] - [ 0.0000028200000000, 0.0000002300000000, -0.0011692600000000 ] - [ -0.0000004400000000, -0.0000014900000000, -0.0011674600000000 ] - [ -0.0000004600000000, 0.0000019300000000, -0.0011709000000000 ] - [ 0.0000004300000000, -0.0000000300000000, -0.0007697100000000 ] - [ -0.0000015700000000, -0.0000000500000000, -0.0007696800000000 ] - [ -0.0000000900000000, 0.0000007900000000, -0.0007588500000000 ] - [ -0.0000000800000000, -0.0000008900000000, -0.0007804700000000 ] - [ 0.0000003100000000, -0.0000000300000000, 0.0006414700000000 ] - [ 0.0000003300000000, -0.0000002000000000, 0.0006403200000000 ] - [ 0.0000004400000000, -0.0000001100000000, 0.0006408600000000 ] - [ 0.0000008700000000, -0.0000000900000000, 0.0006408800000000 ] - [ 0.0058682100000000, -0.0032867600000000, 0.0090463600000000 ] - [ 0.0056178100000000, 0.0030984600000000, -0.0067840600000000 ] - [ 0.0002142300000000, -0.0000260800000000, 0.0009693200000000 ] - [ -0.0009389800000000, -0.0000032600000000, 0.0009934900000000 ] - [ -0.0000005100000000, 0.0000006500000000, 0.0010573700000000 ] - [ -0.0000005300000000, -0.0000003500000000, 0.0010576400000000 ] - [ 0.0000003400000000, 0.0000001300000000, 0.0010574900000000 ] - [ -0.0000007000000000, 0.0000001100000000, 0.0010575300000000 ] - [ -0.0000003100000000, 0.0000003700000000, -0.0010363700000000 ] - [ -0.0000001000000000, 0.0000003600000000, -0.0010363300000000 ] - [ -0.0000005400000000, 0.0000005300000000, -0.0010367000000000 ] - [ -0.0000005600000000, 0.0000002200000000, -0.0010359400000000 ] - [ -0.0000007000000000, 0.0000003500000000, 0.0008851700000000 ] - [ -0.0000007100000000, -0.0000000400000000, 0.0008858900000000 ] - [ -0.0000003600000000, 0.0000001100000000, 0.0008855000000000 ] - [ -0.0000003400000000, 0.0000001100000000, 0.0008854800000000 ] - [ 0.0000004300000000, 0.0000000300000000, 0.0008182000000000 ] - [ 0.0000004400000000, -0.0000002600000000, 0.0008392200000000 ] - [ 0.0000006900000000, -0.0000001100000000, 0.0008287200000000 ] - [ -0.0000023000000000, -0.0000001200000000, 0.0008287600000000 ] - [ -0.0000047100000000, -0.0000109900000000, 0.0013527900000000 ] - [ -0.0000045700000000, 0.0000111100000000, 0.0012604600000000 ] - [ -0.0000237600000000, -0.0000002900000000, 0.0013073800000000 ] - [ -0.0002347300000000, -0.0000002700000000, 0.0013056600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000000100000000, 0.0001884700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001873600000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0001884700000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0001884700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005396800000000 ] - [ 0.0000000000000000, 0.0001945100000000, 0.0007593100000000 ] - [ -0.0001684500000000, -0.0000972600000000, 0.0007593100000000 ] - [ 0.0001684500000000, -0.0000972600000000, 0.0007593100000000 ] - [ 0.0000000000000000, 0.0000046100000000, 0.0002953800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002978700000000 ] - [ 0.0000039900000000, -0.0000023100000000, 0.0002953800000000 ] - [ -0.0000039900000000, -0.0000023100000000, 0.0002953800000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0002371600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002371700000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0002371600000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0002371600000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0002797300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002796500000000 ] - [ -0.0000002000000000, 0.0000001100000000, 0.0002797300000000 ] - [ 0.0000002000000000, 0.0000001100000000, 0.0002797300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000839700000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0000872200000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0000872200000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0000872200000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0002050400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002049800000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0002050400000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0002050400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003267200000000 ] - [ 0.0000000000000000, -0.0000047000000000, 0.0003271400000000 ] - [ 0.0000040700000000, 0.0000023500000000, 0.0003271400000000 ] - [ -0.0000040700000000, 0.0000023500000000, 0.0003271400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0326975700000000 ] - [ 0.0000000000000000, 0.0047203300000000, -0.0090475000000000 ] - [ -0.0040879200000000, -0.0023601600000000, -0.0090475000000000 ] - [ 0.0040879200000000, -0.0023601600000000, -0.0090475000000000 ] - [ 0.0000000000000000, -0.0000737700000000, -0.0002102000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003499200000000 ] - [ -0.0000638900000000, 0.0000368900000000, -0.0002102000000000 ] - [ 0.0000638900000000, 0.0000368900000000, -0.0002102000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012542300000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0012525900000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0012525900000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0012525900000000 ] - [ -0.0000002200000000, 0.0000001300000000, 0.0006999800000000 ] - [ 0.0000002200000000, 0.0000001300000000, 0.0006999800000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0006999800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006997400000000 ] - [ -0.0000003900000000, 0.0000002300000000, 0.0010948600000000 ] - [ 0.0000003900000000, 0.0000002300000000, 0.0010948600000000 ] - [ 0.0000000000000000, -0.0000004500000000, 0.0010948600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010954000000000 ] - [ -0.0000694900000000, 0.0000401200000000, 0.0005673800000000 ] - [ 0.0000694900000000, 0.0000401200000000, 0.0005673800000000 ] - [ 0.0000000000000000, -0.0000802400000000, 0.0005673800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005181200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009172000000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0009176700000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0009176700000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0009176700000000 ] - [ 0.0000000000000000, 0.0001078300000000, -0.0008510000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008271500000000 ] - [ 0.0000933800000000, -0.0000539200000000, -0.0008510000000000 ] - [ -0.0000933800000000, -0.0000539200000000, -0.0008510000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011624200000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0011616200000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0011616200000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0011616200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011216400000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0011208700000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0011208700000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0011208700000000 ] - [ 0.0000000000000000, 0.0069980800000000, 0.0081189400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020763600000000 ] - [ 0.0060605200000000, -0.0034990400000000, 0.0081189400000000 ] - [ -0.0060605200000000, -0.0034990400000000, 0.0081189400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010854600000000 ] - [ 0.0000000000000000, -0.0000121900000000, -0.0009655800000000 ] - [ 0.0000105600000000, 0.0000061000000000, -0.0009655800000000 ] - [ -0.0000105600000000, 0.0000061000000000, -0.0009655800000000 ] - [ 0.0000013600000000, -0.0000007900000000, 0.0010651500000000 ] - [ -0.0000013600000000, -0.0000007900000000, 0.0010651500000000 ] - [ 0.0000000000000000, 0.0000015700000000, 0.0010651500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010630900000000 ] - [ 0.0000000000000000, -0.0000009200000000, -0.0012911000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012940900000000 ] - [ -0.0000008000000000, 0.0000004600000000, -0.0012911000000000 ] - [ 0.0000008000000000, 0.0000004600000000, -0.0012911000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008869400000000 ] - [ 0.0000000000000000, -0.0000004900000000, -0.0008949600000000 ] - [ 0.0000004300000000, 0.0000002500000000, -0.0008949600000000 ] - [ -0.0000004300000000, 0.0000002500000000, -0.0008949600000000 ] - [ 0.0000003900000000, -0.0000002200000000, 0.0005141300000000 ] - [ -0.0000003900000000, -0.0000002200000000, 0.0005141300000000 ] - [ 0.0000000000000000, 0.0000004500000000, 0.0005141300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005145000000000 ] - [ 0.0061568800000000, -0.0035546800000000, 0.0100537600000000 ] - [ -0.0061568800000000, -0.0035546800000000, 0.0100537600000000 ] - [ 0.0000000000000000, 0.0071093600000000, 0.0100537600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0039366800000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0009308900000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0009308900000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0009308900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009312800000000 ] - [ 0.0000000000000000, -0.0000003400000000, -0.0011581800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011574000000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0011581800000000 ] - [ 0.0000002900000000, 0.0000001700000000, -0.0011581800000000 ] - [ -0.0000002800000000, 0.0000001600000000, 0.0007585400000000 ] - [ 0.0000002800000000, 0.0000001600000000, 0.0007585400000000 ] - [ 0.0000000000000000, -0.0000003200000000, 0.0007585400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007593400000000 ] - [ 0.0000006600000000, -0.0000003800000000, 0.0006994600000000 ] - [ -0.0000006600000000, -0.0000003800000000, 0.0006994600000000 ] - [ 0.0000000000000000, 0.0000007600000000, 0.0006994600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007091600000000 ] - [ -0.0000014400000000, 0.0000008300000000, 0.0013204500000000 ] - [ 0.0000014400000000, 0.0000008300000000, 0.0013204500000000 ] - [ 0.0000000000000000, -0.0000016600000000, 0.0013204500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009890900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0003153100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003141900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003153100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003153100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003424500000000 ] - [ 0.0000000000000000, -0.0001921100000000, 0.0001212800000000 ] - [ 0.0001663700000000, 0.0000960600000000, 0.0001212800000000 ] - [ -0.0001663700000000, 0.0000960600000000, 0.0001212800000000 ] - [ 0.0000000000000000, -0.0000046200000000, -0.0002073300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002098900000000 ] - [ -0.0000040000000000, 0.0000023100000000, -0.0002073300000000 ] - [ 0.0000040000000000, 0.0000023100000000, -0.0002073300000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0002657100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002657100000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0002657100000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0002657100000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0002236300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002235400000000 ] - [ 0.0000002200000000, -0.0000001200000000, -0.0002236300000000 ] - [ -0.0000002200000000, -0.0000001200000000, -0.0002236300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005958600000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0005919800000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0005919800000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0005919800000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0002954400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002953900000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0002954400000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0002954400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001752400000000 ] - [ 0.0000000000000000, 0.0000046600000000, -0.0001766300000000 ] - [ -0.0000040400000000, -0.0000023300000000, -0.0001766300000000 ] - [ 0.0000040400000000, -0.0000023300000000, -0.0001766300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0331328400000000 ] - [ 0.0000000000000000, -0.0047203700000000, 0.0095012200000000 ] - [ 0.0040879600000000, 0.0023601800000000, 0.0095012200000000 ] - [ -0.0040879600000000, 0.0023601800000000, 0.0095012200000000 ] - [ 0.0000000000000000, 0.0000713100000000, -0.0008055200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006669200000000 ] - [ 0.0000617600000000, -0.0000356600000000, -0.0008055200000000 ] - [ -0.0000617600000000, -0.0000356600000000, -0.0008055200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010015300000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0010031500000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0010031500000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0010031500000000 ] - [ 0.0000002300000000, -0.0000001300000000, 0.0009516700000000 ] - [ -0.0000002300000000, -0.0000001300000000, 0.0009516700000000 ] - [ 0.0000000000000000, 0.0000002700000000, 0.0009516700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009519300000000 ] - [ 0.0000004000000000, -0.0000002300000000, 0.0013463500000000 ] - [ -0.0000004000000000, -0.0000002300000000, 0.0013463500000000 ] - [ 0.0000000000000000, 0.0000004600000000, 0.0013463500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013458300000000 ] - [ 0.0000689500000000, -0.0000398100000000, 0.0007998000000000 ] - [ -0.0000689500000000, -0.0000398100000000, 0.0007998000000000 ] - [ 0.0000000000000000, 0.0000796200000000, 0.0007998000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008502900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006677300000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0006671500000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0006671500000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0006671500000000 ] - [ 0.0000000000000000, -0.0001071900000000, -0.0005843000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006068900000000 ] - [ -0.0000928300000000, 0.0000536000000000, -0.0005843000000000 ] - [ 0.0000928300000000, 0.0000536000000000, -0.0005843000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009112000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009118900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009118900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009118900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008714000000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0008721000000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0008721000000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0008721000000000 ] - [ 0.0000000000000000, -0.0072285300000000, -0.0099553300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0038196000000000 ] - [ -0.0062600900000000, 0.0036142600000000, -0.0099553300000000 ] - [ 0.0062600900000000, 0.0036142600000000, -0.0099553300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008197700000000 ] - [ 0.0000000000000000, 0.0000127200000000, -0.0009373800000000 ] - [ -0.0000110200000000, -0.0000063600000000, -0.0009373800000000 ] - [ 0.0000110200000000, -0.0000063600000000, -0.0009373800000000 ] - [ -0.0000013700000000, 0.0000007900000000, 0.0013148200000000 ] - [ 0.0000013700000000, 0.0000007900000000, 0.0013148200000000 ] - [ 0.0000000000000000, -0.0000015900000000, 0.0013148200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013168800000000 ] - [ 0.0000000000000000, 0.0000009400000000, -0.0010438900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010409300000000 ] - [ 0.0000008100000000, -0.0000004700000000, -0.0010438900000000 ] - [ -0.0000008100000000, -0.0000004700000000, -0.0010438900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006488500000000 ] - [ 0.0000000000000000, 0.0000004700000000, -0.0006410000000000 ] - [ -0.0000004000000000, -0.0000002300000000, -0.0006410000000000 ] - [ 0.0000004000000000, -0.0000002300000000, -0.0006410000000000 ] - [ -0.0000003800000000, 0.0000002200000000, 0.0007656500000000 ] - [ 0.0000003800000000, 0.0000002200000000, 0.0007656500000000 ] - [ 0.0000000000000000, -0.0000004400000000, 0.0007656500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007652700000000 ] - [ -0.0059581500000000, 0.0034399400000000, -0.0079812400000000 ] - [ 0.0059581500000000, 0.0034399400000000, -0.0079812400000000 ] - [ 0.0000000000000000, -0.0068798800000000, -0.0079812400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019573200000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0011818200000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0011818200000000 ] - [ 0.0000000000000000, 0.0000001400000000, 0.0011818200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011814100000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0009112600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009120500000000 ] - [ 0.0000002800000000, -0.0000001600000000, -0.0009112600000000 ] - [ -0.0000002800000000, -0.0000001600000000, -0.0009112600000000 ] - [ 0.0000002800000000, -0.0000001600000000, 0.0010100100000000 ] - [ -0.0000002800000000, -0.0000001600000000, 0.0010100100000000 ] - [ 0.0000000000000000, 0.0000003300000000, 0.0010100100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010092300000000 ] - [ -0.0000006700000000, 0.0000003900000000, 0.0009551500000000 ] - [ 0.0000006700000000, 0.0000003900000000, 0.0009551500000000 ] - [ 0.0000000000000000, -0.0000007700000000, 0.0009551500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009454700000000 ] - [ 0.0000012000000000, -0.0000006900000000, 0.0012907900000000 ] - [ -0.0000012000000000, -0.0000006900000000, 0.0012907900000000 ] - [ 0.0000000000000000, 0.0000013800000000, 0.0012907900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016174700000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000009600000000, -0.0000000200000000, -0.0000639700000000 ] - [ -0.0000010400000000, -0.0000000800000000, -0.0000640000000000 ] - [ -0.0000003200000000, 0.0000003300000000, -0.0000639800000000 ] - [ -0.0000003800000000, -0.0000004500000000, -0.0000640000000000 ] - [ -0.0000046200000000, -0.0000001100000000, 0.0004396800000000 ] - [ 0.0000028500000000, -0.0000001100000000, 0.0004396900000000 ] - [ -0.0000003900000000, -0.0000025000000000, 0.0004353000000000 ] - [ -0.0000003800000000, 0.0000023800000000, 0.0004440300000000 ] - [ -0.0000852000000000, -0.0000004400000000, 0.0000437000000000 ] - [ 0.0000841900000000, 0.0000004800000000, 0.0000429400000000 ] - [ 0.0000460200000000, -0.0000215900000000, 0.0002117100000000 ] - [ 0.0000475300000000, 0.0000216100000000, -0.0001245100000000 ] - [ 0.0000015700000000, -0.0000000500000000, -0.0000143100000000 ] - [ -0.0000000900000000, -0.0000000300000000, -0.0000143300000000 ] - [ -0.0000004500000000, -0.0000001700000000, -0.0000143000000000 ] - [ -0.0000004400000000, 0.0000002100000000, -0.0000143000000000 ] - [ 0.0000085000000000, 0.0000000000000000, 0.0000279500000000 ] - [ -0.0000080800000000, -0.0000000400000000, 0.0000279700000000 ] - [ -0.0000001200000000, 0.0000045800000000, 0.0000239900000000 ] - [ -0.0000002200000000, -0.0000045400000000, 0.0000319800000000 ] - [ -0.0000013700000000, 0.0000000900000000, -0.0003388300000000 ] - [ -0.0000007900000000, 0.0000000500000000, -0.0003388600000000 ] - [ -0.0000004200000000, -0.0000005400000000, -0.0003386900000000 ] - [ -0.0000005100000000, 0.0000005300000000, -0.0003389700000000 ] - [ -0.0000006800000000, -0.0000000900000000, -0.0000446300000000 ] - [ 0.0000005700000000, -0.0000000400000000, -0.0000446900000000 ] - [ 0.0000012100000000, 0.0000002800000000, -0.0000446300000000 ] - [ 0.0000012800000000, -0.0000005100000000, -0.0000447500000000 ] - [ -0.0000003400000000, -0.0000000200000000, 0.0000748000000000 ] - [ -0.0000007100000000, -0.0000000300000000, 0.0000748200000000 ] - [ 0.0000000300000000, -0.0000002300000000, 0.0000746700000000 ] - [ 0.0000000300000000, 0.0000001600000000, 0.0000749500000000 ] - [ -0.0002764300000000, 0.0000003300000000, 0.0002277000000000 ] - [ 0.0002572000000000, -0.0000007000000000, 0.0002270000000000 ] - [ 0.0000261900000000, -0.0001742200000000, 0.0001644000000000 ] - [ 0.0000244900000000, 0.0001742500000000, 0.0002901200000000 ] - [ -0.0337467400000000, 0.0000002900000000, -0.0005158100000000 ] - [ 0.0114466700000000, 0.0000009600000000, -0.0005076200000000 ] - [ 0.0003821100000000, -0.0063876000000000, 0.0035763500000000 ] - [ 0.0003819400000000, 0.0063868100000000, -0.0045903300000000 ] - [ 0.0000007700000000, -0.0000001200000000, -0.0011292800000000 ] - [ -0.0000022000000000, -0.0000001000000000, -0.0011293400000000 ] - [ 0.0000005200000000, 0.0000000200000000, -0.0011188600000000 ] - [ 0.0000005200000000, -0.0000002800000000, -0.0011397100000000 ] - [ -0.0000003900000000, 0.0000000800000000, 0.0008270800000000 ] - [ -0.0000003900000000, 0.0000001800000000, 0.0008278800000000 ] - [ -0.0000007200000000, 0.0000001300000000, 0.0008275200000000 ] - [ -0.0000003100000000, 0.0000001400000000, 0.0008274500000000 ] - [ -0.0000005300000000, -0.0000003600000000, 0.0012218300000000 ] - [ -0.0000005500000000, 0.0000006200000000, 0.0012221200000000 ] - [ -0.0000007200000000, 0.0000001600000000, 0.0012219500000000 ] - [ 0.0000003100000000, 0.0000001400000000, 0.0012219600000000 ] - [ 0.0059523300000000, 0.0033271400000000, 0.0087374400000000 ] - [ 0.0057021100000000, -0.0031392300000000, -0.0070905900000000 ] - [ -0.0009399900000000, 0.0000032100000000, 0.0006856600000000 ] - [ 0.0002281800000000, 0.0000261700000000, 0.0006616400000000 ] - [ -0.0000007100000000, -0.0000002400000000, -0.0007935700000000 ] - [ -0.0000008000000000, -0.0000002300000000, -0.0007935700000000 ] - [ 0.0000001600000000, -0.0000007200000000, -0.0007934100000000 ] - [ 0.0000001200000000, 0.0000002700000000, -0.0007937400000000 ] - [ 0.0000034000000000, 0.0000001000000000, -0.0007188200000000 ] - [ -0.0000039600000000, 0.0000001100000000, -0.0007188100000000 ] - [ -0.0000002000000000, 0.0000023000000000, -0.0007184800000000 ] - [ -0.0000002100000000, -0.0000020300000000, -0.0007191400000000 ] - [ 0.0000001100000000, -0.0000003200000000, -0.0010381400000000 ] - [ -0.0000002700000000, -0.0000003400000000, -0.0010381700000000 ] - [ 0.0000000400000000, -0.0000003000000000, -0.0010376900000000 ] - [ 0.0000000200000000, -0.0000003800000000, -0.0010385300000000 ] - [ 0.0000004700000000, -0.0000001400000000, -0.0009978700000000 ] - [ 0.0000009400000000, -0.0000001800000000, -0.0009978600000000 ] - [ 0.0000003700000000, -0.0000000900000000, -0.0009984200000000 ] - [ 0.0000003500000000, -0.0000002400000000, -0.0009973000000000 ] - [ 0.0000072000000000, -0.0000001200000000, -0.0008741700000000 ] - [ 0.0000050600000000, 0.0000001500000000, -0.0008747100000000 ] - [ -0.0000219000000000, -0.0000154500000000, -0.0010323700000000 ] - [ -0.0000213700000000, 0.0000153600000000, -0.0007163300000000 ] - [ 0.0002315500000000, -0.0000260600000000, -0.0009301800000000 ] - [ -0.0009384100000000, -0.0000029900000000, -0.0009542500000000 ] - [ 0.0059636900000000, -0.0033315800000000, -0.0090066000000000 ] - [ 0.0057134500000000, 0.0031439800000000, 0.0068223400000000 ] - [ -0.0000130900000000, -0.0000882700000000, 0.0012526200000000 ] - [ -0.0000124100000000, 0.0000885700000000, 0.0011307300000000 ] - [ -0.0001115600000000, -0.0000000500000000, 0.0011914600000000 ] - [ 0.0001403900000000, 0.0000003200000000, 0.0011917700000000 ] - [ -0.0000005700000000, 0.0000002100000000, -0.0011690500000000 ] - [ -0.0000008700000000, 0.0000002300000000, -0.0011691000000000 ] - [ -0.0000019900000000, -0.0000004200000000, -0.0011689800000000 ] - [ -0.0000020000000000, 0.0000008700000000, -0.0011691100000000 ] - [ -0.0000237300000000, -0.0000002200000000, -0.0007707000000000 ] - [ -0.0002344300000000, -0.0000002100000000, -0.0007689900000000 ] - [ -0.0000046500000000, -0.0000109400000000, -0.0008160400000000 ] - [ -0.0000045100000000, 0.0000112400000000, -0.0007237900000000 ] - [ 0.0000000800000000, 0.0000003900000000, 0.0006408500000000 ] - [ 0.0000001100000000, -0.0000006100000000, 0.0006412100000000 ] - [ -0.0000008500000000, -0.0000001200000000, 0.0006410000000000 ] - [ -0.0000007800000000, -0.0000001000000000, 0.0006410000000000 ] - [ 0.0000042600000000, 0.0000301600000000, 0.0010290600000000 ] - [ 0.0000044300000000, -0.0000306700000000, 0.0009572600000000 ] - [ -0.0001437200000000, -0.0000001000000000, 0.0009921200000000 ] - [ -0.0000483000000000, 0.0000000200000000, 0.0009938700000000 ] - [ -0.0000007300000000, 0.0000000200000000, 0.0010572400000000 ] - [ -0.0000007400000000, 0.0000002900000000, 0.0010580600000000 ] - [ -0.0000002700000000, 0.0000001300000000, 0.0010576400000000 ] - [ -0.0000004800000000, 0.0000001200000000, 0.0010576700000000 ] - [ -0.0000010700000000, 0.0000003800000000, -0.0010362000000000 ] - [ 0.0000001100000000, 0.0000003600000000, -0.0010361200000000 ] - [ -0.0000011200000000, -0.0000003400000000, -0.0010361800000000 ] - [ -0.0000011300000000, 0.0000010800000000, -0.0010360900000000 ] - [ -0.0000005300000000, 0.0000018700000000, 0.0008873700000000 ] - [ -0.0000005500000000, -0.0000015700000000, 0.0008839800000000 ] - [ 0.0000027500000000, 0.0000001200000000, 0.0008856700000000 ] - [ -0.0000035200000000, 0.0000001100000000, 0.0008856100000000 ] - [ 0.0000002800000000, -0.0000002000000000, 0.0008289500000000 ] - [ 0.0000002900000000, -0.0000000300000000, 0.0008287700000000 ] - [ 0.0000008400000000, -0.0000001200000000, 0.0008288800000000 ] - [ 0.0000004300000000, -0.0000001200000000, 0.0008288800000000 ] - [ 0.0000000800000000, 0.0000008400000000, 0.0013109400000000 ] - [ 0.0000001100000000, -0.0000011200000000, 0.0013017400000000 ] - [ -0.0000007000000000, -0.0000001100000000, 0.0013063600000000 ] - [ -0.0000016000000000, -0.0000001000000000, 0.0013063600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0001958700000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001893700000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0001893700000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0001893700000000 ] - [ 0.0000000000000000, 0.0000002700000000, 0.0006942300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006898500000000 ] - [ 0.0000002300000000, -0.0000001300000000, 0.0006942300000000 ] - [ -0.0000002300000000, -0.0000001300000000, 0.0006942300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001451000000000 ] - [ 0.0000000000000000, -0.0001932500000000, 0.0003639100000000 ] - [ 0.0001673600000000, 0.0000966200000000, 0.0003639100000000 ] - [ -0.0001673600000000, 0.0000966200000000, 0.0003639100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002412700000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0002391700000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0002391700000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0002391700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002802400000000 ] - [ 0.0000000000000000, 0.0000046800000000, 0.0002810400000000 ] - [ -0.0000040500000000, -0.0000023400000000, 0.0002810400000000 ] - [ 0.0000040500000000, -0.0000023400000000, 0.0002810400000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0000869000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000869800000000 ] - [ 0.0000001100000000, -0.0000000700000000, -0.0000869000000000 ] - [ -0.0000001100000000, -0.0000000700000000, -0.0000869000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002070400000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0002068500000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0002068500000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0002068500000000 ] - [ 0.0000000000000000, -0.0000003200000000, 0.0003280800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003281100000000 ] - [ -0.0000002800000000, 0.0000001600000000, 0.0003280800000000 ] - [ 0.0000002800000000, 0.0000001600000000, 0.0003280800000000 ] - [ 0.0000000000000000, 0.0002738000000000, 0.0005246400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003843400000000 ] - [ 0.0002371200000000, -0.0001369000000000, 0.0005246400000000 ] - [ -0.0002371200000000, -0.0001369000000000, 0.0005246400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0333710500000000 ] - [ 0.0000000000000000, -0.0047154800000000, -0.0097910900000000 ] - [ 0.0040837200000000, 0.0023577400000000, -0.0097910900000000 ] - [ -0.0040837200000000, 0.0023577400000000, -0.0097910900000000 ] - [ 0.0000000000000000, -0.0000007400000000, -0.0012555300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012458900000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0012555300000000 ] - [ 0.0000006400000000, 0.0000003700000000, -0.0012555300000000 ] - [ -0.0000004000000000, -0.0000002300000000, 0.0006995600000000 ] - [ 0.0000004000000000, -0.0000002300000000, 0.0006995600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007001000000000 ] - [ 0.0000000000000000, 0.0000004600000000, 0.0006995600000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0010944900000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0010944900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010948900000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0010944900000000 ] - [ 0.0062377200000000, 0.0036013500000000, 0.0097590600000000 ] - [ -0.0062377200000000, 0.0036013500000000, 0.0097590600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0036498200000000 ] - [ 0.0000000000000000, -0.0072027000000000, 0.0097590600000000 ] - [ 0.0000000000000000, 0.0000003300000000, -0.0009181900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009184900000000 ] - [ 0.0000002900000000, -0.0000001600000000, -0.0009181900000000 ] - [ -0.0000002900000000, -0.0000001600000000, -0.0009181900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008448000000000 ] - [ 0.0000000000000000, 0.0000018100000000, -0.0008427000000000 ] - [ -0.0000015600000000, -0.0000009000000000, -0.0008427000000000 ] - [ 0.0000015600000000, -0.0000009000000000, -0.0008427000000000 ] - [ 0.0000000000000000, 0.0000004900000000, -0.0011623800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011618900000000 ] - [ 0.0000004300000000, -0.0000002500000000, -0.0011623800000000 ] - [ -0.0000004300000000, -0.0000002500000000, -0.0011623800000000 ] - [ 0.0000000000000000, -0.0000004200000000, -0.0011219100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011215500000000 ] - [ -0.0000003600000000, 0.0000002100000000, -0.0011219100000000 ] - [ 0.0000003600000000, 0.0000002100000000, -0.0011219100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008777400000000 ] - [ 0.0000000000000000, 0.0000570500000000, -0.0010447300000000 ] - [ -0.0000494100000000, -0.0000285300000000, -0.0010447300000000 ] - [ 0.0000494100000000, -0.0000285300000000, -0.0010447300000000 ] - [ 0.0000000000000000, -0.0069843900000000, 0.0080324800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020256300000000 ] - [ -0.0060486600000000, 0.0034921900000000, 0.0080324800000000 ] - [ 0.0060486600000000, 0.0034921900000000, 0.0080324800000000 ] - [ 0.0000932300000000, 0.0000538300000000, 0.0010550100000000 ] - [ -0.0000932300000000, 0.0000538300000000, 0.0010550100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010779400000000 ] - [ 0.0000000000000000, -0.0001076600000000, 0.0010550100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012926800000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0012941800000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0012941800000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0012941800000000 ] - [ 0.0000000000000000, 0.0000014900000000, -0.0007528800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010816100000000 ] - [ 0.0000012900000000, -0.0000007500000000, -0.0007528800000000 ] - [ -0.0000012900000000, -0.0000007500000000, -0.0007528800000000 ] - [ -0.0000002000000000, -0.0000001200000000, 0.0005129900000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0005129900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005127700000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0005129900000000 ] - [ -0.0000133500000000, -0.0000077100000000, 0.0010107500000000 ] - [ 0.0000133500000000, -0.0000077100000000, 0.0010107500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006698300000000 ] - [ 0.0000000000000000, 0.0000154100000000, 0.0010107500000000 ] - [ -0.0000002500000000, -0.0000001400000000, 0.0009299400000000 ] - [ 0.0000002500000000, -0.0000001400000000, 0.0009299400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009307800000000 ] - [ 0.0000000000000000, 0.0000002900000000, 0.0009299400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011596200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011590600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011590600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011590600000000 ] - [ -0.0000007800000000, -0.0000004500000000, 0.0007590200000000 ] - [ 0.0000007800000000, -0.0000004500000000, 0.0007590200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007560800000000 ] - [ 0.0000000000000000, 0.0000009000000000, 0.0007590200000000 ] - [ 0.0000004400000000, 0.0000002600000000, 0.0007009100000000 ] - [ -0.0000004400000000, 0.0000002600000000, 0.0007009100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007015800000000 ] - [ 0.0000000000000000, -0.0000005100000000, 0.0007009100000000 ] - [ -0.0000015900000000, -0.0000009200000000, 0.0011787500000000 ] - [ 0.0000015900000000, -0.0000009200000000, 0.0011787500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011789500000000 ] - [ 0.0000000000000000, 0.0000018300000000, 0.0011787500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0003226700000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0003163300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0003163300000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0003163300000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0001857500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001901500000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0001857500000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0001857500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000575000000000 ] - [ 0.0000000000000000, 0.0001956500000000, -0.0002764800000000 ] - [ -0.0001694400000000, -0.0000978300000000, -0.0002764800000000 ] - [ 0.0001694400000000, -0.0000978300000000, -0.0002764800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002693200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002680300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002680300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002680300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002242500000000 ] - [ 0.0000000000000000, -0.0000046800000000, -0.0002251900000000 ] - [ 0.0000040600000000, 0.0000023400000000, -0.0002251900000000 ] - [ -0.0000040600000000, 0.0000023400000000, -0.0002251900000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0005925600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005925000000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0005925600000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0005925600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002977400000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0002976700000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0002976700000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0002976700000000 ] - [ 0.0000000000000000, 0.0000003100000000, -0.0001778000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001778500000000 ] - [ 0.0000002700000000, -0.0000001600000000, -0.0001778000000000 ] - [ -0.0000002700000000, -0.0000001600000000, -0.0001778000000000 ] - [ 0.0000000000000000, -0.0002718100000000, -0.0000707900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000673100000000 ] - [ -0.0002353900000000, 0.0001359000000000, -0.0000707900000000 ] - [ 0.0002353900000000, 0.0001359000000000, -0.0000707900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0323724300000000 ] - [ 0.0000000000000000, 0.0047153900000000, 0.0087746900000000 ] - [ -0.0040836400000000, -0.0023576900000000, 0.0087746900000000 ] - [ 0.0040836400000000, -0.0023576900000000, 0.0087746900000000 ] - [ 0.0000000000000000, 0.0000007400000000, -0.0009999000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010095600000000 ] - [ 0.0000006400000000, -0.0000003700000000, -0.0009999000000000 ] - [ -0.0000006400000000, -0.0000003700000000, -0.0009999000000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0009515300000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0009515300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009510200000000 ] - [ 0.0000000000000000, -0.0000004700000000, 0.0009515300000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0013458900000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0013458900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013454800000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0013458900000000 ] - [ -0.0060387300000000, -0.0034864600000000, -0.0083016900000000 ] - [ 0.0060387300000000, -0.0034864600000000, -0.0083016900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022857500000000 ] - [ 0.0000000000000000, 0.0069729200000000, -0.0083016900000000 ] - [ 0.0000000000000000, -0.0000003200000000, -0.0006663800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006660900000000 ] - [ -0.0000002800000000, 0.0000001600000000, -0.0006663800000000 ] - [ 0.0000002800000000, 0.0000001600000000, -0.0006663800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005898300000000 ] - [ 0.0000000000000000, -0.0000018200000000, -0.0005920900000000 ] - [ 0.0000015700000000, 0.0000009100000000, -0.0005920900000000 ] - [ -0.0000015700000000, 0.0000009100000000, -0.0005920900000000 ] - [ 0.0000000000000000, -0.0000004900000000, -0.0009109600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009114700000000 ] - [ -0.0000004200000000, 0.0000002400000000, -0.0009109600000000 ] - [ 0.0000004200000000, 0.0000002400000000, -0.0009109600000000 ] - [ 0.0000000000000000, 0.0000004300000000, -0.0008707400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008711100000000 ] - [ 0.0000003700000000, -0.0000002200000000, -0.0008707400000000 ] - [ -0.0000003700000000, -0.0000002200000000, -0.0008707400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008671000000000 ] - [ 0.0000000000000000, -0.0000562000000000, -0.0007010000000000 ] - [ 0.0000486700000000, 0.0000281000000000, -0.0007010000000000 ] - [ -0.0000486700000000, 0.0000281000000000, -0.0007010000000000 ] - [ 0.0000000000000000, 0.0072140700000000, -0.0100263700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0039263900000000 ] - [ 0.0062475700000000, -0.0036070400000000, -0.0100263700000000 ] - [ -0.0062475700000000, -0.0036070400000000, -0.0100263700000000 ] - [ -0.0000937800000000, -0.0000541400000000, 0.0013243600000000 ] - [ 0.0000937800000000, -0.0000541400000000, 0.0013243600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013001500000000 ] - [ 0.0000000000000000, 0.0001082800000000, 0.0013243600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010419700000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0010405800000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0010405800000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0010405800000000 ] - [ 0.0000000000000000, -0.0000017800000000, -0.0007842200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004508600000000 ] - [ -0.0000015400000000, 0.0000008900000000, -0.0007842200000000 ] - [ 0.0000015400000000, 0.0000008900000000, -0.0007842200000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0007659000000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0007659000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007661300000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0007659000000000 ] - [ 0.0000130000000000, 0.0000075100000000, 0.0009719900000000 ] - [ -0.0000130000000000, 0.0000075100000000, 0.0009719900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013081400000000 ] - [ 0.0000000000000000, -0.0000150100000000, 0.0009719900000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0011819400000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0011819400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011811000000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0011819400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009095100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009099600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009099600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009099600000000 ] - [ 0.0000007900000000, 0.0000004500000000, 0.0010086400000000 ] - [ -0.0000007900000000, 0.0000004500000000, 0.0010086400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010116200000000 ] - [ 0.0000000000000000, -0.0000009100000000, 0.0010086400000000 ] - [ -0.0000004300000000, -0.0000002500000000, 0.0009528700000000 ] - [ 0.0000004300000000, -0.0000002500000000, 0.0009528700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009522000000000 ] - [ 0.0000000000000000, 0.0000005000000000, 0.0009528700000000 ] - [ 0.0000015800000000, 0.0000009100000000, 0.0014303500000000 ] - [ -0.0000015800000000, 0.0000009100000000, 0.0014303500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014302500000000 ] - [ 0.0000000000000000, -0.0000018200000000, 0.0014303500000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000033900000000, -0.0000000600000000, -0.0000638000000000 ] - [ 0.0000031400000000, -0.0000000800000000, -0.0000638100000000 ] - [ -0.0000001700000000, -0.0000018900000000, -0.0000631300000000 ] - [ -0.0000002200000000, 0.0000017800000000, -0.0000644600000000 ] - [ 0.0000000800000000, -0.0000001000000000, 0.0004398900000000 ] - [ -0.0000000700000000, -0.0000001100000000, 0.0004399100000000 ] - [ 0.0000007800000000, 0.0000004300000000, 0.0004398900000000 ] - [ 0.0000007700000000, -0.0000005500000000, 0.0004398700000000 ] - [ -0.0000237000000000, 0.0000002700000000, 0.0000426300000000 ] - [ -0.0002360600000000, -0.0000000400000000, 0.0000436000000000 ] - [ -0.0000043200000000, -0.0000108900000000, 0.0000441400000000 ] - [ -0.0000052800000000, 0.0000109500000000, 0.0000419700000000 ] - [ 0.0001410000000000, 0.0000000100000000, -0.0000140600000000 ] - [ -0.0001109300000000, -0.0000000900000000, -0.0000141100000000 ] - [ -0.0000122800000000, 0.0000887200000000, -0.0001076400000000 ] - [ -0.0000125300000000, -0.0000884400000000, 0.0000794000000000 ] - [ 0.0002267100000000, 0.0000131800000000, 0.0000196700000000 ] - [ -0.0009420200000000, 0.0000061100000000, 0.0000228200000000 ] - [ 0.0057092100000000, -0.0031418200000000, -0.0059849700000000 ] - [ 0.0059701600000000, 0.0033407600000000, 0.0063171600000000 ] - [ -0.0000000800000000, 0.0000000800000000, -0.0003386200000000 ] - [ 0.0000001800000000, 0.0000000500000000, -0.0003386300000000 ] - [ -0.0000002600000000, -0.0000002900000000, -0.0003386200000000 ] - [ -0.0000003400000000, 0.0000002900000000, -0.0003386100000000 ] - [ 0.0000002800000000, -0.0000001000000000, -0.0000444500000000 ] - [ 0.0000003100000000, -0.0000000200000000, -0.0000444800000000 ] - [ -0.0000001200000000, 0.0000000900000000, -0.0000444000000000 ] - [ 0.0000000000000000, -0.0000003100000000, -0.0000445500000000 ] - [ 0.0000003000000000, -0.0000000100000000, 0.0000750100000000 ] - [ -0.0000003000000000, -0.0000000300000000, 0.0000750100000000 ] - [ -0.0000002300000000, 0.0000000100000000, 0.0000750200000000 ] - [ -0.0000002400000000, -0.0000000900000000, 0.0000750100000000 ] - [ -0.0000001700000000, -0.0000001200000000, 0.0002275700000000 ] - [ 0.0000001700000000, -0.0000001500000000, 0.0002275900000000 ] - [ -0.0000003000000000, -0.0000003500000000, 0.0002275400000000 ] - [ -0.0000002900000000, 0.0000001900000000, 0.0002276100000000 ] - [ 0.0000006600000000, 0.0000000600000000, -0.0005068700000000 ] - [ -0.0000015800000000, 0.0000000500000000, -0.0005069400000000 ] - [ 0.0000008400000000, 0.0000000200000000, -0.0005077700000000 ] - [ 0.0000008100000000, 0.0000002100000000, -0.0005060100000000 ] - [ -0.0273255000000000, -0.0001856200000000, -0.0013956800000000 ] - [ 0.0106271000000000, -0.0000058100000000, -0.0011329200000000 ] - [ 0.0019848600000000, -0.0049801000000000, -0.0010149400000000 ] - [ 0.0019950000000000, 0.0049926100000000, -0.0012429900000000 ] - [ 0.0000001500000000, -0.0000000900000000, 0.0008273900000000 ] - [ 0.0000001500000000, 0.0000003500000000, 0.0008271000000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0008273000000000 ] - [ -0.0000007900000000, 0.0000001400000000, 0.0008272100000000 ] - [ -0.0000002200000000, -0.0000003200000000, 0.0012207400000000 ] - [ -0.0000005600000000, 0.0000004100000000, 0.0012229400000000 ] - [ -0.0000008700000000, 0.0000003500000000, 0.0012218200000000 ] - [ 0.0000004600000000, 0.0000001400000000, 0.0012216800000000 ] - [ 0.0000004700000000, -0.0000008800000000, 0.0006844200000000 ] - [ 0.0000004300000000, 0.0000011600000000, 0.0006847900000000 ] - [ -0.0000013100000000, 0.0000001400000000, 0.0006846100000000 ] - [ -0.0000029000000000, 0.0000001500000000, 0.0006845900000000 ] - [ 0.0000000800000000, -0.0000002400000000, -0.0007936800000000 ] - [ 0.0000012500000000, -0.0000002300000000, -0.0007937200000000 ] - [ 0.0000000800000000, -0.0000009200000000, -0.0007978800000000 ] - [ 0.0000000300000000, 0.0000004700000000, -0.0007895200000000 ] - [ -0.0000008200000000, 0.0000001100000000, -0.0007189500000000 ] - [ -0.0000008000000000, 0.0000001100000000, -0.0007189600000000 ] - [ -0.0000004900000000, -0.0000000600000000, -0.0007189600000000 ] - [ -0.0000005000000000, 0.0000003200000000, -0.0007189500000000 ] - [ 0.0000002400000000, -0.0000003200000000, -0.0010383000000000 ] - [ 0.0000003300000000, -0.0000003400000000, -0.0010383300000000 ] - [ 0.0000000200000000, -0.0000005200000000, -0.0010382600000000 ] - [ -0.0000000200000000, -0.0000001600000000, -0.0010382800000000 ] - [ 0.0000319800000000, -0.0000002000000000, -0.0009979600000000 ] - [ 0.0000275300000000, -0.0000004500000000, -0.0009984100000000 ] - [ -0.0000473400000000, -0.0000436700000000, -0.0008362200000000 ] - [ -0.0000475600000000, 0.0000429000000000, -0.0011598800000000 ] - [ -0.0000005800000000, -0.0000000200000000, -0.0008745000000000 ] - [ -0.0000002900000000, -0.0000000400000000, -0.0008745500000000 ] - [ -0.0000003700000000, -0.0000001300000000, -0.0008746000000000 ] - [ -0.0000003900000000, 0.0000001000000000, -0.0008744900000000 ] - [ 0.0000004500000000, 0.0000000500000000, -0.0009536400000000 ] - [ 0.0000014200000000, 0.0000000600000000, -0.0009536600000000 ] - [ 0.0000001900000000, -0.0000006300000000, -0.0009533500000000 ] - [ 0.0000001800000000, 0.0000008000000000, -0.0009539800000000 ] - [ 0.0006035800000000, -0.0003505800000000, 0.0005904800000000 ] - [ 0.0005978600000000, 0.0003453900000000, 0.0017792100000000 ] - [ -0.0000019700000000, -0.0000001200000000, 0.0011920000000000 ] - [ -0.0000158100000000, -0.0000000700000000, 0.0011922800000000 ] - [ -0.0000004100000000, 0.0000002100000000, -0.0011692000000000 ] - [ -0.0000006800000000, 0.0000002300000000, -0.0011692300000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0011691400000000 ] - [ -0.0000001200000000, 0.0000003800000000, -0.0011692200000000 ] - [ 0.0000318400000000, 0.0000001100000000, -0.0007695800000000 ] - [ 0.0000276200000000, 0.0000004500000000, -0.0007696000000000 ] - [ -0.0000475800000000, -0.0000438400000000, -0.0008129100000000 ] - [ -0.0000471200000000, 0.0000427500000000, -0.0007270300000000 ] - [ 0.0000001000000000, 0.0000001200000000, 0.0006407700000000 ] - [ 0.0000001400000000, -0.0000003500000000, 0.0006406800000000 ] - [ 0.0000005100000000, -0.0000001100000000, 0.0006407000000000 ] - [ 0.0000001500000000, -0.0000001000000000, 0.0006407000000000 ] - [ -0.0000001500000000, 0.0000000700000000, 0.0009926000000000 ] - [ -0.0000001300000000, -0.0000003200000000, 0.0009924800000000 ] - [ 0.0000001800000000, -0.0000001200000000, 0.0009925500000000 ] - [ 0.0000002800000000, -0.0000001100000000, 0.0009925200000000 ] - [ 0.0000053700000000, 0.0000361800000000, 0.0010701700000000 ] - [ 0.0000053500000000, -0.0000359300000000, 0.0010444900000000 ] - [ 0.0000677900000000, 0.0000001600000000, 0.0010574700000000 ] - [ -0.0000877700000000, 0.0000001400000000, 0.0010574000000000 ] - [ -0.0000005800000000, 0.0000003600000000, -0.0010362800000000 ] - [ -0.0000004600000000, 0.0000003500000000, -0.0010362100000000 ] - [ -0.0000003100000000, 0.0000002300000000, -0.0010361400000000 ] - [ -0.0000003200000000, 0.0000005000000000, -0.0010363000000000 ] - [ 0.0018198600000000, -0.0022210300000000, 0.0044090500000000 ] - [ 0.0018245900000000, 0.0021989200000000, -0.0026114100000000 ] - [ -0.0020054800000000, -0.0000057000000000, 0.0008797700000000 ] - [ -0.0007197600000000, -0.0000048200000000, 0.0008839200000000 ] - [ 0.0000000800000000, 0.0000001500000000, 0.0008285700000000 ] - [ 0.0000001000000000, -0.0000003800000000, 0.0008286600000000 ] - [ 0.0000005500000000, -0.0000001200000000, 0.0008286300000000 ] - [ 0.0000002500000000, -0.0000000500000000, 0.0008283900000000 ] - [ 0.0000005200000000, -0.0000002900000000, 0.0013060400000000 ] - [ 0.0000005500000000, 0.0000000100000000, 0.0013061300000000 ] - [ 0.0000002900000000, -0.0000001200000000, 0.0013061000000000 ] - [ -0.0000002400000000, -0.0000001100000000, 0.0013060900000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000021700000000, -0.0001882300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001910400000000 ] - [ -0.0000018800000000, 0.0000010800000000, -0.0001882300000000 ] - [ 0.0000018800000000, 0.0000010800000000, -0.0001882300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003142900000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003146600000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0003146600000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0003146600000000 ] - [ 0.0000000000000000, -0.0000527100000000, 0.0000576000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002706200000000 ] - [ -0.0000456500000000, 0.0000263600000000, 0.0000576000000000 ] - [ 0.0000456500000000, 0.0000263600000000, 0.0000576000000000 ] - [ 0.0000000000000000, -0.0000708600000000, -0.0001485400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001251100000000 ] - [ -0.0000613700000000, 0.0000354300000000, -0.0001485400000000 ] - [ 0.0000613700000000, 0.0000354300000000, -0.0001485400000000 ] - [ 0.0000000000000000, -0.0092955200000000, 0.0091087700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029980800000000 ] - [ -0.0080501500000000, 0.0046477600000000, 0.0091087700000000 ] - [ 0.0080501500000000, 0.0046477600000000, 0.0091087700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004654800000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0004653700000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0004653700000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0004653700000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0001701700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001695700000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0001701700000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0001701700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000500700000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0000504900000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0000504900000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0000504900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001011900000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0001017900000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0001017900000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0001017900000000 ] - [ 0.0000000000000000, 0.0000116600000000, -0.0006356900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006265000000000 ] - [ 0.0000101000000000, -0.0000058300000000, -0.0006356900000000 ] - [ -0.0000101000000000, -0.0000058300000000, -0.0006356900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0383036400000000 ] - [ 0.0000000000000000, -0.0001280800000000, -0.0028843600000000 ] - [ 0.0001109200000000, 0.0000640400000000, -0.0028843600000000 ] - [ -0.0001109200000000, 0.0000640400000000, -0.0028843600000000 ] - [ 0.0000001800000000, -0.0000001100000000, 0.0008888100000000 ] - [ -0.0000001800000000, -0.0000001100000000, 0.0008888100000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0008888100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008885400000000 ] - [ -0.0000009100000000, 0.0000005200000000, 0.0012832900000000 ] - [ 0.0000009100000000, 0.0000005200000000, 0.0012832900000000 ] - [ 0.0000000000000000, -0.0000010500000000, 0.0012832900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012832100000000 ] - [ -0.0000001800000000, 0.0000001000000000, 0.0007412900000000 ] - [ 0.0000001800000000, 0.0000001000000000, 0.0007412900000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0007412900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007688700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007320400000000 ] - [ 0.0000000000000000, -0.0000003700000000, -0.0007282800000000 ] - [ 0.0000003200000000, 0.0000001800000000, -0.0007282800000000 ] - [ -0.0000003200000000, 0.0000001800000000, -0.0007282800000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0006546200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006547500000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0006546200000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0006546200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009746200000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0009733700000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0009733700000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0009733700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010208000000000 ] - [ 0.0000000000000000, 0.0000497100000000, -0.0008918400000000 ] - [ -0.0000430500000000, -0.0000248600000000, -0.0008918400000000 ] - [ 0.0000430500000000, -0.0000248600000000, -0.0008918400000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0008102100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008103200000000 ] - [ 0.0000001500000000, -0.0000000900000000, -0.0008102100000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0008102100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008919500000000 ] - [ 0.0000000000000000, 0.0000048500000000, -0.0008886100000000 ] - [ -0.0000042000000000, -0.0000024200000000, -0.0008886100000000 ] - [ 0.0000042000000000, -0.0000024200000000, -0.0008886100000000 ] - [ -0.0005845800000000, 0.0003375100000000, 0.0018304500000000 ] - [ 0.0005845800000000, 0.0003375100000000, 0.0018304500000000 ] - [ 0.0000000000000000, -0.0006750100000000, 0.0018304500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010950000000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0011047400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011052500000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0011047400000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0011047400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007903100000000 ] - [ 0.0000000000000000, -0.0001840900000000, -0.0006638500000000 ] - [ 0.0001594200000000, 0.0000920400000000, -0.0006638500000000 ] - [ -0.0001594200000000, 0.0000920400000000, -0.0006638500000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0007028000000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0007028000000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0007028000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007026300000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0010535100000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0010535100000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0010535100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010532600000000 ] - [ 0.0000129300000000, -0.0000074700000000, 0.0010997000000000 ] - [ -0.0000129300000000, -0.0000074700000000, 0.0010997000000000 ] - [ 0.0000000000000000, 0.0000149300000000, 0.0010997000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011752200000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0009724900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009728100000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0009724900000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0009724900000000 ] - [ 0.0035356400000000, -0.0020413000000000, 0.0046600600000000 ] - [ -0.0035356400000000, -0.0020413000000000, 0.0046600600000000 ] - [ 0.0000000000000000, 0.0040826000000000, 0.0046600600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000917500000000 ] - [ 0.0000000400000000, -0.0000000300000000, 0.0008900100000000 ] - [ -0.0000000400000000, -0.0000000300000000, 0.0008900100000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0008900100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008897500000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0013678000000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0013678000000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0013678000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013675000000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000021500000000, 0.0000623200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000651100000000 ] - [ 0.0000018600000000, -0.0000010800000000, 0.0000623200000000 ] - [ -0.0000018600000000, -0.0000010800000000, 0.0000623200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005669500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005664700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005664700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005664700000000 ] - [ 0.0000000000000000, 0.0000541700000000, 0.0000277800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003644000000000 ] - [ 0.0000469100000000, -0.0000270900000000, 0.0000277800000000 ] - [ -0.0000469100000000, -0.0000270900000000, 0.0000277800000000 ] - [ 0.0000000000000000, 0.0000702700000000, 0.0001211200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000976400000000 ] - [ 0.0000608500000000, -0.0000351300000000, 0.0001211200000000 ] - [ -0.0000608500000000, -0.0000351300000000, 0.0001211200000000 ] - [ 0.0000000000000000, 0.0090154100000000, -0.0089584700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029344300000000 ] - [ 0.0078075800000000, -0.0045077100000000, -0.0089584700000000 ] - [ -0.0078075800000000, -0.0045077100000000, -0.0089584700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002124100000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0002126400000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0002126400000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0002126400000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0000811800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000805700000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0000811800000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0000811800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002018500000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0002020100000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0002020100000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0002020100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003537700000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0003532900000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0003532900000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0003532900000000 ] - [ 0.0000000000000000, -0.0000119600000000, -0.0003790300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003884700000000 ] - [ -0.0000103600000000, 0.0000059800000000, -0.0003790300000000 ] - [ 0.0000103600000000, 0.0000059800000000, -0.0003790300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0356034600000000 ] - [ 0.0000000000000000, 0.0001349300000000, 0.0006371800000000 ] - [ -0.0001168500000000, -0.0000674600000000, 0.0006371800000000 ] - [ 0.0001168500000000, -0.0000674600000000, 0.0006371800000000 ] - [ -0.0000001800000000, 0.0000001100000000, 0.0007632900000000 ] - [ 0.0000001800000000, 0.0000001100000000, 0.0007632900000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0007632900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007635700000000 ] - [ 0.0000012200000000, -0.0000007000000000, 0.0011580400000000 ] - [ -0.0000012200000000, -0.0000007000000000, 0.0011580400000000 ] - [ 0.0000000000000000, 0.0000014100000000, 0.0011580400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011578600000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0006259100000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0006259100000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0006259100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005977400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008539000000000 ] - [ 0.0000000000000000, 0.0000003700000000, -0.0008576700000000 ] - [ -0.0000003200000000, -0.0000001800000000, -0.0008576700000000 ] - [ 0.0000003200000000, -0.0000001800000000, -0.0008576700000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0007815900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007814700000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0007815900000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0007815900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011005600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011018600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011018600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011018600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009740800000000 ] - [ 0.0000000000000000, -0.0000496300000000, -0.0011024100000000 ] - [ 0.0000429800000000, 0.0000248200000000, -0.0011024100000000 ] - [ -0.0000429800000000, 0.0000248200000000, -0.0011024100000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0009373100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009372100000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0009373100000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0009373100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010130100000000 ] - [ 0.0000000000000000, -0.0000049700000000, -0.0010163600000000 ] - [ 0.0000043100000000, 0.0000024900000000, -0.0010163600000000 ] - [ -0.0000043100000000, 0.0000024900000000, -0.0010163600000000 ] - [ 0.0006040200000000, -0.0003487300000000, 0.0005287100000000 ] - [ -0.0006040200000000, -0.0003487300000000, 0.0005287100000000 ] - [ 0.0000000000000000, 0.0006974700000000, 0.0005287100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012889300000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0012317200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012311600000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0012317200000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0012317200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007445700000000 ] - [ 0.0000000000000000, 0.0001890000000000, -0.0008749000000000 ] - [ -0.0001636800000000, -0.0000945000000000, -0.0008749000000000 ] - [ 0.0001636800000000, -0.0000945000000000, -0.0008749000000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0005766000000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0005766000000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0005766000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005767600000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0009289300000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0009289300000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0009289300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009292000000000 ] - [ -0.0000128900000000, 0.0000074400000000, 0.0010127200000000 ] - [ 0.0000128900000000, 0.0000074400000000, 0.0010127200000000 ] - [ 0.0000000000000000, -0.0000148800000000, 0.0010127200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009377800000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0010979600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010976300000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0010979600000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0010979600000000 ] - [ -0.0034838900000000, 0.0020114300000000, -0.0028278400000000 ] - [ 0.0034838900000000, 0.0020114300000000, -0.0028278400000000 ] - [ 0.0000000000000000, -0.0040228500000000, -0.0028278400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018598300000000 ] - [ -0.0000000400000000, 0.0000000300000000, 0.0007646100000000 ] - [ 0.0000000400000000, 0.0000000300000000, 0.0007646100000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0007646100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007641600000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0012419600000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0012419600000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0012419600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012422500000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000119200000000, -0.0000895500000000, 0.0000294000000000 ] - [ -0.0000121200000000, 0.0000892100000000, -0.0001578500000000 ] - [ -0.0001115300000000, -0.0000000100000000, -0.0000642700000000 ] - [ 0.0001427900000000, -0.0000001500000000, -0.0000643500000000 ] - [ 0.0000000300000000, -0.0000000700000000, 0.0004396100000000 ] - [ 0.0000000900000000, -0.0000001400000000, 0.0004392600000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0004394200000000 ] - [ 0.0000005900000000, -0.0000000500000000, 0.0004394000000000 ] - [ -0.0000000400000000, -0.0000002200000000, 0.0000430600000000 ] - [ -0.0000001100000000, 0.0000002200000000, 0.0000432300000000 ] - [ 0.0000001600000000, 0.0000000600000000, 0.0000431800000000 ] - [ 0.0000003100000000, 0.0000000200000000, 0.0000431800000000 ] - [ -0.0000001300000000, 0.0000017800000000, -0.0000152800000000 ] - [ -0.0000001300000000, -0.0000018700000000, -0.0000138600000000 ] - [ 0.0000031800000000, 0.0000000400000000, -0.0000145400000000 ] - [ -0.0000033200000000, 0.0000000200000000, -0.0000145400000000 ] - [ 0.0000001000000000, -0.0000002000000000, 0.0000276700000000 ] - [ 0.0000000700000000, 0.0000001700000000, 0.0000277500000000 ] - [ 0.0000005400000000, 0.0000000200000000, 0.0000277300000000 ] - [ 0.0000003900000000, 0.0000000200000000, 0.0000277500000000 ] - [ 0.0000036000000000, -0.0000307600000000, -0.0003514800000000 ] - [ 0.0000051900000000, 0.0000297700000000, -0.0003259700000000 ] - [ -0.0000480100000000, 0.0000000500000000, -0.0003394900000000 ] - [ -0.0001450100000000, 0.0000027900000000, -0.0003387200000000 ] - [ 0.0056116500000000, 0.0030934000000000, 0.0058763500000000 ] - [ 0.0058745800000000, -0.0032921400000000, -0.0062410400000000 ] - [ -0.0009393600000000, -0.0000065400000000, -0.0000395700000000 ] - [ 0.0002141500000000, -0.0000151400000000, -0.0000356600000000 ] - [ 0.0000009600000000, 0.0000003800000000, 0.0000752700000000 ] - [ 0.0000009000000000, -0.0000003800000000, 0.0000737900000000 ] - [ 0.0000015900000000, -0.0000000300000000, 0.0000745300000000 ] - [ -0.0000016600000000, -0.0000000700000000, 0.0000745600000000 ] - [ 0.0000002300000000, -0.0000005300000000, 0.0002269700000000 ] - [ 0.0000002700000000, 0.0000002600000000, 0.0002272600000000 ] - [ -0.0000004600000000, -0.0000001000000000, 0.0002271100000000 ] - [ -0.0000007800000000, -0.0000000700000000, 0.0002270900000000 ] - [ 0.0000001800000000, 0.0000000400000000, -0.0005074100000000 ] - [ 0.0000001100000000, 0.0000001100000000, -0.0005073100000000 ] - [ 0.0000000500000000, 0.0000001000000000, -0.0005073700000000 ] - [ 0.0000002200000000, 0.0000000900000000, -0.0005073400000000 ] - [ 0.0000008100000000, -0.0000003500000000, -0.0011290900000000 ] - [ 0.0000007700000000, 0.0000001200000000, -0.0011294100000000 ] - [ 0.0000004000000000, -0.0000001100000000, -0.0011292000000000 ] - [ -0.0000001500000000, -0.0000001300000000, -0.0011292800000000 ] - [ -0.0269301200000000, 0.0002011700000000, 0.0010987800000000 ] - [ 0.0107566400000000, 0.0000051800000000, 0.0008308500000000 ] - [ 0.0019966900000000, -0.0050658400000000, 0.0009876900000000 ] - [ 0.0019869100000000, 0.0050543000000000, 0.0006652500000000 ] - [ 0.0000305700000000, 0.0000002300000000, 0.0012218800000000 ] - [ 0.0000259200000000, 0.0000003800000000, 0.0012222400000000 ] - [ -0.0000494900000000, -0.0000430900000000, 0.0013867000000000 ] - [ -0.0000492700000000, 0.0000438400000000, 0.0010572100000000 ] - [ -0.0000002400000000, 0.0000001400000000, 0.0006847700000000 ] - [ -0.0000000100000000, 0.0000001500000000, 0.0006847800000000 ] - [ 0.0000003100000000, 0.0000003200000000, 0.0006848400000000 ] - [ 0.0000003100000000, -0.0000000200000000, 0.0006847500000000 ] - [ 0.0000060400000000, 0.0000360400000000, -0.0007802400000000 ] - [ 0.0000059800000000, -0.0000364400000000, -0.0008066900000000 ] - [ 0.0000688000000000, -0.0000002500000000, -0.0007936200000000 ] - [ -0.0000875000000000, -0.0000002900000000, -0.0007935100000000 ] - [ -0.0000005000000000, -0.0000000500000000, -0.0007187400000000 ] - [ -0.0000004900000000, 0.0000002700000000, -0.0007188100000000 ] - [ -0.0000001000000000, 0.0000001300000000, -0.0007187700000000 ] - [ -0.0000002300000000, 0.0000001400000000, -0.0007187900000000 ] - [ 0.0018070200000000, -0.0022094200000000, 0.0024239100000000 ] - [ 0.0018037300000000, 0.0022309700000000, -0.0045274600000000 ] - [ -0.0020400500000000, 0.0000063400000000, -0.0010315800000000 ] - [ -0.0007390400000000, 0.0000043700000000, -0.0010366600000000 ] - [ 0.0000000700000000, -0.0000004300000000, -0.0009991000000000 ] - [ 0.0000003400000000, 0.0000000500000000, -0.0009966600000000 ] - [ -0.0000002400000000, -0.0000003500000000, -0.0009979300000000 ] - [ 0.0000011100000000, -0.0000001600000000, -0.0009978100000000 ] - [ 0.0000001200000000, 0.0000001700000000, -0.0008744300000000 ] - [ 0.0000001300000000, -0.0000002300000000, -0.0008742700000000 ] - [ -0.0000006900000000, -0.0000000200000000, -0.0008743400000000 ] - [ -0.0000002200000000, -0.0000000100000000, -0.0008743600000000 ] - [ 0.0000004000000000, 0.0000003300000000, -0.0009534700000000 ] - [ 0.0000003900000000, -0.0000002000000000, -0.0009534900000000 ] - [ 0.0000008700000000, 0.0000000900000000, -0.0009534800000000 ] - [ 0.0000006100000000, 0.0000000000000000, -0.0009532700000000 ] - [ 0.0000007000000000, 0.0000001400000000, 0.0011915300000000 ] - [ -0.0000003000000000, 0.0000001500000000, 0.0011915800000000 ] - [ 0.0000001900000000, 0.0000004400000000, 0.0011915200000000 ] - [ 0.0000001900000000, -0.0000001700000000, 0.0011915500000000 ] - [ -0.0000000400000000, 0.0000011600000000, -0.0011699500000000 ] - [ -0.0000000100000000, -0.0000007200000000, -0.0011681600000000 ] - [ -0.0000023200000000, 0.0000002400000000, -0.0011689800000000 ] - [ -0.0000016600000000, 0.0000002300000000, -0.0011690100000000 ] - [ 0.0000003900000000, 0.0000002000000000, -0.0007695100000000 ] - [ 0.0000004000000000, -0.0000002900000000, -0.0007694700000000 ] - [ 0.0000007900000000, -0.0000000700000000, -0.0007694500000000 ] - [ 0.0000004300000000, -0.0000000300000000, -0.0007694600000000 ] - [ 0.0000281900000000, 0.0000001900000000, 0.0006406800000000 ] - [ -0.0000048200000000, 0.0000005400000000, 0.0006414500000000 ] - [ -0.0000446200000000, -0.0000239000000000, 0.0006720000000000 ] - [ -0.0000456700000000, 0.0000226500000000, 0.0006097300000000 ] - [ 0.0000011200000000, -0.0000001100000000, 0.0009927500000000 ] - [ 0.0000001700000000, -0.0000001400000000, 0.0009927300000000 ] - [ 0.0000008500000000, 0.0000002700000000, 0.0009927600000000 ] - [ 0.0000008300000000, -0.0000004900000000, 0.0009927000000000 ] - [ -0.0000003500000000, 0.0000001700000000, 0.0010575500000000 ] - [ 0.0000009100000000, 0.0000001500000000, 0.0010576000000000 ] - [ -0.0000003400000000, -0.0000006000000000, 0.0010534100000000 ] - [ -0.0000003500000000, 0.0000008400000000, 0.0010617400000000 ] - [ 0.0004546400000000, 0.0002699500000000, -0.0015049500000000 ] - [ 0.0004605500000000, -0.0002751900000000, -0.0005555400000000 ] - [ -0.0000219500000000, 0.0000002800000000, -0.0010363800000000 ] - [ -0.0000144800000000, -0.0000033000000000, -0.0010398400000000 ] - [ -0.0000000800000000, 0.0000001700000000, 0.0008856100000000 ] - [ -0.0000000200000000, 0.0000001400000000, 0.0008856000000000 ] - [ -0.0000003000000000, -0.0000000600000000, 0.0008855800000000 ] - [ -0.0000003600000000, 0.0000003000000000, 0.0008855300000000 ] - [ 0.0000002700000000, -0.0000001000000000, 0.0008287500000000 ] - [ 0.0000014700000000, -0.0000001200000000, 0.0008288500000000 ] - [ 0.0000003200000000, -0.0000007800000000, 0.0008288700000000 ] - [ 0.0000002800000000, 0.0000005500000000, 0.0008287900000000 ] - [ 0.0000002400000000, -0.0000001400000000, 0.0013063000000000 ] - [ 0.0000004000000000, -0.0000001300000000, 0.0013062700000000 ] - [ 0.0000001100000000, -0.0000002700000000, 0.0013062700000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0013063200000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000607400000000, 0.0000350700000000, -0.0001990800000000 ] - [ -0.0000607400000000, 0.0000350700000000, -0.0001990800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001753000000000 ] - [ 0.0000000000000000, -0.0000701300000000, -0.0001990800000000 ] - [ 0.0000003300000000, -0.0000001900000000, 0.0003132000000000 ] - [ -0.0000003300000000, -0.0000001900000000, 0.0003132000000000 ] - [ 0.0000000000000000, 0.0000003800000000, 0.0003132000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003132800000000 ] - [ -0.0000001500000000, -0.0000000900000000, -0.0000831300000000 ] - [ 0.0000001500000000, -0.0000000900000000, -0.0000831300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000827100000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0000831300000000 ] - [ 0.0000018200000000, 0.0000010500000000, -0.0001404500000000 ] - [ -0.0000018200000000, 0.0000010500000000, -0.0001404500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001432500000000 ] - [ 0.0000000000000000, -0.0000021000000000, -0.0001404500000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0000989000000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0000989000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000983300000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0000989000000000 ] - [ 0.0000369200000000, -0.0000213100000000, -0.0003193800000000 ] - [ -0.0000369200000000, -0.0000213100000000, -0.0003193800000000 ] - [ 0.0000000000000000, 0.0000426300000000, -0.0003193800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006641200000000 ] - [ 0.0077934200000000, 0.0044995300000000, 0.0089255900000000 ] - [ -0.0077934200000000, 0.0044995300000000, 0.0089255900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028985700000000 ] - [ 0.0000000000000000, -0.0089990600000000, 0.0089255900000000 ] - [ -0.0000105800000000, 0.0000061100000000, -0.0000538400000000 ] - [ 0.0000105800000000, 0.0000061100000000, -0.0000538400000000 ] - [ 0.0000000000000000, -0.0000122100000000, -0.0000538400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000442700000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0001006000000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0001006000000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0001006000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001002400000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0006348100000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0006348100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006345800000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0006348100000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0010647600000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0010647600000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0010647600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010651000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0358809500000000 ] - [ 0.0000000000000000, -0.0001898200000000, -0.0009070300000000 ] - [ 0.0001643900000000, 0.0000949100000000, -0.0009070300000000 ] - [ -0.0001643900000000, 0.0000949100000000, -0.0009070300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011979500000000 ] - [ 0.0000000000000000, 0.0000490300000000, 0.0013280100000000 ] - [ -0.0000424600000000, -0.0000245100000000, 0.0013280100000000 ] - [ 0.0000424600000000, -0.0000245100000000, 0.0013280100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007468100000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0007477100000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0007477100000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0007477100000000 ] - [ 0.0000127400000000, -0.0000073600000000, -0.0007483400000000 ] - [ -0.0000127400000000, -0.0000073600000000, -0.0007483400000000 ] - [ 0.0000000000000000, 0.0000147100000000, -0.0007483400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006737900000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0006547100000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0006547100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006549400000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0006547100000000 ] - [ 0.0034757700000000, -0.0020067400000000, 0.0026764100000000 ] - [ -0.0034757700000000, -0.0020067400000000, 0.0026764100000000 ] - [ 0.0000000000000000, 0.0040134700000000, 0.0026764100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020299600000000 ] - [ -0.0000012600000000, 0.0000007300000000, -0.0009338100000000 ] - [ 0.0000012600000000, 0.0000007300000000, -0.0009338100000000 ] - [ 0.0000000000000000, -0.0000014500000000, -0.0009338100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009335200000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0008100200000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0008100200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008102900000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0008100200000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0008895600000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0008895600000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0008895600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008890800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012545400000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0012538900000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0012538900000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0012538900000000 ] - [ -0.0000004400000000, -0.0000002500000000, -0.0011105200000000 ] - [ 0.0000004400000000, -0.0000002500000000, -0.0011105200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010817900000000 ] - [ 0.0000000000000000, 0.0000005100000000, -0.0011105200000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0007050700000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0007050700000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0007050700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007052600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006136300000000 ] - [ 0.0000000000000000, 0.0001914000000000, 0.0007500300000000 ] - [ -0.0001657600000000, -0.0000957000000000, 0.0007500300000000 ] - [ 0.0001657600000000, -0.0000957000000000, 0.0007500300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010558000000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0010551800000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0010551800000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0010551800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011175200000000 ] - [ 0.0000000000000000, -0.0000003800000000, 0.0011212800000000 ] - [ 0.0000003300000000, 0.0000001900000000, 0.0011212800000000 ] - [ -0.0000003300000000, 0.0000001900000000, 0.0011212800000000 ] - [ -0.0006237600000000, -0.0003601300000000, -0.0003962600000000 ] - [ 0.0006237600000000, -0.0003601300000000, -0.0003962600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011323900000000 ] - [ 0.0000000000000000, 0.0007202600000000, -0.0003962600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009473500000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0009486200000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0009486200000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0009486200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008889200000000 ] - [ 0.0000000000000000, -0.0000050000000000, 0.0008922400000000 ] - [ 0.0000043300000000, 0.0000025000000000, 0.0008922400000000 ] - [ -0.0000043300000000, 0.0000025000000000, 0.0008922400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013679100000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0013692600000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0013692600000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0013692600000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000611800000000, -0.0000353200000000, 0.0000700200000000 ] - [ 0.0000611800000000, -0.0000353200000000, 0.0000700200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000462600000000 ] - [ 0.0000000000000000, 0.0000706400000000, 0.0000700200000000 ] - [ -0.0000003200000000, 0.0000001900000000, 0.0005651500000000 ] - [ 0.0000003200000000, 0.0000001900000000, 0.0005651500000000 ] - [ 0.0000000000000000, -0.0000003700000000, 0.0005651500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005650300000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0001690300000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0001690300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001686600000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0001690300000000 ] - [ -0.0000018700000000, -0.0000010800000000, 0.0001105300000000 ] - [ 0.0000018700000000, -0.0000010800000000, 0.0001105300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001133700000000 ] - [ 0.0000000000000000, 0.0000021600000000, 0.0001105300000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0001536300000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0001536300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001531100000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0001536300000000 ] - [ -0.0000353200000000, 0.0000203900000000, -0.0003568800000000 ] - [ 0.0000353200000000, 0.0000203900000000, -0.0003568800000000 ] - [ 0.0000000000000000, -0.0000407800000000, -0.0003568800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000210300000000 ] - [ -0.0080354900000000, -0.0046392900000000, -0.0091091100000000 ] - [ 0.0080354900000000, -0.0046392900000000, -0.0091091100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029955500000000 ] - [ 0.0000000000000000, 0.0092785900000000, -0.0091091100000000 ] - [ 0.0000102800000000, -0.0000059400000000, 0.0002023900000000 ] - [ -0.0000102800000000, -0.0000059400000000, 0.0002023900000000 ] - [ 0.0000000000000000, 0.0000118700000000, 0.0002023900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001930900000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0003524300000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0003524300000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0003524300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003528000000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0003816400000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0003816400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003818900000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0003816400000000 ] - [ -0.0000002000000000, 0.0000001100000000, -0.0011917500000000 ] - [ 0.0000002000000000, 0.0000001100000000, -0.0011917500000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0011917500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011914000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0379800800000000 ] - [ 0.0000000000000000, 0.0001821900000000, 0.0025512500000000 ] - [ -0.0001577800000000, -0.0000911000000000, 0.0025512500000000 ] - [ 0.0001577800000000, -0.0000911000000000, 0.0025512500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012453000000000 ] - [ 0.0000000000000000, -0.0000491300000000, 0.0011145800000000 ] - [ 0.0000425500000000, 0.0000245600000000, 0.0011145800000000 ] - [ -0.0000425500000000, 0.0000245600000000, 0.0011145800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006215600000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0006207100000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0006207100000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0006207100000000 ] - [ -0.0000127800000000, 0.0000073800000000, -0.0008366400000000 ] - [ 0.0000127800000000, 0.0000073800000000, -0.0008366400000000 ] - [ 0.0000000000000000, -0.0000147500000000, -0.0008366400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009118200000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0007809100000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0007809100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007805900000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0007809100000000 ] - [ -0.0035275900000000, 0.0020366600000000, -0.0048146400000000 ] - [ 0.0035275900000000, 0.0020366600000000, -0.0048146400000000 ] - [ 0.0000000000000000, -0.0040733200000000, -0.0048146400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000443800000000 ] - [ 0.0000009400000000, -0.0000005400000000, -0.0010600800000000 ] - [ -0.0000009400000000, -0.0000005400000000, -0.0010600800000000 ] - [ 0.0000000000000000, 0.0000010900000000, -0.0010600800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010601200000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0009367500000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0009367500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009363000000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0009367500000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0010151200000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0010151200000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0010151200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010149300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011270800000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0011278200000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0011278200000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0011278200000000 ] - [ 0.0000004200000000, 0.0000002400000000, -0.0012255800000000 ] - [ -0.0000004200000000, 0.0000002400000000, -0.0012255800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012535900000000 ] - [ 0.0000000000000000, -0.0000004800000000, -0.0012255800000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0008317000000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0008317000000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0008317000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008314500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006647800000000 ] - [ 0.0000000000000000, -0.0001863300000000, 0.0005321700000000 ] - [ 0.0001613700000000, 0.0000931700000000, 0.0005321700000000 ] - [ -0.0001613700000000, 0.0000931700000000, 0.0005321700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009280700000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0009287800000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0009287800000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0009287800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009964600000000 ] - [ 0.0000000000000000, 0.0000003700000000, 0.0009927500000000 ] - [ -0.0000003200000000, -0.0000001900000000, 0.0009927500000000 ] - [ 0.0000003200000000, -0.0000001900000000, 0.0009927500000000 ] - [ 0.0006040400000000, 0.0003487400000000, -0.0016524200000000 ] - [ -0.0006040400000000, 0.0003487400000000, -0.0016524200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009420500000000 ] - [ 0.0000000000000000, -0.0006974800000000, -0.0016524200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008225500000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0008213000000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0008213000000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0008213000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007672200000000 ] - [ 0.0000000000000000, 0.0000048500000000, 0.0007640700000000 ] - [ -0.0000042000000000, -0.0000024200000000, 0.0007640700000000 ] - [ 0.0000042000000000, -0.0000024200000000, 0.0007640700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012433600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012420400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012420400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012420400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0057005200000000, 0.0031360700000000, 0.0059418300000000 ] - [ 0.0059611100000000, -0.0033348500000000, -0.0063459200000000 ] - [ -0.0009416700000000, -0.0000061900000000, -0.0000589900000000 ] - [ 0.0002279300000000, -0.0000131700000000, -0.0000558500000000 ] - [ 0.0000003100000000, -0.0000005200000000, 0.0004391900000000 ] - [ 0.0000003600000000, 0.0000003100000000, 0.0004395100000000 ] - [ -0.0000003800000000, -0.0000000700000000, 0.0004393300000000 ] - [ -0.0000006700000000, -0.0000000500000000, 0.0004393200000000 ] - [ 0.0000002000000000, -0.0000002000000000, 0.0000429700000000 ] - [ 0.0000001300000000, 0.0000002000000000, 0.0000431500000000 ] - [ 0.0000005400000000, 0.0000000600000000, 0.0000431000000000 ] - [ 0.0000005000000000, 0.0000000300000000, 0.0000431100000000 ] - [ -0.0000121900000000, -0.0000887800000000, 0.0000788900000000 ] - [ -0.0000124300000000, 0.0000884500000000, -0.0001081300000000 ] - [ -0.0001108600000000, 0.0000000900000000, -0.0000146300000000 ] - [ 0.0001411500000000, -0.0000000700000000, -0.0000146700000000 ] - [ -0.0000000900000000, 0.0000018300000000, 0.0000269300000000 ] - [ -0.0000001300000000, -0.0000018600000000, 0.0000283500000000 ] - [ 0.0000032600000000, 0.0000000300000000, 0.0000276600000000 ] - [ -0.0000033200000000, 0.0000000200000000, 0.0000276900000000 ] - [ 0.0000006800000000, -0.0000011300000000, -0.0003406500000000 ] - [ 0.0000006500000000, 0.0000012400000000, -0.0003377000000000 ] - [ -0.0000013700000000, 0.0000000100000000, -0.0003391600000000 ] - [ 0.0000002300000000, 0.0000000200000000, -0.0003391700000000 ] - [ -0.0000043000000000, 0.0000108500000000, -0.0000456200000000 ] - [ -0.0000053100000000, -0.0000109500000000, -0.0000432000000000 ] - [ -0.0002365100000000, -0.0000000600000000, -0.0000449700000000 ] - [ -0.0000236900000000, -0.0000004000000000, -0.0000440600000000 ] - [ 0.0000000400000000, 0.0000001000000000, 0.0000746900000000 ] - [ 0.0000000200000000, -0.0000001400000000, 0.0000742300000000 ] - [ 0.0000002300000000, -0.0000000200000000, 0.0000744600000000 ] - [ 0.0000004900000000, -0.0000000600000000, 0.0000744700000000 ] - [ 0.0000001100000000, -0.0000000700000000, 0.0002269900000000 ] - [ 0.0000001500000000, -0.0000002000000000, 0.0002270900000000 ] - [ 0.0000002100000000, -0.0000001000000000, 0.0002270400000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0002270200000000 ] - [ -0.0000000500000000, -0.0000001100000000, -0.0005074700000000 ] - [ -0.0000001200000000, 0.0000002500000000, -0.0005074000000000 ] - [ 0.0000001400000000, 0.0000001100000000, -0.0005074500000000 ] - [ 0.0000002500000000, 0.0000000900000000, -0.0005074200000000 ] - [ 0.0000001200000000, -0.0000004000000000, -0.0011303500000000 ] - [ 0.0000004100000000, 0.0000003600000000, -0.0011282000000000 ] - [ -0.0000002100000000, -0.0000003000000000, -0.0011292200000000 ] - [ 0.0000011200000000, -0.0000001300000000, -0.0011291800000000 ] - [ 0.0000304300000000, 0.0000000000000000, 0.0008274400000000 ] - [ 0.0000260100000000, -0.0000003700000000, 0.0008274000000000 ] - [ -0.0000492200000000, -0.0000429500000000, 0.0007854000000000 ] - [ -0.0000496800000000, 0.0000441900000000, 0.0008702600000000 ] - [ -0.0273267900000000, 0.0001854600000000, 0.0014845900000000 ] - [ 0.0106240600000000, 0.0000053500000000, 0.0012256900000000 ] - [ 0.0019940000000000, -0.0049912100000000, 0.0013354700000000 ] - [ 0.0019839800000000, 0.0049790700000000, 0.0011074100000000 ] - [ 0.0000007500000000, 0.0000001400000000, 0.0006848300000000 ] - [ -0.0000003400000000, 0.0000001400000000, 0.0006848400000000 ] - [ 0.0000001900000000, 0.0000004400000000, 0.0006848400000000 ] - [ 0.0000001900000000, -0.0000001400000000, 0.0006848400000000 ] - [ 0.0018243600000000, -0.0021978900000000, 0.0027013900000000 ] - [ 0.0018195700000000, 0.0022198300000000, -0.0043150400000000 ] - [ -0.0020038000000000, 0.0000055900000000, -0.0007878100000000 ] - [ -0.0007191000000000, 0.0000047000000000, -0.0007920000000000 ] - [ 0.0000002300000000, 0.0000002800000000, -0.0007188000000000 ] - [ 0.0000002300000000, -0.0000000500000000, -0.0007185500000000 ] - [ -0.0000005800000000, 0.0000001300000000, -0.0007186500000000 ] - [ -0.0000000600000000, 0.0000001400000000, -0.0007186800000000 ] - [ 0.0006003800000000, -0.0003458700000000, -0.0016254200000000 ] - [ 0.0006061500000000, 0.0003506800000000, -0.0004375600000000 ] - [ 0.0000000500000000, -0.0000000800000000, -0.0010386100000000 ] - [ -0.0000152700000000, -0.0000001500000000, -0.0010389600000000 ] - [ 0.0000059700000000, 0.0000359300000000, -0.0009847700000000 ] - [ 0.0000059800000000, -0.0000362000000000, -0.0010105500000000 ] - [ 0.0000684200000000, -0.0000002000000000, -0.0009977800000000 ] - [ -0.0000871700000000, -0.0000002000000000, -0.0009977200000000 ] - [ -0.0000003200000000, -0.0000002300000000, -0.0008742100000000 ] - [ -0.0000003100000000, 0.0000001700000000, -0.0008742800000000 ] - [ -0.0000001400000000, 0.0000000600000000, -0.0008740100000000 ] - [ 0.0000000300000000, -0.0000000100000000, -0.0008742600000000 ] - [ 0.0000004500000000, 0.0000002900000000, -0.0009533300000000 ] - [ 0.0000004400000000, -0.0000001600000000, -0.0009533900000000 ] - [ 0.0000008700000000, 0.0000000900000000, -0.0009533700000000 ] - [ 0.0000005000000000, 0.0000000700000000, -0.0009534200000000 ] - [ -0.0000001100000000, 0.0000001400000000, 0.0011915900000000 ] - [ -0.0000000100000000, 0.0000001500000000, 0.0011916500000000 ] - [ -0.0000003300000000, -0.0000000300000000, 0.0011915800000000 ] - [ -0.0000003300000000, 0.0000003000000000, 0.0011916200000000 ] - [ -0.0000004800000000, 0.0000000500000000, -0.0011690400000000 ] - [ -0.0000004500000000, 0.0000004000000000, -0.0011688100000000 ] - [ -0.0000000400000000, 0.0000002200000000, -0.0011688700000000 ] - [ -0.0000001800000000, 0.0000002300000000, -0.0011689200000000 ] - [ 0.0000008400000000, -0.0000002600000000, -0.0007692400000000 ] - [ 0.0000008400000000, 0.0000001700000000, -0.0007695300000000 ] - [ 0.0000004400000000, -0.0000000700000000, -0.0007693400000000 ] - [ -0.0000000900000000, -0.0000000300000000, -0.0007693500000000 ] - [ 0.0000024500000000, -0.0000001100000000, 0.0006410100000000 ] - [ -0.0000006500000000, -0.0000001100000000, 0.0006409800000000 ] - [ 0.0000001400000000, 0.0000003600000000, 0.0006408600000000 ] - [ 0.0000001400000000, -0.0000005600000000, 0.0006410300000000 ] - [ 0.0000002100000000, -0.0000001000000000, 0.0009928100000000 ] - [ 0.0000004900000000, -0.0000001400000000, 0.0009927900000000 ] - [ 0.0000007900000000, 0.0000000500000000, 0.0009927900000000 ] - [ 0.0000007700000000, -0.0000002800000000, 0.0009927700000000 ] - [ 0.0000315300000000, 0.0000002500000000, 0.0010575900000000 ] - [ 0.0000271700000000, 0.0000004100000000, 0.0010580500000000 ] - [ -0.0000480200000000, -0.0000430200000000, 0.0012198300000000 ] - [ -0.0000478400000000, 0.0000436900000000, 0.0008955800000000 ] - [ 0.0000015100000000, 0.0000014900000000, -0.0010349600000000 ] - [ 0.0000015000000000, -0.0000007300000000, -0.0010369300000000 ] - [ -0.0000014700000000, 0.0000003800000000, -0.0010359800000000 ] - [ -0.0000004000000000, 0.0000003600000000, -0.0010359400000000 ] - [ -0.0000003200000000, 0.0000001800000000, 0.0008856700000000 ] - [ 0.0000008500000000, 0.0000001300000000, 0.0008856600000000 ] - [ -0.0000003100000000, -0.0000005800000000, 0.0008814700000000 ] - [ -0.0000003800000000, 0.0000008100000000, 0.0008897600000000 ] - [ 0.0000002100000000, -0.0000001100000000, 0.0008288200000000 ] - [ 0.0000004500000000, -0.0000001200000000, 0.0008289200000000 ] - [ 0.0000001300000000, -0.0000003000000000, 0.0008289300000000 ] - [ 0.0000001000000000, 0.0000000700000000, 0.0008288400000000 ] - [ 0.0000011000000000, -0.0000001400000000, 0.0013063700000000 ] - [ 0.0000001500000000, -0.0000001400000000, 0.0013063300000000 ] - [ 0.0000008100000000, 0.0000002700000000, 0.0013063600000000 ] - [ 0.0000008100000000, -0.0000004900000000, 0.0013063500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0077973800000000, 0.0045018200000000, 0.0089182800000000 ] - [ -0.0077973800000000, 0.0045018200000000, 0.0089182800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0028989200000000 ] - [ 0.0000000000000000, -0.0090036400000000, 0.0089182800000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0003128400000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0003128400000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0003128400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003124900000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0000834400000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0000834400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000828200000000 ] - [ 0.0000000000000000, 0.0000001400000000, -0.0000834400000000 ] - [ 0.0000609300000000, 0.0000351800000000, -0.0001496500000000 ] - [ -0.0000609300000000, 0.0000351800000000, -0.0001496500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001261900000000 ] - [ 0.0000000000000000, -0.0000703600000000, -0.0001496500000000 ] - [ 0.0000018400000000, 0.0000010600000000, -0.0000980100000000 ] - [ -0.0000018400000000, 0.0000010600000000, -0.0000980100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001008200000000 ] - [ 0.0000000000000000, -0.0000021200000000, -0.0000980100000000 ] - [ 0.0000047900000000, -0.0000027700000000, -0.0004656300000000 ] - [ -0.0000047900000000, -0.0000027700000000, -0.0004656300000000 ] - [ 0.0000000000000000, 0.0000055300000000, -0.0004656300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004657500000000 ] - [ 0.0000469800000000, 0.0000271200000000, -0.0000282100000000 ] - [ -0.0000469800000000, 0.0000271200000000, -0.0000282100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003637900000000 ] - [ 0.0000000000000000, -0.0000542500000000, -0.0000282100000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0000518500000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0000518500000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0000518500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000519300000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0001011200000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0001011200000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0001011200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001014000000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0006341800000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0006341800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006337300000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0006341800000000 ] - [ -0.0000012200000000, 0.0000007000000000, -0.0010663300000000 ] - [ 0.0000012200000000, 0.0000007000000000, -0.0010663300000000 ] - [ 0.0000000000000000, -0.0000014100000000, -0.0010663300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010661600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008031100000000 ] - [ 0.0000000000000000, -0.0001927900000000, 0.0009354400000000 ] - [ 0.0001669600000000, 0.0000963900000000, 0.0009354400000000 ] - [ -0.0001669600000000, 0.0000963900000000, 0.0009354400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0355009800000000 ] - [ 0.0000000000000000, -0.0001350900000000, -0.0005442500000000 ] - [ 0.0001169900000000, 0.0000675400000000, -0.0005442500000000 ] - [ -0.0001169900000000, 0.0000675400000000, -0.0005442500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007491200000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0007485200000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0007485200000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0007485200000000 ] - [ 0.0034839300000000, -0.0020114500000000, 0.0029187800000000 ] - [ -0.0034839300000000, -0.0020114500000000, 0.0029187800000000 ] - [ 0.0000000000000000, 0.0040229000000000, 0.0029187800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017685100000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0006552600000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0006552600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006555400000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0006552600000000 ] - [ -0.0006032100000000, 0.0003482600000000, -0.0003784000000000 ] - [ 0.0006032100000000, 0.0003482600000000, -0.0003784000000000 ] - [ 0.0000000000000000, -0.0006965300000000, -0.0003784000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011362800000000 ] - [ 0.0000128800000000, -0.0000074300000000, -0.0009538000000000 ] - [ -0.0000128800000000, -0.0000074300000000, -0.0009538000000000 ] - [ 0.0000000000000000, 0.0000148700000000, -0.0009538000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008788200000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0008110900000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0008110900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008104800000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0008110900000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0008907200000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0008907200000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0008907200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008909500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012544000000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0012557200000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0012557200000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0012557200000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0011060100000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0011060100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011062000000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0011060100000000 ] - [ 0.0000002000000000, -0.0000001200000000, -0.0007060600000000 ] - [ -0.0000002000000000, -0.0000001200000000, -0.0007060600000000 ] - [ 0.0000000000000000, 0.0000002300000000, -0.0007060600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007063400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007100700000000 ] - [ 0.0000000000000000, -0.0000002500000000, 0.0007031000000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0007031000000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0007031000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010556800000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0010565800000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0010565800000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0010565800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010343900000000 ] - [ 0.0000000000000000, 0.0000498500000000, 0.0011630000000000 ] - [ -0.0000431700000000, -0.0000249300000000, 0.0011630000000000 ] - [ 0.0000431700000000, -0.0000249300000000, 0.0011630000000000 ] - [ 0.0000028200000000, 0.0000016300000000, -0.0009712600000000 ] - [ -0.0000028200000000, 0.0000016300000000, -0.0009712600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009802600000000 ] - [ 0.0000000000000000, -0.0000032600000000, -0.0009712600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009466600000000 ] - [ 0.0000000000000000, -0.0000003700000000, 0.0009503800000000 ] - [ 0.0000003200000000, 0.0000001900000000, 0.0009503800000000 ] - [ -0.0000003200000000, 0.0000001900000000, 0.0009503800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008914400000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0008930100000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0008930100000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0008930100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013704700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013698600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013698600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013698600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0080394800000000, -0.0046415900000000, -0.0091403400000000 ] - [ 0.0080394800000000, -0.0046415900000000, -0.0091403400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030344900000000 ] - [ 0.0000000000000000, 0.0092831900000000, -0.0091403400000000 ] - [ 0.0000001500000000, -0.0000000900000000, 0.0005654200000000 ] - [ -0.0000001500000000, -0.0000000900000000, 0.0005654200000000 ] - [ 0.0000000000000000, 0.0000001700000000, 0.0005654200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005656700000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0001691200000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0001691200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001685500000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0001691200000000 ] - [ -0.0000614100000000, -0.0000354600000000, 0.0001199000000000 ] - [ 0.0000614100000000, -0.0000354600000000, 0.0001199000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000964400000000 ] - [ 0.0000000000000000, 0.0000709100000000, 0.0001199000000000 ] - [ -0.0000018900000000, -0.0000010900000000, 0.0001528800000000 ] - [ 0.0000018900000000, -0.0000010900000000, 0.0001528800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001557800000000 ] - [ 0.0000000000000000, 0.0000021900000000, 0.0001528800000000 ] - [ -0.0000047300000000, 0.0000027300000000, -0.0002135900000000 ] - [ 0.0000047300000000, 0.0000027300000000, -0.0002135900000000 ] - [ 0.0000000000000000, -0.0000054600000000, -0.0002135900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002135200000000 ] - [ -0.0000456800000000, -0.0000263700000000, -0.0000586100000000 ] - [ 0.0000456800000000, -0.0000263700000000, -0.0000586100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002686100000000 ] - [ 0.0000000000000000, 0.0000527500000000, -0.0000586100000000 ] - [ -0.0000002800000000, 0.0000001600000000, 0.0002003300000000 ] - [ 0.0000002800000000, 0.0000001600000000, 0.0002003300000000 ] - [ 0.0000000000000000, -0.0000003300000000, 0.0002003300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002004800000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0003524700000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0003524700000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0003524700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003522200000000 ] - [ 0.0000000800000000, 0.0000000500000000, -0.0003815500000000 ] - [ -0.0000000800000000, 0.0000000500000000, -0.0003815500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003820000000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0003815500000000 ] - [ 0.0000009100000000, -0.0000005200000000, -0.0011916600000000 ] - [ -0.0000009100000000, -0.0000005200000000, -0.0011916600000000 ] - [ 0.0000000000000000, 0.0000010500000000, -0.0011916600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011915800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008493200000000 ] - [ 0.0000000000000000, 0.0001877900000000, 0.0007208400000000 ] - [ -0.0001626300000000, -0.0000938900000000, 0.0007208400000000 ] - [ 0.0001626300000000, -0.0000938900000000, 0.0007208400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0383745400000000 ] - [ 0.0000000000000000, 0.0001282100000000, 0.0029783000000000 ] - [ -0.0001110300000000, -0.0000641000000000, 0.0029783000000000 ] - [ 0.0001110300000000, -0.0000641000000000, 0.0029783000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006205600000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0006212400000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0006212400000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0006212400000000 ] - [ -0.0035356400000000, 0.0020413000000000, -0.0045685800000000 ] - [ 0.0035356400000000, 0.0020413000000000, -0.0045685800000000 ] - [ 0.0000000000000000, -0.0040826100000000, -0.0045685800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001827200000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0007813800000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0007813800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007810000000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0007813800000000 ] - [ 0.0005838100000000, -0.0003370700000000, -0.0016760400000000 ] - [ -0.0005838100000000, -0.0003370700000000, -0.0016760400000000 ] - [ 0.0000000000000000, 0.0006741300000000, -0.0016760400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009430200000000 ] - [ -0.0000129300000000, 0.0000074600000000, -0.0010408000000000 ] - [ 0.0000129300000000, 0.0000074600000000, -0.0010408000000000 ] - [ 0.0000000000000000, -0.0000149300000000, -0.0010408000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011164100000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0009367600000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0009367600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009364400000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0009367600000000 ] - [ -0.0000000400000000, 0.0000000300000000, -0.0010151500000000 ] - [ 0.0000000400000000, 0.0000000300000000, -0.0010151500000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0010151500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010150500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011287100000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0011275600000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0011275600000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0011275600000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0012313400000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0012313400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012310300000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0012313400000000 ] - [ -0.0000001900000000, 0.0000001100000000, -0.0008320900000000 ] - [ 0.0000001900000000, 0.0000001100000000, -0.0008320900000000 ] - [ 0.0000000000000000, -0.0000002200000000, -0.0008320900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008317700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005722900000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0005789600000000 ] - [ -0.0000002000000000, -0.0000001100000000, 0.0005789600000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0005789600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009296900000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0009288900000000 ] - [ 0.0000000300000000, 0.0000000100000000, 0.0009288900000000 ] - [ -0.0000000300000000, 0.0000000100000000, 0.0009288900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010815700000000 ] - [ 0.0000000000000000, -0.0000499300000000, 0.0009524400000000 ] - [ 0.0000432400000000, 0.0000249700000000, 0.0009524400000000 ] - [ -0.0000432400000000, 0.0000249700000000, 0.0009524400000000 ] - [ -0.0000027900000000, -0.0000016100000000, -0.0010998600000000 ] - [ 0.0000027900000000, -0.0000016100000000, -0.0010998600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010910900000000 ] - [ 0.0000000000000000, 0.0000032200000000, -0.0010998600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008246900000000 ] - [ 0.0000000000000000, 0.0000003700000000, 0.0008208900000000 ] - [ -0.0000003200000000, -0.0000001900000000, 0.0008208900000000 ] - [ 0.0000003200000000, -0.0000001900000000, 0.0008208900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007662800000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0007647600000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0007647600000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0007647600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012421200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012427900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012427900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012427900000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000003300000000, 0.0000003500000000, -0.0000645100000000 ] - [ 0.0000003400000000, -0.0000004900000000, -0.0000642200000000 ] - [ -0.0000006800000000, -0.0000000500000000, -0.0000643700000000 ] - [ -0.0000003800000000, -0.0000000500000000, -0.0000643700000000 ] - [ -0.0000001100000000, 0.0000001400000000, 0.0004380500000000 ] - [ -0.0000000400000000, -0.0000003600000000, 0.0004406000000000 ] - [ 0.0000003600000000, -0.0000000700000000, 0.0004393000000000 ] - [ -0.0000003700000000, -0.0000000400000000, 0.0004393000000000 ] - [ -0.0000041600000000, 0.0000109200000000, 0.0000426600000000 ] - [ -0.0000052400000000, -0.0000109000000000, 0.0000446100000000 ] - [ -0.0002354000000000, 0.0000001100000000, 0.0000431000000000 ] - [ -0.0000235900000000, -0.0000002500000000, 0.0000440500000000 ] - [ -0.0000000800000000, -0.0000000800000000, -0.0000145100000000 ] - [ -0.0000000500000000, 0.0000000000000000, -0.0000148400000000 ] - [ 0.0000004800000000, 0.0000000200000000, -0.0000146500000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0000146500000000 ] - [ 0.0000009000000000, 0.0000000900000000, 0.0000284400000000 ] - [ 0.0000008800000000, -0.0000001600000000, 0.0000267500000000 ] - [ -0.0000014300000000, 0.0000000400000000, 0.0000276400000000 ] - [ 0.0000006700000000, 0.0000000500000000, 0.0000276500000000 ] - [ -0.0000000200000000, 0.0000003200000000, -0.0003393000000000 ] - [ -0.0000000200000000, -0.0000001700000000, -0.0003391100000000 ] - [ 0.0000004200000000, -0.0000000100000000, -0.0003391800000000 ] - [ 0.0000002500000000, 0.0000000100000000, -0.0003391900000000 ] - [ 0.0000000200000000, -0.0000001700000000, -0.0000451300000000 ] - [ -0.0000000100000000, 0.0000000500000000, -0.0000449500000000 ] - [ -0.0000001500000000, -0.0000001000000000, -0.0000450300000000 ] - [ 0.0000002000000000, -0.0000001200000000, -0.0000450600000000 ] - [ 0.0000001500000000, 0.0000002800000000, 0.0000744900000000 ] - [ 0.0000001200000000, -0.0000003200000000, 0.0000743700000000 ] - [ 0.0000006600000000, -0.0000000100000000, 0.0000744400000000 ] - [ 0.0000005200000000, -0.0000000600000000, 0.0000744400000000 ] - [ -0.0000041100000000, -0.0000973000000000, 0.0001577900000000 ] - [ -0.0000041600000000, 0.0000969500000000, 0.0002962400000000 ] - [ -0.0001723800000000, -0.0000000700000000, 0.0002270400000000 ] - [ 0.0002015500000000, -0.0000000800000000, 0.0002269500000000 ] - [ 0.0056976300000000, 0.0031340900000000, 0.0054944100000000 ] - [ 0.0059581400000000, -0.0033325200000000, -0.0067847000000000 ] - [ -0.0009398500000000, -0.0000060300000000, -0.0005021200000000 ] - [ 0.0002287400000000, -0.0000130000000000, -0.0004989700000000 ] - [ 0.0000011300000000, -0.0000011300000000, -0.0011293700000000 ] - [ 0.0000011100000000, 0.0000009200000000, -0.0011291000000000 ] - [ -0.0000006500000000, -0.0000001200000000, -0.0011291600000000 ] - [ -0.0000022500000000, -0.0000001400000000, -0.0011292300000000 ] - [ -0.0000002300000000, 0.0000001400000000, 0.0008275200000000 ] - [ 0.0000000100000000, 0.0000001300000000, 0.0008274800000000 ] - [ 0.0000003300000000, 0.0000003100000000, 0.0008275600000000 ] - [ 0.0000003100000000, -0.0000000300000000, 0.0008274500000000 ] - [ 0.0000006700000000, 0.0000001400000000, 0.0012219500000000 ] - [ -0.0000003100000000, 0.0000001300000000, 0.0012219600000000 ] - [ 0.0000003600000000, 0.0000005500000000, 0.0012219600000000 ] - [ 0.0000003600000000, -0.0000002500000000, 0.0012219300000000 ] - [ -0.0273161500000000, 0.0001852100000000, 0.0009508800000000 ] - [ 0.0106193000000000, 0.0000053800000000, 0.0006885200000000 ] - [ 0.0019931900000000, -0.0049889500000000, 0.0007967200000000 ] - [ 0.0019831900000000, 0.0049768100000000, 0.0005719800000000 ] - [ 0.0000007100000000, -0.0000003800000000, -0.0007935100000000 ] - [ 0.0000006700000000, -0.0000000900000000, -0.0007934400000000 ] - [ 0.0000004600000000, -0.0000002200000000, -0.0007934800000000 ] - [ -0.0000001100000000, -0.0000002300000000, -0.0007934600000000 ] - [ -0.0000004200000000, 0.0000007300000000, -0.0007179100000000 ] - [ -0.0000001800000000, -0.0000004500000000, -0.0007196800000000 ] - [ 0.0000010900000000, 0.0000001400000000, -0.0007187100000000 ] - [ -0.0000013400000000, 0.0000003300000000, -0.0007188700000000 ] - [ 0.0000001700000000, -0.0000000500000000, -0.0010380400000000 ] - [ 0.0000001700000000, -0.0000006000000000, -0.0010381300000000 ] - [ 0.0000006300000000, -0.0000003400000000, -0.0010380100000000 ] - [ 0.0000003200000000, -0.0000004100000000, -0.0010378400000000 ] - [ -0.0000000100000000, 0.0000000300000000, -0.0009976900000000 ] - [ 0.0000000000000000, -0.0000003500000000, -0.0009978600000000 ] - [ 0.0000003000000000, -0.0000001700000000, -0.0009977500000000 ] - [ 0.0000003900000000, -0.0000001700000000, -0.0009977800000000 ] - [ 0.0000078500000000, 0.0000295300000000, -0.0009386600000000 ] - [ 0.0000079600000000, -0.0000294800000000, -0.0008100300000000 ] - [ 0.0000277600000000, -0.0000000700000000, -0.0008743100000000 ] - [ -0.0000432100000000, 0.0000000000000000, -0.0008742600000000 ] - [ 0.0018275100000000, -0.0021953400000000, 0.0025467500000000 ] - [ 0.0018226900000000, 0.0022178100000000, -0.0044804200000000 ] - [ -0.0019967000000000, 0.0000059000000000, -0.0009477900000000 ] - [ -0.0007220200000000, 0.0000049800000000, -0.0009520500000000 ] - [ 0.0000312100000000, 0.0000000100000000, 0.0011915200000000 ] - [ 0.0000271500000000, -0.0000003500000000, 0.0011915700000000 ] - [ -0.0000474100000000, -0.0000425300000000, 0.0011491900000000 ] - [ -0.0000478600000000, 0.0000437800000000, 0.0012346900000000 ] - [ 0.0000003200000000, 0.0000004600000000, -0.0011687700000000 ] - [ 0.0000003500000000, -0.0000000100000000, -0.0011692100000000 ] - [ -0.0000008000000000, 0.0000002200000000, -0.0011689300000000 ] - [ -0.0000000900000000, 0.0000002300000000, -0.0011689800000000 ] - [ 0.0005972100000000, -0.0003444600000000, -0.0013566800000000 ] - [ 0.0006029500000000, 0.0003498300000000, -0.0001691800000000 ] - [ -0.0000011900000000, 0.0000002000000000, -0.0007700500000000 ] - [ -0.0000151100000000, 0.0000001600000000, -0.0007703400000000 ] - [ 0.0000011800000000, -0.0000001100000000, 0.0006409900000000 ] - [ 0.0000001500000000, -0.0000001100000000, 0.0006409700000000 ] - [ 0.0000006300000000, 0.0000001900000000, 0.0006409500000000 ] - [ 0.0000006300000000, -0.0000003900000000, 0.0006409500000000 ] - [ 0.0000283400000000, -0.0000000300000000, 0.0009927900000000 ] - [ -0.0000048800000000, 0.0000000600000000, 0.0009932000000000 ] - [ -0.0000450800000000, -0.0000231700000000, 0.0011563300000000 ] - [ -0.0000448700000000, 0.0000231400000000, 0.0008293900000000 ] - [ -0.0000001600000000, 0.0000001700000000, 0.0010576200000000 ] - [ -0.0000000800000000, 0.0000001500000000, 0.0010576500000000 ] - [ -0.0000003200000000, -0.0000000200000000, 0.0010576900000000 ] - [ -0.0000003300000000, 0.0000002600000000, 0.0010575900000000 ] - [ -0.0000000900000000, 0.0000001500000000, -0.0010360900000000 ] - [ -0.0000000900000000, 0.0000005800000000, -0.0010359200000000 ] - [ -0.0000000500000000, 0.0000003800000000, -0.0010359900000000 ] - [ 0.0000003000000000, 0.0000003600000000, -0.0010359800000000 ] - [ -0.0000001200000000, 0.0000001800000000, 0.0008856600000000 ] - [ 0.0000008200000000, 0.0000001500000000, 0.0008856600000000 ] - [ -0.0000003600000000, -0.0000005900000000, 0.0008859600000000 ] - [ -0.0000004300000000, 0.0000008100000000, 0.0008852900000000 ] - [ 0.0000003000000000, -0.0000001100000000, 0.0008288100000000 ] - [ 0.0000004700000000, -0.0000001200000000, 0.0008289200000000 ] - [ 0.0000001300000000, -0.0000003200000000, 0.0008287600000000 ] - [ 0.0000000900000000, 0.0000000800000000, 0.0008290100000000 ] - [ 0.0000022300000000, -0.0000001300000000, 0.0013063500000000 ] - [ -0.0000006700000000, -0.0000001400000000, 0.0013063100000000 ] - [ 0.0000001900000000, 0.0000003800000000, 0.0013061200000000 ] - [ 0.0000001800000000, -0.0000005900000000, 0.0013065700000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000100000000, -0.0000000100000000, -0.0001912200000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0001912200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001916100000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0001912200000000 ] - [ -0.0000022900000000, 0.0000013200000000, 0.0003118700000000 ] - [ 0.0000022900000000, 0.0000013200000000, 0.0003118700000000 ] - [ 0.0000000000000000, -0.0000026400000000, 0.0003118700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003146100000000 ] - [ 0.0000470700000000, 0.0000271800000000, 0.0000590300000000 ] - [ -0.0000470700000000, 0.0000271800000000, 0.0000590300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002773800000000 ] - [ 0.0000000000000000, -0.0000543500000000, 0.0000590300000000 ] - [ 0.0000003500000000, 0.0000002000000000, -0.0001413200000000 ] - [ -0.0000003500000000, 0.0000002000000000, -0.0001413200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001412500000000 ] - [ 0.0000000000000000, -0.0000004000000000, -0.0001413200000000 ] - [ -0.0000103700000000, -0.0000059900000000, -0.0001012100000000 ] - [ 0.0000103700000000, -0.0000059900000000, -0.0001012100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000917500000000 ] - [ 0.0000000000000000, 0.0000119700000000, -0.0001012100000000 ] - [ -0.0000001800000000, 0.0000001100000000, -0.0004662700000000 ] - [ 0.0000001800000000, 0.0000001100000000, -0.0004662700000000 ] - [ 0.0000000000000000, -0.0000002100000000, -0.0004662700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004658800000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0001712200000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0001712200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001709400000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0001712200000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0000524100000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0000524100000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0000524100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000518500000000 ] - [ -0.0000026700000000, 0.0000015400000000, 0.0001104400000000 ] - [ 0.0000026700000000, 0.0000015400000000, 0.0001104400000000 ] - [ 0.0000000000000000, -0.0000030800000000, 0.0001104400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000607000000000 ] - [ 0.0077921300000000, 0.0044987900000000, 0.0084752500000000 ] - [ -0.0077921300000000, 0.0044987900000000, 0.0084752500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024562700000000 ] - [ 0.0000000000000000, -0.0089975800000000, 0.0084752500000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0010712500000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0010712500000000 ] - [ 0.0000000000000000, -0.0000002500000000, -0.0010712500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010430700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008902900000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0008912100000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0008912100000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0008912100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012861400000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0012855900000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0012855900000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0012855900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0360500100000000 ] - [ 0.0000000000000000, -0.0001331700000000, -0.0010778600000000 ] - [ 0.0001153300000000, 0.0000665800000000, -0.0010778600000000 ] - [ -0.0001153300000000, 0.0000665800000000, -0.0010778600000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0007299600000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0007299600000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0007299600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007302800000000 ] - [ 0.0000011500000000, 0.0000006600000000, -0.0006554500000000 ] - [ -0.0000011500000000, 0.0000006600000000, -0.0006554500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006560400000000 ] - [ 0.0000000000000000, -0.0000013200000000, -0.0006554500000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0009746600000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0009746600000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0009746600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009742000000000 ] - [ 0.0000000800000000, -0.0000000400000000, -0.0009345600000000 ] - [ -0.0000000800000000, -0.0000000400000000, -0.0009345600000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0009345600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009348400000000 ] - [ -0.0000317200000000, -0.0000183100000000, -0.0007981400000000 ] - [ 0.0000317200000000, -0.0000183100000000, -0.0007981400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008553500000000 ] - [ 0.0000000000000000, 0.0000366200000000, -0.0007981400000000 ] - [ 0.0034839400000000, -0.0020114500000000, 0.0027577700000000 ] - [ -0.0034839400000000, -0.0020114500000000, 0.0027577700000000 ] - [ 0.0000000000000000, 0.0040229000000000, 0.0027577700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019308200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011670800000000 ] - [ 0.0000000000000000, -0.0001890700000000, 0.0012976000000000 ] - [ 0.0001637400000000, 0.0000945400000000, 0.0012976000000000 ] - [ -0.0001637400000000, 0.0000945400000000, 0.0012976000000000 ] - [ 0.0000001800000000, 0.0000001000000000, -0.0011053700000000 ] - [ -0.0000001800000000, 0.0000001000000000, -0.0011053700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011055400000000 ] - [ 0.0000000000000000, -0.0000002100000000, -0.0011053700000000 ] - [ -0.0006035900000000, 0.0003484800000000, -0.0001077100000000 ] - [ 0.0006035900000000, 0.0003484800000000, -0.0001077100000000 ] - [ 0.0000000000000000, -0.0006969600000000, -0.0001077100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008674800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007054400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007047100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007047100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007047100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009676900000000 ] - [ 0.0000000000000000, 0.0000359300000000, 0.0011017500000000 ] - [ -0.0000311100000000, -0.0000179600000000, 0.0011017500000000 ] - [ 0.0000311100000000, -0.0000179600000000, 0.0011017500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011203100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011217400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011217400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011217400000000 ] - [ 0.0000000300000000, 0.0000000100000000, -0.0009732400000000 ] - [ -0.0000000300000000, 0.0000000100000000, -0.0009732400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009734600000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0009732400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009468300000000 ] - [ 0.0000000000000000, 0.0000049700000000, 0.0009501600000000 ] - [ -0.0000043000000000, -0.0000024800000000, 0.0009501600000000 ] - [ 0.0000043000000000, -0.0000024800000000, 0.0009501600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008913100000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0008929500000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0008929500000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0008929500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013747700000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0013685400000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0013685400000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0013685400000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000001300000000, 0.0000000700000000, 0.0000619200000000 ] - [ -0.0000001300000000, 0.0000000700000000, 0.0000619200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000622900000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0000619200000000 ] - [ 0.0000022700000000, -0.0000013100000000, 0.0005662300000000 ] - [ -0.0000022700000000, -0.0000013100000000, 0.0005662300000000 ] - [ 0.0000000000000000, 0.0000026200000000, 0.0005662300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005633900000000 ] - [ -0.0000458400000000, -0.0000264700000000, 0.0000301100000000 ] - [ 0.0000458400000000, -0.0000264700000000, 0.0000301100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003581400000000 ] - [ 0.0000000000000000, 0.0000529300000000, 0.0000301100000000 ] - [ -0.0000003600000000, -0.0000002100000000, 0.0001114500000000 ] - [ 0.0000003600000000, -0.0000002100000000, 0.0001114500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001113700000000 ] - [ 0.0000000000000000, 0.0000004100000000, 0.0001114500000000 ] - [ 0.0000100700000000, 0.0000058100000000, 0.0001558600000000 ] - [ -0.0000100700000000, 0.0000058100000000, 0.0001558600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001467300000000 ] - [ 0.0000000000000000, -0.0000116300000000, 0.0001558600000000 ] - [ 0.0000001100000000, -0.0000000700000000, -0.0002130800000000 ] - [ -0.0000001100000000, -0.0000000700000000, -0.0002130800000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0002130800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002135100000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0000806300000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0000806300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000804000000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0000806300000000 ] - [ -0.0000000300000000, 0.0000000100000000, 0.0002007400000000 ] - [ 0.0000000300000000, 0.0000000100000000, 0.0002007400000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0002007400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002002600000000 ] - [ 0.0000025000000000, -0.0000014400000000, 0.0003428400000000 ] - [ -0.0000025000000000, -0.0000014400000000, 0.0003428400000000 ] - [ 0.0000000000000000, 0.0000028900000000, 0.0003428400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003931600000000 ] - [ -0.0080343100000000, -0.0046386100000000, -0.0095841300000000 ] - [ 0.0080343100000000, -0.0046386100000000, -0.0095841300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034786000000000 ] - [ 0.0000000000000000, 0.0092772200000000, -0.0095841300000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0011876200000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0011876200000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0011876200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012152600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007653700000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0007644300000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0007644300000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0007644300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011583200000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0011589600000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0011589600000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0011589600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0378681300000000 ] - [ 0.0000000000000000, 0.0001262500000000, 0.0024383700000000 ] - [ -0.0001093300000000, -0.0000631200000000, 0.0024383700000000 ] - [ 0.0001093300000000, -0.0000631200000000, 0.0024383700000000 ] - [ 0.0000000800000000, -0.0000000400000000, -0.0008571200000000 ] - [ -0.0000000800000000, -0.0000000400000000, -0.0008571200000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0008571200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008568600000000 ] - [ -0.0000015000000000, -0.0000008600000000, -0.0007824100000000 ] - [ 0.0000015000000000, -0.0000008600000000, -0.0007824100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007814000000000 ] - [ 0.0000000000000000, 0.0000017300000000, -0.0007824100000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0011016800000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0011016800000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0011016800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011014800000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0010611900000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0010611900000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0010611900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010610200000000 ] - [ 0.0000319400000000, 0.0000184400000000, -0.0009508800000000 ] - [ -0.0000319400000000, 0.0000184400000000, -0.0009508800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008930400000000 ] - [ 0.0000000000000000, -0.0000368800000000, -0.0009508800000000 ] - [ -0.0035355500000000, 0.0020412500000000, -0.0047282100000000 ] - [ 0.0035355500000000, 0.0020412500000000, -0.0047282100000000 ] - [ 0.0000000000000000, -0.0040825000000000, -0.0047282100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000241600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012142600000000 ] - [ 0.0000000000000000, 0.0001841500000000, 0.0010877600000000 ] - [ -0.0001594800000000, -0.0000920800000000, 0.0010877600000000 ] - [ 0.0001594800000000, -0.0000920800000000, 0.0010877600000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0012328800000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0012328800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012325800000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0012328800000000 ] - [ 0.0005841300000000, -0.0003372500000000, -0.0014103900000000 ] - [ -0.0005841300000000, -0.0003372500000000, -0.0014103900000000 ] - [ 0.0000000000000000, 0.0006744900000000, -0.0014103900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006753700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005774100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005780000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005780000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005780000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010191700000000 ] - [ 0.0000000000000000, -0.0000359200000000, 0.0008843800000000 ] - [ 0.0000311100000000, 0.0000179600000000, 0.0008843800000000 ] - [ -0.0000311100000000, 0.0000179600000000, 0.0008843800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009956400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0009942600000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0009942600000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0009942600000000 ] - [ -0.0000000400000000, -0.0000000300000000, -0.0010988200000000 ] - [ 0.0000000400000000, -0.0000000300000000, -0.0010988200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010986000000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0010988200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008251900000000 ] - [ 0.0000000000000000, -0.0000048200000000, 0.0008218300000000 ] - [ 0.0000041800000000, 0.0000024100000000, 0.0008218300000000 ] - [ -0.0000041800000000, 0.0000024100000000, 0.0008218300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007669900000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0007655100000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0007655100000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0007655100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012383800000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0012447800000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0012447800000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0012447800000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002272100000000, 0.0000131100000000, -0.0000722700000000 ] - [ -0.0009417000000000, 0.0000060600000000, -0.0000691400000000 ] - [ 0.0057062200000000, -0.0031398800000000, -0.0060743600000000 ] - [ 0.0059670600000000, 0.0033385600000000, 0.0062224600000000 ] - [ -0.0000000900000000, -0.0000001100000000, 0.0004398900000000 ] - [ 0.0000002500000000, -0.0000001100000000, 0.0004399000000000 ] - [ -0.0000002500000000, -0.0000003500000000, 0.0004398700000000 ] - [ -0.0000002700000000, 0.0000002300000000, 0.0004398800000000 ] - [ 0.0000000500000000, -0.0000000200000000, 0.0000436000000000 ] - [ 0.0000004900000000, 0.0000000100000000, 0.0000436100000000 ] - [ -0.0000000400000000, 0.0000000800000000, 0.0000434800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000438100000000 ] - [ -0.0000238600000000, 0.0000002100000000, -0.0000150900000000 ] - [ -0.0002367100000000, -0.0000000800000000, -0.0000141500000000 ] - [ -0.0000043400000000, -0.0000109600000000, -0.0000137700000000 ] - [ -0.0000053300000000, 0.0000109800000000, -0.0000156000000000 ] - [ 0.0000007000000000, -0.0000000200000000, 0.0000281800000000 ] - [ -0.0000015100000000, -0.0000000500000000, 0.0000281700000000 ] - [ 0.0000008900000000, -0.0000000700000000, 0.0000273400000000 ] - [ 0.0000008400000000, 0.0000001500000000, 0.0000291100000000 ] - [ 0.0000044600000000, 0.0000000900000000, -0.0003386200000000 ] - [ -0.0000036000000000, 0.0000000500000000, -0.0003386400000000 ] - [ 0.0000002300000000, 0.0000021800000000, -0.0003371200000000 ] - [ 0.0000001500000000, -0.0000021800000000, -0.0003401000000000 ] - [ 0.0001408400000000, -0.0000000100000000, -0.0000444100000000 ] - [ -0.0001108000000000, -0.0000000900000000, -0.0000444900000000 ] - [ -0.0000123100000000, 0.0000884700000000, -0.0001376300000000 ] - [ -0.0000124700000000, -0.0000884700000000, 0.0000486000000000 ] - [ 0.0000001600000000, -0.0000000200000000, 0.0000750100000000 ] - [ -0.0000004100000000, -0.0000000300000000, 0.0000750100000000 ] - [ -0.0000007800000000, -0.0000002500000000, 0.0000750400000000 ] - [ -0.0000007900000000, 0.0000001700000000, 0.0000750000000000 ] - [ 0.0000002200000000, -0.0000001300000000, 0.0002275800000000 ] - [ -0.0000002700000000, -0.0000001400000000, 0.0002275900000000 ] - [ -0.0000002700000000, -0.0000000900000000, 0.0002275900000000 ] - [ -0.0000002700000000, -0.0000000900000000, 0.0002275600000000 ] - [ -0.0000003800000000, 0.0000000800000000, -0.0005068600000000 ] - [ -0.0000007700000000, 0.0000000500000000, -0.0005069100000000 ] - [ 0.0000003400000000, -0.0000003100000000, -0.0005067300000000 ] - [ 0.0000003000000000, 0.0000005000000000, -0.0005070400000000 ] - [ 0.0000003900000000, -0.0000001300000000, -0.0011295000000000 ] - [ 0.0000013700000000, -0.0000001100000000, -0.0011295600000000 ] - [ 0.0000001300000000, -0.0000008300000000, -0.0011291900000000 ] - [ 0.0000001200000000, 0.0000005900000000, -0.0011298800000000 ] - [ 0.0000055200000000, 0.0000363300000000, 0.0008400300000000 ] - [ 0.0000055200000000, -0.0000361200000000, 0.0008145300000000 ] - [ 0.0000682600000000, 0.0000001600000000, 0.0008274800000000 ] - [ -0.0000880400000000, 0.0000001800000000, 0.0008273000000000 ] - [ 0.0018190500000000, -0.0022199300000000, 0.0047447100000000 ] - [ 0.0018238000000000, 0.0021977900000000, -0.0022742500000000 ] - [ -0.0020043500000000, -0.0000056500000000, 0.0012161900000000 ] - [ -0.0007196200000000, -0.0000047900000000, 0.0012203800000000 ] - [ 0.0000001600000000, 0.0000000000000000, 0.0006846400000000 ] - [ 0.0000001300000000, 0.0000002900000000, 0.0006847600000000 ] - [ -0.0000001000000000, 0.0000001400000000, 0.0006847200000000 ] - [ -0.0000006300000000, 0.0000001500000000, 0.0006847000000000 ] - [ -0.0273275100000000, -0.0001857800000000, -0.0010600500000000 ] - [ 0.0106264200000000, -0.0000059400000000, -0.0007972800000000 ] - [ 0.0019849400000000, -0.0049798000000000, -0.0006795300000000 ] - [ 0.0019950300000000, 0.0049920900000000, -0.0009072000000000 ] - [ -0.0000006500000000, 0.0000001100000000, -0.0007190500000000 ] - [ -0.0000005500000000, 0.0000001100000000, -0.0007190500000000 ] - [ -0.0000003900000000, -0.0000000200000000, -0.0007189400000000 ] - [ -0.0000004100000000, 0.0000002800000000, -0.0007191500000000 ] - [ 0.0000324500000000, -0.0000003900000000, -0.0010383600000000 ] - [ 0.0000275100000000, -0.0000006100000000, -0.0010388200000000 ] - [ -0.0000473500000000, -0.0000438400000000, -0.0008765300000000 ] - [ -0.0000475900000000, 0.0000427200000000, -0.0012003200000000 ] - [ 0.0000319300000000, 0.0000000100000000, -0.0009980000000000 ] - [ 0.0000276500000000, 0.0000003200000000, -0.0009980300000000 ] - [ -0.0000477200000000, -0.0000440500000000, -0.0010414800000000 ] - [ -0.0000472900000000, 0.0000427200000000, -0.0009553600000000 ] - [ -0.0000004700000000, -0.0000000200000000, -0.0008745900000000 ] - [ -0.0000007700000000, -0.0000000400000000, -0.0008746300000000 ] - [ -0.0000001900000000, -0.0000001600000000, -0.0008746100000000 ] - [ -0.0000002200000000, 0.0000001400000000, -0.0008746300000000 ] - [ 0.0000013200000000, 0.0000000500000000, -0.0009537500000000 ] - [ 0.0000003500000000, 0.0000000700000000, -0.0009537700000000 ] - [ 0.0000010300000000, 0.0000004700000000, -0.0009537400000000 ] - [ 0.0000010200000000, -0.0000003100000000, -0.0009538000000000 ] - [ -0.0000005800000000, 0.0000003100000000, 0.0011914900000000 ] - [ -0.0000005400000000, -0.0000000200000000, 0.0011914400000000 ] - [ -0.0000002700000000, 0.0000001500000000, 0.0011914300000000 ] - [ -0.0000001400000000, 0.0000001200000000, 0.0011914500000000 ] - [ -0.0000004300000000, 0.0000002100000000, -0.0011692800000000 ] - [ 0.0000000000000000, 0.0000002300000000, -0.0011693100000000 ] - [ -0.0000002000000000, 0.0000001000000000, -0.0011692800000000 ] - [ -0.0000002200000000, 0.0000003400000000, -0.0011692300000000 ] - [ 0.0000003900000000, -0.0000000400000000, -0.0007697600000000 ] - [ 0.0000005100000000, -0.0000000500000000, -0.0007697700000000 ] - [ 0.0000002300000000, -0.0000002300000000, -0.0007696800000000 ] - [ 0.0000002400000000, 0.0000001200000000, -0.0007697600000000 ] - [ 0.0000001300000000, -0.0000006400000000, 0.0006422300000000 ] - [ -0.0000000800000000, 0.0000004600000000, 0.0006396000000000 ] - [ -0.0000009300000000, 0.0000000700000000, 0.0006409500000000 ] - [ 0.0000014600000000, -0.0000000900000000, 0.0006408200000000 ] - [ 0.0000001500000000, 0.0000001500000000, 0.0009926400000000 ] - [ 0.0000001700000000, -0.0000004100000000, 0.0009925800000000 ] - [ 0.0000006300000000, -0.0000001200000000, 0.0009926200000000 ] - [ 0.0000003500000000, -0.0000000400000000, 0.0009923500000000 ] - [ 0.0006059200000000, -0.0003519600000000, 0.0004539700000000 ] - [ 0.0006001800000000, 0.0003468200000000, 0.0016479800000000 ] - [ -0.0000020900000000, -0.0000001400000000, 0.0010581400000000 ] - [ -0.0000157800000000, -0.0000000800000000, 0.0010584300000000 ] - [ 0.0000005100000000, 0.0000003600000000, -0.0010364000000000 ] - [ -0.0000012000000000, 0.0000003600000000, -0.0010363400000000 ] - [ -0.0000005600000000, 0.0000010100000000, -0.0010405700000000 ] - [ -0.0000005700000000, -0.0000002700000000, -0.0010321300000000 ] - [ 0.0000005400000000, -0.0000008600000000, 0.0008853700000000 ] - [ 0.0000005000000000, 0.0000011600000000, 0.0008857200000000 ] - [ -0.0000012300000000, 0.0000001200000000, 0.0008854900000000 ] - [ -0.0000029100000000, 0.0000001100000000, 0.0008854400000000 ] - [ 0.0000006400000000, -0.0000003200000000, 0.0008287300000000 ] - [ 0.0000006600000000, 0.0000000900000000, 0.0008286600000000 ] - [ 0.0000003000000000, -0.0000001200000000, 0.0008287100000000 ] - [ -0.0000003100000000, -0.0000001300000000, 0.0008287200000000 ] - [ 0.0000001500000000, 0.0000000900000000, 0.0013062300000000 ] - [ 0.0000001800000000, -0.0000003700000000, 0.0013061500000000 ] - [ 0.0000005800000000, -0.0000001100000000, 0.0013062000000000 ] - [ 0.0000002100000000, -0.0000001100000000, 0.0013062000000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0092920300000000, 0.0090149900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029051300000000 ] - [ -0.0080471300000000, 0.0046460200000000, 0.0090149900000000 ] - [ 0.0080471300000000, 0.0046460200000000, 0.0090149900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003139700000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0003140500000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0003140500000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0003140500000000 ] - [ 0.0000000000000000, -0.0000004400000000, -0.0000819700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000819100000000 ] - [ -0.0000003800000000, 0.0000002200000000, -0.0000819700000000 ] - [ 0.0000003800000000, 0.0000002200000000, -0.0000819700000000 ] - [ 0.0000000000000000, -0.0000526800000000, -0.0000004600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003292500000000 ] - [ -0.0000456200000000, 0.0000263400000000, -0.0000004600000000 ] - [ 0.0000456200000000, 0.0000263400000000, -0.0000004600000000 ] - [ 0.0000000000000000, 0.0000117100000000, -0.0000996000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000903900000000 ] - [ 0.0000101400000000, -0.0000058600000000, -0.0000996000000000 ] - [ -0.0000101400000000, -0.0000058600000000, -0.0000996000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004664600000000 ] - [ 0.0000000000000000, 0.0000004400000000, -0.0004641600000000 ] - [ -0.0000003800000000, -0.0000002200000000, -0.0004641600000000 ] - [ 0.0000003800000000, -0.0000002200000000, -0.0004641600000000 ] - [ 0.0000000000000000, -0.0000707800000000, -0.0001782800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001550300000000 ] - [ -0.0000613000000000, 0.0000353900000000, -0.0001782800000000 ] - [ 0.0000613000000000, 0.0000353900000000, -0.0001782800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000497400000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0000512200000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0000512200000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0000512200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001022800000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001021600000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0001021600000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0001021600000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0006329200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006333500000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0006329200000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0006329200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010688900000000 ] - [ 0.0000000000000000, 0.0000048600000000, -0.0010656300000000 ] - [ -0.0000042100000000, -0.0000024300000000, -0.0010656300000000 ] - [ 0.0000042100000000, -0.0000024300000000, -0.0010656300000000 ] - [ 0.0000132700000000, -0.0000076600000000, 0.0008710000000000 ] - [ -0.0000132700000000, -0.0000076600000000, 0.0008710000000000 ] - [ 0.0000000000000000, 0.0000153300000000, 0.0008710000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009460400000000 ] - [ 0.0035343800000000, -0.0020405800000000, 0.0049970100000000 ] - [ -0.0035343800000000, -0.0020405800000000, 0.0049970100000000 ] - [ 0.0000000000000000, 0.0040811500000000, 0.0049970100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002457800000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0007477700000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0007477700000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0007477700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007474500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0379620000000000 ] - [ 0.0000000000000000, -0.0001280100000000, -0.0025497200000000 ] - [ 0.0001108600000000, 0.0000640100000000, -0.0025497200000000 ] - [ -0.0001108600000000, 0.0000640100000000, -0.0025497200000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0006559200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006562800000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0006559200000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0006559200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010626200000000 ] - [ 0.0000000000000000, 0.0000496000000000, -0.0009338400000000 ] - [ -0.0000429500000000, -0.0000248000000000, -0.0009338400000000 ] - [ 0.0000429500000000, -0.0000248000000000, -0.0009338400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010206000000000 ] - [ 0.0000000000000000, -0.0001845300000000, -0.0008938700000000 ] - [ 0.0001598100000000, 0.0000922700000000, -0.0008938700000000 ] - [ -0.0001598100000000, 0.0000922700000000, -0.0008938700000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0008118800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008124700000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0008118800000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0008118800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008905000000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0008911300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0008911300000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0008911300000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0012541700000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0012541700000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0012541700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012539400000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0011066400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011064700000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0011066400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0011066400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007077200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007063200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007063200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007063200000000 ] - [ 0.0000012000000000, -0.0000006900000000, 0.0007038800000000 ] - [ -0.0000012000000000, -0.0000006900000000, 0.0007038800000000 ] - [ 0.0000000000000000, 0.0000013800000000, 0.0007038800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007027500000000 ] - [ 0.0000000400000000, -0.0000000300000000, 0.0010555500000000 ] - [ -0.0000000400000000, -0.0000000300000000, 0.0010555500000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0010555500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010552700000000 ] - [ -0.0005872300000000, 0.0003390400000000, 0.0017006200000000 ] - [ 0.0005872300000000, 0.0003390400000000, 0.0017006200000000 ] - [ 0.0000000000000000, -0.0006780800000000, 0.0017006200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009623300000000 ] - [ 0.0000000000000000, 0.0000008000000000, -0.0009737200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009742300000000 ] - [ 0.0000007000000000, -0.0000004000000000, -0.0009737200000000 ] - [ -0.0000007000000000, -0.0000004000000000, -0.0009737200000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0009430400000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0009430400000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0009430400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009707600000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0008916700000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0008916700000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0008916700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008913800000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0013687900000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0013687900000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0013687900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013686500000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0090120300000000, -0.0090486800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0030255400000000 ] - [ 0.0078046500000000, -0.0045060200000000, -0.0090486800000000 ] - [ -0.0078046500000000, -0.0045060200000000, -0.0090486800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005667000000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0005665100000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0005665100000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0005665100000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0001700500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001699600000000 ] - [ 0.0000003200000000, -0.0000001800000000, 0.0001700500000000 ] - [ -0.0000003200000000, -0.0000001800000000, 0.0001700500000000 ] - [ 0.0000000000000000, 0.0000540800000000, -0.0000305500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003065900000000 ] - [ 0.0000468400000000, -0.0000270400000000, -0.0000305500000000 ] - [ -0.0000468400000000, -0.0000270400000000, -0.0000305500000000 ] - [ 0.0000000000000000, -0.0000119600000000, 0.0001568600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001473500000000 ] - [ -0.0000103600000000, 0.0000059800000000, 0.0001568600000000 ] - [ 0.0000103600000000, 0.0000059800000000, 0.0001568600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002106000000000 ] - [ 0.0000000000000000, -0.0000003500000000, -0.0002126900000000 ] - [ 0.0000003000000000, 0.0000001800000000, -0.0002126900000000 ] - [ -0.0000003000000000, 0.0000001800000000, -0.0002126900000000 ] - [ 0.0000000000000000, 0.0000702000000000, 0.0000901100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000669100000000 ] - [ 0.0000607900000000, -0.0000351000000000, 0.0000901100000000 ] - [ -0.0000607900000000, -0.0000351000000000, 0.0000901100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002004500000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0002020900000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0002020900000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0002020900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003537800000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003537100000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0003537100000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0003537100000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0003804800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003801000000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0003804800000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0003804800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011898200000000 ] - [ 0.0000000000000000, -0.0000049600000000, -0.0011931100000000 ] - [ 0.0000043000000000, 0.0000024800000000, -0.0011931100000000 ] - [ -0.0000043000000000, 0.0000024800000000, -0.0011931100000000 ] - [ -0.0000132200000000, 0.0000076300000000, 0.0007824500000000 ] - [ 0.0000132200000000, 0.0000076300000000, 0.0007824500000000 ] - [ 0.0000000000000000, -0.0000152600000000, 0.0007824500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007079100000000 ] - [ -0.0034826600000000, 0.0020107100000000, -0.0024909300000000 ] - [ 0.0034826600000000, 0.0020107100000000, -0.0024909300000000 ] - [ 0.0000000000000000, -0.0040214300000000, -0.0024909300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021963700000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0006206100000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0006206100000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0006206100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006209200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0359280700000000 ] - [ 0.0000000000000000, 0.0001348400000000, 0.0009725600000000 ] - [ -0.0001167700000000, -0.0000674200000000, 0.0009725600000000 ] - [ 0.0001167700000000, -0.0000674200000000, 0.0009725600000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0007816000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007813000000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007816000000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007816000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010143700000000 ] - [ 0.0000000000000000, -0.0000495700000000, -0.0011425700000000 ] - [ 0.0000429300000000, 0.0000247800000000, -0.0011425700000000 ] - [ -0.0000429300000000, 0.0000247800000000, -0.0011425700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009725100000000 ] - [ 0.0000000000000000, 0.0001894000000000, -0.0011031700000000 ] - [ -0.0001640200000000, -0.0000947000000000, -0.0011031700000000 ] - [ 0.0001640200000000, -0.0000947000000000, -0.0011031700000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0009368500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009363800000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0009368500000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0009368500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010161700000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0010156500000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0010156500000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0010156500000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0011277100000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0011277100000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0011277100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011280500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012315500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012318900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012315500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012315500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008315100000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0008328000000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0008328000000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0008328000000000 ] - [ -0.0000009100000000, 0.0000005300000000, 0.0005770500000000 ] - [ 0.0000009100000000, 0.0000005300000000, 0.0005770500000000 ] - [ 0.0000000000000000, -0.0000010500000000, 0.0005770500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005777800000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0009285900000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0009285900000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0009285900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009281400000000 ] - [ 0.0006067800000000, -0.0003503200000000, 0.0003921700000000 ] - [ -0.0006067800000000, -0.0003503200000000, 0.0003921700000000 ] - [ 0.0000000000000000, 0.0007006500000000, 0.0003921700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011554200000000 ] - [ 0.0000000000000000, -0.0000007800000000, -0.0010981600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010977400000000 ] - [ -0.0000006700000000, 0.0000003900000000, -0.0010981600000000 ] - [ 0.0000006700000000, 0.0000003900000000, -0.0010981600000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0008270500000000 ] - [ -0.0000002000000000, -0.0000001100000000, 0.0008270500000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0008270500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007987200000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0007646600000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0007646600000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0007646600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007649500000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0012423700000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0012423700000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0012423700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012425600000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000000700000000, -0.0000000600000000, -0.0000638000000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0000638100000000 ] - [ 0.0000007600000000, 0.0000004400000000, -0.0000638100000000 ] - [ 0.0000007200000000, -0.0000005600000000, -0.0000638000000000 ] - [ 0.0002265200000000, -0.0000132400000000, 0.0004313700000000 ] - [ -0.0009417200000000, -0.0000062500000000, 0.0004345300000000 ] - [ 0.0059714400000000, -0.0033416300000000, 0.0067298100000000 ] - [ 0.0057103500000000, 0.0031425300000000, -0.0055742400000000 ] - [ 0.0000001400000000, -0.0000000200000000, 0.0000435800000000 ] - [ -0.0000005000000000, 0.0000000100000000, 0.0000436000000000 ] - [ -0.0000008700000000, -0.0000001700000000, 0.0000436000000000 ] - [ -0.0000008500000000, 0.0000002600000000, 0.0000436700000000 ] - [ 0.0000001900000000, -0.0000000700000000, -0.0000141200000000 ] - [ -0.0000003600000000, -0.0000000200000000, -0.0000141100000000 ] - [ -0.0000003400000000, 0.0000000500000000, -0.0000141000000000 ] - [ -0.0000003100000000, -0.0000000100000000, -0.0000140800000000 ] - [ -0.0000001700000000, -0.0000000100000000, 0.0000281700000000 ] - [ 0.0000000900000000, -0.0000000300000000, 0.0000281600000000 ] - [ -0.0000003400000000, -0.0000002500000000, 0.0000281900000000 ] - [ -0.0000004100000000, 0.0000003000000000, 0.0000282000000000 ] - [ 0.0000007500000000, 0.0000001100000000, -0.0003386400000000 ] - [ -0.0000014300000000, 0.0000000700000000, -0.0003386600000000 ] - [ 0.0000009800000000, -0.0000001300000000, -0.0003378200000000 ] - [ 0.0000008800000000, 0.0000000900000000, -0.0003394100000000 ] - [ -0.0000001700000000, -0.0000000900000000, -0.0000444600000000 ] - [ 0.0000000900000000, -0.0000000100000000, -0.0000445000000000 ] - [ -0.0000004000000000, -0.0000003600000000, -0.0000444300000000 ] - [ -0.0000002600000000, 0.0000001200000000, -0.0000445500000000 ] - [ -0.0000237800000000, -0.0000003000000000, 0.0000740100000000 ] - [ -0.0002372100000000, 0.0000000300000000, 0.0000749500000000 ] - [ -0.0000052400000000, -0.0000110000000000, 0.0000731400000000 ] - [ -0.0000042500000000, 0.0000109400000000, 0.0000756200000000 ] - [ 0.0001407400000000, -0.0000002100000000, 0.0002276000000000 ] - [ -0.0001106600000000, -0.0000000800000000, 0.0002275700000000 ] - [ -0.0000124800000000, 0.0000881800000000, 0.0003205400000000 ] - [ -0.0000122100000000, -0.0000885900000000, 0.0001345000000000 ] - [ 0.0000043700000000, 0.0000000700000000, -0.0005069000000000 ] - [ -0.0000037600000000, 0.0000000500000000, -0.0005069500000000 ] - [ 0.0000000900000000, 0.0000023000000000, -0.0005084100000000 ] - [ 0.0000000600000000, -0.0000020900000000, -0.0005054100000000 ] - [ -0.0000001100000000, -0.0000001200000000, -0.0011295100000000 ] - [ -0.0000000400000000, -0.0000001000000000, -0.0011295700000000 ] - [ 0.0000001200000000, -0.0000002600000000, -0.0011295800000000 ] - [ 0.0000001200000000, 0.0000000000000000, -0.0011294700000000 ] - [ -0.0000005600000000, -0.0000000300000000, 0.0008273800000000 ] - [ -0.0000005600000000, 0.0000002900000000, 0.0008272300000000 ] - [ -0.0000001400000000, 0.0000001300000000, 0.0008273700000000 ] - [ -0.0000002800000000, 0.0000001400000000, 0.0008272600000000 ] - [ 0.0000001300000000, 0.0000002800000000, 0.0012217300000000 ] - [ 0.0000001200000000, -0.0000000200000000, 0.0012218500000000 ] - [ -0.0000006500000000, 0.0000001700000000, 0.0012217600000000 ] - [ -0.0000001300000000, 0.0000001400000000, 0.0012217700000000 ] - [ -0.0000003300000000, 0.0000006700000000, 0.0006860200000000 ] - [ -0.0000006000000000, -0.0000004300000000, 0.0006834400000000 ] - [ 0.0000009900000000, 0.0000001400000000, 0.0006846900000000 ] - [ -0.0000014200000000, -0.0000000300000000, 0.0006848000000000 ] - [ -0.0000002800000000, -0.0000002300000000, -0.0007937900000000 ] - [ -0.0000003100000000, -0.0000002300000000, -0.0007938200000000 ] - [ 0.0000000500000000, -0.0000004100000000, -0.0007938000000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0007938300000000 ] - [ -0.0273331800000000, 0.0001861400000000, -0.0009834200000000 ] - [ 0.0106261300000000, 0.0000053400000000, -0.0007225300000000 ] - [ 0.0019945700000000, -0.0049921100000000, -0.0008322600000000 ] - [ 0.0019845400000000, 0.0049799300000000, -0.0006049800000000 ] - [ -0.0000000300000000, -0.0000003200000000, -0.0010384000000000 ] - [ 0.0000002300000000, -0.0000003400000000, -0.0010384300000000 ] - [ 0.0000001700000000, -0.0000004500000000, -0.0010382700000000 ] - [ 0.0000001400000000, -0.0000002300000000, -0.0010384900000000 ] - [ 0.0000000800000000, -0.0000001300000000, -0.0009981000000000 ] - [ -0.0000002100000000, -0.0000001900000000, -0.0009981100000000 ] - [ 0.0000003800000000, -0.0000003300000000, -0.0009980900000000 ] - [ 0.0000003500000000, 0.0000000000000000, -0.0009981000000000 ] - [ 0.0000318400000000, 0.0000000600000000, -0.0008745700000000 ] - [ 0.0000269500000000, 0.0000002300000000, -0.0008750600000000 ] - [ -0.0000480200000000, -0.0000430200000000, -0.0010363500000000 ] - [ -0.0000478300000000, 0.0000434300000000, -0.0007130600000000 ] - [ 0.0000010300000000, 0.0000000600000000, -0.0009537500000000 ] - [ -0.0000007000000000, 0.0000000700000000, -0.0009537700000000 ] - [ -0.0000000500000000, 0.0000007200000000, -0.0009495400000000 ] - [ -0.0000000600000000, -0.0000005600000000, -0.0009580100000000 ] - [ 0.0000001400000000, 0.0000003500000000, 0.0011915000000000 ] - [ 0.0000001800000000, -0.0000000600000000, 0.0011913900000000 ] - [ -0.0000007700000000, 0.0000001600000000, 0.0011914200000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0011914300000000 ] - [ 0.0000314800000000, 0.0000000800000000, -0.0011692200000000 ] - [ 0.0000272300000000, -0.0000002800000000, -0.0011692700000000 ] - [ -0.0000478700000000, -0.0000427800000000, -0.0011264200000000 ] - [ -0.0000483500000000, 0.0000442100000000, -0.0012128300000000 ] - [ 0.0000000800000000, -0.0000000400000000, -0.0007697600000000 ] - [ 0.0000004800000000, -0.0000000500000000, -0.0007697900000000 ] - [ 0.0000002800000000, -0.0000002000000000, -0.0007696800000000 ] - [ 0.0000002900000000, 0.0000000900000000, -0.0007697800000000 ] - [ 0.0000009400000000, 0.0000009200000000, 0.0006406800000000 ] - [ 0.0000009600000000, -0.0000011300000000, 0.0006410200000000 ] - [ -0.0000024300000000, -0.0000001100000000, 0.0006407800000000 ] - [ -0.0000008300000000, -0.0000001000000000, 0.0006407900000000 ] - [ 0.0000059100000000, -0.0000362800000000, 0.0010052700000000 ] - [ 0.0000059500000000, 0.0000360700000000, 0.0009798400000000 ] - [ -0.0000875100000000, -0.0000001600000000, 0.0009926200000000 ] - [ 0.0000686200000000, -0.0000001400000000, 0.0009926800000000 ] - [ -0.0000003200000000, -0.0000000900000000, 0.0010574400000000 ] - [ -0.0000003500000000, 0.0000004000000000, 0.0010574700000000 ] - [ -0.0000001400000000, 0.0000000600000000, 0.0010572100000000 ] - [ 0.0000001100000000, 0.0000001000000000, 0.0010574600000000 ] - [ -0.0000000700000000, 0.0000003800000000, -0.0010363700000000 ] - [ 0.0000009200000000, 0.0000003600000000, -0.0010363200000000 ] - [ -0.0000003300000000, -0.0000003500000000, -0.0010366400000000 ] - [ -0.0000003400000000, 0.0000010800000000, -0.0010360300000000 ] - [ -0.0000002900000000, -0.0000000600000000, 0.0008855200000000 ] - [ -0.0000003200000000, 0.0000003700000000, 0.0008854500000000 ] - [ -0.0000002400000000, 0.0000001200000000, 0.0008854700000000 ] - [ 0.0000000700000000, 0.0000001100000000, 0.0008854100000000 ] - [ 0.0006079300000000, 0.0003530300000000, 0.0002232700000000 ] - [ 0.0006022200000000, -0.0003477900000000, 0.0014210700000000 ] - [ -0.0000153500000000, 0.0000000600000000, 0.0008296300000000 ] - [ -0.0000018400000000, 0.0000001600000000, 0.0008293800000000 ] - [ 0.0018197400000000, 0.0022202300000000, 0.0048297100000000 ] - [ 0.0018245300000000, -0.0021980900000000, -0.0021905600000000 ] - [ -0.0007191800000000, 0.0000048200000000, 0.0013047600000000 ] - [ -0.0020041600000000, 0.0000057100000000, 0.0013005700000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001898000000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0001890600000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0001890600000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0001890600000000 ] - [ 0.0000000000000000, 0.0092962800000000, 0.0095201900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034095800000000 ] - [ 0.0080508200000000, -0.0046481400000000, 0.0095201900000000 ] - [ -0.0080508200000000, -0.0046481400000000, 0.0095201900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000810300000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0000822800000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0000822800000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0000822800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001397800000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0001400500000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0001400500000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0001400500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000976100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0000976800000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0000976800000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0000976800000000 ] - [ 0.0000000000000000, -0.0000117100000000, -0.0004670600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004579100000000 ] - [ -0.0000101400000000, 0.0000058600000000, -0.0004670600000000 ] - [ 0.0000101400000000, 0.0000058600000000, -0.0004670600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001706600000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0001702200000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0001702200000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0001702200000000 ] - [ 0.0000000000000000, 0.0000526100000000, 0.0000894700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002401100000000 ] - [ 0.0000455600000000, -0.0000263100000000, 0.0000894700000000 ] - [ -0.0000455600000000, -0.0000263100000000, 0.0000894700000000 ] - [ 0.0000000000000000, 0.0000707100000000, 0.0000934200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001165100000000 ] - [ 0.0000612400000000, -0.0000353600000000, 0.0000934200000000 ] - [ -0.0000612400000000, -0.0000353600000000, 0.0000934200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006355400000000 ] - [ 0.0000000000000000, -0.0000003700000000, -0.0006330200000000 ] - [ 0.0000003200000000, 0.0000001800000000, -0.0006330200000000 ] - [ -0.0000003200000000, 0.0000001800000000, -0.0006330200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010653000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010656400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010653000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010653000000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0008888200000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0008888200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008885600000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0008888200000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0012835900000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0012835900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012832800000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0012835900000000 ] - [ 0.0000012300000000, 0.0000007100000000, 0.0007466500000000 ] - [ -0.0000012300000000, 0.0000007100000000, 0.0007466500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007456000000000 ] - [ 0.0000000000000000, -0.0000014200000000, 0.0007466500000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0007297300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007298700000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0007297300000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0007297300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0378944500000000 ] - [ 0.0000000000000000, 0.0001276400000000, -0.0024734300000000 ] - [ -0.0001105400000000, -0.0000638200000000, -0.0024734300000000 ] - [ 0.0001105400000000, -0.0000638200000000, -0.0024734300000000 ] - [ 0.0000000000000000, -0.0000001800000000, -0.0009746500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009747700000000 ] - [ -0.0000001500000000, 0.0000000900000000, -0.0009746500000000 ] - [ 0.0000001500000000, 0.0000000900000000, -0.0009746500000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0009341000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009346200000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0009341000000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0009341000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008977900000000 ] - [ 0.0000000000000000, -0.0000495100000000, -0.0007692200000000 ] - [ 0.0000428800000000, 0.0000247600000000, -0.0007692200000000 ] - [ -0.0000428800000000, 0.0000247600000000, -0.0007692200000000 ] - [ 0.0000000000000000, -0.0000007800000000, -0.0008899900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008904500000000 ] - [ -0.0000006700000000, 0.0000003900000000, -0.0008899900000000 ] - [ 0.0000006700000000, 0.0000003900000000, -0.0008899900000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0012531600000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0012531600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012529500000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0012531600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011906400000000 ] - [ 0.0000000000000000, 0.0001848000000000, -0.0010636000000000 ] - [ -0.0001600400000000, -0.0000924000000000, -0.0010636000000000 ] - [ 0.0001600400000000, -0.0000924000000000, -0.0010636000000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0007056900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007054900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007056900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007056900000000 ] - [ -0.0000001800000000, -0.0000001000000000, 0.0006972600000000 ] - [ 0.0000001800000000, -0.0000001000000000, 0.0006972600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007249500000000 ] - [ 0.0000000000000000, 0.0000002000000000, 0.0006972600000000 ] - [ 0.0000132700000000, 0.0000076600000000, 0.0010351700000000 ] - [ -0.0000132700000000, 0.0000076600000000, 0.0010351700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011101800000000 ] - [ 0.0000000000000000, -0.0000153200000000, 0.0010351700000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0011192100000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0011192100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011189700000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0011192100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009748500000000 ] - [ 0.0000000000000000, -0.0000048700000000, -0.0009715100000000 ] - [ 0.0000042200000000, 0.0000024300000000, -0.0009715100000000 ] - [ -0.0000042200000000, 0.0000024300000000, -0.0009715100000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0009471600000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0009471600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009470000000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0009471600000000 ] - [ -0.0005890400000000, -0.0003400800000000, 0.0014724700000000 ] - [ 0.0005890400000000, -0.0003400800000000, 0.0014724700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007320300000000 ] - [ 0.0000000000000000, 0.0006801600000000, 0.0014724700000000 ] - [ 0.0035347300000000, 0.0020407800000000, 0.0050807200000000 ] - [ -0.0035347300000000, 0.0020407800000000, 0.0050807200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003293600000000 ] - [ 0.0000000000000000, -0.0040815500000000, 0.0050807200000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000633800000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0000625300000000 ] - [ 0.0000000400000000, 0.0000000300000000, 0.0000625300000000 ] - [ -0.0000000400000000, 0.0000000300000000, 0.0000625300000000 ] - [ 0.0000000000000000, -0.0090159900000000, -0.0085456200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025217900000000 ] - [ -0.0078080800000000, 0.0045080000000000, -0.0085456200000000 ] - [ 0.0078080800000000, 0.0045080000000000, -0.0085456200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001693300000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0001706500000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0001706500000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0001706500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001124100000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0001125700000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0001125700000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0001125700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001548700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001548200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001548200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001548200000000 ] - [ 0.0000000000000000, 0.0000119900000000, -0.0002103300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002197400000000 ] - [ 0.0000103800000000, -0.0000059900000000, -0.0002103300000000 ] - [ -0.0000103800000000, -0.0000059900000000, -0.0002103300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000820600000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0000816500000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0000816500000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0000816500000000 ] - [ 0.0000000000000000, -0.0000540800000000, 0.0000579300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003959100000000 ] - [ -0.0000468300000000, 0.0000270400000000, 0.0000579300000000 ] - [ 0.0000468300000000, 0.0000270400000000, 0.0000579300000000 ] - [ 0.0000000000000000, -0.0000701800000000, 0.0003619800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003388500000000 ] - [ -0.0000607800000000, 0.0000350900000000, 0.0003619800000000 ] - [ 0.0000607800000000, 0.0000350900000000, 0.0003619800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003788800000000 ] - [ 0.0000000000000000, 0.0000003200000000, -0.0003810200000000 ] - [ -0.0000002800000000, -0.0000001600000000, -0.0003810200000000 ] - [ 0.0000002800000000, -0.0000001600000000, -0.0003810200000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0011925300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011921800000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0011925300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0011925300000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0007639800000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0007639800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007642800000000 ] - [ 0.0000000000000000, 0.0000001100000000, 0.0007639800000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0011580700000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0011580700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011583400000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0011580700000000 ] - [ -0.0000009000000000, -0.0000005200000000, 0.0006211100000000 ] - [ 0.0000009000000000, -0.0000005200000000, 0.0006211100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006218800000000 ] - [ 0.0000000000000000, 0.0000010300000000, 0.0006211100000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0008566300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008565400000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0008566300000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0008566300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0360165200000000 ] - [ 0.0000000000000000, -0.0001345700000000, 0.0010462900000000 ] - [ 0.0001165400000000, 0.0000672800000000, 0.0010462900000000 ] - [ -0.0001165400000000, 0.0000672800000000, 0.0010462900000000 ] - [ 0.0000000000000000, 0.0000001800000000, -0.0011010800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011010300000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0011010800000000 ] - [ -0.0000001600000000, -0.0000000900000000, -0.0011010800000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0010608300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010603400000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0010608300000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0010608300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008511400000000 ] - [ 0.0000000000000000, 0.0000494700000000, -0.0009791300000000 ] - [ -0.0000428500000000, -0.0000247400000000, -0.0009791300000000 ] - [ 0.0000428500000000, -0.0000247400000000, -0.0009791300000000 ] - [ 0.0000000000000000, 0.0000007600000000, -0.0010159300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010154500000000 ] - [ 0.0000006500000000, -0.0000003800000000, -0.0010159300000000 ] - [ -0.0000006500000000, -0.0000003800000000, -0.0010159300000000 ] - [ -0.0000001400000000, -0.0000000800000000, 0.0011277700000000 ] - [ 0.0000001400000000, -0.0000000800000000, 0.0011277700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011280100000000 ] - [ 0.0000000000000000, 0.0000001600000000, 0.0011277700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011440200000000 ] - [ 0.0000000000000000, -0.0001897200000000, -0.0012749300000000 ] - [ 0.0001643000000000, 0.0000948600000000, -0.0012749300000000 ] - [ -0.0001643000000000, 0.0000948600000000, -0.0012749300000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0008324300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008326700000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0008324300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0008324300000000 ] - [ 0.0000002000000000, 0.0000001100000000, 0.0005826800000000 ] - [ -0.0000002000000000, 0.0000001100000000, 0.0005826800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005544000000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0005826800000000 ] - [ -0.0000132100000000, -0.0000076300000000, 0.0009481000000000 ] - [ 0.0000132100000000, -0.0000076300000000, 0.0009481000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008736400000000 ] - [ 0.0000000000000000, 0.0000152500000000, 0.0009481000000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0009939600000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0009939600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009934700000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0009939600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010962600000000 ] - [ 0.0000000000000000, 0.0000049900000000, -0.0010996700000000 ] - [ -0.0000043200000000, -0.0000024900000000, -0.0010996700000000 ] - [ 0.0000043200000000, -0.0000024900000000, -0.0010996700000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0008219700000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0008219700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008221200000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0008219700000000 ] - [ 0.0006086100000000, 0.0003513800000000, 0.0001618000000000 ] - [ -0.0006086100000000, 0.0003513800000000, 0.0001618000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009271100000000 ] - [ 0.0000000000000000, -0.0007027700000000, 0.0001618000000000 ] - [ -0.0034830900000000, -0.0020109600000000, -0.0024068700000000 ] - [ 0.0034830900000000, -0.0020109600000000, -0.0024068700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022808500000000 ] - [ 0.0000000000000000, 0.0040219200000000, -0.0024068700000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000244000000000, 0.0000002300000000, -0.0000648000000000 ] - [ -0.0002363500000000, -0.0000001100000000, -0.0000638500000000 ] - [ -0.0000042200000000, -0.0000114100000000, -0.0000629100000000 ] - [ -0.0000052700000000, 0.0000112700000000, -0.0000659600000000 ] - [ 0.0000002600000000, -0.0000001100000000, 0.0004398600000000 ] - [ -0.0000004500000000, -0.0000001100000000, 0.0004398800000000 ] - [ -0.0000007700000000, -0.0000002500000000, 0.0004398600000000 ] - [ -0.0000007900000000, 0.0000001200000000, 0.0004398300000000 ] - [ -0.0000003100000000, -0.0000000100000000, 0.0000435700000000 ] - [ -0.0000007400000000, 0.0000000100000000, 0.0000435900000000 ] - [ 0.0000003300000000, -0.0000003500000000, 0.0000437200000000 ] - [ 0.0000003700000000, 0.0000004300000000, 0.0000435200000000 ] - [ 0.0000006500000000, -0.0000000900000000, -0.0000141300000000 ] - [ -0.0000015200000000, -0.0000000300000000, -0.0000141400000000 ] - [ 0.0000008300000000, -0.0000000600000000, -0.0000149600000000 ] - [ 0.0000008600000000, 0.0000001400000000, -0.0000132300000000 ] - [ -0.0000000200000000, 0.0000000000000000, 0.0000281500000000 ] - [ 0.0000004800000000, -0.0000000300000000, 0.0000281500000000 ] - [ -0.0000000300000000, 0.0000000500000000, 0.0000279500000000 ] - [ -0.0000001000000000, 0.0000000000000000, 0.0000284100000000 ] - [ 0.0000072000000000, -0.0000000600000000, -0.0003386900000000 ] - [ 0.0000064700000000, 0.0000001500000000, -0.0003384700000000 ] - [ -0.0000207600000000, -0.0000155300000000, -0.0002897100000000 ] - [ -0.0000204500000000, 0.0000157600000000, -0.0003877000000000 ] - [ 0.0002270200000000, 0.0000131300000000, -0.0000529900000000 ] - [ -0.0009407100000000, 0.0000061400000000, -0.0000498200000000 ] - [ 0.0057060600000000, -0.0031399800000000, -0.0060670300000000 ] - [ 0.0059672500000000, 0.0033387000000000, 0.0062539100000000 ] - [ -0.0000025100000000, -0.0000000100000000, 0.0000749700000000 ] - [ 0.0000032300000000, -0.0000000300000000, 0.0000749800000000 ] - [ 0.0000001700000000, -0.0000018000000000, 0.0000731700000000 ] - [ 0.0000001500000000, 0.0000017200000000, 0.0000768100000000 ] - [ -0.0000001700000000, -0.0000001400000000, 0.0002275600000000 ] - [ 0.0000001700000000, -0.0000001500000000, 0.0002275600000000 ] - [ -0.0000003400000000, -0.0000003700000000, 0.0002275500000000 ] - [ -0.0000003300000000, 0.0000002100000000, 0.0002275400000000 ] - [ 0.0000002200000000, 0.0000000800000000, -0.0005068900000000 ] - [ -0.0000000600000000, 0.0000000600000000, -0.0005069500000000 ] - [ 0.0000000900000000, 0.0000001700000000, -0.0005068400000000 ] - [ 0.0000000700000000, 0.0000000200000000, -0.0005070000000000 ] - [ 0.0000003600000000, -0.0000001200000000, -0.0011294300000000 ] - [ 0.0000004800000000, -0.0000001000000000, -0.0011294900000000 ] - [ 0.0000002100000000, -0.0000002800000000, -0.0011293900000000 ] - [ 0.0000002100000000, 0.0000000200000000, -0.0011295000000000 ] - [ 0.0018024500000000, -0.0022313800000000, 0.0043419700000000 ] - [ 0.0018073100000000, 0.0022090000000000, -0.0026607800000000 ] - [ -0.0020405300000000, -0.0000056700000000, 0.0008215800000000 ] - [ -0.0007394700000000, -0.0000048600000000, 0.0008257400000000 ] - [ 0.0006057100000000, -0.0003509000000000, 0.0006215600000000 ] - [ 0.0005999000000000, 0.0003456800000000, 0.0018086500000000 ] - [ -0.0000004200000000, -0.0000001000000000, 0.0012223100000000 ] - [ -0.0000157200000000, -0.0000000500000000, 0.0012226000000000 ] - [ -0.0000002900000000, 0.0000004000000000, 0.0006845400000000 ] - [ -0.0000003100000000, -0.0000001200000000, 0.0006845600000000 ] - [ 0.0000001500000000, 0.0000001400000000, 0.0006845700000000 ] - [ -0.0000001100000000, 0.0000002300000000, 0.0006843300000000 ] - [ 0.0000323700000000, -0.0000000900000000, -0.0007936300000000 ] - [ 0.0000276400000000, 0.0000002700000000, -0.0007936500000000 ] - [ -0.0000476700000000, -0.0000440900000000, -0.0008370400000000 ] - [ -0.0000472600000000, 0.0000426500000000, -0.0007510900000000 ] - [ -0.0000004100000000, 0.0000001100000000, -0.0007189800000000 ] - [ -0.0000001300000000, 0.0000001100000000, -0.0007189900000000 ] - [ -0.0000002600000000, 0.0000000500000000, -0.0007191400000000 ] - [ -0.0000002800000000, 0.0000002200000000, -0.0007188300000000 ] - [ -0.0273590500000000, -0.0001861700000000, -0.0013013200000000 ] - [ 0.0106494900000000, -0.0000060600000000, -0.0010419000000000 ] - [ 0.0019818800000000, -0.0049949600000000, -0.0009167100000000 ] - [ 0.0019919900000000, 0.0050070700000000, -0.0011589000000000 ] - [ 0.0000003300000000, -0.0000001400000000, -0.0009980100000000 ] - [ 0.0000013600000000, -0.0000001900000000, -0.0009980300000000 ] - [ 0.0000001000000000, -0.0000008900000000, -0.0009977200000000 ] - [ 0.0000000800000000, 0.0000005700000000, -0.0009983200000000 ] - [ -0.0000007300000000, -0.0000000300000000, -0.0008745300000000 ] - [ -0.0000006100000000, -0.0000000400000000, -0.0008745800000000 ] - [ -0.0000004700000000, -0.0000001600000000, -0.0008744700000000 ] - [ -0.0000004800000000, 0.0000001300000000, -0.0008746700000000 ] - [ 0.0000004100000000, 0.0000000600000000, -0.0009536800000000 ] - [ 0.0000006800000000, 0.0000000700000000, -0.0009536800000000 ] - [ 0.0000009800000000, 0.0000002500000000, -0.0009537000000000 ] - [ 0.0000009800000000, -0.0000000900000000, -0.0009537000000000 ] - [ 0.0000001500000000, -0.0000000100000000, 0.0011912400000000 ] - [ 0.0000001800000000, 0.0000003000000000, 0.0011914400000000 ] - [ -0.0000000900000000, 0.0000001500000000, 0.0011913000000000 ] - [ -0.0000006100000000, 0.0000001200000000, 0.0011913200000000 ] - [ 0.0000003000000000, 0.0000002100000000, -0.0011692300000000 ] - [ -0.0000008400000000, 0.0000002300000000, -0.0011692600000000 ] - [ -0.0000004500000000, 0.0000006700000000, -0.0011653300000000 ] - [ -0.0000004600000000, -0.0000002200000000, -0.0011730800000000 ] - [ 0.0000012200000000, -0.0000000400000000, -0.0007696900000000 ] - [ 0.0000002900000000, -0.0000000500000000, -0.0007697000000000 ] - [ 0.0000009300000000, 0.0000003100000000, -0.0007696700000000 ] - [ 0.0000009400000000, -0.0000004200000000, -0.0007696600000000 ] - [ 0.0000085000000000, -0.0000295300000000, 0.0006088400000000 ] - [ 0.0000083500000000, 0.0000294500000000, 0.0006725900000000 ] - [ -0.0000426700000000, -0.0000001300000000, 0.0006406400000000 ] - [ 0.0000282800000000, -0.0000001800000000, 0.0006407100000000 ] - [ 0.0000001900000000, 0.0000001300000000, 0.0009925400000000 ] - [ 0.0000002100000000, -0.0000003800000000, 0.0009924800000000 ] - [ 0.0000006300000000, -0.0000001200000000, 0.0009925200000000 ] - [ 0.0000002300000000, -0.0000001100000000, 0.0009924900000000 ] - [ 0.0000005500000000, -0.0000008800000000, 0.0010571600000000 ] - [ 0.0000005200000000, 0.0000011900000000, 0.0010576000000000 ] - [ -0.0000012700000000, 0.0000001300000000, 0.0010573400000000 ] - [ -0.0000028900000000, 0.0000001100000000, 0.0010573600000000 ] - [ -0.0000070300000000, 0.0000002900000000, -0.0010360200000000 ] - [ 0.0001237500000000, 0.0000001500000000, -0.0010366400000000 ] - [ -0.0000158400000000, 0.0000053800000000, -0.0010242300000000 ] - [ -0.0000158100000000, -0.0000048100000000, -0.0010484100000000 ] - [ -0.0000005300000000, 0.0000003300000000, 0.0008854300000000 ] - [ -0.0000005600000000, -0.0000000200000000, 0.0008853200000000 ] - [ -0.0000002400000000, 0.0000001200000000, 0.0008853600000000 ] - [ -0.0000001600000000, 0.0000001100000000, 0.0008853100000000 ] - [ 0.0000001000000000, 0.0000010000000000, 0.0008281800000000 ] - [ -0.0000001200000000, -0.0000011800000000, 0.0008291100000000 ] - [ 0.0000018800000000, 0.0000000700000000, 0.0008287300000000 ] - [ -0.0000014300000000, -0.0000001200000000, 0.0008286000000000 ] - [ 0.0000006400000000, -0.0000003500000000, 0.0013062200000000 ] - [ 0.0000006600000000, 0.0000000600000000, 0.0013059000000000 ] - [ 0.0000003100000000, -0.0000001100000000, 0.0013060700000000 ] - [ -0.0000002900000000, -0.0000001100000000, 0.0013060700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000526500000000, -0.0000503900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003799900000000 ] - [ -0.0000456000000000, 0.0000263300000000, -0.0000503900000000 ] - [ 0.0000456000000000, 0.0000263300000000, -0.0000503900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003146500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003136000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003136000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003136000000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0000823100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000826600000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0000823100000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0000823100000000 ] - [ 0.0000000000000000, 0.0000116700000000, -0.0001419100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001327200000000 ] - [ 0.0000101100000000, -0.0000058400000000, -0.0001419100000000 ] - [ -0.0000101100000000, -0.0000058400000000, -0.0001419100000000 ] - [ 0.0000000000000000, -0.0000004000000000, -0.0000975600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000974700000000 ] - [ -0.0000003500000000, 0.0000002000000000, -0.0000975600000000 ] - [ 0.0000003500000000, 0.0000002000000000, -0.0000975600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003425300000000 ] - [ 0.0000000000000000, -0.0001831800000000, -0.0005107600000000 ] - [ 0.0001586400000000, 0.0000915900000000, -0.0005107600000000 ] - [ -0.0001586400000000, 0.0000915900000000, -0.0005107600000000 ] - [ 0.0000000000000000, -0.0093047500000000, 0.0090371400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029058600000000 ] - [ -0.0080581500000000, 0.0046523700000000, 0.0090371400000000 ] - [ 0.0080581500000000, 0.0046523700000000, 0.0090371400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000511700000000 ] - [ 0.0000000000000000, 0.0000026700000000, -0.0000507700000000 ] - [ -0.0000023100000000, -0.0000013300000000, -0.0000507700000000 ] - [ 0.0000023100000000, -0.0000013300000000, -0.0000507700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001019800000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0001021600000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0001021600000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0001021600000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0006329300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006326800000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0006329300000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0006329300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010665700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010651500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010651500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010651500000000 ] - [ 0.0035015700000000, -0.0020216300000000, 0.0046038500000000 ] - [ -0.0035015700000000, -0.0020216300000000, 0.0046038500000000 ] - [ 0.0000000000000000, 0.0040432700000000, 0.0046038500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001666600000000 ] - [ -0.0005841800000000, 0.0003372800000000, 0.0018590400000000 ] - [ 0.0005841800000000, 0.0003372800000000, 0.0018590400000000 ] - [ 0.0000000000000000, -0.0006745500000000, 0.0018590400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011260400000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0007467100000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0007467100000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0007467100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007464600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008155800000000 ] - [ 0.0000000000000000, -0.0001844500000000, -0.0006889800000000 ] - [ 0.0001597300000000, 0.0000922200000000, -0.0006889800000000 ] - [ -0.0001597300000000, 0.0000922200000000, -0.0006889800000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0006554900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006555200000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0006554900000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0006554900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0381075000000000 ] - [ 0.0000000000000000, -0.0001363900000000, -0.0028078200000000 ] - [ 0.0001181100000000, 0.0000681900000000, -0.0028078200000000 ] - [ -0.0001181100000000, 0.0000681900000000, -0.0028078200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009365400000000 ] - [ 0.0000000000000000, 0.0000048200000000, -0.0009332800000000 ] - [ -0.0000041700000000, -0.0000024100000000, -0.0009332800000000 ] - [ 0.0000041700000000, -0.0000024100000000, -0.0009332800000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0008109000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008113100000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0008109000000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0008109000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008911700000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0008903200000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0008903200000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0008903200000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0012534800000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0012534800000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0012534800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012531800000000 ] - [ 0.0000000000000000, -0.0000009700000000, -0.0011042600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011097500000000 ] - [ -0.0000008400000000, 0.0000004900000000, -0.0011042600000000 ] - [ 0.0000008400000000, 0.0000004900000000, -0.0011042600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007052800000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0007059000000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0007059000000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0007059000000000 ] - [ -0.0000646300000000, 0.0000373100000000, 0.0007158400000000 ] - [ 0.0000646300000000, 0.0000373100000000, 0.0007158400000000 ] - [ 0.0000000000000000, -0.0000746200000000, 0.0007158400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006578800000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0010546200000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0010546200000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0010546200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010544300000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0011140500000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0011140500000000 ] - [ 0.0000000000000000, -0.0000001900000000, 0.0011140500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011419100000000 ] - [ 0.0000000000000000, 0.0000005100000000, -0.0010596900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006766400000000 ] - [ 0.0000004400000000, -0.0000002600000000, -0.0010596900000000 ] - [ -0.0000004400000000, -0.0000002600000000, -0.0010596900000000 ] - [ 0.0000000800000000, -0.0000000400000000, 0.0009471700000000 ] - [ -0.0000000800000000, -0.0000000400000000, 0.0009471700000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0009471700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009469000000000 ] - [ 0.0000004500000000, -0.0000002600000000, 0.0008900300000000 ] - [ -0.0000004500000000, -0.0000002600000000, 0.0008900300000000 ] - [ 0.0000000000000000, 0.0000005200000000, 0.0008900300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008920800000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0013681900000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0013681900000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0013681900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013679800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000542000000000, -0.0000801700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002578700000000 ] - [ 0.0000469400000000, -0.0000271000000000, -0.0000801700000000 ] - [ -0.0000469400000000, -0.0000271000000000, -0.0000801700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005656800000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0005667900000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0005667900000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0005667900000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0001701900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001705200000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0001701900000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0001701900000000 ] - [ 0.0000000000000000, -0.0000120300000000, 0.0001144300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001049200000000 ] - [ -0.0000104200000000, 0.0000060200000000, 0.0001144300000000 ] - [ 0.0000104200000000, 0.0000060200000000, 0.0001144300000000 ] - [ 0.0000000000000000, 0.0000004200000000, 0.0001546100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001544500000000 ] - [ 0.0000003600000000, -0.0000002100000000, 0.0001546100000000 ] - [ -0.0000003600000000, -0.0000002100000000, 0.0001546100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003338900000000 ] - [ 0.0000000000000000, 0.0001820600000000, -0.0001665300000000 ] - [ -0.0001576700000000, -0.0000910300000000, -0.0001665300000000 ] - [ 0.0001576700000000, -0.0000910300000000, -0.0001665300000000 ] - [ 0.0000000000000000, 0.0090244600000000, -0.0090324300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029879200000000 ] - [ 0.0078154200000000, -0.0045122300000000, -0.0090324300000000 ] - [ -0.0078154200000000, -0.0045122300000000, -0.0090324300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002014400000000 ] - [ 0.0000000000000000, -0.0000025500000000, 0.0002015000000000 ] - [ 0.0000022100000000, 0.0000012800000000, 0.0002015000000000 ] - [ -0.0000022100000000, 0.0000012800000000, 0.0002015000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003539100000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0003535700000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0003535700000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0003535700000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0003805700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003808600000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0003805700000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0003805700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011919400000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0011932300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0011932300000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0011932300000000 ] - [ -0.0034502600000000, 0.0019920100000000, -0.0028864500000000 ] - [ 0.0034502600000000, 0.0019920100000000, -0.0028864500000000 ] - [ 0.0000000000000000, -0.0039840200000000, -0.0028864500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018196500000000 ] - [ 0.0006036700000000, -0.0003485300000000, 0.0005618300000000 ] - [ -0.0006036700000000, -0.0003485300000000, 0.0005618300000000 ] - [ 0.0000000000000000, 0.0006970500000000, 0.0005618300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013196700000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0006210200000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0006210200000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0006210200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006205800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007687700000000 ] - [ 0.0000000000000000, 0.0001893400000000, -0.0008991700000000 ] - [ -0.0001639800000000, -0.0000946700000000, -0.0008991700000000 ] - [ 0.0001639800000000, -0.0000946700000000, -0.0008991700000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0007818300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007818900000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007818300000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007818300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0356032600000000 ] - [ 0.0000000000000000, 0.0001431800000000, 0.0007414900000000 ] - [ -0.0001240000000000, -0.0000715900000000, 0.0007414900000000 ] - [ 0.0001240000000000, -0.0000715900000000, 0.0007414900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010588300000000 ] - [ 0.0000000000000000, -0.0000049900000000, -0.0010622000000000 ] - [ 0.0000043200000000, 0.0000024900000000, -0.0010622000000000 ] - [ -0.0000043200000000, 0.0000024900000000, -0.0010622000000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0009377400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009375000000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0009377400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0009377400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010153700000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0010163400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0010163400000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0010163400000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0011278600000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0011278600000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0011278600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011282000000000 ] - [ 0.0000000000000000, 0.0000009600000000, -0.0012337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012284400000000 ] - [ 0.0000008300000000, -0.0000004800000000, -0.0012337600000000 ] - [ -0.0000008300000000, -0.0000004800000000, -0.0012337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008335900000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0008329600000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0008329600000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0008329600000000 ] - [ 0.0000642000000000, -0.0000370600000000, 0.0005643700000000 ] - [ -0.0000642000000000, -0.0000370600000000, 0.0005643700000000 ] - [ 0.0000000000000000, 0.0000741300000000, 0.0005643700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006216900000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0009292300000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0009292300000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0009292300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009294100000000 ] - [ 0.0000002000000000, -0.0000001200000000, 0.0009994500000000 ] - [ -0.0000002000000000, -0.0000001200000000, 0.0009994500000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0009994500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009711400000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0010129600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013946400000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0010129600000000 ] - [ 0.0000002900000000, 0.0000001700000000, -0.0010129600000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0008222000000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0008222000000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0008222000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008224700000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0007660900000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0007660900000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0007660900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007637700000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0012424700000000 ] - [ 0.0000002000000000, 0.0000001200000000, 0.0012424700000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0012424700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012427400000000 ]- atom: 69 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001411200000000, 0.0000000200000000, -0.0000637700000000 ] - [ -0.0001108800000000, -0.0000001400000000, -0.0000638200000000 ] - [ -0.0000121800000000, 0.0000886700000000, -0.0001573100000000 ] - [ -0.0000124800000000, -0.0000885400000000, 0.0000296200000000 ] - [ 0.0000002900000000, -0.0000001000000000, 0.0004398600000000 ] - [ -0.0000002200000000, -0.0000001100000000, 0.0004398800000000 ] - [ -0.0000002000000000, -0.0000000500000000, 0.0004398600000000 ] - [ -0.0000002200000000, -0.0000000800000000, 0.0004398400000000 ] - [ 0.0000007400000000, -0.0000000400000000, 0.0000435800000000 ] - [ -0.0000015200000000, 0.0000000000000000, 0.0000435800000000 ] - [ 0.0000008600000000, -0.0000000200000000, 0.0000428600000000 ] - [ 0.0000009100000000, 0.0000001500000000, 0.0000444200000000 ] - [ 0.0002265300000000, 0.0000131200000000, -0.0000226400000000 ] - [ -0.0009420000000000, 0.0000061200000000, -0.0000194900000000 ] - [ 0.0057097800000000, -0.0031422600000000, -0.0060276100000000 ] - [ 0.0059708300000000, 0.0033412000000000, 0.0062751800000000 ] - [ -0.0000237900000000, 0.0000002900000000, 0.0000271800000000 ] - [ -0.0002366000000000, -0.0000000800000000, 0.0000281200000000 ] - [ -0.0000042700000000, -0.0000109600000000, 0.0000287800000000 ] - [ -0.0000053500000000, 0.0000109800000000, 0.0000263900000000 ] - [ 0.0000001100000000, 0.0000000800000000, -0.0003386600000000 ] - [ -0.0000003500000000, 0.0000000500000000, -0.0003386600000000 ] - [ -0.0000007600000000, -0.0000002700000000, -0.0003387000000000 ] - [ -0.0000008400000000, 0.0000002700000000, -0.0003386000000000 ] - [ -0.0000034000000000, -0.0000001000000000, -0.0000444800000000 ] - [ 0.0000030700000000, -0.0000000200000000, -0.0000445100000000 ] - [ -0.0000003000000000, -0.0000019300000000, -0.0000437700000000 ] - [ -0.0000001900000000, 0.0000017100000000, -0.0000452200000000 ] - [ -0.0000000800000000, -0.0000000200000000, 0.0000749900000000 ] - [ 0.0000001800000000, -0.0000000300000000, 0.0000749900000000 ] - [ -0.0000002700000000, -0.0000002900000000, 0.0000749800000000 ] - [ -0.0000002900000000, 0.0000002200000000, 0.0000750000000000 ] - [ 0.0000000600000000, -0.0000001200000000, 0.0002275500000000 ] - [ -0.0000001200000000, -0.0000001500000000, 0.0002275600000000 ] - [ 0.0000007300000000, 0.0000004100000000, 0.0002275600000000 ] - [ 0.0000007200000000, -0.0000005700000000, 0.0002275300000000 ] - [ -0.0000000200000000, 0.0000000800000000, -0.0005069100000000 ] - [ 0.0000004300000000, 0.0000000600000000, -0.0005069600000000 ] - [ -0.0000000600000000, 0.0000001300000000, -0.0005071000000000 ] - [ -0.0000000900000000, 0.0000000700000000, -0.0005067600000000 ] - [ 0.0000319300000000, 0.0000000300000000, -0.0011294500000000 ] - [ 0.0000276600000000, 0.0000004100000000, -0.0011295100000000 ] - [ -0.0000476900000000, -0.0000439900000000, -0.0011729200000000 ] - [ -0.0000472300000000, 0.0000427400000000, -0.0010868600000000 ] - [ -0.0000002500000000, -0.0000000900000000, 0.0008262300000000 ] - [ -0.0000005100000000, 0.0000003900000000, 0.0008285000000000 ] - [ -0.0000008000000000, 0.0000003200000000, 0.0008274900000000 ] - [ 0.0000004800000000, 0.0000001400000000, 0.0008272600000000 ] - [ 0.0000054000000000, 0.0000361600000000, 0.0012345900000000 ] - [ 0.0000053900000000, -0.0000359400000000, 0.0012088500000000 ] - [ 0.0000678300000000, 0.0000002000000000, 0.0012218400000000 ] - [ -0.0000877400000000, 0.0000001700000000, 0.0012217600000000 ] - [ -0.0000005800000000, 0.0000003100000000, 0.0006847000000000 ] - [ -0.0000006100000000, -0.0000000200000000, 0.0006846100000000 ] - [ -0.0000003100000000, 0.0000001400000000, 0.0006846800000000 ] - [ -0.0000001700000000, 0.0000001500000000, 0.0006846700000000 ] - [ 0.0000320600000000, -0.0000003000000000, -0.0007937900000000 ] - [ 0.0000275300000000, -0.0000005000000000, -0.0007942400000000 ] - [ -0.0000473400000000, -0.0000437400000000, -0.0006319900000000 ] - [ -0.0000475900000000, 0.0000428500000000, -0.0009557900000000 ] - [ -0.0000004200000000, 0.0000001100000000, -0.0007190800000000 ] - [ -0.0000007100000000, 0.0000001100000000, -0.0007190800000000 ] - [ -0.0000001300000000, -0.0000000300000000, -0.0007190500000000 ] - [ -0.0000001600000000, 0.0000002900000000, -0.0007191100000000 ] - [ 0.0000000200000000, -0.0000003200000000, -0.0010384100000000 ] - [ 0.0000012400000000, -0.0000003400000000, -0.0010384500000000 ] - [ 0.0000000200000000, -0.0000010500000000, -0.0010425300000000 ] - [ 0.0000000000000000, 0.0000003700000000, -0.0010342600000000 ] - [ -0.0273305900000000, -0.0001859800000000, -0.0012610900000000 ] - [ 0.0106268000000000, -0.0000058900000000, -0.0010016000000000 ] - [ 0.0019848600000000, -0.0049799800000000, -0.0008837800000000 ] - [ 0.0019949800000000, 0.0049924000000000, -0.0011115300000000 ] - [ -0.0000008700000000, -0.0000000200000000, -0.0008746300000000 ] - [ -0.0000008400000000, -0.0000000400000000, -0.0008746700000000 ] - [ -0.0000005400000000, -0.0000002000000000, -0.0008746700000000 ] - [ -0.0000005500000000, 0.0000001800000000, -0.0008746500000000 ] - [ 0.0000004500000000, 0.0000000500000000, -0.0009537700000000 ] - [ 0.0000005700000000, 0.0000000700000000, -0.0009537700000000 ] - [ 0.0000003100000000, -0.0000000700000000, -0.0009537400000000 ] - [ 0.0000003100000000, 0.0000002300000000, -0.0009538300000000 ] - [ 0.0000004800000000, -0.0000009000000000, 0.0011912600000000 ] - [ 0.0000005000000000, 0.0000011800000000, 0.0011916900000000 ] - [ -0.0000012900000000, 0.0000001500000000, 0.0011914200000000 ] - [ -0.0000028800000000, 0.0000001200000000, 0.0011914300000000 ] - [ -0.0000006300000000, 0.0000002100000000, -0.0011693300000000 ] - [ -0.0000005000000000, 0.0000002300000000, -0.0011693600000000 ] - [ -0.0000003600000000, 0.0000000700000000, -0.0011691900000000 ] - [ -0.0000003600000000, 0.0000003700000000, -0.0011694200000000 ] - [ 0.0000003800000000, -0.0000000400000000, -0.0007697800000000 ] - [ 0.0000014000000000, -0.0000000600000000, -0.0007698000000000 ] - [ 0.0000001400000000, -0.0000007900000000, -0.0007694600000000 ] - [ 0.0000001500000000, 0.0000007000000000, -0.0007700700000000 ] - [ 0.0000006100000000, -0.0000002800000000, 0.0006409200000000 ] - [ 0.0000006400000000, 0.0000000500000000, 0.0006406900000000 ] - [ 0.0000003300000000, -0.0000001100000000, 0.0006407800000000 ] - [ -0.0000004000000000, -0.0000001000000000, 0.0006407800000000 ] - [ 0.0000005800000000, -0.0000002500000000, 0.0009925400000000 ] - [ 0.0000006200000000, 0.0000000000000000, 0.0009926500000000 ] - [ 0.0000003600000000, -0.0000001200000000, 0.0009926100000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0009925700000000 ] - [ 0.0018200700000000, -0.0022211600000000, 0.0045813200000000 ] - [ 0.0018248100000000, 0.0021990600000000, -0.0024396100000000 ] - [ -0.0020055200000000, -0.0000056800000000, 0.0010518300000000 ] - [ -0.0007196200000000, -0.0000048200000000, 0.0010560400000000 ] - [ -0.0000003100000000, 0.0000003700000000, -0.0010363800000000 ] - [ -0.0000000200000000, 0.0000003500000000, -0.0010363200000000 ] - [ -0.0000001500000000, 0.0000002900000000, -0.0010363400000000 ] - [ -0.0000001600000000, 0.0000004500000000, -0.0010363200000000 ] - [ 0.0006053600000000, -0.0003516200000000, 0.0002826200000000 ] - [ 0.0005996100000000, 0.0003464700000000, 0.0014753300000000 ] - [ -0.0000020600000000, -0.0000001500000000, 0.0008861200000000 ] - [ -0.0000158300000000, -0.0000000700000000, 0.0008863400000000 ] - [ 0.0000001400000000, 0.0000001300000000, 0.0008286600000000 ] - [ 0.0000001600000000, -0.0000003600000000, 0.0008287100000000 ] - [ 0.0000005700000000, -0.0000001200000000, 0.0008287000000000 ] - [ 0.0000001700000000, -0.0000001200000000, 0.0008287100000000 ] - [ 0.0000001000000000, 0.0000001200000000, 0.0013061700000000 ] - [ 0.0000001200000000, -0.0000004000000000, 0.0013061300000000 ] - [ 0.0000005800000000, -0.0000001100000000, 0.0013061600000000 ] - [ 0.0000003000000000, -0.0000000300000000, 0.0013059200000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000708300000000, -0.0001980200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001746500000000 ] - [ -0.0000613400000000, 0.0000354200000000, -0.0001980200000000 ] - [ 0.0000613400000000, 0.0000354200000000, -0.0001980200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003143300000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0003140000000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0003140000000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0003140000000000 ] - [ 0.0000000000000000, 0.0000116500000000, -0.0000840300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000749100000000 ] - [ 0.0000100900000000, -0.0000058200000000, -0.0000840300000000 ] - [ -0.0000100900000000, -0.0000058200000000, -0.0000840300000000 ] - [ 0.0000000000000000, -0.0092961100000000, 0.0090656400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029549300000000 ] - [ -0.0080506700000000, 0.0046480600000000, 0.0090656400000000 ] - [ 0.0080506700000000, 0.0046480600000000, 0.0090656400000000 ] - [ 0.0000000000000000, -0.0000526200000000, 0.0000420400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002868700000000 ] - [ -0.0000455700000000, 0.0000263100000000, 0.0000420400000000 ] - [ 0.0000455700000000, 0.0000263100000000, 0.0000420400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004640800000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0004651500000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0004651500000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0004651500000000 ] - [ 0.0000000000000000, -0.0000021900000000, -0.0001688800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001716700000000 ] - [ -0.0000018900000000, 0.0000010900000000, -0.0001688800000000 ] - [ 0.0000018900000000, 0.0000010900000000, -0.0001688800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000507900000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0000508400000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0000508400000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0000508400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001018200000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001025300000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0001025300000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0001025300000000 ] - [ 0.0000000000000000, -0.0000003900000000, -0.0006328000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006327700000000 ] - [ -0.0000003400000000, 0.0000002000000000, -0.0006328000000000 ] - [ 0.0000003400000000, 0.0000002000000000, -0.0006328000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011528300000000 ] - [ 0.0000000000000000, -0.0001843800000000, -0.0010261000000000 ] - [ 0.0001596800000000, 0.0000921900000000, -0.0010261000000000 ] - [ -0.0001596800000000, 0.0000921900000000, -0.0010261000000000 ] - [ -0.0000009200000000, 0.0000005300000000, 0.0008908900000000 ] - [ 0.0000009200000000, 0.0000005300000000, 0.0008908900000000 ] - [ 0.0000000000000000, -0.0000010600000000, 0.0008908900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008908100000000 ] - [ 0.0000129300000000, -0.0000074600000000, 0.0012656500000000 ] - [ -0.0000129300000000, -0.0000074600000000, 0.0012656500000000 ] - [ 0.0000000000000000, 0.0000149300000000, 0.0012656500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013412400000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0007479500000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0007479500000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0007479500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007477200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008186500000000 ] - [ 0.0000000000000000, 0.0000497300000000, -0.0006895900000000 ] - [ -0.0000430600000000, -0.0000248600000000, -0.0006895900000000 ] - [ 0.0000430600000000, -0.0000248600000000, -0.0006895900000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0006568600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006574100000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0006568600000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0006568600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009786800000000 ] - [ 0.0000000000000000, -0.0000003800000000, -0.0009749200000000 ] - [ 0.0000003300000000, 0.0000001900000000, -0.0009749200000000 ] - [ -0.0000003300000000, 0.0000001900000000, -0.0009749200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0381756200000000 ] - [ 0.0000000000000000, -0.0001280000000000, -0.0027546900000000 ] - [ 0.0001108500000000, 0.0000640000000000, -0.0027546900000000 ] - [ -0.0001108500000000, 0.0000640000000000, -0.0027546900000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0008124500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008126700000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0008124500000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0008124500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008926600000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0008912900000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0008912900000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0008912900000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0012497500000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0012497500000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0012497500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012774500000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0011070400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011074200000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0011070400000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0011070400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007097700000000 ] - [ 0.0000000000000000, 0.0000048200000000, -0.0007064800000000 ] - [ -0.0000041800000000, -0.0000024100000000, -0.0007064800000000 ] - [ 0.0000041800000000, -0.0000024100000000, -0.0007064800000000 ] - [ 0.0000001700000000, -0.0000001000000000, 0.0007045400000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0007045400000000 ] - [ 0.0000000000000000, 0.0000002000000000, 0.0007045400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007043100000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0010564300000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0010564300000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0010564300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010560700000000 ] - [ 0.0035359700000000, -0.0020414900000000, 0.0048346600000000 ] - [ -0.0035359700000000, -0.0020414900000000, 0.0048346600000000 ] - [ 0.0000000000000000, 0.0040829900000000, 0.0048346600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000825500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009746900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009747700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009746900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009746900000000 ] - [ -0.0005865800000000, 0.0003386600000000, 0.0015288000000000 ] - [ 0.0005865800000000, 0.0003386600000000, 0.0015288000000000 ] - [ 0.0000000000000000, -0.0006773300000000, 0.0015288000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007911100000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0008922300000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0008922300000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0008922300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008920300000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0013695600000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0013695600000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0013695600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013693200000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000703300000000, 0.0000711400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000477100000000 ] - [ 0.0000609100000000, -0.0000351700000000, 0.0000711400000000 ] - [ -0.0000609100000000, -0.0000351700000000, 0.0000711400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005662900000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0005664800000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0005664800000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0005664800000000 ] - [ 0.0000000000000000, -0.0000119900000000, 0.0001720300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001626500000000 ] - [ -0.0000103900000000, 0.0000060000000000, 0.0001720300000000 ] - [ 0.0000103900000000, 0.0000060000000000, 0.0001720300000000 ] - [ 0.0000000000000000, 0.0090159400000000, -0.0089999600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029759600000000 ] - [ 0.0078080300000000, -0.0045079700000000, -0.0089999600000000 ] - [ -0.0078080300000000, -0.0045079700000000, -0.0089999600000000 ] - [ 0.0000000000000000, 0.0000541200000000, 0.0000114700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003487200000000 ] - [ 0.0000468700000000, -0.0000270600000000, 0.0000114700000000 ] - [ -0.0000468700000000, -0.0000270600000000, 0.0000114700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002129500000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002117700000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0002117700000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0002117700000000 ] - [ 0.0000000000000000, 0.0000021200000000, 0.0000806000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000834700000000 ] - [ 0.0000018300000000, -0.0000010600000000, 0.0000806000000000 ] - [ -0.0000018300000000, -0.0000010600000000, 0.0000806000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002015800000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0002016000000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0002016000000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0002016000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003540600000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0003532700000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0003532700000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0003532700000000 ] - [ 0.0000000000000000, 0.0000004700000000, -0.0003806400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003807000000000 ] - [ 0.0000004100000000, -0.0000002300000000, -0.0003806400000000 ] - [ -0.0000004100000000, -0.0000002300000000, -0.0003806400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011038900000000 ] - [ 0.0000000000000000, 0.0001893200000000, -0.0012344600000000 ] - [ -0.0001639500000000, -0.0000946600000000, -0.0012344600000000 ] - [ 0.0001639500000000, -0.0000946600000000, -0.0012344600000000 ] - [ 0.0000012300000000, -0.0000007100000000, 0.0007636200000000 ] - [ -0.0000012300000000, -0.0000007100000000, 0.0007636200000000 ] - [ 0.0000000000000000, 0.0000014100000000, 0.0007636200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007634100000000 ] - [ -0.0000128600000000, 0.0000074300000000, 0.0011769700000000 ] - [ 0.0000128600000000, 0.0000074300000000, 0.0011769700000000 ] - [ 0.0000000000000000, -0.0000148500000000, 0.0011769700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011019800000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0006205900000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0006205900000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0006205900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006208700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007696300000000 ] - [ 0.0000000000000000, -0.0000497200000000, -0.0008980000000000 ] - [ 0.0000430600000000, 0.0000248600000000, -0.0008980000000000 ] - [ -0.0000430600000000, 0.0000248600000000, -0.0008980000000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0007812100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007807400000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007812100000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007812100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010982100000000 ] - [ 0.0000000000000000, 0.0000003500000000, -0.0011020100000000 ] - [ -0.0000003100000000, -0.0000001800000000, -0.0011020100000000 ] - [ 0.0000003100000000, -0.0000001800000000, -0.0011020100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0357416500000000 ] - [ 0.0000000000000000, 0.0001348600000000, 0.0007681900000000 ] - [ -0.0001167900000000, -0.0000674300000000, 0.0007681900000000 ] - [ 0.0001167900000000, -0.0000674300000000, 0.0007681900000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0009369100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009369000000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0009369100000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0009369100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010146500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010160900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010160900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010160900000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0011327000000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0011327000000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0011327000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011045000000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0012317100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012314900000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0012317100000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0012317100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008298600000000 ] - [ 0.0000000000000000, -0.0000049400000000, -0.0008331700000000 ] - [ 0.0000042800000000, 0.0000024700000000, -0.0008331700000000 ] - [ -0.0000042800000000, 0.0000024700000000, -0.0008331700000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0005764200000000 ] - [ 0.0000002000000000, 0.0000001200000000, 0.0005764200000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0005764200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005765300000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0009283300000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0009283300000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0009283300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009286700000000 ] - [ -0.0034842200000000, 0.0020116200000000, -0.0026567200000000 ] - [ 0.0034842200000000, 0.0020116200000000, -0.0026567200000000 ] - [ 0.0000000000000000, -0.0040232300000000, -0.0026567200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020315700000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0010978600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010978500000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0010978600000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0010978600000000 ] - [ 0.0006060800000000, -0.0003499200000000, 0.0002205100000000 ] - [ -0.0006060800000000, -0.0003499200000000, 0.0002205100000000 ] - [ 0.0000000000000000, 0.0006998400000000, 0.0002205100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009830400000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0007645500000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0007645500000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0007645500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007647200000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0012420000000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0012420000000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0012420000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012415900000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000002700000000, -0.0000000600000000, -0.0000637900000000 ] - [ -0.0000002700000000, -0.0000000800000000, -0.0000638000000000 ] - [ -0.0000002000000000, -0.0000000300000000, -0.0000638000000000 ] - [ -0.0000002500000000, -0.0000000800000000, -0.0000637900000000 ] - [ -0.0000242700000000, -0.0000004000000000, 0.0004389200000000 ] - [ -0.0002358700000000, -0.0000000700000000, 0.0004399000000000 ] - [ -0.0000051500000000, -0.0000113600000000, 0.0004379700000000 ] - [ -0.0000041800000000, 0.0000112700000000, 0.0004405300000000 ] - [ -0.0000025100000000, -0.0000000100000000, 0.0000436100000000 ] - [ 0.0000031800000000, 0.0000000100000000, 0.0000436200000000 ] - [ 0.0000001100000000, -0.0000017200000000, 0.0000454800000000 ] - [ 0.0000001500000000, 0.0000018200000000, 0.0000418400000000 ] - [ -0.0000001700000000, -0.0000000800000000, -0.0000140900000000 ] - [ 0.0000001400000000, -0.0000000200000000, -0.0000141000000000 ] - [ -0.0000003600000000, -0.0000002500000000, -0.0000140700000000 ] - [ -0.0000003400000000, 0.0000003000000000, -0.0000140800000000 ] - [ 0.0000002000000000, -0.0000000100000000, 0.0000281800000000 ] - [ -0.0000005600000000, -0.0000000300000000, 0.0000281800000000 ] - [ -0.0000008300000000, -0.0000001500000000, 0.0000281900000000 ] - [ -0.0000008900000000, 0.0000002000000000, 0.0000282400000000 ] - [ 0.0000000800000000, 0.0000000900000000, -0.0003386100000000 ] - [ 0.0000006000000000, 0.0000000500000000, -0.0003386300000000 ] - [ 0.0000001000000000, 0.0000000100000000, -0.0003384400000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0003387700000000 ] - [ 0.0000000400000000, -0.0000000900000000, -0.0000444400000000 ] - [ -0.0000001900000000, -0.0000000200000000, -0.0000444800000000 ] - [ 0.0000006400000000, 0.0000004100000000, -0.0000444600000000 ] - [ 0.0000007600000000, -0.0000006300000000, -0.0000444800000000 ] - [ 0.0000007900000000, 0.0000000100000000, 0.0000750000000000 ] - [ -0.0000014200000000, -0.0000000200000000, 0.0000750000000000 ] - [ 0.0000009900000000, -0.0000001400000000, 0.0000758900000000 ] - [ 0.0000009700000000, 0.0000000400000000, 0.0000741700000000 ] - [ 0.0002267700000000, -0.0000133200000000, 0.0002190500000000 ] - [ -0.0009406700000000, -0.0000063000000000, 0.0002222700000000 ] - [ 0.0059693000000000, -0.0033403000000000, 0.0065271900000000 ] - [ 0.0057080800000000, 0.0031410500000000, -0.0057960500000000 ] - [ 0.0000072300000000, 0.0000002600000000, -0.0005069100000000 ] - [ 0.0000063300000000, -0.0000000400000000, -0.0005067200000000 ] - [ -0.0000204500000000, -0.0000156200000000, -0.0005559500000000 ] - [ -0.0000208800000000, 0.0000155900000000, -0.0004579400000000 ] - [ 0.0000001700000000, -0.0000001200000000, -0.0011293900000000 ] - [ 0.0000004100000000, -0.0000001000000000, -0.0011294500000000 ] - [ 0.0000002900000000, -0.0000002000000000, -0.0011292000000000 ] - [ 0.0000002800000000, -0.0000000600000000, -0.0011296100000000 ] - [ 0.0000001900000000, 0.0000002800000000, 0.0008272100000000 ] - [ 0.0000001800000000, -0.0000000200000000, 0.0008273000000000 ] - [ -0.0000005900000000, 0.0000001400000000, 0.0008273000000000 ] - [ -0.0000000800000000, 0.0000001500000000, 0.0008272000000000 ] - [ -0.0000002700000000, -0.0000001200000000, 0.0012217200000000 ] - [ -0.0000002900000000, 0.0000003900000000, 0.0012217100000000 ] - [ -0.0000000900000000, 0.0000000900000000, 0.0012214600000000 ] - [ 0.0000001600000000, 0.0000001400000000, 0.0012217000000000 ] - [ 0.0000080700000000, 0.0000295500000000, 0.0006527000000000 ] - [ 0.0000078600000000, -0.0000294000000000, 0.0007164900000000 ] - [ 0.0000278300000000, 0.0000002300000000, 0.0006846500000000 ] - [ -0.0000430800000000, 0.0000001800000000, 0.0006845500000000 ] - [ 0.0000001400000000, -0.0000002300000000, -0.0007936800000000 ] - [ -0.0000002100000000, -0.0000002300000000, -0.0007937000000000 ] - [ 0.0000004100000000, -0.0000003700000000, -0.0007937100000000 ] - [ 0.0000003700000000, -0.0000000800000000, -0.0007936600000000 ] - [ 0.0000318200000000, -0.0000000200000000, -0.0007188700000000 ] - [ 0.0000271500000000, -0.0000004000000000, -0.0007188700000000 ] - [ -0.0000476400000000, -0.0000426800000000, -0.0006763900000000 ] - [ -0.0000481100000000, 0.0000439500000000, -0.0007621800000000 ] - [ -0.0000003100000000, -0.0000003100000000, -0.0010382800000000 ] - [ -0.0000003000000000, -0.0000003400000000, -0.0010383300000000 ] - [ 0.0000000200000000, -0.0000005200000000, -0.0010382200000000 ] - [ -0.0000000200000000, -0.0000001500000000, -0.0010383200000000 ] - [ -0.0000001300000000, -0.0000001300000000, -0.0009979800000000 ] - [ -0.0000000100000000, -0.0000001800000000, -0.0009980000000000 ] - [ 0.0000001400000000, -0.0000003000000000, -0.0009980700000000 ] - [ 0.0000001200000000, -0.0000000200000000, -0.0009978900000000 ] - [ -0.0273592500000000, 0.0001859600000000, -0.0011414800000000 ] - [ 0.0106494500000000, 0.0000052100000000, -0.0008780800000000 ] - [ 0.0019914900000000, -0.0050075100000000, -0.0009952000000000 ] - [ 0.0019814500000000, 0.0049950100000000, -0.0007528500000000 ] - [ -0.0000064600000000, 0.0000001300000000, -0.0009533600000000 ] - [ 0.0001241600000000, 0.0000002700000000, -0.0009540500000000 ] - [ -0.0000152400000000, 0.0000052600000000, -0.0009657900000000 ] - [ -0.0000152800000000, -0.0000049300000000, -0.0009416700000000 ] - [ -0.0000003400000000, -0.0000009700000000, 0.0011909900000000 ] - [ -0.0000005600000000, 0.0000012100000000, 0.0011918700000000 ] - [ -0.0000018400000000, 0.0000001500000000, 0.0011913400000000 ] - [ 0.0000014300000000, -0.0000000600000000, 0.0011914800000000 ] - [ -0.0000001200000000, 0.0000002200000000, -0.0011691800000000 ] - [ 0.0000009200000000, 0.0000002400000000, -0.0011692200000000 ] - [ -0.0000003500000000, -0.0000005200000000, -0.0011694300000000 ] - [ -0.0000003600000000, 0.0000009600000000, -0.0011689200000000 ] - [ 0.0000008600000000, -0.0000000400000000, -0.0007696500000000 ] - [ -0.0000003100000000, -0.0000000500000000, -0.0007696800000000 ] - [ 0.0000000700000000, 0.0000003800000000, -0.0007734700000000 ] - [ 0.0000000800000000, -0.0000004800000000, -0.0007657800000000 ] - [ -0.0000001000000000, -0.0000002700000000, 0.0006408000000000 ] - [ -0.0000000700000000, 0.0000000500000000, 0.0006406600000000 ] - [ 0.0000003300000000, -0.0000001100000000, 0.0006407100000000 ] - [ 0.0000001900000000, -0.0000001000000000, 0.0006407000000000 ] - [ 0.0018031900000000, 0.0022317400000000, 0.0045078500000000 ] - [ 0.0018081000000000, -0.0022093500000000, -0.0024960200000000 ] - [ -0.0007390100000000, 0.0000048900000000, 0.0009911100000000 ] - [ -0.0020403400000000, 0.0000057000000000, 0.0009868300000000 ] - [ -0.0000002400000000, -0.0000000700000000, 0.0010573800000000 ] - [ -0.0000002700000000, 0.0000003800000000, 0.0010573800000000 ] - [ -0.0000002000000000, 0.0000001400000000, 0.0010573800000000 ] - [ 0.0000001300000000, 0.0000001100000000, 0.0010573900000000 ] - [ -0.0000000500000000, 0.0000003700000000, -0.0010362800000000 ] - [ 0.0000000700000000, 0.0000003600000000, -0.0010362000000000 ] - [ -0.0000001900000000, 0.0000002300000000, -0.0010362700000000 ] - [ -0.0000001900000000, 0.0000005200000000, -0.0010361800000000 ] - [ 0.0000002400000000, 0.0000003800000000, 0.0008855600000000 ] - [ 0.0000002100000000, -0.0000000700000000, 0.0008852600000000 ] - [ -0.0000007000000000, 0.0000001300000000, 0.0008854000000000 ] - [ -0.0000001800000000, 0.0000001200000000, 0.0008853400000000 ] - [ 0.0000009900000000, 0.0000009400000000, 0.0008284000000000 ] - [ 0.0000010000000000, -0.0000011600000000, 0.0008288900000000 ] - [ -0.0000024100000000, -0.0000001100000000, 0.0008286300000000 ] - [ -0.0000008300000000, -0.0000001200000000, 0.0008286300000000 ] - [ 0.0006048500000000, 0.0003500900000000, 0.0007074600000000 ] - [ 0.0005990300000000, -0.0003448500000000, 0.0018915100000000 ] - [ -0.0000152500000000, 0.0000000800000000, 0.0013070500000000 ] - [ 0.0000001400000000, 0.0000001600000000, 0.0013067500000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001895800000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0001897100000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0001897100000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0001897100000000 ] - [ 0.0000000000000000, 0.0000527200000000, 0.0004529700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001240200000000 ] - [ 0.0000456600000000, -0.0000263600000000, 0.0004529700000000 ] - [ -0.0000456600000000, -0.0000263600000000, 0.0004529700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000825400000000 ] - [ 0.0000000000000000, -0.0000026300000000, -0.0000821300000000 ] - [ 0.0000022800000000, 0.0000013200000000, -0.0000821300000000 ] - [ -0.0000022800000000, 0.0000013200000000, -0.0000821300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001401100000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0001399700000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0001399700000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0001399700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000966000000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0000980300000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0000980300000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0000980300000000 ] - [ 0.0000000000000000, 0.0000004300000000, -0.0004644300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004643900000000 ] - [ 0.0000003700000000, -0.0000002100000000, -0.0004644300000000 ] - [ -0.0000003700000000, -0.0000002100000000, -0.0004644300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001700600000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0001694900000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0001694900000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0001694900000000 ] - [ 0.0000000000000000, -0.0000117000000000, -0.0000527100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000434900000000 ] - [ -0.0000101400000000, 0.0000058500000000, -0.0000527100000000 ] - [ 0.0000101400000000, 0.0000058500000000, -0.0000527100000000 ] - [ 0.0000000000000000, 0.0093068200000000, 0.0093103600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031780600000000 ] - [ 0.0080599400000000, -0.0046534100000000, 0.0093103600000000 ] - [ -0.0080599400000000, -0.0046534100000000, 0.0093103600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005119300000000 ] - [ 0.0000000000000000, 0.0001830900000000, -0.0006789000000000 ] - [ -0.0001585600000000, -0.0000915500000000, -0.0006789000000000 ] - [ 0.0001585600000000, -0.0000915500000000, -0.0006789000000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0010661700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010660700000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0010661700000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0010661700000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0008898500000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0008898500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008895100000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0008898500000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0012840600000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0012840600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012837300000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0012840600000000 ] - [ -0.0000645900000000, -0.0000372900000000, 0.0007600600000000 ] - [ 0.0000645900000000, -0.0000372900000000, 0.0007600600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007021500000000 ] - [ 0.0000000000000000, 0.0000745800000000, 0.0007600600000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0007304400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007309200000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007304400000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007304400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007408100000000 ] - [ 0.0000000000000000, 0.0001842000000000, -0.0006144900000000 ] - [ -0.0001595200000000, -0.0000921000000000, -0.0006144900000000 ] - [ 0.0001595200000000, -0.0000921000000000, -0.0006144900000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0009749000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009750400000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0009749000000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0009749000000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0009344700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009347300000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0009344700000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0009344700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0379499700000000 ] - [ 0.0000000000000000, 0.0001364500000000, -0.0026442900000000 ] - [ -0.0001181700000000, -0.0000682300000000, -0.0026442900000000 ] - [ 0.0001181700000000, -0.0000682300000000, -0.0026442900000000 ] - [ 0.0000000000000000, -0.0000005200000000, -0.0009772900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005943900000000 ] - [ -0.0000004500000000, 0.0000002600000000, -0.0009772900000000 ] - [ 0.0000004500000000, 0.0000002600000000, -0.0009772900000000 ] - [ 0.0000004200000000, 0.0000002400000000, 0.0012531200000000 ] - [ -0.0000004200000000, 0.0000002400000000, 0.0012531200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012551100000000 ] - [ 0.0000000000000000, -0.0000004800000000, 0.0012531200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011079400000000 ] - [ 0.0000000000000000, -0.0000048300000000, -0.0011046700000000 ] - [ 0.0000041800000000, 0.0000024200000000, -0.0011046700000000 ] - [ -0.0000041800000000, 0.0000024200000000, -0.0011046700000000 ] - [ 0.0000000000000000, 0.0000009500000000, -0.0007048400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007102000000000 ] - [ 0.0000008200000000, -0.0000004700000000, -0.0007048400000000 ] - [ -0.0000008200000000, -0.0000004700000000, -0.0007048400000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0007030100000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0007030100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007026900000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0007030100000000 ] - [ 0.0035021300000000, 0.0020219600000000, 0.0047699500000000 ] - [ -0.0035021300000000, 0.0020219600000000, 0.0047699500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000012700000000 ] - [ 0.0000000000000000, -0.0040439200000000, 0.0047699500000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0011197700000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0011197700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011194600000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0011197700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009741800000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0009727900000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0009727900000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0009727900000000 ] - [ 0.0000002000000000, 0.0000001100000000, 0.0009479100000000 ] - [ -0.0000002000000000, 0.0000001100000000, 0.0009479100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009475800000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0009479100000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0008856000000000 ] - [ 0.0000001700000000, -0.0000001000000000, 0.0008856000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009133800000000 ] - [ 0.0000000000000000, 0.0000001900000000, 0.0008856000000000 ] - [ -0.0005826900000000, -0.0003364200000000, 0.0019422800000000 ] - [ 0.0005826900000000, -0.0003364200000000, 0.0019422800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012108900000000 ] - [ 0.0000000000000000, 0.0006728400000000, 0.0019422800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000629500000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0000628900000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0000628900000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0000628900000000 ] - [ 0.0000000000000000, -0.0000541400000000, 0.0004240400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007614300000000 ] - [ -0.0000468800000000, 0.0000270700000000, 0.0004240400000000 ] - [ 0.0000468800000000, 0.0000270700000000, 0.0004240400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001703800000000 ] - [ 0.0000000000000000, 0.0000025800000000, 0.0001701800000000 ] - [ -0.0000022300000000, -0.0000012900000000, 0.0001701800000000 ] - [ 0.0000022300000000, -0.0000012900000000, 0.0001701800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001127600000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001125700000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001125700000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0001125700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001537500000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001552300000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0001552300000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0001552300000000 ] - [ 0.0000000000000000, -0.0000003900000000, -0.0002123900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002124800000000 ] - [ -0.0000003400000000, 0.0000002000000000, -0.0002123900000000 ] - [ 0.0000003400000000, 0.0000002000000000, -0.0002123900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000819900000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0000813400000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0000813400000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0000813400000000 ] - [ 0.0000000000000000, 0.0000119700000000, 0.0002036300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001941700000000 ] - [ 0.0000103700000000, -0.0000059800000000, 0.0002036300000000 ] - [ -0.0000103700000000, -0.0000059800000000, 0.0002036300000000 ] - [ 0.0000000000000000, -0.0090265400000000, -0.0087614400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027160000000000 ] - [ -0.0078172200000000, 0.0045132700000000, -0.0087614400000000 ] - [ 0.0078172200000000, 0.0045132700000000, -0.0087614400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005009800000000 ] - [ 0.0000000000000000, -0.0001820000000000, -0.0003347600000000 ] - [ 0.0001576200000000, 0.0000910000000000, -0.0003347600000000 ] - [ -0.0001576200000000, 0.0000910000000000, -0.0003347600000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0011928200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011928500000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0011928200000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0011928200000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0007642900000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0007642900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007646700000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0007642900000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0011586700000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0011586700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011582400000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0011586700000000 ] - [ 0.0000641900000000, 0.0000370600000000, 0.0006086200000000 ] - [ -0.0000641900000000, 0.0000370600000000, 0.0006086200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006659500000000 ] - [ 0.0000000000000000, -0.0000741200000000, 0.0006086200000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0008568800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008564400000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0008568800000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0008568800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006945600000000 ] - [ 0.0000000000000000, -0.0001891300000000, -0.0008247000000000 ] - [ 0.0001637900000000, 0.0000945700000000, -0.0008247000000000 ] - [ -0.0001637900000000, 0.0000945700000000, -0.0008247000000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0011017900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011017500000000 ] - [ -0.0000000400000000, 0.0000000300000000, -0.0011017900000000 ] - [ 0.0000000400000000, 0.0000000300000000, -0.0011017900000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0010615600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010612500000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0010615600000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0010615600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0357538500000000 ] - [ 0.0000000000000000, -0.0001432600000000, 0.0009049600000000 ] - [ 0.0001240700000000, 0.0000716300000000, 0.0009049600000000 ] - [ -0.0001240700000000, 0.0000716300000000, 0.0009049600000000 ] - [ 0.0000000000000000, 0.0000003400000000, -0.0009307000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0013120700000000 ] - [ 0.0000002900000000, -0.0000001700000000, -0.0009307000000000 ] - [ -0.0000002900000000, -0.0000001700000000, -0.0009307000000000 ] - [ -0.0000001100000000, -0.0000000600000000, 0.0011293700000000 ] - [ 0.0000001100000000, -0.0000000600000000, 0.0011293700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011270700000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0011293700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012305700000000 ] - [ 0.0000000000000000, 0.0000049800000000, -0.0012339000000000 ] - [ -0.0000043200000000, -0.0000024900000000, -0.0012339000000000 ] - [ 0.0000043200000000, -0.0000024900000000, -0.0012339000000000 ] - [ 0.0000000000000000, -0.0000009400000000, -0.0008345700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008292600000000 ] - [ -0.0000008200000000, 0.0000004700000000, -0.0008345700000000 ] - [ 0.0000008200000000, 0.0000004700000000, -0.0008345700000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0005778300000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0005778300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005780800000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0005778300000000 ] - [ -0.0034508100000000, -0.0019923300000000, -0.0027212100000000 ] - [ 0.0034508100000000, -0.0019923300000000, -0.0027212100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019855000000000 ] - [ 0.0000000000000000, 0.0039846500000000, -0.0027212100000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0009945200000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0009945200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009946600000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0009945200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010981300000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0010995100000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0010995100000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0010995100000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0008223400000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0008223400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008225900000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0008223400000000 ] - [ 0.0000002100000000, 0.0000001200000000, 0.0007712100000000 ] - [ -0.0000002100000000, 0.0000001200000000, 0.0007712100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007428700000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0007712100000000 ] - [ 0.0006021100000000, 0.0003476300000000, 0.0006482200000000 ] - [ -0.0006021100000000, 0.0003476300000000, 0.0006482200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014044000000000 ] - [ 0.0000000000000000, -0.0006952600000000, 0.0006482200000000 ]- atom: 77 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000002100000000, -0.0000000600000000, -0.0000638300000000 ] - [ 0.0000000900000000, -0.0000000800000000, -0.0000638400000000 ] - [ -0.0000000900000000, 0.0000001400000000, -0.0000637300000000 ] - [ -0.0000001200000000, -0.0000002500000000, -0.0000639400000000 ] - [ -0.0000031300000000, -0.0000001200000000, 0.0004398800000000 ] - [ 0.0000014800000000, -0.0000001200000000, 0.0004398800000000 ] - [ 0.0000000800000000, -0.0000008500000000, 0.0004391500000000 ] - [ 0.0000000600000000, 0.0000007600000000, 0.0004405100000000 ] - [ 0.0001405300000000, 0.0000000700000000, 0.0000436200000000 ] - [ -0.0001104100000000, -0.0000000600000000, 0.0000435900000000 ] - [ -0.0000123300000000, 0.0000884800000000, -0.0000498800000000 ] - [ -0.0000125600000000, -0.0000881600000000, 0.0001370500000000 ] - [ 0.0000003700000000, -0.0000000700000000, -0.0000141400000000 ] - [ 0.0000004500000000, -0.0000000200000000, -0.0000141400000000 ] - [ 0.0000000500000000, 0.0000002200000000, -0.0000140300000000 ] - [ 0.0000000700000000, -0.0000001700000000, -0.0000142100000000 ] - [ -0.0000033000000000, 0.0000000000000000, 0.0000281400000000 ] - [ 0.0000031900000000, -0.0000000400000000, 0.0000281400000000 ] - [ -0.0000001000000000, -0.0000018000000000, 0.0000288400000000 ] - [ -0.0000001800000000, 0.0000018500000000, 0.0000275000000000 ] - [ 0.0000002100000000, 0.0000000900000000, -0.0003386600000000 ] - [ 0.0000000100000000, 0.0000000600000000, -0.0003386700000000 ] - [ 0.0000009000000000, 0.0000004900000000, -0.0003386500000000 ] - [ 0.0000008300000000, -0.0000004900000000, -0.0003386500000000 ] - [ 0.0000001200000000, -0.0000001000000000, -0.0000444800000000 ] - [ -0.0000001300000000, -0.0000000200000000, -0.0000445200000000 ] - [ -0.0000000800000000, -0.0000000300000000, -0.0000443900000000 ] - [ 0.0000000500000000, -0.0000001900000000, -0.0000446300000000 ] - [ 0.0000001100000000, -0.0000000100000000, 0.0000749700000000 ] - [ 0.0000002100000000, -0.0000000300000000, 0.0000749700000000 ] - [ -0.0000001200000000, -0.0000002200000000, 0.0000749400000000 ] - [ -0.0000001300000000, 0.0000001500000000, 0.0000750200000000 ] - [ -0.0000280500000000, -0.0000001100000000, 0.0002267700000000 ] - [ -0.0000814000000000, -0.0000008200000000, 0.0002265400000000 ] - [ 0.0000191100000000, 0.0000584400000000, 0.0002380500000000 ] - [ 0.0000176900000000, -0.0000567900000000, 0.0002164000000000 ] - [ 0.0002314400000000, 0.0000132800000000, -0.0005153700000000 ] - [ -0.0009390600000000, 0.0000061900000000, -0.0005123100000000 ] - [ 0.0057082200000000, -0.0031384900000000, -0.0065186600000000 ] - [ 0.0059688100000000, 0.0033372700000000, 0.0057802200000000 ] - [ 0.0000002100000000, -0.0000001200000000, -0.0011294400000000 ] - [ 0.0000013700000000, -0.0000001000000000, -0.0011295000000000 ] - [ 0.0000001600000000, -0.0000008200000000, -0.0011335900000000 ] - [ 0.0000001600000000, 0.0000005600000000, -0.0011253100000000 ] - [ -0.0000002700000000, 0.0000003900000000, 0.0008272600000000 ] - [ -0.0000002800000000, -0.0000001300000000, 0.0008272200000000 ] - [ 0.0000001700000000, 0.0000001300000000, 0.0008272800000000 ] - [ -0.0000001000000000, 0.0000002200000000, 0.0008269500000000 ] - [ -0.0000002600000000, 0.0000003700000000, 0.0012217200000000 ] - [ -0.0000002700000000, -0.0000001000000000, 0.0012216800000000 ] - [ 0.0000001400000000, 0.0000001600000000, 0.0012216800000000 ] - [ -0.0000002300000000, 0.0000001400000000, 0.0012216800000000 ] - [ 0.0018219800000000, -0.0022176400000000, 0.0042073600000000 ] - [ 0.0018267800000000, 0.0021955100000000, -0.0028114700000000 ] - [ -0.0019974400000000, -0.0000056800000000, 0.0006788500000000 ] - [ -0.0007227400000000, -0.0000047500000000, 0.0006831400000000 ] - [ 0.0000012300000000, -0.0000002400000000, -0.0007937300000000 ] - [ 0.0000001400000000, -0.0000002300000000, -0.0007937500000000 ] - [ 0.0000006900000000, 0.0000000700000000, -0.0007937600000000 ] - [ 0.0000006400000000, -0.0000005300000000, -0.0007937100000000 ] - [ 0.0000004300000000, 0.0000001000000000, -0.0007190000000000 ] - [ -0.0000012600000000, 0.0000001000000000, -0.0007189900000000 ] - [ -0.0000006700000000, 0.0000007900000000, -0.0007195700000000 ] - [ -0.0000006900000000, -0.0000005000000000, -0.0007184200000000 ] - [ 0.0000001500000000, -0.0000003200000000, -0.0010383300000000 ] - [ 0.0000004300000000, -0.0000003500000000, -0.0010383600000000 ] - [ 0.0000007300000000, -0.0000001700000000, -0.0010382900000000 ] - [ 0.0000006900000000, -0.0000005000000000, -0.0010383400000000 ] - [ 0.0000003800000000, -0.0000001400000000, -0.0009980200000000 ] - [ 0.0000004900000000, -0.0000001900000000, -0.0009980400000000 ] - [ 0.0000001800000000, -0.0000003500000000, -0.0009980300000000 ] - [ 0.0000001500000000, 0.0000000200000000, -0.0009980100000000 ] - [ -0.0000072400000000, -0.0000000500000000, -0.0008747900000000 ] - [ 0.0001235300000000, 0.0000000200000000, -0.0008753200000000 ] - [ -0.0000161400000000, 0.0000050900000000, -0.0008746900000000 ] - [ -0.0000158400000000, -0.0000050200000000, -0.0008740400000000 ] - [ -0.0273405000000000, -0.0001856800000000, -0.0012158400000000 ] - [ 0.0106363900000000, -0.0000055900000000, -0.0009568800000000 ] - [ 0.0019679200000000, -0.0049950500000000, -0.0008374200000000 ] - [ 0.0019778300000000, 0.0050081000000000, -0.0010688000000000 ] - [ 0.0000054000000000, 0.0000361000000000, 0.0012040200000000 ] - [ 0.0000054300000000, -0.0000358600000000, 0.0011785900000000 ] - [ 0.0000677500000000, 0.0000001900000000, 0.0011914200000000 ] - [ -0.0000879000000000, 0.0000001600000000, 0.0011913400000000 ] - [ -0.0000003800000000, 0.0000002100000000, -0.0011692400000000 ] - [ -0.0000000600000000, 0.0000002300000000, -0.0011692600000000 ] - [ -0.0000001500000000, 0.0000001100000000, -0.0011692200000000 ] - [ -0.0000001700000000, 0.0000003400000000, -0.0011692000000000 ] - [ 0.0000327800000000, -0.0000001100000000, -0.0007696800000000 ] - [ 0.0000288300000000, -0.0000003200000000, -0.0007701300000000 ] - [ -0.0000466400000000, -0.0000439100000000, -0.0006087700000000 ] - [ -0.0000468300000000, 0.0000433700000000, -0.0009307000000000 ] - [ 0.0000006000000000, -0.0000002500000000, 0.0006406700000000 ] - [ 0.0000006400000000, 0.0000000300000000, 0.0006407700000000 ] - [ 0.0000003600000000, -0.0000001100000000, 0.0006406800000000 ] - [ -0.0000001700000000, -0.0000001000000000, 0.0006406800000000 ] - [ 0.0004597400000000, -0.0002755300000000, 0.0003730500000000 ] - [ 0.0004548200000000, 0.0002687400000000, 0.0015988800000000 ] - [ -0.0000140500000000, -0.0000004000000000, 0.0009930600000000 ] - [ -0.0000215700000000, -0.0000006100000000, 0.0009932900000000 ] - [ 0.0000002200000000, -0.0000000600000000, 0.0010574600000000 ] - [ 0.0000002000000000, 0.0000003700000000, 0.0010572700000000 ] - [ -0.0000001800000000, 0.0000001300000000, 0.0010573700000000 ] - [ -0.0000007200000000, 0.0000001000000000, 0.0010573800000000 ] - [ -0.0000006100000000, 0.0000003600000000, -0.0010363000000000 ] - [ -0.0000006000000000, 0.0000003500000000, -0.0010362500000000 ] - [ -0.0000002800000000, 0.0000001900000000, -0.0010362800000000 ] - [ -0.0000002900000000, 0.0000005500000000, -0.0010362500000000 ] - [ -0.0000002200000000, -0.0000000600000000, 0.0008843000000000 ] - [ -0.0000005000000000, 0.0000004300000000, 0.0008866300000000 ] - [ -0.0000007800000000, 0.0000003100000000, 0.0008855100000000 ] - [ 0.0000005100000000, 0.0000001100000000, 0.0008853200000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0008285200000000 ] - [ -0.0000001000000000, -0.0000002900000000, 0.0008286800000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0008286100000000 ] - [ 0.0000002700000000, -0.0000001200000000, 0.0008286200000000 ] - [ 0.0000018000000000, -0.0000012000000000, 0.0013088600000000 ] - [ 0.0000018300000000, 0.0000009400000000, 0.0013032700000000 ] - [ -0.0000000300000000, -0.0000001200000000, 0.0013061200000000 ] - [ -0.0000012100000000, -0.0000001100000000, 0.0013061000000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000001200000000, -0.0001883500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001879600000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0001883500000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0001883500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003070900000000 ] - [ 0.0000000000000000, 0.0000052000000000, 0.0003178500000000 ] - [ -0.0000045000000000, -0.0000026000000000, 0.0003178500000000 ] - [ 0.0000045000000000, -0.0000026000000000, 0.0003178500000000 ] - [ 0.0000000000000000, -0.0000710200000000, -0.0000895200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000659500000000 ] - [ -0.0000615000000000, 0.0000355100000000, -0.0000895200000000 ] - [ 0.0000615000000000, 0.0000355100000000, -0.0000895200000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0001386600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001381100000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0001386600000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0001386600000000 ] - [ 0.0000000000000000, -0.0000021600000000, -0.0000955700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000984200000000 ] - [ -0.0000018700000000, 0.0000010800000000, -0.0000955700000000 ] - [ 0.0000018700000000, 0.0000010800000000, -0.0000955700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004638500000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0004633000000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0004633000000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0004633000000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0001683800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001680400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001683800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001683800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000502900000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0000497700000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0000497700000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0000497700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000955300000000 ] - [ 0.0000000000000000, 0.0002863100000000, 0.0002114000000000 ] - [ -0.0002479500000000, -0.0001431600000000, 0.0002114000000000 ] - [ 0.0002479500000000, -0.0001431600000000, 0.0002114000000000 ] - [ 0.0000000000000000, -0.0092778200000000, 0.0085682300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0024718600000000 ] - [ -0.0080348300000000, 0.0046389100000000, 0.0085682300000000 ] - [ 0.0080348300000000, 0.0046389100000000, 0.0085682300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010698000000000 ] - [ 0.0000000000000000, -0.0000003400000000, -0.0010659200000000 ] - [ 0.0000002900000000, 0.0000001700000000, -0.0010659200000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0010659200000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0008893500000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0008893500000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0008893500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008891400000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0012838600000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0012838600000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0012838600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012837300000000 ] - [ 0.0035397400000000, -0.0020436700000000, 0.0044589600000000 ] - [ -0.0035397400000000, -0.0020436700000000, 0.0044589600000000 ] - [ 0.0000000000000000, 0.0040873300000000, 0.0044589600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002935100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007308400000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0007314400000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007314400000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007314400000000 ] - [ 0.0000000000000000, 0.0000048100000000, -0.0006568200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006573600000000 ] - [ 0.0000041600000000, -0.0000024000000000, -0.0006568200000000 ] - [ -0.0000041600000000, -0.0000024000000000, -0.0006568200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009767300000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0009758300000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0009758300000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0009758300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009364800000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0009351800000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0009351800000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0009351800000000 ] - [ 0.0000000000000000, -0.0000136500000000, -0.0008973600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005199800000000 ] - [ -0.0000118200000000, 0.0000068300000000, -0.0008973600000000 ] - [ 0.0000118200000000, 0.0000068300000000, -0.0008973600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0380614300000000 ] - [ 0.0000000000000000, -0.0001300300000000, -0.0027279200000000 ] - [ 0.0001126100000000, 0.0000650200000000, -0.0027279200000000 ] - [ -0.0001126100000000, 0.0000650200000000, -0.0027279200000000 ] - [ 0.0000129100000000, -0.0000074500000000, 0.0012341300000000 ] - [ -0.0000129100000000, -0.0000074500000000, 0.0012341300000000 ] - [ 0.0000000000000000, 0.0000149100000000, 0.0012341300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013095800000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0011071000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011073700000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0011071000000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0011071000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007951800000000 ] - [ 0.0000000000000000, 0.0000495800000000, -0.0006655300000000 ] - [ -0.0000429400000000, -0.0000247900000000, -0.0006655300000000 ] - [ 0.0000429400000000, -0.0000247900000000, -0.0006655300000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0007033500000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0007033500000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0007033500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007029500000000 ] - [ -0.0004662200000000, 0.0002691700000000, 0.0016090600000000 ] - [ 0.0004662200000000, 0.0002691700000000, 0.0016090600000000 ] - [ 0.0000000000000000, -0.0005383400000000, 0.0016090600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008987500000000 ] - [ 0.0000001800000000, -0.0000001100000000, 0.0011197100000000 ] - [ -0.0000001800000000, -0.0000001100000000, 0.0011197100000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0011197100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011195400000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0009746300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009747800000000 ] - [ -0.0000000600000000, 0.0000000400000000, -0.0009746300000000 ] - [ 0.0000000600000000, 0.0000000400000000, -0.0009746300000000 ] - [ -0.0000009300000000, 0.0000005400000000, 0.0009474300000000 ] - [ 0.0000009300000000, 0.0000005400000000, 0.0009474300000000 ] - [ 0.0000000000000000, -0.0000010700000000, 0.0009474300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009474100000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0008903500000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0008903500000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0008903500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008910200000000 ] - [ 0.0000010400000000, -0.0000006000000000, 0.0013702800000000 ] - [ -0.0000010400000000, -0.0000006000000000, 0.0013702800000000 ] - [ 0.0000000000000000, 0.0000012000000000, 0.0013702800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013614600000000 ]- atom: 77 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000000500000000, 0.0000613200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000608900000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0000613200000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0000613200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005734500000000 ] - [ 0.0000000000000000, -0.0000054000000000, 0.0005624200000000 ] - [ 0.0000046700000000, 0.0000027000000000, 0.0005624200000000 ] - [ -0.0000046700000000, 0.0000027000000000, 0.0005624200000000 ] - [ 0.0000000000000000, 0.0000704100000000, 0.0001773500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001537500000000 ] - [ 0.0000609700000000, -0.0000352000000000, 0.0001773500000000 ] - [ -0.0000609700000000, -0.0000352000000000, 0.0001773500000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0001111000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001104600000000 ] - [ -0.0000001300000000, 0.0000000800000000, 0.0001111000000000 ] - [ 0.0000001300000000, 0.0000000800000000, 0.0001111000000000 ] - [ 0.0000000000000000, 0.0000021700000000, 0.0001526100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001553800000000 ] - [ 0.0000018800000000, -0.0000010900000000, 0.0001526100000000 ] - [ -0.0000018800000000, -0.0000010900000000, 0.0001526100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002132000000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0002137900000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0002137900000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0002137900000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0000801300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000798700000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0000801300000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0000801300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002008400000000 ] - [ 0.0000000000000000, 0.0000003500000000, 0.0002004000000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0002004000000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0002004000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003578900000000 ] - [ 0.0000000000000000, -0.0002937300000000, 0.0002413100000000 ] - [ 0.0002543700000000, 0.0001468600000000, 0.0002413100000000 ] - [ -0.0002543700000000, 0.0001468600000000, 0.0002413100000000 ] - [ 0.0000000000000000, 0.0089980300000000, -0.0094886800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034790200000000 ] - [ 0.0077925200000000, -0.0044990100000000, -0.0094886800000000 ] - [ -0.0077925200000000, -0.0044990100000000, -0.0094886800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011896400000000 ] - [ 0.0000000000000000, 0.0000003500000000, -0.0011934900000000 ] - [ -0.0000003000000000, -0.0000001700000000, -0.0011934900000000 ] - [ 0.0000003000000000, -0.0000001700000000, -0.0011934900000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0007647200000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0007647200000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0007647200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007641900000000 ] - [ -0.0000000300000000, 0.0000000100000000, 0.0011591800000000 ] - [ 0.0000000300000000, 0.0000000100000000, 0.0011591800000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0011591800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011593100000000 ] - [ -0.0034880500000000, 0.0020138300000000, -0.0030263800000000 ] - [ 0.0034880500000000, 0.0020138300000000, -0.0030263800000000 ] - [ 0.0000000000000000, -0.0040276500000000, -0.0030263800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016620700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008569800000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0008564300000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0008564300000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0008564300000000 ] - [ 0.0000000000000000, -0.0000049500000000, -0.0007815700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007810800000000 ] - [ -0.0000042800000000, 0.0000024700000000, -0.0007815700000000 ] - [ 0.0000042800000000, 0.0000024700000000, -0.0007815700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011003700000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0011012900000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0011012900000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0011012900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010599000000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0010613200000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0010613200000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0010613200000000 ] - [ 0.0000000000000000, 0.0000141200000000, -0.0008503200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012376400000000 ] - [ 0.0000122300000000, -0.0000070600000000, -0.0008503200000000 ] - [ -0.0000122300000000, -0.0000070600000000, -0.0008503200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0357256000000000 ] - [ 0.0000000000000000, 0.0001370400000000, 0.0008305600000000 ] - [ -0.0001186800000000, -0.0000685200000000, 0.0008305600000000 ] - [ 0.0001186800000000, -0.0000685200000000, 0.0008305600000000 ] - [ -0.0000128700000000, 0.0000074300000000, 0.0011481200000000 ] - [ 0.0000128700000000, 0.0000074300000000, 0.0011481200000000 ] - [ 0.0000000000000000, -0.0000148600000000, 0.0011481200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010734100000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0012318300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012317600000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0012318300000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0012318300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007454400000000 ] - [ 0.0000000000000000, -0.0000495100000000, -0.0008743500000000 ] - [ 0.0000428800000000, 0.0000247600000000, -0.0008743500000000 ] - [ -0.0000428800000000, 0.0000247600000000, -0.0008743500000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0005780200000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0005780200000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0005780200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005782900000000 ] - [ 0.0004813700000000, -0.0002779200000000, 0.0003557400000000 ] - [ -0.0004813700000000, -0.0002779200000000, 0.0003557400000000 ] - [ 0.0000000000000000, 0.0005558400000000, 0.0003557400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010898000000000 ] - [ -0.0000001600000000, 0.0000000900000000, 0.0009947300000000 ] - [ 0.0000001600000000, 0.0000000900000000, 0.0009947300000000 ] - [ 0.0000000000000000, -0.0000001900000000, 0.0009947300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009949900000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0010983000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010982100000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0010983000000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0010983000000000 ] - [ 0.0000012300000000, -0.0000007100000000, 0.0008232200000000 ] - [ -0.0000012300000000, -0.0000007100000000, 0.0008232200000000 ] - [ 0.0000000000000000, 0.0000014200000000, 0.0008232200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008229600000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0007665700000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0007665700000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0007665700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007658900000000 ] - [ -0.0000010600000000, 0.0000006100000000, 0.0012414600000000 ] - [ 0.0000010600000000, 0.0000006100000000, 0.0012414600000000 ] - [ 0.0000000000000000, -0.0000012300000000, 0.0012414600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012505900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000000800000000, -0.0000000900000000, -0.0000641600000000 ] - [ -0.0000000700000000, -0.0000000500000000, -0.0000645100000000 ] - [ 0.0000005100000000, -0.0000000600000000, -0.0000643300000000 ] - [ -0.0000000400000000, -0.0000000600000000, -0.0000643400000000 ] - [ 0.0000000700000000, 0.0000000900000000, 0.0004393300000000 ] - [ 0.0000001200000000, -0.0000003000000000, 0.0004393700000000 ] - [ 0.0000004300000000, -0.0000000700000000, 0.0004393300000000 ] - [ 0.0000006500000000, -0.0000000500000000, 0.0004393200000000 ] - [ 0.0057019300000000, 0.0031370000000000, 0.0060504800000000 ] - [ 0.0059625600000000, -0.0033357100000000, -0.0062398500000000 ] - [ -0.0009421100000000, -0.0000060800000000, 0.0000484600000000 ] - [ 0.0002277900000000, -0.0000130900000000, 0.0000516000000000 ] - [ 0.0000008100000000, 0.0000000200000000, -0.0000138600000000 ] - [ 0.0000008400000000, -0.0000001500000000, -0.0000154600000000 ] - [ -0.0000015500000000, 0.0000000400000000, -0.0000146200000000 ] - [ 0.0000006500000000, 0.0000000400000000, -0.0000146300000000 ] - [ -0.0000042600000000, 0.0000108100000000, 0.0000271200000000 ] - [ -0.0000052900000000, -0.0000108300000000, 0.0000293500000000 ] - [ -0.0002363900000000, 0.0000000700000000, 0.0000276700000000 ] - [ -0.0000235200000000, -0.0000002600000000, 0.0000286400000000 ] - [ 0.0000001800000000, 0.0000001400000000, -0.0003392100000000 ] - [ 0.0000001900000000, 0.0000000000000000, -0.0003391600000000 ] - [ 0.0000003300000000, -0.0000000100000000, -0.0003391700000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0003391700000000 ] - [ 0.0000002100000000, 0.0000003100000000, -0.0000451000000000 ] - [ 0.0000002000000000, -0.0000004200000000, -0.0000449100000000 ] - [ -0.0000008900000000, -0.0000001100000000, -0.0000450000000000 ] - [ -0.0000004400000000, -0.0000001200000000, -0.0000450300000000 ] - [ -0.0000000700000000, 0.0000002200000000, 0.0000743600000000 ] - [ -0.0000001000000000, -0.0000002600000000, 0.0000745600000000 ] - [ 0.0000003300000000, -0.0000000100000000, 0.0000744600000000 ] - [ 0.0000002300000000, -0.0000000600000000, 0.0000744700000000 ] - [ -0.0000002000000000, 0.0000013000000000, 0.0002285000000000 ] - [ -0.0000001600000000, -0.0000015700000000, 0.0002255700000000 ] - [ 0.0000022800000000, -0.0000001000000000, 0.0002270400000000 ] - [ -0.0000026500000000, -0.0000000700000000, 0.0002270200000000 ] - [ -0.0000121200000000, -0.0000885100000000, -0.0004139900000000 ] - [ -0.0000124300000000, 0.0000884000000000, -0.0006008500000000 ] - [ -0.0001107400000000, 0.0000001700000000, -0.0005074600000000 ] - [ 0.0001409500000000, 0.0000000200000000, -0.0005074800000000 ] - [ 0.0005984800000000, -0.0003453600000000, -0.0017170600000000 ] - [ 0.0006042000000000, 0.0003506100000000, -0.0005284300000000 ] - [ -0.0000013500000000, 0.0000001600000000, -0.0011298800000000 ] - [ -0.0000152100000000, 0.0000000500000000, -0.0011302400000000 ] - [ 0.0000006300000000, 0.0000001300000000, 0.0008276200000000 ] - [ -0.0000003300000000, 0.0000001200000000, 0.0008275800000000 ] - [ 0.0000003400000000, 0.0000005100000000, 0.0008276400000000 ] - [ 0.0000003200000000, -0.0000002400000000, 0.0008275700000000 ] - [ -0.0000002100000000, 0.0000001300000000, 0.0012220800000000 ] - [ -0.0000001000000000, 0.0000001300000000, 0.0012220900000000 ] - [ -0.0000003600000000, 0.0000000100000000, 0.0012220900000000 ] - [ -0.0000003700000000, 0.0000003000000000, 0.0012220300000000 ] - [ 0.0000313600000000, 0.0000002300000000, 0.0006849300000000 ] - [ 0.0000270100000000, 0.0000004100000000, 0.0006853700000000 ] - [ -0.0000477100000000, -0.0000427300000000, 0.0008466700000000 ] - [ -0.0000475000000000, 0.0000434600000000, 0.0005234100000000 ] - [ -0.0000000500000000, -0.0000000700000000, -0.0007934900000000 ] - [ -0.0000000800000000, -0.0000004000000000, -0.0007936000000000 ] - [ 0.0000002400000000, -0.0000002200000000, -0.0007935600000000 ] - [ 0.0000003300000000, -0.0000002300000000, -0.0007935400000000 ] - [ 0.0000002400000000, 0.0000004000000000, -0.0007186400000000 ] - [ 0.0000002400000000, -0.0000001800000000, -0.0007189700000000 ] - [ -0.0000008200000000, 0.0000001300000000, -0.0007187900000000 ] - [ -0.0000002800000000, 0.0000001400000000, -0.0007188100000000 ] - [ 0.0000005900000000, -0.0000004700000000, -0.0010382000000000 ] - [ 0.0000005900000000, -0.0000001900000000, -0.0010380900000000 ] - [ 0.0000003300000000, -0.0000003400000000, -0.0010380700000000 ] - [ -0.0000002100000000, -0.0000003300000000, -0.0010381300000000 ] - [ 0.0000010200000000, -0.0000011700000000, -0.0009980400000000 ] - [ 0.0000010400000000, 0.0000008500000000, -0.0009976900000000 ] - [ -0.0000007500000000, -0.0000001600000000, -0.0009978100000000 ] - [ -0.0000023600000000, -0.0000001700000000, -0.0009978400000000 ] - [ -0.0000006000000000, -0.0000010400000000, -0.0008742800000000 ] - [ -0.0000003400000000, 0.0000010300000000, -0.0008745600000000 ] - [ -0.0000019100000000, -0.0000000100000000, -0.0008743600000000 ] - [ 0.0000013300000000, 0.0000001800000000, -0.0008745200000000 ] - [ 0.0000060900000000, 0.0000360700000000, -0.0009405600000000 ] - [ 0.0000060800000000, -0.0000359000000000, -0.0009663200000000 ] - [ 0.0000684300000000, 0.0000000600000000, -0.0009535900000000 ] - [ -0.0000872200000000, 0.0000000400000000, -0.0009535300000000 ] - [ -0.0273234800000000, 0.0001852900000000, 0.0014549300000000 ] - [ 0.0106254300000000, 0.0000053700000000, 0.0011954800000000 ] - [ 0.0019939900000000, -0.0049920100000000, 0.0013056400000000 ] - [ 0.0019839900000000, 0.0049798400000000, 0.0010767900000000 ] - [ -0.0000002200000000, -0.0000000100000000, -0.0011690700000000 ] - [ -0.0000001900000000, 0.0000004600000000, -0.0011690200000000 ] - [ -0.0000001700000000, 0.0000002200000000, -0.0011689800000000 ] - [ 0.0000001800000000, 0.0000002300000000, -0.0011690400000000 ] - [ 0.0018252100000000, -0.0021988500000000, 0.0027265100000000 ] - [ 0.0018204500000000, 0.0022211800000000, -0.0042923400000000 ] - [ -0.0020049700000000, 0.0000057500000000, -0.0007638500000000 ] - [ -0.0007191700000000, 0.0000049000000000, -0.0007680500000000 ] - [ 0.0000001600000000, -0.0000001100000000, 0.0006411300000000 ] - [ 0.0000004400000000, -0.0000001100000000, 0.0006411100000000 ] - [ 0.0000007100000000, 0.0000000600000000, 0.0006410700000000 ] - [ 0.0000007100000000, -0.0000002700000000, 0.0006410900000000 ] - [ 0.0000000500000000, -0.0000001000000000, 0.0009929000000000 ] - [ 0.0000014600000000, -0.0000001500000000, 0.0009928900000000 ] - [ 0.0000003400000000, -0.0000007600000000, 0.0009887000000000 ] - [ 0.0000003200000000, 0.0000005400000000, 0.0009970700000000 ] - [ -0.0000001900000000, 0.0000001700000000, 0.0010577300000000 ] - [ 0.0000008100000000, 0.0000001500000000, 0.0010577700000000 ] - [ -0.0000004300000000, -0.0000006000000000, 0.0010580400000000 ] - [ -0.0000004500000000, 0.0000008300000000, 0.0010574600000000 ] - [ -0.0000001400000000, 0.0000001700000000, -0.0010361100000000 ] - [ -0.0000001400000000, 0.0000005600000000, -0.0010360700000000 ] - [ 0.0000000300000000, 0.0000004500000000, -0.0010358400000000 ] - [ 0.0000002100000000, 0.0000003600000000, -0.0010360700000000 ] - [ 0.0000312600000000, 0.0000000400000000, 0.0008857000000000 ] - [ 0.0000271200000000, -0.0000003700000000, 0.0008856900000000 ] - [ -0.0000476600000000, -0.0000427300000000, 0.0008430100000000 ] - [ -0.0000481900000000, 0.0000439400000000, 0.0009291100000000 ] - [ 0.0000011400000000, -0.0000001000000000, 0.0008289200000000 ] - [ 0.0000000900000000, -0.0000001200000000, 0.0008290300000000 ] - [ 0.0000006100000000, 0.0000001800000000, 0.0008289800000000 ] - [ 0.0000005800000000, -0.0000004200000000, 0.0008290100000000 ] - [ 0.0000002300000000, -0.0000001400000000, 0.0013064800000000 ] - [ 0.0000004300000000, -0.0000001400000000, 0.0013064400000000 ] - [ 0.0000000700000000, -0.0000003200000000, 0.0013065700000000 ] - [ 0.0000000600000000, 0.0000001000000000, 0.0013063800000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000004000000000, 0.0000002300000000, -0.0001907400000000 ] - [ -0.0000004000000000, 0.0000002300000000, -0.0001907400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001906600000000 ] - [ 0.0000000000000000, -0.0000004600000000, -0.0001907400000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0003128300000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0003128300000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0003128300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003132700000000 ] - [ 0.0077995700000000, 0.0045030800000000, 0.0090260800000000 ] - [ -0.0077995700000000, 0.0045030800000000, 0.0090260800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030061100000000 ] - [ 0.0000000000000000, -0.0090061700000000, 0.0090260800000000 ] - [ -0.0000103600000000, -0.0000059800000000, -0.0001431400000000 ] - [ 0.0000103600000000, -0.0000059800000000, -0.0001431400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001337600000000 ] - [ 0.0000000000000000, 0.0000119600000000, -0.0001431400000000 ] - [ 0.0000471200000000, 0.0000272100000000, 0.0000442800000000 ] - [ -0.0000471200000000, 0.0000272100000000, 0.0000442800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002929500000000 ] - [ 0.0000000000000000, -0.0000544100000000, 0.0000442800000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0004659400000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0004659400000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0004659400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004657000000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0001709500000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0001709500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001712700000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0001709500000000 ] - [ -0.0000001800000000, 0.0000001000000000, -0.0000521200000000 ] - [ 0.0000001800000000, 0.0000001000000000, -0.0000521200000000 ] - [ 0.0000000000000000, -0.0000002000000000, -0.0000521200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000516800000000 ] - [ 0.0000027600000000, -0.0000015900000000, 0.0001016300000000 ] - [ -0.0000027600000000, -0.0000015900000000, 0.0001016300000000 ] - [ 0.0000000000000000, 0.0000031800000000, 0.0001016300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000997700000000 ] - [ 0.0000608100000000, 0.0000351100000000, -0.0006427300000000 ] - [ -0.0000608100000000, 0.0000351100000000, -0.0006427300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006192400000000 ] - [ 0.0000000000000000, -0.0000702200000000, -0.0006427300000000 ] - [ -0.0006040300000000, 0.0003487400000000, -0.0004661800000000 ] - [ 0.0006040300000000, 0.0003487400000000, -0.0004661800000000 ] - [ 0.0000000000000000, -0.0006974700000000, -0.0004661800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012264600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008905500000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0008898400000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0008898400000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0008898400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012838400000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0012851400000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0012851400000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0012851400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006612500000000 ] - [ 0.0000000000000000, 0.0000493100000000, 0.0007893700000000 ] - [ -0.0000427100000000, -0.0000246600000000, 0.0007893700000000 ] - [ 0.0000427100000000, -0.0000246600000000, 0.0007893700000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0007295500000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0007295500000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0007295500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007299000000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0006544600000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0006544600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006547600000000 ] - [ 0.0000000000000000, -0.0000002000000000, -0.0006544600000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0009736100000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0009736100000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0009736100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009739500000000 ] - [ -0.0000002000000000, 0.0000001100000000, -0.0009390700000000 ] - [ 0.0000002000000000, 0.0000001100000000, -0.0009390700000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0009390700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009108800000000 ] - [ -0.0000005500000000, -0.0000003200000000, -0.0008108200000000 ] - [ 0.0000005500000000, -0.0000003200000000, -0.0008108200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008082900000000 ] - [ 0.0000000000000000, 0.0000006300000000, -0.0008108200000000 ] - [ 0.0000127600000000, -0.0000073600000000, -0.0009092000000000 ] - [ -0.0000127600000000, -0.0000073600000000, -0.0009092000000000 ] - [ 0.0000000000000000, 0.0000147300000000, -0.0009092000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008345300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0355374400000000 ] - [ 0.0000000000000000, -0.0001355600000000, -0.0005765500000000 ] - [ 0.0001174000000000, 0.0000677800000000, -0.0005765500000000 ] - [ -0.0001174000000000, 0.0000677800000000, -0.0005765500000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0011046900000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0011046900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011048800000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0011046900000000 ] - [ 0.0034845700000000, -0.0020118200000000, 0.0029446500000000 ] - [ -0.0034845700000000, -0.0020118200000000, 0.0029446500000000 ] - [ 0.0000000000000000, 0.0040236300000000, 0.0029446500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017437500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007033900000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0007041700000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0007041700000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0007041700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010523500000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0010561800000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0010561800000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0010561800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011179700000000 ] - [ 0.0000000000000000, 0.0000049400000000, 0.0011213300000000 ] - [ -0.0000042800000000, -0.0000024700000000, 0.0011213300000000 ] - [ 0.0000042800000000, -0.0000024700000000, 0.0011213300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009726700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009726700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009721600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009726700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008601800000000 ] - [ 0.0000000000000000, -0.0001893200000000, 0.0009905800000000 ] - [ 0.0001639500000000, 0.0000946600000000, 0.0009905800000000 ] - [ -0.0001639500000000, 0.0000946600000000, 0.0009905800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008919600000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0008913300000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0008913300000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0008913300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013680700000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0013695400000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0013695400000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0013695400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000003800000000, -0.0000002200000000, 0.0000619000000000 ] - [ 0.0000003800000000, -0.0000002200000000, 0.0000619000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000618400000000 ] - [ 0.0000000000000000, 0.0000004400000000, 0.0000619000000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0005656200000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0005656200000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0005656200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005651500000000 ] - [ -0.0080420600000000, -0.0046430900000000, -0.0090338600000000 ] - [ 0.0080420600000000, -0.0046430900000000, -0.0090338600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029271800000000 ] - [ 0.0000000000000000, 0.0092861700000000, -0.0090338600000000 ] - [ 0.0000101000000000, 0.0000058300000000, 0.0001133800000000 ] - [ -0.0000101000000000, 0.0000058300000000, 0.0001133800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001042400000000 ] - [ 0.0000000000000000, -0.0000116600000000, 0.0001133800000000 ] - [ -0.0000458500000000, -0.0000264700000000, 0.0000142500000000 ] - [ 0.0000458500000000, -0.0000264700000000, 0.0000142500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003430800000000 ] - [ 0.0000000000000000, 0.0000529400000000, 0.0000142500000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0002137500000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0002137500000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0002137500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002140100000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0000801600000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0000801600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000805500000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0000801600000000 ] - [ 0.0000001600000000, -0.0000000900000000, 0.0002009000000000 ] - [ -0.0000001600000000, -0.0000000900000000, 0.0002009000000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0002009000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002004700000000 ] - [ -0.0000027800000000, 0.0000016000000000, 0.0003516000000000 ] - [ 0.0000027800000000, 0.0000016000000000, 0.0003516000000000 ] - [ 0.0000000000000000, -0.0000032100000000, 0.0003516000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003534700000000 ] - [ -0.0000613300000000, -0.0000354100000000, -0.0003735000000000 ] - [ 0.0000613300000000, -0.0000354100000000, -0.0003735000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003969400000000 ] - [ 0.0000000000000000, 0.0000708200000000, -0.0003735000000000 ] - [ 0.0005845300000000, -0.0003374800000000, -0.0017691000000000 ] - [ -0.0005845300000000, -0.0003374800000000, -0.0017691000000000 ] - [ 0.0000000000000000, 0.0006749600000000, -0.0017691000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010336500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007629700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007635700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007635700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007635700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011588400000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0011574200000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0011574200000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0011574200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007079600000000 ] - [ 0.0000000000000000, -0.0000493400000000, 0.0005791700000000 ] - [ 0.0000427300000000, 0.0000246700000000, 0.0005791700000000 ] - [ -0.0000427300000000, 0.0000246700000000, 0.0005791700000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0008555300000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0008555300000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0008555300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008552700000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0007810600000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0007810600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007807000000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0007810600000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0011006600000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0011006600000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0011006600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011003400000000 ] - [ 0.0000001800000000, -0.0000001100000000, -0.0010546400000000 ] - [ -0.0000001800000000, -0.0000001100000000, -0.0010546400000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0010546400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010823500000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0009360900000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0009360900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009382500000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0009360900000000 ] - [ -0.0000128000000000, 0.0000073900000000, -0.0009952900000000 ] - [ 0.0000128000000000, 0.0000073900000000, -0.0009952900000000 ] - [ 0.0000000000000000, -0.0000147800000000, -0.0009952900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010705900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0383589100000000 ] - [ 0.0000000000000000, 0.0001285900000000, 0.0029486400000000 ] - [ -0.0001113700000000, -0.0000643000000000, 0.0029486400000000 ] - [ 0.0001113700000000, -0.0000643000000000, 0.0029486400000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0012310800000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0012310800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012308600000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0012310800000000 ] - [ -0.0035361800000000, 0.0020416200000000, -0.0045445700000000 ] - [ 0.0035361800000000, 0.0020416200000000, -0.0045445700000000 ] - [ 0.0000000000000000, -0.0040832300000000, -0.0045445700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002073500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005774200000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0005765600000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0005765600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0005765600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009314400000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0009276800000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0009276800000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0009276800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009960000000000 ] - [ 0.0000000000000000, -0.0000048300000000, 0.0009926900000000 ] - [ 0.0000041900000000, 0.0000024200000000, 0.0009926900000000 ] - [ -0.0000041900000000, 0.0000024200000000, 0.0009926900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010972400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010972400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010970500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010972400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009071400000000 ] - [ 0.0000000000000000, 0.0001844100000000, 0.0007805600000000 ] - [ -0.0001597000000000, -0.0000922000000000, 0.0007805600000000 ] - [ 0.0001597000000000, -0.0000922000000000, 0.0007805600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007641400000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0007648200000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0007648200000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0007648200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012432100000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0012417700000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0012417700000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0012417700000000 ]- atom: 85 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000000600000000, -0.0000000500000000, -0.0000638000000000 ] - [ 0.0000000700000000, -0.0000000800000000, -0.0000638000000000 ] - [ -0.0000002500000000, -0.0000002600000000, -0.0000638100000000 ] - [ -0.0000002900000000, 0.0000001500000000, -0.0000637900000000 ] - [ 0.0001413000000000, -0.0000001900000000, 0.0004399300000000 ] - [ -0.0001109300000000, -0.0000000400000000, 0.0004399000000000 ] - [ -0.0000124400000000, 0.0000885200000000, 0.0005335000000000 ] - [ -0.0000122000000000, -0.0000888800000000, 0.0003461900000000 ] - [ -0.0000000900000000, -0.0000000200000000, 0.0000436000000000 ] - [ 0.0000000700000000, 0.0000000100000000, 0.0000436100000000 ] - [ -0.0000003700000000, -0.0000002100000000, 0.0000436500000000 ] - [ -0.0000003400000000, 0.0000003000000000, 0.0000436400000000 ] - [ -0.0000000200000000, -0.0000000600000000, -0.0000141000000000 ] - [ -0.0000001900000000, -0.0000000200000000, -0.0000141000000000 ] - [ 0.0000006500000000, 0.0000005300000000, -0.0000140900000000 ] - [ 0.0000006800000000, -0.0000004800000000, -0.0000140800000000 ] - [ 0.0000002100000000, 0.0000000000000000, 0.0000281700000000 ] - [ -0.0000003700000000, -0.0000000300000000, 0.0000281800000000 ] - [ -0.0000002900000000, 0.0000000500000000, 0.0000281900000000 ] - [ -0.0000003600000000, 0.0000000100000000, 0.0000282300000000 ] - [ -0.0000236600000000, -0.0000002000000000, -0.0003395900000000 ] - [ -0.0002357400000000, 0.0000001000000000, -0.0003386500000000 ] - [ -0.0000052600000000, -0.0000108900000000, -0.0003402900000000 ] - [ -0.0000043400000000, 0.0000109100000000, -0.0003381500000000 ] - [ 0.0000007900000000, -0.0000001100000000, -0.0000444600000000 ] - [ -0.0000018700000000, -0.0000000400000000, -0.0000444900000000 ] - [ -0.0000000300000000, 0.0000010100000000, -0.0000448200000000 ] - [ 0.0000000900000000, -0.0000011900000000, -0.0000441100000000 ] - [ 0.0002265900000000, -0.0000131500000000, 0.0000664900000000 ] - [ -0.0009419500000000, -0.0000061800000000, 0.0000696400000000 ] - [ 0.0059711200000000, -0.0033413700000000, 0.0063645200000000 ] - [ 0.0057100100000000, 0.0031423200000000, -0.0059386600000000 ] - [ -0.0000034100000000, -0.0000001300000000, 0.0002275600000000 ] - [ 0.0000031500000000, -0.0000001400000000, 0.0002275700000000 ] - [ -0.0000002200000000, -0.0000019300000000, 0.0002269100000000 ] - [ -0.0000002200000000, 0.0000017600000000, 0.0002282000000000 ] - [ 0.0000000100000000, 0.0000000700000000, -0.0005068800000000 ] - [ -0.0000005300000000, 0.0000000600000000, -0.0005069200000000 ] - [ -0.0000009000000000, -0.0000001500000000, -0.0005068600000000 ] - [ -0.0000009300000000, 0.0000003400000000, -0.0005069300000000 ] - [ 0.0000001100000000, -0.0000001200000000, -0.0011294600000000 ] - [ -0.0000002200000000, -0.0000001000000000, -0.0011295300000000 ] - [ 0.0000003700000000, -0.0000002700000000, -0.0011294600000000 ] - [ 0.0000003700000000, 0.0000000200000000, -0.0011295100000000 ] - [ -0.0000001500000000, 0.0000010300000000, 0.0008269400000000 ] - [ -0.0000001700000000, -0.0000007700000000, 0.0008277100000000 ] - [ -0.0000024500000000, 0.0000001200000000, 0.0008273400000000 ] - [ -0.0000017200000000, 0.0000001400000000, 0.0008272500000000 ] - [ -0.0000006000000000, -0.0000000300000000, 0.0012217000000000 ] - [ -0.0000006200000000, 0.0000002900000000, 0.0012218500000000 ] - [ -0.0000001800000000, 0.0000001600000000, 0.0012217600000000 ] - [ -0.0000003300000000, 0.0000001400000000, 0.0012217500000000 ] - [ 0.0000001400000000, 0.0000003100000000, 0.0006847200000000 ] - [ 0.0000001200000000, -0.0000000200000000, 0.0006845500000000 ] - [ -0.0000008800000000, 0.0000001500000000, 0.0006846700000000 ] - [ -0.0000001600000000, 0.0000001500000000, 0.0006846500000000 ] - [ -0.0000000300000000, -0.0000002300000000, -0.0007937500000000 ] - [ 0.0000003100000000, -0.0000002300000000, -0.0007937800000000 ] - [ 0.0000002200000000, -0.0000003600000000, -0.0007937400000000 ] - [ 0.0000001800000000, -0.0000000900000000, -0.0007938100000000 ] - [ 0.0000315700000000, 0.0000002000000000, -0.0007190000000000 ] - [ 0.0000270600000000, 0.0000003800000000, -0.0007194200000000 ] - [ -0.0000482100000000, -0.0000430500000000, -0.0008812400000000 ] - [ -0.0000480300000000, 0.0000437600000000, -0.0005569200000000 ] - [ 0.0000006600000000, -0.0000003300000000, -0.0010383500000000 ] - [ -0.0000005000000000, -0.0000003500000000, -0.0010383800000000 ] - [ -0.0000001400000000, 0.0000001400000000, -0.0010392300000000 ] - [ -0.0000001600000000, -0.0000007900000000, -0.0010374500000000 ] - [ -0.0000003200000000, -0.0000001300000000, -0.0009980400000000 ] - [ -0.0000002900000000, -0.0000001800000000, -0.0009980800000000 ] - [ 0.0000000300000000, -0.0000003600000000, -0.0009980300000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0009980700000000 ] - [ -0.0000005200000000, -0.0000000200000000, -0.0008745500000000 ] - [ 0.0000007000000000, -0.0000000400000000, -0.0008746100000000 ] - [ -0.0000005200000000, -0.0000007200000000, -0.0008704000000000 ] - [ -0.0000005400000000, 0.0000007000000000, -0.0008787800000000 ] - [ 0.0000001900000000, 0.0000000600000000, -0.0009537000000000 ] - [ 0.0000004900000000, 0.0000000700000000, -0.0009537200000000 ] - [ 0.0000003600000000, 0.0000000000000000, -0.0009537200000000 ] - [ 0.0000003500000000, 0.0000001600000000, -0.0009537400000000 ] - [ -0.0000003600000000, -0.0000001000000000, 0.0011914100000000 ] - [ -0.0000003300000000, 0.0000003800000000, 0.0011914300000000 ] - [ -0.0000003000000000, 0.0000001500000000, 0.0011914000000000 ] - [ 0.0000000700000000, 0.0000001200000000, 0.0011914000000000 ] - [ -0.0273200200000000, 0.0001861000000000, -0.0014352300000000 ] - [ 0.0106269600000000, 0.0000054600000000, -0.0011727400000000 ] - [ 0.0019945200000000, -0.0049925200000000, -0.0012830100000000 ] - [ 0.0019844900000000, 0.0049805300000000, -0.0010545500000000 ] - [ -0.0000001300000000, -0.0000000300000000, -0.0007697100000000 ] - [ -0.0000000100000000, -0.0000000500000000, -0.0007697400000000 ] - [ 0.0000001200000000, -0.0000002100000000, -0.0007697700000000 ] - [ 0.0000001300000000, 0.0000001200000000, -0.0007696000000000 ] - [ 0.0006023600000000, 0.0003495700000000, 0.0000407700000000 ] - [ 0.0005966300000000, -0.0003443200000000, 0.0012277700000000 ] - [ -0.0000153500000000, 0.0000000800000000, 0.0006417000000000 ] - [ -0.0000014200000000, 0.0000001800000000, 0.0006414300000000 ] - [ 0.0000001400000000, 0.0000001200000000, 0.0009915000000000 ] - [ -0.0000000800000000, -0.0000004100000000, 0.0009938000000000 ] - [ 0.0000009300000000, -0.0000001200000000, 0.0009925900000000 ] - [ -0.0000003900000000, -0.0000002900000000, 0.0009927000000000 ] - [ 0.0000001100000000, 0.0000003100000000, 0.0010573500000000 ] - [ 0.0000000900000000, 0.0000000000000000, 0.0010575300000000 ] - [ -0.0000006900000000, 0.0000001300000000, 0.0010574400000000 ] - [ -0.0000001600000000, 0.0000001100000000, 0.0010574500000000 ] - [ 0.0000320800000000, 0.0000002400000000, -0.0010362600000000 ] - [ 0.0000283600000000, -0.0000001400000000, -0.0010362100000000 ] - [ -0.0000470900000000, -0.0000428200000000, -0.0009937400000000 ] - [ -0.0000475500000000, 0.0000445500000000, -0.0010795200000000 ] - [ -0.0000003400000000, -0.0000000900000000, 0.0008854900000000 ] - [ -0.0000003700000000, 0.0000004000000000, 0.0008854600000000 ] - [ -0.0000001500000000, 0.0000000500000000, 0.0008852200000000 ] - [ 0.0000000600000000, 0.0000001100000000, 0.0008854000000000 ] - [ 0.0018205200000000, 0.0022213300000000, 0.0043525500000000 ] - [ 0.0018253000000000, -0.0021991300000000, -0.0026683900000000 ] - [ -0.0007192500000000, 0.0000048100000000, 0.0008272700000000 ] - [ -0.0020052600000000, 0.0000057000000000, 0.0008230800000000 ] - [ 0.0000057900000000, -0.0000362000000000, 0.0013190100000000 ] - [ 0.0000058100000000, 0.0000359700000000, 0.0012932000000000 ] - [ -0.0000874300000000, -0.0000001500000000, 0.0013061700000000 ] - [ 0.0000683000000000, -0.0000001400000000, 0.0013062500000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001903200000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0001898200000000 ] - [ 0.0000001100000000, 0.0000000700000000, -0.0001898200000000 ] - [ -0.0000001100000000, 0.0000000700000000, -0.0001898200000000 ] - [ 0.0000000000000000, 0.0000709800000000, 0.0003055400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003290100000000 ] - [ 0.0000614700000000, -0.0000354900000000, 0.0003055400000000 ] - [ -0.0000614700000000, -0.0000354900000000, 0.0003055400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000825300000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0000823200000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0000823200000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0000823200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001401000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001397400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001397400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001397400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000973300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000977600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000977600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000977600000000 ] - [ 0.0000000000000000, 0.0000527500000000, -0.0003251200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006535800000000 ] - [ 0.0000456900000000, -0.0000263800000000, -0.0003251200000000 ] - [ -0.0000456900000000, -0.0000263800000000, -0.0003251200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001638500000000 ] - [ 0.0000000000000000, 0.0000123500000000, -0.0001715700000000 ] - [ -0.0000106900000000, -0.0000061700000000, -0.0001715700000000 ] - [ 0.0000106900000000, -0.0000061700000000, -0.0001715700000000 ] - [ 0.0000000000000000, 0.0092966400000000, 0.0091550300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030439600000000 ] - [ 0.0080511300000000, -0.0046483200000000, 0.0091550300000000 ] - [ -0.0080511300000000, -0.0046483200000000, 0.0091550300000000 ] - [ 0.0000000000000000, 0.0000021400000000, 0.0001031000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001003100000000 ] - [ 0.0000018600000000, -0.0000010700000000, 0.0001031000000000 ] - [ -0.0000018600000000, -0.0000010700000000, 0.0001031000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006322100000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0006333400000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0006333400000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0006333400000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0010667200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010671400000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0010667200000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0010667200000000 ] - [ -0.0000008700000000, -0.0000005000000000, 0.0008844800000000 ] - [ 0.0000008700000000, -0.0000005000000000, 0.0008844800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009125100000000 ] - [ 0.0000000000000000, 0.0000010000000000, 0.0008844800000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0012844600000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0012844600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012842100000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0012844600000000 ] - [ 0.0000001700000000, 0.0000001000000000, 0.0007479400000000 ] - [ -0.0000001700000000, 0.0000001000000000, 0.0007479400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007476700000000 ] - [ 0.0000000000000000, -0.0000002000000000, 0.0007479400000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0007309700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007308400000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0007309700000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0007309700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007434300000000 ] - [ 0.0000000000000000, -0.0000498800000000, -0.0006141200000000 ] - [ 0.0000431900000000, 0.0000249400000000, -0.0006141200000000 ] - [ -0.0000431900000000, 0.0000249400000000, -0.0006141200000000 ] - [ 0.0000000000000000, 0.0000043700000000, -0.0009741400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009795200000000 ] - [ 0.0000037800000000, -0.0000021800000000, -0.0009741400000000 ] - [ -0.0000037800000000, -0.0000021800000000, -0.0009741400000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0009350800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009351500000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0009350800000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0009350800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008140600000000 ] - [ 0.0000000000000000, 0.0000003700000000, -0.0008103400000000 ] - [ -0.0000003200000000, -0.0000001800000000, -0.0008103400000000 ] - [ 0.0000003200000000, -0.0000001800000000, -0.0008103400000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0008915000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008914900000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0008915000000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0008915000000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0012543900000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0012543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012541200000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0012543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0383342300000000 ] - [ 0.0000000000000000, 0.0001284500000000, -0.0029256400000000 ] - [ -0.0001112400000000, -0.0000642300000000, -0.0029256400000000 ] - [ 0.0001112400000000, -0.0000642300000000, -0.0029256400000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0007066800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007069500000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007066800000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007066800000000 ] - [ -0.0005836600000000, -0.0003369700000000, 0.0012808800000000 ] - [ 0.0005836600000000, -0.0003369700000000, 0.0012808800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005462000000000 ] - [ 0.0000000000000000, 0.0006739500000000, 0.0012808800000000 ] - [ -0.0000009100000000, -0.0000005300000000, 0.0010553700000000 ] - [ 0.0000009100000000, -0.0000005300000000, 0.0010553700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010553000000000 ] - [ 0.0000000000000000, 0.0000010500000000, 0.0010553700000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0011205700000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0011205700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011201200000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0011205700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010599000000000 ] - [ 0.0000000000000000, 0.0001833500000000, -0.0009325900000000 ] - [ -0.0001587800000000, -0.0000916700000000, -0.0009325900000000 ] - [ 0.0001587800000000, -0.0000916700000000, -0.0009325900000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0009483700000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0009483700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009480400000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0009483700000000 ] - [ 0.0035360700000000, 0.0020415500000000, 0.0046055000000000 ] - [ -0.0035360700000000, 0.0020415500000000, 0.0046055000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001471700000000 ] - [ 0.0000000000000000, -0.0040831000000000, 0.0046055000000000 ] - [ 0.0000129500000000, 0.0000074800000000, 0.0013495400000000 ] - [ -0.0000129500000000, 0.0000074800000000, 0.0013495400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014251700000000 ] - [ 0.0000000000000000, -0.0000149500000000, 0.0013495400000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000633200000000 ] - [ 0.0000000000000000, 0.0000001000000000, 0.0000629300000000 ] - [ -0.0000000900000000, -0.0000000500000000, 0.0000629300000000 ] - [ 0.0000000900000000, -0.0000000500000000, 0.0000629300000000 ] - [ 0.0000000000000000, -0.0000703200000000, 0.0005750300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005514800000000 ] - [ -0.0000609000000000, 0.0000351600000000, 0.0005750300000000 ] - [ 0.0000609000000000, 0.0000351600000000, 0.0005750300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001704900000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001703000000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0001703000000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0001703000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001127600000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0001122900000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0001122900000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0001122900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001547200000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0001549200000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0001549200000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0001549200000000 ] - [ 0.0000000000000000, -0.0000542200000000, -0.0003553900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000185200000000 ] - [ -0.0000469500000000, 0.0000271100000000, -0.0003553900000000 ] - [ 0.0000469500000000, 0.0000271100000000, -0.0003553900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000753400000000 ] - [ 0.0000000000000000, -0.0000125500000000, 0.0000835100000000 ] - [ 0.0000108700000000, 0.0000062800000000, 0.0000835100000000 ] - [ -0.0000108700000000, 0.0000062800000000, 0.0000835100000000 ] - [ 0.0000000000000000, -0.0090164900000000, -0.0089112700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028868700000000 ] - [ -0.0078085100000000, 0.0045082500000000, -0.0089112700000000 ] - [ 0.0078085100000000, 0.0045082500000000, -0.0089112700000000 ] - [ 0.0000000000000000, -0.0000021600000000, 0.0003527800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003555600000000 ] - [ -0.0000018700000000, 0.0000010800000000, 0.0003527800000000 ] - [ 0.0000018700000000, 0.0000010800000000, 0.0003527800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003814200000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0003800400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0003800400000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0003800400000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0011922500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011917800000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0011922500000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0011922500000000 ] - [ 0.0000008800000000, 0.0000005100000000, 0.0007694400000000 ] - [ -0.0000008800000000, 0.0000005100000000, 0.0007694400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007408400000000 ] - [ 0.0000000000000000, -0.0000010200000000, 0.0007694400000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0011583000000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0011583000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011585500000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0011583000000000 ] - [ -0.0000001800000000, -0.0000001000000000, 0.0006207200000000 ] - [ 0.0000001800000000, -0.0000001000000000, 0.0006207200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006208900000000 ] - [ 0.0000000000000000, 0.0000002000000000, 0.0006207200000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0008564200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008565900000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0008564200000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0008564200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006952300000000 ] - [ 0.0000000000000000, 0.0000498200000000, -0.0008238300000000 ] - [ -0.0000431400000000, -0.0000249100000000, -0.0008238300000000 ] - [ 0.0000431400000000, -0.0000249100000000, -0.0008238300000000 ] - [ 0.0000000000000000, -0.0000044600000000, -0.0011025400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010970600000000 ] - [ -0.0000038600000000, 0.0000022300000000, -0.0011025400000000 ] - [ 0.0000038600000000, 0.0000022300000000, -0.0011025400000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0010609500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010608900000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0010609500000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0010609500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009348600000000 ] - [ 0.0000000000000000, -0.0000003700000000, -0.0009387100000000 ] - [ 0.0000003200000000, 0.0000001900000000, -0.0009387100000000 ] - [ -0.0000003200000000, 0.0000001900000000, -0.0009387100000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0010157400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010156700000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0010157400000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0010157400000000 ] - [ -0.0000000400000000, -0.0000000300000000, 0.0011277500000000 ] - [ 0.0000000400000000, -0.0000000300000000, 0.0011277500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011279300000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0011277500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0355534700000000 ] - [ 0.0000000000000000, -0.0001352800000000, 0.0005970300000000 ] - [ 0.0001171500000000, 0.0000676400000000, 0.0005970300000000 ] - [ -0.0001171500000000, 0.0000676400000000, 0.0005970300000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0008326600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008323700000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0008326600000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0008326600000000 ] - [ 0.0006030800000000, 0.0003481900000000, -0.0000208200000000 ] - [ -0.0006030800000000, 0.0003481900000000, -0.0000208200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007386100000000 ] - [ 0.0000000000000000, -0.0006963800000000, -0.0000208200000000 ] - [ 0.0000012200000000, 0.0000007100000000, 0.0009291400000000 ] - [ -0.0000012200000000, 0.0000007100000000, 0.0009291400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009289600000000 ] - [ 0.0000000000000000, -0.0000014100000000, 0.0009291400000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0009936500000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0009936500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009939600000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0009936500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010100600000000 ] - [ 0.0000000000000000, -0.0001882600000000, -0.0011412300000000 ] - [ 0.0001630400000000, 0.0000941300000000, -0.0011412300000000 ] - [ -0.0001630400000000, 0.0000941300000000, -0.0011412300000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0008217400000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0008217400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008213200000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0008217400000000 ] - [ -0.0034842800000000, -0.0020116500000000, -0.0028851200000000 ] - [ 0.0034842800000000, -0.0020116500000000, -0.0028851200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018034200000000 ] - [ 0.0000000000000000, 0.0040233000000000, -0.0028851200000000 ] - [ -0.0000129000000000, -0.0000074500000000, 0.0012617700000000 ] - [ 0.0000129000000000, -0.0000074500000000, 0.0012617700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011867000000000 ] - [ 0.0000000000000000, 0.0000148900000000, 0.0012617700000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000004000000000, -0.0000000600000000, -0.0000638000000000 ] - [ 0.0000004900000000, -0.0000000800000000, -0.0000638100000000 ] - [ 0.0000001200000000, 0.0000001300000000, -0.0000637600000000 ] - [ 0.0000000800000000, -0.0000002400000000, -0.0000638500000000 ] - [ 0.0000000500000000, -0.0000001000000000, 0.0004398800000000 ] - [ 0.0000002200000000, -0.0000001100000000, 0.0004398900000000 ] - [ -0.0000001400000000, -0.0000002600000000, 0.0004398800000000 ] - [ -0.0000001500000000, 0.0000001400000000, 0.0004398400000000 ] - [ 0.0002273600000000, 0.0000131600000000, 0.0000350900000000 ] - [ -0.0009420000000000, 0.0000061500000000, 0.0000382500000000 ] - [ 0.0057066700000000, -0.0031400000000000, -0.0059674500000000 ] - [ 0.0059676300000000, 0.0033388900000000, 0.0063304200000000 ] - [ -0.0000033400000000, -0.0000000700000000, -0.0000141300000000 ] - [ 0.0000031600000000, -0.0000000300000000, -0.0000141300000000 ] - [ -0.0000001700000000, -0.0000018000000000, -0.0000134200000000 ] - [ -0.0000001700000000, 0.0000018400000000, -0.0000147900000000 ] - [ 0.0001409600000000, 0.0000000800000000, 0.0000282100000000 ] - [ -0.0001107500000000, -0.0000001000000000, 0.0000281600000000 ] - [ -0.0000121200000000, 0.0000886100000000, -0.0000651800000000 ] - [ -0.0000124600000000, -0.0000883300000000, 0.0001215000000000 ] - [ 0.0000003900000000, 0.0000000900000000, -0.0003386500000000 ] - [ -0.0000001900000000, 0.0000000600000000, -0.0003386600000000 ] - [ -0.0000001200000000, 0.0000000100000000, -0.0003386300000000 ] - [ -0.0000002000000000, -0.0000000100000000, -0.0003386500000000 ] - [ 0.0000001600000000, -0.0000000900000000, -0.0000444700000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0000445000000000 ] - [ -0.0000002600000000, 0.0000001000000000, -0.0000444500000000 ] - [ -0.0000001500000000, -0.0000003300000000, -0.0000445400000000 ] - [ 0.0000002000000000, -0.0000000100000000, 0.0000750000000000 ] - [ -0.0000000400000000, -0.0000000300000000, 0.0000750000000000 ] - [ 0.0000008600000000, 0.0000004900000000, 0.0000750000000000 ] - [ 0.0000008300000000, -0.0000005600000000, 0.0000750100000000 ] - [ 0.0000008400000000, -0.0000001000000000, 0.0002275400000000 ] - [ -0.0000016900000000, -0.0000001200000000, 0.0002275700000000 ] - [ 0.0000001500000000, 0.0000009600000000, 0.0002279500000000 ] - [ 0.0000001700000000, -0.0000011700000000, 0.0002271900000000 ] - [ -0.0000237200000000, 0.0000003600000000, -0.0005078700000000 ] - [ -0.0002358500000000, 0.0000000100000000, -0.0005069800000000 ] - [ -0.0000042800000000, -0.0000108400000000, -0.0005064200000000 ] - [ -0.0000053200000000, 0.0000110200000000, -0.0005086300000000 ] - [ 0.0000320400000000, -0.0000001900000000, -0.0011295100000000 ] - [ 0.0000275500000000, -0.0000003600000000, -0.0011300000000000 ] - [ -0.0000471400000000, -0.0000435200000000, -0.0009680600000000 ] - [ -0.0000473500000000, 0.0000428300000000, -0.0012911900000000 ] - [ -0.0000002500000000, 0.0000003600000000, 0.0008273700000000 ] - [ -0.0000002600000000, -0.0000001000000000, 0.0008272800000000 ] - [ 0.0000001500000000, 0.0000001300000000, 0.0008273700000000 ] - [ -0.0000002300000000, 0.0000001400000000, 0.0008272900000000 ] - [ 0.0000002100000000, -0.0000000900000000, 0.0012219300000000 ] - [ 0.0000002000000000, 0.0000003500000000, 0.0012216700000000 ] - [ -0.0000001700000000, 0.0000001600000000, 0.0012217800000000 ] - [ -0.0000007300000000, 0.0000001400000000, 0.0012217900000000 ] - [ 0.0006023300000000, -0.0003497400000000, 0.0000843000000000 ] - [ 0.0005965500000000, 0.0003445700000000, 0.0012720200000000 ] - [ -0.0000018200000000, -0.0000001300000000, 0.0006853700000000 ] - [ -0.0000157300000000, -0.0000000400000000, 0.0006856300000000 ] - [ 0.0000003900000000, -0.0000002400000000, -0.0007938300000000 ] - [ 0.0000004400000000, -0.0000002400000000, -0.0007938400000000 ] - [ 0.0000001600000000, -0.0000004000000000, -0.0007938800000000 ] - [ 0.0000001200000000, -0.0000000500000000, -0.0007938000000000 ] - [ -0.0000004800000000, 0.0000001200000000, -0.0007190900000000 ] - [ -0.0000000900000000, 0.0000001100000000, -0.0007190900000000 ] - [ -0.0000002200000000, -0.0000000100000000, -0.0007191200000000 ] - [ -0.0000002500000000, 0.0000002800000000, -0.0007190600000000 ] - [ 0.0000011300000000, -0.0000003300000000, -0.0010384200000000 ] - [ 0.0000000900000000, -0.0000003400000000, -0.0010384500000000 ] - [ 0.0000006000000000, -0.0000000500000000, -0.0010383700000000 ] - [ 0.0000005700000000, -0.0000006300000000, -0.0010384100000000 ] - [ 0.0000001300000000, -0.0000001400000000, -0.0009981200000000 ] - [ 0.0000013600000000, -0.0000001900000000, -0.0009981500000000 ] - [ 0.0000001500000000, -0.0000008600000000, -0.0010022700000000 ] - [ 0.0000001300000000, 0.0000005300000000, -0.0009939700000000 ] - [ 0.0000002300000000, -0.0000000200000000, -0.0008746200000000 ] - [ -0.0000009300000000, -0.0000000300000000, -0.0008746700000000 ] - [ -0.0000005700000000, 0.0000004500000000, -0.0008737600000000 ] - [ -0.0000006000000000, -0.0000004900000000, -0.0008755800000000 ] - [ 0.0000327100000000, 0.0000002000000000, -0.0009536900000000 ] - [ 0.0000289600000000, 0.0000005700000000, -0.0009537000000000 ] - [ -0.0000469500000000, -0.0000441100000000, -0.0009970200000000 ] - [ -0.0000465000000000, 0.0000432800000000, -0.0009112400000000 ] - [ 0.0018198400000000, -0.0022210900000000, 0.0047149600000000 ] - [ 0.0018246400000000, 0.0021989600000000, -0.0023052100000000 ] - [ -0.0020055600000000, -0.0000056700000000, 0.0011858200000000 ] - [ -0.0007197600000000, -0.0000048000000000, 0.0011900300000000 ] - [ -0.0000007100000000, 0.0000002100000000, -0.0011693200000000 ] - [ -0.0000006700000000, 0.0000002300000000, -0.0011693600000000 ] - [ -0.0000003600000000, 0.0000000300000000, -0.0011693000000000 ] - [ -0.0000003700000000, 0.0000004100000000, -0.0011693200000000 ] - [ -0.0273278600000000, -0.0001857200000000, -0.0010338400000000 ] - [ 0.0106274900000000, -0.0000057500000000, -0.0007732600000000 ] - [ 0.0019849600000000, -0.0049802200000000, -0.0006550200000000 ] - [ 0.0019951100000000, 0.0049928600000000, -0.0008835900000000 ] - [ 0.0000001400000000, 0.0000001500000000, 0.0006408600000000 ] - [ 0.0000001700000000, -0.0000003800000000, 0.0006408200000000 ] - [ 0.0000005900000000, -0.0000001100000000, 0.0006408100000000 ] - [ 0.0000003300000000, -0.0000000200000000, 0.0006405700000000 ] - [ 0.0000003400000000, -0.0000010100000000, 0.0009922700000000 ] - [ 0.0000003600000000, 0.0000007500000000, 0.0009930300000000 ] - [ -0.0000011800000000, -0.0000001100000000, 0.0009926400000000 ] - [ -0.0000019400000000, -0.0000001000000000, 0.0009926000000000 ] - [ -0.0000002300000000, -0.0000000700000000, 0.0010563600000000 ] - [ -0.0000005100000000, 0.0000004200000000, 0.0010587200000000 ] - [ -0.0000008000000000, 0.0000003200000000, 0.0010576000000000 ] - [ 0.0000005200000000, 0.0000001000000000, 0.0010574900000000 ] - [ -0.0000002500000000, 0.0000003700000000, -0.0010364000000000 ] - [ -0.0000005600000000, 0.0000003500000000, -0.0010363400000000 ] - [ 0.0000000300000000, 0.0000002300000000, -0.0010363400000000 ] - [ 0.0000000200000000, 0.0000005200000000, -0.0010363500000000 ] - [ 0.0000054300000000, 0.0000361500000000, 0.0008983100000000 ] - [ 0.0000054000000000, -0.0000358900000000, 0.0008726100000000 ] - [ 0.0000678100000000, 0.0000001600000000, 0.0008855800000000 ] - [ -0.0000876300000000, 0.0000001400000000, 0.0008854400000000 ] - [ 0.0000006000000000, -0.0000002500000000, 0.0008286000000000 ] - [ 0.0000006200000000, 0.0000000300000000, 0.0008288100000000 ] - [ 0.0000003700000000, -0.0000001200000000, 0.0008287200000000 ] - [ -0.0000001900000000, -0.0000001200000000, 0.0008287200000000 ] - [ -0.0000001200000000, 0.0000000200000000, 0.0013061200000000 ] - [ -0.0000000900000000, -0.0000003000000000, 0.0013062400000000 ] - [ 0.0000001800000000, -0.0000001100000000, 0.0013062000000000 ] - [ 0.0000003300000000, -0.0000001100000000, 0.0013061900000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000001400000000, -0.0001896800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001890500000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0001896800000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0001896800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003138400000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0003138900000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0003138900000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0003138900000000 ] - [ 0.0000000000000000, -0.0092928900000000, 0.0091228100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030126500000000 ] - [ -0.0080478800000000, 0.0046464400000000, 0.0091228100000000 ] - [ 0.0080478800000000, 0.0046464400000000, 0.0091228100000000 ] - [ 0.0000000000000000, -0.0000022100000000, -0.0001391300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001420000000000 ] - [ -0.0000019200000000, 0.0000011100000000, -0.0001391300000000 ] - [ 0.0000019200000000, 0.0000011100000000, -0.0001391300000000 ] - [ 0.0000000000000000, -0.0000707300000000, -0.0001060700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000827400000000 ] - [ -0.0000612500000000, 0.0000353600000000, -0.0001060700000000 ] - [ 0.0000612500000000, 0.0000353600000000, -0.0001060700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004646400000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0004648600000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0004648600000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0004648600000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0001697000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001692000000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0001697000000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0001697000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000512200000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0000506300000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0000506300000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0000506300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001084900000000 ] - [ 0.0000000000000000, -0.0000123400000000, 0.0001004200000000 ] - [ 0.0000106800000000, 0.0000061700000000, 0.0001004200000000 ] - [ -0.0000106800000000, 0.0000061700000000, 0.0001004200000000 ] - [ 0.0000000000000000, -0.0000527300000000, -0.0004933600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008219400000000 ] - [ -0.0000456700000000, 0.0000263700000000, -0.0004933600000000 ] - [ 0.0000456700000000, 0.0000263700000000, -0.0004933600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011529600000000 ] - [ 0.0000000000000000, 0.0000496000000000, -0.0010241900000000 ] - [ -0.0000429600000000, -0.0000248000000000, -0.0010241900000000 ] - [ 0.0000429600000000, -0.0000248000000000, -0.0010241900000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0008892700000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0008892700000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0008892700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008890800000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0012842600000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0012842600000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0012842600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012839600000000 ] - [ -0.0005840400000000, 0.0003372000000000, 0.0013245000000000 ] - [ 0.0005840400000000, 0.0003372000000000, 0.0013245000000000 ] - [ 0.0000000000000000, -0.0006743900000000, 0.0013245000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005894200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007308800000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0007296500000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007296500000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007296500000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0006556600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006555900000000 ] - [ 0.0000000300000000, -0.0000000100000000, -0.0006556600000000 ] - [ -0.0000000300000000, -0.0000000100000000, -0.0006556600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009739300000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0009745900000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0009745900000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0009745900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009369900000000 ] - [ 0.0000000000000000, -0.0000003700000000, -0.0009332300000000 ] - [ 0.0000003200000000, 0.0000001900000000, -0.0009332300000000 ] - [ -0.0000003200000000, 0.0000001900000000, -0.0009332300000000 ] - [ 0.0000000000000000, -0.0000043700000000, -0.0008094800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008149300000000 ] - [ -0.0000037800000000, 0.0000021800000000, -0.0008094800000000 ] - [ 0.0000037800000000, 0.0000021800000000, -0.0008094800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009768000000000 ] - [ 0.0000000000000000, -0.0001834100000000, -0.0008495500000000 ] - [ 0.0001588400000000, 0.0000917100000000, -0.0008495500000000 ] - [ -0.0001588400000000, 0.0000917100000000, -0.0008495500000000 ] - [ 0.0035356000000000, -0.0020412800000000, 0.0049670500000000 ] - [ -0.0035356000000000, -0.0020412800000000, 0.0049670500000000 ] - [ 0.0000000000000000, 0.0040825600000000, 0.0049670500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002146900000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0011054900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011057200000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0011054900000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0011054900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0379333100000000 ] - [ 0.0000000000000000, -0.0001285100000000, -0.0025253800000000 ] - [ 0.0001112900000000, 0.0000642500000000, -0.0025253800000000 ] - [ -0.0001112900000000, 0.0000642500000000, -0.0025253800000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0007034200000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0007034200000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0007034200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007031000000000 ] - [ -0.0000008600000000, 0.0000005000000000, 0.0010487500000000 ] - [ 0.0000008600000000, 0.0000005000000000, 0.0010487500000000 ] - [ 0.0000000000000000, -0.0000009900000000, 0.0010487500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010768100000000 ] - [ -0.0000009100000000, 0.0000005300000000, 0.0011197400000000 ] - [ 0.0000009100000000, 0.0000005300000000, 0.0011197400000000 ] - [ 0.0000000000000000, -0.0000010500000000, 0.0011197400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011196500000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0009736600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009741700000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0009736600000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0009736600000000 ] - [ 0.0000129000000000, -0.0000074500000000, 0.0009282900000000 ] - [ -0.0000129000000000, -0.0000074500000000, 0.0009282900000000 ] - [ 0.0000000000000000, 0.0000148900000000, 0.0009282900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010037300000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0008909900000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0008909900000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0008909900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008906800000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0013682100000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0013682100000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0013682100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013680300000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0000001000000000, 0.0000632000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000625500000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0000632000000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0000632000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005669400000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0005668300000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0005668300000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0005668300000000 ] - [ 0.0000000000000000, 0.0090129900000000, -0.0089422400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029186100000000 ] - [ 0.0078054700000000, -0.0045064900000000, -0.0089422400000000 ] - [ -0.0078054700000000, -0.0045064900000000, -0.0089422400000000 ] - [ 0.0000000000000000, 0.0000021300000000, 0.0001116800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001144700000000 ] - [ 0.0000018400000000, -0.0000010600000000, 0.0001116800000000 ] - [ -0.0000018400000000, -0.0000010600000000, 0.0001116800000000 ] - [ 0.0000000000000000, 0.0000702000000000, 0.0001634000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001400300000000 ] - [ 0.0000608000000000, -0.0000351000000000, 0.0001634000000000 ] - [ -0.0000608000000000, -0.0000351000000000, 0.0001634000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002126800000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0002125900000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0002125900000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0002125900000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0000811900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000807100000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0000811900000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0000811900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002025200000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0002017300000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0002017300000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0002017300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003465000000000 ] - [ 0.0000000000000000, 0.0000126600000000, 0.0003551900000000 ] - [ -0.0000109600000000, -0.0000063300000000, 0.0003551900000000 ] - [ 0.0000109600000000, -0.0000063300000000, 0.0003551900000000 ] - [ 0.0000000000000000, 0.0000542200000000, -0.0005242600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001872700000000 ] - [ 0.0000469600000000, -0.0000271100000000, -0.0005242600000000 ] - [ -0.0000469600000000, -0.0000271100000000, -0.0005242600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011055400000000 ] - [ 0.0000000000000000, -0.0000495300000000, -0.0012335900000000 ] - [ 0.0000428900000000, 0.0000247600000000, -0.0012335900000000 ] - [ -0.0000428900000000, 0.0000247600000000, -0.0012335900000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0007631500000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0007631500000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0007631500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007633300000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0011573100000000 ] - [ 0.0000001900000000, 0.0000001100000000, 0.0011573100000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0011573100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011575800000000 ] - [ 0.0006034500000000, -0.0003484000000000, 0.0000220400000000 ] - [ -0.0006034500000000, -0.0003484000000000, 0.0000220400000000 ] - [ 0.0000000000000000, 0.0006968000000000, 0.0000220400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007819300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008555400000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0008568400000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0008568400000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0008568400000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0007812000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007813200000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0007812000000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0007812000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011017100000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0011010800000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0011010800000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0011010800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010579000000000 ] - [ 0.0000000000000000, 0.0000003800000000, -0.0010617200000000 ] - [ -0.0000003300000000, -0.0000001900000000, -0.0010617200000000 ] - [ 0.0000003300000000, -0.0000001900000000, -0.0010617200000000 ] - [ 0.0000000000000000, 0.0000044800000000, -0.0009385600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009330200000000 ] - [ 0.0000038800000000, -0.0000022400000000, -0.0009385600000000 ] - [ -0.0000038800000000, -0.0000022400000000, -0.0009385600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009267700000000 ] - [ 0.0000000000000000, 0.0001883400000000, -0.0010579200000000 ] - [ -0.0001631000000000, -0.0000941700000000, -0.0010579200000000 ] - [ 0.0001631000000000, -0.0000941700000000, -0.0010579200000000 ] - [ -0.0034837600000000, 0.0020113500000000, -0.0025222500000000 ] - [ 0.0034837600000000, 0.0020113500000000, -0.0025222500000000 ] - [ 0.0000000000000000, -0.0040227000000000, -0.0025222500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021656100000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0012316400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012314900000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0012316400000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0012316400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0359621700000000 ] - [ 0.0000000000000000, 0.0001352700000000, 0.0009974700000000 ] - [ -0.0001171500000000, -0.0000676400000000, 0.0009974700000000 ] - [ 0.0001171500000000, -0.0000676400000000, 0.0009974700000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0005763400000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0005763400000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0005763400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005758900000000 ] - [ 0.0000008800000000, -0.0000005100000000, 0.0009342500000000 ] - [ -0.0000008800000000, -0.0000005100000000, 0.0009342500000000 ] - [ 0.0000000000000000, 0.0000010100000000, 0.0009342500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009055500000000 ] - [ 0.0000012100000000, -0.0000007000000000, 0.0009935300000000 ] - [ -0.0000012100000000, -0.0000007000000000, 0.0009935300000000 ] - [ 0.0000000000000000, 0.0000014000000000, 0.0009935300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009933400000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0010976200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010971100000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0010976200000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0010976200000000 ] - [ -0.0000128600000000, 0.0000074300000000, 0.0008404200000000 ] - [ 0.0000128600000000, 0.0000074300000000, 0.0008404200000000 ] - [ 0.0000000000000000, -0.0000148500000000, 0.0008404200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007655600000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0007641700000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0007641700000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0007641700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007644900000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0012421000000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0012421000000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0012421000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012423000000000 ]- atom: 93 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000002000000000, -0.0000003100000000, -0.0000656000000000 ] - [ -0.0000001900000000, 0.0000001800000000, -0.0000630800000000 ] - [ -0.0000004500000000, -0.0000000600000000, -0.0000643400000000 ] - [ 0.0000002300000000, -0.0000000600000000, -0.0000643400000000 ] - [ 0.0000008900000000, -0.0000002000000000, 0.0004401100000000 ] - [ 0.0000009600000000, 0.0000000200000000, 0.0004385600000000 ] - [ 0.0000007500000000, -0.0000000900000000, 0.0004393300000000 ] - [ -0.0000014300000000, -0.0000000600000000, 0.0004393300000000 ] - [ 0.0000001600000000, -0.0000000700000000, 0.0000430200000000 ] - [ 0.0000001000000000, 0.0000000700000000, 0.0000431100000000 ] - [ -0.0000000200000000, 0.0000000500000000, 0.0000431000000000 ] - [ 0.0000002500000000, 0.0000000300000000, 0.0000431100000000 ] - [ -0.0000000200000000, -0.0000003600000000, -0.0000145900000000 ] - [ -0.0000000100000000, 0.0000002700000000, -0.0000147100000000 ] - [ 0.0000003600000000, 0.0000000200000000, -0.0000146300000000 ] - [ 0.0000004900000000, 0.0000000100000000, -0.0000146300000000 ] - [ -0.0000001500000000, -0.0000002300000000, 0.0000275400000000 ] - [ -0.0000001800000000, 0.0000002000000000, 0.0000277300000000 ] - [ 0.0000001800000000, 0.0000000200000000, 0.0000276500000000 ] - [ 0.0000001900000000, 0.0000000200000000, 0.0000276800000000 ] - [ 0.0056964800000000, -0.0031331600000000, 0.0056619800000000 ] - [ 0.0059569700000000, 0.0033317800000000, -0.0066155400000000 ] - [ 0.0002290300000000, 0.0000131300000000, -0.0003306500000000 ] - [ -0.0009398900000000, 0.0000061500000000, -0.0003337800000000 ] - [ -0.0000041800000000, 0.0000971100000000, -0.0001142500000000 ] - [ -0.0000043200000000, -0.0000971700000000, 0.0000242300000000 ] - [ 0.0002014800000000, -0.0000000800000000, -0.0000450500000000 ] - [ -0.0001725100000000, -0.0000001600000000, -0.0000450100000000 ] - [ -0.0000041800000000, -0.0000109500000000, 0.0000738400000000 ] - [ -0.0000052100000000, 0.0000108900000000, 0.0000762600000000 ] - [ -0.0000236000000000, 0.0000002700000000, 0.0000754300000000 ] - [ -0.0002352600000000, -0.0000001100000000, 0.0000744900000000 ] - [ -0.0000001100000000, -0.0000001000000000, 0.0002272000000000 ] - [ -0.0000000600000000, -0.0000001700000000, 0.0002268700000000 ] - [ -0.0000000500000000, -0.0000001000000000, 0.0002270300000000 ] - [ 0.0000004700000000, -0.0000000700000000, 0.0002270100000000 ] - [ 0.0000002400000000, 0.0000004900000000, -0.0005075500000000 ] - [ 0.0000001900000000, -0.0000003500000000, -0.0005073100000000 ] - [ -0.0000007600000000, 0.0000001000000000, -0.0005074500000000 ] - [ -0.0000005000000000, 0.0000000900000000, -0.0005074100000000 ] - [ 0.0000003000000000, 0.0000001000000000, -0.0011291800000000 ] - [ 0.0000002800000000, -0.0000003200000000, -0.0011291500000000 ] - [ 0.0000006700000000, -0.0000001200000000, -0.0011291300000000 ] - [ 0.0000003200000000, -0.0000001300000000, -0.0011291900000000 ] - [ 0.0000278900000000, 0.0000000800000000, 0.0008275200000000 ] - [ -0.0000053900000000, -0.0000000700000000, 0.0008279400000000 ] - [ -0.0000454100000000, -0.0000231400000000, 0.0006640800000000 ] - [ -0.0000456600000000, 0.0000232300000000, 0.0009911400000000 ] - [ 0.0000017800000000, 0.0000001400000000, 0.0012219700000000 ] - [ -0.0000011700000000, 0.0000001300000000, 0.0012219900000000 ] - [ -0.0000003100000000, 0.0000006500000000, 0.0012222000000000 ] - [ -0.0000003100000000, -0.0000003500000000, 0.0012217400000000 ] - [ 0.0000006300000000, 0.0000001400000000, 0.0006848500000000 ] - [ -0.0000003600000000, 0.0000001500000000, 0.0006848700000000 ] - [ 0.0000003100000000, 0.0000005200000000, 0.0006848900000000 ] - [ 0.0000003200000000, -0.0000002300000000, 0.0006848800000000 ] - [ 0.0000000400000000, -0.0000008500000000, -0.0007926100000000 ] - [ 0.0000002600000000, 0.0000003400000000, -0.0007943900000000 ] - [ -0.0000008500000000, -0.0000004100000000, -0.0007935800000000 ] - [ 0.0000015100000000, -0.0000002300000000, -0.0007934200000000 ] - [ 0.0000005200000000, 0.0000011300000000, -0.0007189000000000 ] - [ 0.0000005300000000, -0.0000009200000000, -0.0007185500000000 ] - [ -0.0000028300000000, 0.0000001300000000, -0.0007186800000000 ] - [ -0.0000012600000000, 0.0000001400000000, -0.0007187100000000 ] - [ 0.0000083200000000, -0.0000298900000000, -0.0011024400000000 ] - [ 0.0000084300000000, 0.0000291200000000, -0.0009737400000000 ] - [ -0.0000427400000000, -0.0000003500000000, -0.0010379200000000 ] - [ 0.0000282000000000, -0.0000002800000000, -0.0010380400000000 ] - [ 0.0000007400000000, -0.0000003900000000, -0.0009975000000000 ] - [ 0.0000007500000000, 0.0000000600000000, -0.0009979600000000 ] - [ 0.0000003300000000, -0.0000001700000000, -0.0009977200000000 ] - [ -0.0000004100000000, -0.0000001700000000, -0.0009977300000000 ] - [ -0.0000006500000000, -0.0000001900000000, -0.0008741900000000 ] - [ -0.0000006300000000, 0.0000001300000000, -0.0008743300000000 ] - [ -0.0000002100000000, -0.0000000100000000, -0.0008742600000000 ] - [ -0.0000003700000000, -0.0000000100000000, -0.0008742900000000 ] - [ 0.0000008600000000, -0.0000001100000000, -0.0009535100000000 ] - [ 0.0000008600000000, 0.0000002400000000, -0.0009532900000000 ] - [ 0.0000006000000000, 0.0000000900000000, -0.0009534000000000 ] - [ 0.0000000500000000, 0.0000000800000000, -0.0009534200000000 ] - [ -0.0000003100000000, 0.0000001300000000, 0.0011916200000000 ] - [ -0.0000000200000000, 0.0000001500000000, 0.0011916700000000 ] - [ 0.0000002600000000, 0.0000003200000000, 0.0011916200000000 ] - [ 0.0000002700000000, -0.0000000500000000, 0.0011916100000000 ] - [ 0.0005962700000000, 0.0003444200000000, -0.0017557900000000 ] - [ 0.0006020500000000, -0.0003494400000000, -0.0005690700000000 ] - [ -0.0000156700000000, 0.0000000300000000, -0.0011698200000000 ] - [ -0.0000017400000000, -0.0000000300000000, -0.0011696000000000 ] - [ 0.0000003100000000, 0.0000001700000000, -0.0007693800000000 ] - [ 0.0000003200000000, -0.0000002500000000, -0.0007694400000000 ] - [ 0.0000006500000000, -0.0000000700000000, -0.0007693700000000 ] - [ 0.0000004800000000, -0.0000001100000000, -0.0007691300000000 ] - [ -0.0273077700000000, -0.0001850400000000, 0.0009034500000000 ] - [ 0.0106196100000000, -0.0000058200000000, 0.0006446800000000 ] - [ 0.0019834700000000, -0.0049765800000000, 0.0005280000000000 ] - [ 0.0019935900000000, 0.0049891100000000, 0.0007529500000000 ] - [ 0.0000002300000000, -0.0000001000000000, 0.0009928300000000 ] - [ 0.0000003800000000, -0.0000001400000000, 0.0009928100000000 ] - [ 0.0000001200000000, -0.0000002800000000, 0.0009928000000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0009928300000000 ] - [ -0.0000001800000000, 0.0000001700000000, 0.0010576300000000 ] - [ -0.0000000300000000, 0.0000001500000000, 0.0010576900000000 ] - [ -0.0000003800000000, -0.0000000800000000, 0.0010577800000000 ] - [ -0.0000003900000000, 0.0000003100000000, 0.0010575400000000 ] - [ 0.0018271100000000, 0.0021959400000000, 0.0024643900000000 ] - [ 0.0018223000000000, -0.0022175600000000, -0.0045632000000000 ] - [ -0.0007225800000000, -0.0000045300000000, -0.0010345600000000 ] - [ -0.0019974200000000, -0.0000054500000000, -0.0010303500000000 ] - [ 0.0000007100000000, 0.0000001700000000, 0.0008856900000000 ] - [ -0.0000003700000000, 0.0000001400000000, 0.0008856900000000 ] - [ 0.0000001800000000, 0.0000004200000000, 0.0008856700000000 ] - [ 0.0000001100000000, -0.0000001800000000, 0.0008856000000000 ] - [ 0.0000316100000000, 0.0000000400000000, 0.0008287600000000 ] - [ 0.0000275500000000, 0.0000003800000000, 0.0008288600000000 ] - [ -0.0000474100000000, -0.0000437500000000, 0.0008719600000000 ] - [ -0.0000469900000000, 0.0000425400000000, 0.0007865200000000 ] - [ 0.0000002500000000, -0.0000001400000000, 0.0013063800000000 ] - [ 0.0000012500000000, -0.0000001500000000, 0.0013063600000000 ] - [ 0.0000000100000000, -0.0000008200000000, 0.0013060900000000 ] - [ 0.0000000000000000, 0.0000006200000000, 0.0013066700000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000022100000000, -0.0000012800000000, -0.0001917700000000 ] - [ 0.0000022100000000, -0.0000012800000000, -0.0001917700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001889900000000 ] - [ 0.0000000000000000, 0.0000025600000000, -0.0001917700000000 ] - [ -0.0000103800000000, 0.0000059900000000, 0.0003106400000000 ] - [ 0.0000103800000000, 0.0000059900000000, 0.0003106400000000 ] - [ 0.0000000000000000, -0.0000119800000000, 0.0003106400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003199800000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0000837300000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0000837300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000834700000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0000837300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001414300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001414300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001409200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001414300000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0000991700000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0000991700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000987200000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0000991700000000 ] - [ 0.0077912800000000, -0.0044983000000000, 0.0086432500000000 ] - [ -0.0077912800000000, -0.0044983000000000, 0.0086432500000000 ] - [ 0.0000000000000000, 0.0089965900000000, 0.0086432500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026246200000000 ] - [ -0.0000026000000000, -0.0000015000000000, -0.0001615200000000 ] - [ 0.0000026000000000, -0.0000015000000000, -0.0001615200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002113000000000 ] - [ 0.0000000000000000, 0.0000030100000000, -0.0001615200000000 ] - [ 0.0000470800000000, -0.0000271800000000, 0.0000906700000000 ] - [ -0.0000470800000000, -0.0000271800000000, 0.0000906700000000 ] - [ 0.0000000000000000, 0.0000543700000000, 0.0000906700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002457900000000 ] - [ 0.0000003100000000, -0.0000001800000000, 0.0001009500000000 ] - [ -0.0000003100000000, -0.0000001800000000, 0.0001009500000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0001009500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001010700000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0006344500000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0006344500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006347900000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0006344500000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0010650100000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0010650100000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0010650100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010652200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008018900000000 ] - [ 0.0000000000000000, -0.0000359900000000, 0.0009359800000000 ] - [ 0.0000311700000000, 0.0000180000000000, 0.0009359800000000 ] - [ -0.0000311700000000, 0.0000180000000000, 0.0009359800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012896000000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0012834000000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0012834000000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0012834000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007484600000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0007478900000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0007478900000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0007478900000000 ] - [ 0.0000011600000000, -0.0000006700000000, -0.0007293700000000 ] - [ -0.0000011600000000, -0.0000006700000000, -0.0007293700000000 ] - [ 0.0000000000000000, 0.0000013400000000, -0.0007293700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007300300000000 ] - [ -0.0000002200000000, -0.0000001300000000, -0.0006599700000000 ] - [ 0.0000002200000000, -0.0000001300000000, -0.0006599700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006316400000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0006599700000000 ] - [ -0.0000317300000000, 0.0000183200000000, -0.0009611100000000 ] - [ 0.0000317300000000, 0.0000183200000000, -0.0009611100000000 ] - [ 0.0000000000000000, -0.0000366300000000, -0.0009611100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010184900000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0009334000000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0009334000000000 ] - [ 0.0000000000000000, 0.0000002000000000, -0.0009334000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009336500000000 ] - [ 0.0000000800000000, 0.0000000400000000, -0.0008103100000000 ] - [ -0.0000000800000000, 0.0000000400000000, -0.0008103100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008104800000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0008103100000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0008897300000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0008897300000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0008897300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008900900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012537400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012547200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012547200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012547200000000 ] - [ -0.0006032200000000, -0.0003482700000000, -0.0005068800000000 ] - [ 0.0006032200000000, -0.0003482700000000, -0.0005068800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012662800000000 ] - [ 0.0000000000000000, 0.0006965400000000, -0.0005068800000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007052000000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007052000000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0007052000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007046400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0361000100000000 ] - [ 0.0000000000000000, 0.0001332500000000, -0.0011226200000000 ] - [ -0.0001154000000000, -0.0000666200000000, -0.0011226200000000 ] - [ 0.0001154000000000, -0.0000666200000000, -0.0011226200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010548200000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0010561800000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0010561800000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0010561800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011193900000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0011210800000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0011210800000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0011210800000000 ] - [ 0.0034842800000000, 0.0020116500000000, 0.0026762500000000 ] - [ -0.0034842800000000, 0.0020116500000000, 0.0026762500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020125300000000 ] - [ 0.0000000000000000, -0.0040233000000000, 0.0026762500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009490600000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0009484200000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0009484200000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0009484200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008036800000000 ] - [ 0.0000000000000000, 0.0001890000000000, 0.0009340900000000 ] - [ -0.0001636800000000, -0.0000945000000000, 0.0009340900000000 ] - [ 0.0001636800000000, -0.0000945000000000, 0.0009340900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013667300000000 ] - [ 0.0000000000000000, -0.0000049700000000, 0.0013701300000000 ] - [ 0.0000043000000000, 0.0000024800000000, 0.0013701300000000 ] - [ -0.0000043000000000, 0.0000024800000000, 0.0013701300000000 ]- atom: 93 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000023400000000, 0.0000013500000000, 0.0000625700000000 ] - [ -0.0000023400000000, 0.0000013500000000, 0.0000625700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000597600000000 ] - [ 0.0000000000000000, -0.0000027000000000, 0.0000625700000000 ] - [ 0.0000100900000000, -0.0000058200000000, 0.0005675300000000 ] - [ -0.0000100900000000, -0.0000058200000000, 0.0005675300000000 ] - [ 0.0000000000000000, 0.0000116500000000, 0.0005675300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005583400000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0001693500000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0001693500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001691200000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001693500000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0001116500000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0001116500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001111300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0001116500000000 ] - [ 0.0000001300000000, 0.0000000800000000, 0.0001539700000000 ] - [ -0.0000001300000000, 0.0000000800000000, 0.0001539700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001536000000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0001539700000000 ] - [ -0.0080334000000000, 0.0046380900000000, -0.0094154200000000 ] - [ 0.0080334000000000, 0.0046380900000000, -0.0094154200000000 ] - [ 0.0000000000000000, -0.0092761700000000, -0.0094154200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033103900000000 ] - [ 0.0000024900000000, 0.0000014400000000, 0.0000708600000000 ] - [ -0.0000024900000000, 0.0000014400000000, 0.0000708600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001212500000000 ] - [ 0.0000000000000000, -0.0000028700000000, 0.0000708600000000 ] - [ -0.0000458500000000, 0.0000264700000000, 0.0000613700000000 ] - [ 0.0000458500000000, 0.0000264700000000, 0.0000613700000000 ] - [ 0.0000000000000000, -0.0000529400000000, 0.0000613700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003894700000000 ] - [ -0.0000003700000000, 0.0000002200000000, 0.0003525800000000 ] - [ 0.0000003700000000, 0.0000002200000000, 0.0003525800000000 ] - [ 0.0000000000000000, -0.0000004300000000, 0.0003525800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003525100000000 ] - [ 0.0000001300000000, 0.0000000800000000, -0.0003812800000000 ] - [ -0.0000001300000000, 0.0000000800000000, -0.0003812800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003809500000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0003812800000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0011922800000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0011922800000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0011922800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011921200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008534200000000 ] - [ 0.0000000000000000, 0.0000359300000000, 0.0007184400000000 ] - [ -0.0000311100000000, -0.0000179600000000, 0.0007184400000000 ] - [ 0.0000311100000000, -0.0000179600000000, 0.0007184400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011536200000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0011599800000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0011599800000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0011599800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006207000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006213300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006213300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006213300000000 ] - [ -0.0000014700000000, 0.0000008500000000, -0.0008566700000000 ] - [ 0.0000014700000000, 0.0000008500000000, -0.0008566700000000 ] - [ 0.0000000000000000, -0.0000017000000000, -0.0008566700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008557800000000 ] - [ 0.0000001800000000, 0.0000001100000000, -0.0007764800000000 ] - [ -0.0000001800000000, 0.0000001100000000, -0.0007764800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008040700000000 ] - [ 0.0000000000000000, -0.0000002100000000, -0.0007764800000000 ] - [ 0.0000320000000000, -0.0000184800000000, -0.0011140200000000 ] - [ -0.0000320000000000, -0.0000184800000000, -0.0011140200000000 ] - [ 0.0000000000000000, 0.0000369500000000, -0.0011140200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010563100000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0010609800000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0010609800000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0010609800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010608100000000 ] - [ -0.0000001100000000, -0.0000000600000000, -0.0009371700000000 ] - [ 0.0000001100000000, -0.0000000600000000, -0.0009371700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009367600000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0009371700000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0010158800000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0010158800000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0010158800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010156000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011288600000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0011280300000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0011280300000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0011280300000000 ] - [ 0.0005837800000000, 0.0003370500000000, -0.0018090500000000 ] - [ -0.0005837800000000, 0.0003370500000000, -0.0018090500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010743100000000 ] - [ 0.0000000000000000, -0.0006740900000000, -0.0018090500000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0008324800000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0008324800000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0008324800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008323100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0378192600000000 ] - [ 0.0000000000000000, -0.0001263600000000, 0.0023943300000000 ] - [ 0.0001094300000000, 0.0000631800000000, 0.0023943300000000 ] - [ -0.0001094300000000, 0.0000631800000000, 0.0023943300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009301500000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0009288100000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0009288100000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0009288100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009953200000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0009937700000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0009937700000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0009937700000000 ] - [ -0.0035359500000000, -0.0020414800000000, -0.0048107100000000 ] - [ 0.0035359500000000, -0.0020414800000000, -0.0048107100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000579400000000 ] - [ 0.0000000000000000, 0.0040829600000000, -0.0048107100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008217300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008223300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008223300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008223300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008509000000000 ] - [ 0.0000000000000000, -0.0001841000000000, 0.0007245100000000 ] - [ 0.0001594300000000, 0.0000920500000000, 0.0007245100000000 ] - [ -0.0001594300000000, 0.0000920500000000, 0.0007245100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012452400000000 ] - [ 0.0000000000000000, 0.0000048300000000, 0.0012420100000000 ] - [ -0.0000041800000000, -0.0000024100000000, 0.0012420100000000 ] - [ 0.0000041800000000, -0.0000024100000000, 0.0012420100000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000000800000000, -0.0000001300000000, -0.0000642600000000 ] - [ 0.0000000900000000, -0.0000000100000000, -0.0000642200000000 ] - [ 0.0000000300000000, -0.0000000600000000, -0.0000642300000000 ] - [ 0.0000002000000000, -0.0000000500000000, -0.0000642400000000 ] - [ -0.0000118600000000, 0.0000893000000000, 0.0005330800000000 ] - [ -0.0000120100000000, -0.0000893100000000, 0.0003459200000000 ] - [ 0.0001427600000000, 0.0000000200000000, 0.0004393600000000 ] - [ -0.0001114100000000, -0.0000000900000000, 0.0004394300000000 ] - [ 0.0000009400000000, -0.0000003900000000, 0.0000438600000000 ] - [ 0.0000008600000000, 0.0000003700000000, 0.0000425000000000 ] - [ -0.0000016900000000, 0.0000000700000000, 0.0000432400000000 ] - [ 0.0000015600000000, 0.0000000400000000, 0.0000432200000000 ] - [ 0.0000002200000000, 0.0000003300000000, -0.0000146500000000 ] - [ 0.0000002300000000, -0.0000004200000000, -0.0000144300000000 ] - [ -0.0000008300000000, 0.0000000300000000, -0.0000145200000000 ] - [ -0.0000004600000000, 0.0000000200000000, -0.0000145200000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0000279300000000 ] - [ -0.0000000400000000, 0.0000000100000000, 0.0000275700000000 ] - [ 0.0000005500000000, 0.0000000300000000, 0.0000277600000000 ] - [ 0.0000000100000000, 0.0000000200000000, 0.0000277900000000 ] - [ 0.0000001900000000, 0.0000002800000000, -0.0003391100000000 ] - [ 0.0000002000000000, -0.0000001400000000, -0.0003390000000000 ] - [ 0.0000005700000000, -0.0000000100000000, -0.0003390400000000 ] - [ 0.0000005800000000, 0.0000000100000000, -0.0003390500000000 ] - [ -0.0000001700000000, -0.0000003300000000, -0.0000449300000000 ] - [ -0.0000001700000000, 0.0000002000000000, -0.0000448700000000 ] - [ 0.0000000200000000, -0.0000001000000000, -0.0000448900000000 ] - [ 0.0000002800000000, -0.0000001200000000, -0.0000449200000000 ] - [ 0.0000000000000000, -0.0000018600000000, 0.0000738600000000 ] - [ -0.0000000300000000, 0.0000018200000000, 0.0000752800000000 ] - [ -0.0000032100000000, -0.0000000100000000, 0.0000745800000000 ] - [ 0.0000033100000000, -0.0000000600000000, 0.0000745900000000 ] - [ 0.0056116700000000, -0.0030935600000000, 0.0061486100000000 ] - [ 0.0058746500000000, 0.0032918400000000, -0.0059690900000000 ] - [ 0.0002143000000000, 0.0000149600000000, 0.0002364300000000 ] - [ -0.0009393600000000, 0.0000063800000000, 0.0002324900000000 ] - [ 0.0000035500000000, 0.0000309100000000, -0.0005198200000000 ] - [ 0.0000050600000000, -0.0000296300000000, -0.0004941000000000 ] - [ -0.0001448700000000, -0.0000026800000000, -0.0005070000000000 ] - [ -0.0000481000000000, 0.0000000300000000, -0.0005077200000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0011291800000000 ] - [ 0.0000000400000000, -0.0000002700000000, -0.0011293200000000 ] - [ 0.0000003400000000, -0.0000001200000000, -0.0011292100000000 ] - [ 0.0000004400000000, -0.0000001400000000, -0.0011292900000000 ] - [ 0.0000007600000000, 0.0000001300000000, 0.0008275100000000 ] - [ -0.0000003200000000, 0.0000001300000000, 0.0008274800000000 ] - [ 0.0000002100000000, 0.0000004300000000, 0.0008275500000000 ] - [ 0.0000002000000000, -0.0000001600000000, 0.0008274400000000 ] - [ -0.0000002400000000, 0.0000001400000000, 0.0012219600000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0012219600000000 ] - [ 0.0000003200000000, 0.0000003500000000, 0.0012219200000000 ] - [ 0.0000003100000000, -0.0000000400000000, 0.0012219500000000 ] - [ 0.0000277400000000, -0.0000001300000000, 0.0006845600000000 ] - [ -0.0000053000000000, -0.0000005100000000, 0.0006853600000000 ] - [ -0.0000460500000000, -0.0000225800000000, 0.0006537200000000 ] - [ -0.0000450200000000, 0.0000239200000000, 0.0007159100000000 ] - [ 0.0000002800000000, -0.0000000400000000, -0.0007934700000000 ] - [ 0.0000002600000000, -0.0000004300000000, -0.0007935800000000 ] - [ 0.0000006300000000, -0.0000002200000000, -0.0007935300000000 ] - [ 0.0000004000000000, -0.0000003100000000, -0.0007932800000000 ] - [ 0.0000055300000000, -0.0000361400000000, -0.0007054900000000 ] - [ 0.0000055000000000, 0.0000363000000000, -0.0007319200000000 ] - [ -0.0000878900000000, 0.0000001900000000, -0.0007187300000000 ] - [ 0.0000682400000000, 0.0000001700000000, -0.0007188600000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0010381100000000 ] - [ 0.0000001800000000, -0.0000005600000000, -0.0010381600000000 ] - [ 0.0000005700000000, -0.0000003400000000, -0.0010380700000000 ] - [ 0.0000001700000000, -0.0000003400000000, -0.0010381200000000 ] - [ 0.0000007200000000, -0.0000003300000000, -0.0009979000000000 ] - [ 0.0000007300000000, 0.0000000000000000, -0.0009977500000000 ] - [ 0.0000004100000000, -0.0000001700000000, -0.0009977900000000 ] - [ -0.0000001300000000, -0.0000001700000000, -0.0009978200000000 ] - [ 0.0018068100000000, 0.0022094000000000, 0.0025882500000000 ] - [ 0.0018035300000000, -0.0022316600000000, -0.0043642500000000 ] - [ -0.0007395600000000, -0.0000047200000000, -0.0008728700000000 ] - [ -0.0020408300000000, -0.0000066800000000, -0.0008679000000000 ] - [ 0.0004545200000000, -0.0002690900000000, -0.0014214900000000 ] - [ 0.0004604300000000, 0.0002751900000000, -0.0004737200000000 ] - [ -0.0000138300000000, 0.0000037400000000, -0.0009572200000000 ] - [ -0.0000214000000000, 0.0000001700000000, -0.0009537900000000 ] - [ -0.0000001700000000, 0.0000001400000000, 0.0011915800000000 ] - [ 0.0000010200000000, 0.0000001500000000, 0.0011916200000000 ] - [ -0.0000001500000000, -0.0000005100000000, 0.0011915600000000 ] - [ -0.0000001300000000, 0.0000007800000000, 0.0011916300000000 ] - [ -0.0000003900000000, 0.0000005000000000, -0.0011702500000000 ] - [ -0.0000001100000000, 0.0000000000000000, -0.0011678600000000 ] - [ 0.0000006700000000, 0.0000002200000000, -0.0011689200000000 ] - [ -0.0000006900000000, 0.0000004200000000, -0.0011691100000000 ] - [ 0.0000005200000000, -0.0000009800000000, -0.0007703600000000 ] - [ 0.0000005200000000, 0.0000008900000000, -0.0007686200000000 ] - [ -0.0000011200000000, -0.0000000700000000, -0.0007694100000000 ] - [ -0.0000018000000000, -0.0000000500000000, -0.0007694400000000 ] - [ 0.0000003600000000, -0.0000001100000000, 0.0006409700000000 ] - [ 0.0000004500000000, -0.0000001100000000, 0.0006409700000000 ] - [ 0.0000001200000000, -0.0000002900000000, 0.0006409200000000 ] - [ 0.0000001100000000, 0.0000000900000000, 0.0006409500000000 ] - [ -0.0269293300000000, -0.0002009800000000, 0.0012602100000000 ] - [ 0.0107572100000000, -0.0000056800000000, 0.0009962000000000 ] - [ 0.0019873200000000, -0.0050541900000000, 0.0008305100000000 ] - [ 0.0019971800000000, 0.0050660800000000, 0.0011530700000000 ] - [ 0.0000007000000000, 0.0000001700000000, 0.0010576200000000 ] - [ -0.0000003300000000, 0.0000001500000000, 0.0010576500000000 ] - [ 0.0000003800000000, 0.0000005300000000, 0.0010576300000000 ] - [ 0.0000003600000000, -0.0000002900000000, 0.0010576600000000 ] - [ 0.0000003800000000, 0.0000005900000000, -0.0010358800000000 ] - [ 0.0000003800000000, 0.0000001400000000, -0.0010361300000000 ] - [ -0.0000005600000000, 0.0000003700000000, -0.0010359800000000 ] - [ 0.0000000100000000, 0.0000003600000000, -0.0010360000000000 ] - [ -0.0000001700000000, 0.0000001700000000, 0.0008856800000000 ] - [ -0.0000000700000000, 0.0000001400000000, 0.0008856500000000 ] - [ -0.0000002900000000, -0.0000000300000000, 0.0008856700000000 ] - [ -0.0000003600000000, 0.0000002700000000, 0.0008855600000000 ] - [ 0.0000001000000000, -0.0000001000000000, 0.0008287800000000 ] - [ 0.0000013800000000, -0.0000001200000000, 0.0008288900000000 ] - [ 0.0000001200000000, -0.0000008500000000, 0.0008330000000000 ] - [ 0.0000000900000000, 0.0000006100000000, 0.0008246800000000 ] - [ 0.0000309400000000, -0.0000002100000000, 0.0013063000000000 ] - [ 0.0000263400000000, -0.0000003800000000, 0.0013066200000000 ] - [ -0.0000487200000000, -0.0000437400000000, 0.0011418300000000 ] - [ -0.0000489600000000, 0.0000430800000000, 0.0014709200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000500000000, 0.0000000300000000, -0.0001908400000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0001908400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001905000000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0001908400000000 ] - [ 0.0000606900000000, -0.0000350400000000, 0.0003044200000000 ] - [ -0.0000606900000000, -0.0000350400000000, 0.0003044200000000 ] - [ 0.0000000000000000, 0.0000700700000000, 0.0003044200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003281400000000 ] - [ -0.0000105900000000, -0.0000061100000000, -0.0000853900000000 ] - [ 0.0000105900000000, -0.0000061100000000, -0.0000853900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000758600000000 ] - [ 0.0000000000000000, 0.0000122200000000, -0.0000853900000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0001411800000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0001411800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001415300000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0001411800000000 ] - [ 0.0000002900000000, 0.0000001700000000, -0.0000987000000000 ] - [ -0.0000002900000000, 0.0000001700000000, -0.0000987000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000985900000000 ] - [ 0.0000000000000000, -0.0000003300000000, -0.0000987000000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0004658600000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0004658600000000 ] - [ 0.0000000000000000, -0.0000001600000000, -0.0004658600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004653400000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0001709800000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0001709800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001704700000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0001709800000000 ] - [ 0.0000018300000000, -0.0000010600000000, -0.0000512200000000 ] - [ -0.0000018300000000, -0.0000010600000000, -0.0000512200000000 ] - [ 0.0000000000000000, 0.0000021200000000, -0.0000512200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000540100000000 ] - [ 0.0077933100000000, -0.0044994700000000, 0.0091974300000000 ] - [ -0.0077933100000000, -0.0044994700000000, 0.0091974300000000 ] - [ 0.0000000000000000, 0.0089989400000000, 0.0091974300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0031706300000000 ] - [ 0.0000368900000000, 0.0000213000000000, -0.0004869500000000 ] - [ -0.0000368900000000, 0.0000213000000000, -0.0004869500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008316300000000 ] - [ 0.0000000000000000, -0.0000426000000000, -0.0004869500000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0010653800000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0010653800000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0010653800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010657200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008910900000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0008904000000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0008904000000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0008904000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012840900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012849700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012849700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012849700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006578400000000 ] - [ 0.0000000000000000, -0.0001912700000000, 0.0007941700000000 ] - [ 0.0001656400000000, 0.0000956400000000, 0.0007941700000000 ] - [ -0.0001656400000000, 0.0000956400000000, 0.0007941700000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0007294500000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0007294500000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0007294500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007289900000000 ] - [ 0.0000127100000000, 0.0000073400000000, -0.0006737500000000 ] - [ -0.0000127100000000, 0.0000073400000000, -0.0006737500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005991900000000 ] - [ 0.0000000000000000, -0.0000146800000000, -0.0006737500000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0009741400000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0009741400000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0009741400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009743900000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0009335500000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0009335500000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0009335500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009339200000000 ] - [ 0.0034763700000000, 0.0020070800000000, 0.0028409500000000 ] - [ -0.0034763700000000, 0.0020070800000000, 0.0028409500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018662200000000 ] - [ 0.0000000000000000, -0.0040141700000000, 0.0028409500000000 ] - [ -0.0006227300000000, 0.0003595300000000, -0.0003150700000000 ] - [ 0.0006227300000000, 0.0003595300000000, -0.0003150700000000 ] - [ 0.0000000000000000, -0.0007190600000000, -0.0003150700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010501700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012520500000000 ] - [ 0.0000000000000000, 0.0000049700000000, 0.0012554300000000 ] - [ -0.0000043100000000, -0.0000024900000000, 0.0012554300000000 ] - [ 0.0000043100000000, -0.0000024900000000, 0.0012554300000000 ] - [ -0.0000012600000000, -0.0000007300000000, -0.0011053200000000 ] - [ 0.0000012600000000, -0.0000007300000000, -0.0011053200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011049900000000 ] - [ 0.0000000000000000, 0.0000014500000000, -0.0011053200000000 ] - [ -0.0000004400000000, 0.0000002600000000, -0.0007113000000000 ] - [ 0.0000004400000000, 0.0000002600000000, -0.0007113000000000 ] - [ 0.0000000000000000, -0.0000005100000000, -0.0007113000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006826200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007031600000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0007044100000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0007044100000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0007044100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0357235100000000 ] - [ 0.0000000000000000, 0.0001899400000000, -0.0007414100000000 ] - [ -0.0001644900000000, -0.0000949700000000, -0.0007414100000000 ] - [ 0.0001644900000000, -0.0000949700000000, -0.0007414100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011211500000000 ] - [ 0.0000000000000000, -0.0000000400000000, 0.0011205100000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0011205100000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0011205100000000 ] - [ 0.0000001900000000, 0.0000001100000000, -0.0009724300000000 ] - [ -0.0000001900000000, 0.0000001100000000, -0.0009724300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009727600000000 ] - [ 0.0000000000000000, -0.0000002200000000, -0.0009724300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009476800000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0009489400000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0009489400000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0009489400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008890100000000 ] - [ 0.0000000000000000, 0.0000003700000000, 0.0008928300000000 ] - [ -0.0000003200000000, -0.0000001900000000, 0.0008928300000000 ] - [ 0.0000003200000000, -0.0000001900000000, 0.0008928300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012828100000000 ] - [ 0.0000000000000000, -0.0000489600000000, 0.0014126800000000 ] - [ 0.0000424000000000, 0.0000244800000000, 0.0014126800000000 ] - [ -0.0000424000000000, 0.0000244800000000, 0.0014126800000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000600000000, 0.0000000300000000, 0.0000616800000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0000616800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000613300000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0000616800000000 ] - [ -0.0000611900000000, 0.0000353300000000, 0.0005738000000000 ] - [ 0.0000611900000000, 0.0000353300000000, 0.0005738000000000 ] - [ 0.0000000000000000, -0.0000706600000000, 0.0005738000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005500100000000 ] - [ 0.0000102700000000, 0.0000059300000000, 0.0001710000000000 ] - [ -0.0000102700000000, 0.0000059300000000, 0.0001710000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001617600000000 ] - [ 0.0000000000000000, -0.0000118600000000, 0.0001710000000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0001114600000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0001114600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001117800000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0001114600000000 ] - [ -0.0000003300000000, -0.0000001900000000, 0.0001535600000000 ] - [ 0.0000003300000000, -0.0000001900000000, 0.0001535600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001535100000000 ] - [ 0.0000000000000000, 0.0000003800000000, 0.0001535600000000 ] - [ 0.0000000800000000, -0.0000000500000000, -0.0002133000000000 ] - [ -0.0000000800000000, -0.0000000500000000, -0.0002133000000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0002133000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002138900000000 ] - [ 0.0000001300000000, 0.0000000700000000, 0.0000805300000000 ] - [ -0.0000001300000000, 0.0000000700000000, 0.0000805300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000800600000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0000805300000000 ] - [ -0.0000018800000000, 0.0000010900000000, 0.0001997000000000 ] - [ 0.0000018800000000, 0.0000010900000000, 0.0001997000000000 ] - [ 0.0000000000000000, -0.0000021800000000, 0.0001997000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002025800000000 ] - [ -0.0080354700000000, 0.0046392800000000, -0.0088370300000000 ] - [ 0.0080354700000000, 0.0046392800000000, -0.0088370300000000 ] - [ 0.0000000000000000, -0.0092785600000000, -0.0088370300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027236500000000 ] - [ -0.0000352900000000, -0.0000203700000000, -0.0005251000000000 ] - [ 0.0000352900000000, -0.0000203700000000, -0.0005251000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001893100000000 ] - [ 0.0000000000000000, 0.0000407500000000, -0.0005251000000000 ] - [ -0.0000001100000000, 0.0000000600000000, -0.0011917300000000 ] - [ 0.0000001100000000, 0.0000000600000000, -0.0011917300000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0011917300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011914300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007634100000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0007641300000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0007641300000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0007641300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011591900000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0011584000000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0011584000000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0011584000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007088500000000 ] - [ 0.0000000000000000, 0.0001861900000000, 0.0005764300000000 ] - [ -0.0001612500000000, -0.0000931000000000, 0.0005764300000000 ] - [ 0.0001612500000000, -0.0000931000000000, 0.0005764300000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0008561600000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0008561600000000 ] - [ 0.0000000000000000, -0.0000000800000000, -0.0008561600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008559400000000 ] - [ -0.0000127800000000, -0.0000073800000000, -0.0007622100000000 ] - [ 0.0000127800000000, -0.0000073800000000, -0.0007622100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008372200000000 ] - [ 0.0000000000000000, 0.0000147600000000, -0.0007622100000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0011007100000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0011007100000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0011007100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011005200000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0010606600000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0010606600000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0010606600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010603700000000 ] - [ -0.0035281700000000, -0.0020369900000000, -0.0046518000000000 ] - [ 0.0035281700000000, -0.0020369900000000, -0.0046518000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001191600000000 ] - [ 0.0000000000000000, 0.0040739800000000, -0.0046518000000000 ] - [ 0.0006030300000000, -0.0003481600000000, -0.0015690600000000 ] - [ -0.0006030300000000, -0.0003481600000000, -0.0015690600000000 ] - [ 0.0000000000000000, 0.0006963200000000, -0.0015690600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008598300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011305000000000 ] - [ 0.0000000000000000, -0.0000048400000000, 0.0011273400000000 ] - [ 0.0000042000000000, 0.0000024200000000, 0.0011273400000000 ] - [ -0.0000042000000000, 0.0000024200000000, 0.0011273400000000 ] - [ 0.0000009500000000, 0.0000005500000000, -0.0012316400000000 ] - [ -0.0000009500000000, 0.0000005500000000, -0.0012316400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012315800000000 ] - [ 0.0000000000000000, -0.0000011000000000, -0.0012316400000000 ] - [ 0.0000004100000000, -0.0000002400000000, -0.0008263800000000 ] - [ -0.0000004100000000, -0.0000002400000000, -0.0008263800000000 ] - [ 0.0000000000000000, 0.0000004800000000, -0.0008263800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008544100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005784300000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0005771100000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0005771100000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0005771100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0381357000000000 ] - [ 0.0000000000000000, -0.0001822700000000, 0.0027172200000000 ] - [ 0.0001578500000000, 0.0000911300000000, 0.0027172200000000 ] - [ -0.0001578500000000, 0.0000911300000000, 0.0027172200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009936000000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0009943500000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0009943500000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0009943500000000 ] - [ -0.0000002000000000, -0.0000001200000000, -0.0010982200000000 ] - [ 0.0000002000000000, -0.0000001200000000, -0.0010982200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010978900000000 ] - [ 0.0000000000000000, 0.0000002400000000, -0.0010982200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008231600000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0008218000000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0008218000000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0008218000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007680500000000 ] - [ 0.0000000000000000, -0.0000003900000000, 0.0007643700000000 ] - [ 0.0000003400000000, 0.0000001900000000, 0.0007643700000000 ] - [ -0.0000003400000000, 0.0000001900000000, 0.0007643700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013299100000000 ] - [ 0.0000000000000000, 0.0000490200000000, 0.0011994600000000 ] - [ -0.0000424500000000, -0.0000245100000000, 0.0011994600000000 ] - [ 0.0000424500000000, -0.0000245100000000, 0.0011994600000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000042800000000, 0.0000107600000000, -0.0000646500000000 ] - [ -0.0000052800000000, -0.0000108900000000, -0.0000628400000000 ] - [ -0.0002371400000000, 0.0000000000000000, -0.0000643000000000 ] - [ -0.0000235200000000, -0.0000003400000000, -0.0000633700000000 ] - [ 0.0000001500000000, -0.0000000500000000, 0.0004392900000000 ] - [ 0.0000002000000000, -0.0000001600000000, 0.0004393900000000 ] - [ 0.0000002800000000, -0.0000000700000000, 0.0004393200000000 ] - [ 0.0000000500000000, -0.0000000500000000, 0.0004393200000000 ] - [ -0.0000000500000000, 0.0000018200000000, 0.0000423600000000 ] - [ -0.0000001300000000, -0.0000018200000000, 0.0000437400000000 ] - [ 0.0000032200000000, 0.0000000600000000, 0.0000430900000000 ] - [ -0.0000032500000000, 0.0000000300000000, 0.0000431000000000 ] - [ 0.0057022800000000, 0.0031373000000000, 0.0059925700000000 ] - [ 0.0059630000000000, -0.0033360800000000, -0.0062974100000000 ] - [ -0.0009421700000000, -0.0000061200000000, -0.0000093000000000 ] - [ 0.0002275800000000, -0.0000131000000000, -0.0000061500000000 ] - [ -0.0000121500000000, -0.0000887100000000, 0.0001211000000000 ] - [ -0.0000124500000000, 0.0000884400000000, -0.0000657900000000 ] - [ -0.0001108300000000, 0.0000000900000000, 0.0000276400000000 ] - [ 0.0001411000000000, -0.0000000600000000, 0.0000276200000000 ] - [ 0.0000000200000000, 0.0000001300000000, -0.0003389800000000 ] - [ 0.0000000300000000, 0.0000000100000000, -0.0003394100000000 ] - [ 0.0000001500000000, -0.0000000100000000, -0.0003391800000000 ] - [ 0.0000005400000000, 0.0000000100000000, -0.0003391900000000 ] - [ 0.0000008000000000, 0.0000000000000000, -0.0000442400000000 ] - [ 0.0000008000000000, -0.0000001600000000, -0.0000458500000000 ] - [ -0.0000016200000000, -0.0000000900000000, -0.0000450000000000 ] - [ 0.0000006600000000, -0.0000001000000000, -0.0000450500000000 ] - [ 0.0000003100000000, -0.0000004200000000, 0.0000743100000000 ] - [ 0.0000002900000000, 0.0000003700000000, 0.0000746000000000 ] - [ -0.0000003900000000, -0.0000000100000000, 0.0000744600000000 ] - [ -0.0000007100000000, -0.0000000600000000, 0.0000744700000000 ] - [ -0.0000001700000000, 0.0000001100000000, 0.0002269200000000 ] - [ -0.0000001300000000, -0.0000003800000000, 0.0002271300000000 ] - [ 0.0000002500000000, -0.0000001000000000, 0.0002270300000000 ] - [ 0.0000001500000000, -0.0000000700000000, 0.0002270000000000 ] - [ 0.0000001100000000, -0.0000001100000000, -0.0005074700000000 ] - [ 0.0000000600000000, 0.0000002400000000, -0.0005074600000000 ] - [ 0.0000005200000000, 0.0000001000000000, -0.0005074800000000 ] - [ 0.0000004000000000, 0.0000000900000000, -0.0005074400000000 ] - [ 0.0000060000000000, 0.0000359500000000, -0.0011163300000000 ] - [ 0.0000059600000000, -0.0000361200000000, -0.0011421200000000 ] - [ 0.0000684100000000, -0.0000001500000000, -0.0011293100000000 ] - [ -0.0000871500000000, -0.0000001700000000, -0.0011293200000000 ] - [ -0.0000001800000000, 0.0000001400000000, 0.0008275900000000 ] - [ 0.0000008900000000, 0.0000001300000000, 0.0008275600000000 ] - [ -0.0000004000000000, -0.0000006300000000, 0.0008279100000000 ] - [ -0.0000004200000000, 0.0000008900000000, 0.0008272600000000 ] - [ 0.0000313300000000, 0.0000000100000000, 0.0012219700000000 ] - [ 0.0000272200000000, -0.0000003700000000, 0.0012219800000000 ] - [ -0.0000478100000000, -0.0000428000000000, 0.0011791500000000 ] - [ -0.0000482700000000, 0.0000440800000000, 0.0012655900000000 ] - [ -0.0000001100000000, 0.0000001400000000, 0.0006849300000000 ] - [ -0.0000000700000000, 0.0000001500000000, 0.0006849400000000 ] - [ -0.0000003700000000, -0.0000000400000000, 0.0006849300000000 ] - [ -0.0000003700000000, 0.0000003400000000, 0.0006849600000000 ] - [ 0.0006007100000000, -0.0003469200000000, -0.0013840900000000 ] - [ 0.0006064000000000, 0.0003519000000000, -0.0001900100000000 ] - [ -0.0000015800000000, 0.0000000600000000, -0.0007942200000000 ] - [ -0.0000152900000000, -0.0000000500000000, -0.0007944700000000 ] - [ -0.0000002700000000, -0.0000000900000000, -0.0007187900000000 ] - [ -0.0000002600000000, 0.0000003100000000, -0.0007188200000000 ] - [ -0.0000000900000000, 0.0000002000000000, -0.0007185500000000 ] - [ 0.0000000800000000, 0.0000001400000000, -0.0007188100000000 ] - [ 0.0000009700000000, -0.0000013600000000, -0.0010383600000000 ] - [ 0.0000009700000000, 0.0000007100000000, -0.0010379900000000 ] - [ -0.0000008300000000, -0.0000003400000000, -0.0010380700000000 ] - [ -0.0000024700000000, -0.0000003400000000, -0.0010381300000000 ] - [ 0.0018253700000000, -0.0021990500000000, 0.0024985700000000 ] - [ 0.0018206100000000, 0.0022211500000000, -0.0045210500000000 ] - [ -0.0020049700000000, 0.0000056500000000, -0.0009922000000000 ] - [ -0.0007190700000000, 0.0000047600000000, -0.0009964300000000 ] - [ -0.0000003400000000, -0.0000002500000000, -0.0008743800000000 ] - [ -0.0000003300000000, 0.0000001900000000, -0.0008743400000000 ] - [ -0.0000003000000000, -0.0000000100000000, -0.0008743600000000 ] - [ 0.0000000500000000, -0.0000000100000000, -0.0008743800000000 ] - [ 0.0000008900000000, -0.0000001700000000, -0.0009533500000000 ] - [ 0.0000008800000000, 0.0000002900000000, -0.0009536300000000 ] - [ 0.0000005200000000, 0.0000000900000000, -0.0009534900000000 ] - [ -0.0000000300000000, 0.0000000700000000, -0.0009535300000000 ] - [ -0.0000003900000000, 0.0000001400000000, 0.0011916900000000 ] - [ 0.0000008500000000, 0.0000001500000000, 0.0011917400000000 ] - [ -0.0000003800000000, -0.0000005500000000, 0.0011875100000000 ] - [ -0.0000003800000000, 0.0000008300000000, 0.0011958800000000 ] - [ 0.0000002400000000, 0.0000003700000000, -0.0011691700000000 ] - [ 0.0000002700000000, 0.0000000700000000, -0.0011689400000000 ] - [ -0.0000005600000000, 0.0000002200000000, -0.0011689800000000 ] - [ -0.0000000200000000, 0.0000002300000000, -0.0011690500000000 ] - [ 0.0000001100000000, -0.0000003200000000, -0.0007707400000000 ] - [ 0.0000003600000000, 0.0000001800000000, -0.0007684200000000 ] - [ -0.0000002200000000, -0.0000002600000000, -0.0007696000000000 ] - [ 0.0000011300000000, -0.0000000300000000, -0.0007694700000000 ] - [ 0.0000002000000000, -0.0000001000000000, 0.0006411000000000 ] - [ 0.0000004200000000, -0.0000001100000000, 0.0006410900000000 ] - [ 0.0000000900000000, -0.0000002900000000, 0.0006410600000000 ] - [ 0.0000000800000000, 0.0000000800000000, 0.0006410600000000 ] - [ 0.0000011600000000, -0.0000001000000000, 0.0009928700000000 ] - [ 0.0000001200000000, -0.0000001400000000, 0.0009928600000000 ] - [ 0.0000006400000000, 0.0000001800000000, 0.0009928700000000 ] - [ 0.0000006200000000, -0.0000004000000000, 0.0009928600000000 ] - [ -0.0273284600000000, 0.0001857500000000, 0.0013223900000000 ] - [ 0.0106247300000000, 0.0000053700000000, 0.0010614700000000 ] - [ 0.0019939800000000, -0.0049916500000000, 0.0011714400000000 ] - [ 0.0019839500000000, 0.0049794500000000, 0.0009430100000000 ] - [ -0.0000004400000000, 0.0000002000000000, -0.0010361300000000 ] - [ -0.0000004300000000, 0.0000005300000000, -0.0010360300000000 ] - [ -0.0000000400000000, 0.0000003800000000, -0.0010360700000000 ] - [ -0.0000001300000000, 0.0000003700000000, -0.0010360700000000 ] - [ 0.0000315100000000, 0.0000002600000000, 0.0008857500000000 ] - [ 0.0000271200000000, 0.0000004000000000, 0.0008861500000000 ] - [ -0.0000480100000000, -0.0000430000000000, 0.0010478900000000 ] - [ -0.0000478800000000, 0.0000436700000000, 0.0007236500000000 ] - [ 0.0000010800000000, -0.0000001100000000, 0.0008289100000000 ] - [ 0.0000001200000000, -0.0000001200000000, 0.0008290100000000 ] - [ 0.0000007900000000, 0.0000002700000000, 0.0008289700000000 ] - [ 0.0000007600000000, -0.0000005000000000, 0.0008289700000000 ] - [ 0.0000001500000000, -0.0000001400000000, 0.0013064500000000 ] - [ 0.0000004300000000, -0.0000001400000000, 0.0013064300000000 ] - [ 0.0000007300000000, 0.0000000600000000, 0.0013064400000000 ] - [ 0.0000007200000000, -0.0000002800000000, 0.0013064600000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000471200000000, 0.0000272100000000, -0.0000470000000000 ] - [ -0.0000471200000000, 0.0000272100000000, -0.0000470000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003848700000000 ] - [ 0.0000000000000000, -0.0000544100000000, -0.0000470000000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0003132000000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0003132000000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0003132000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003134600000000 ] - [ 0.0000018400000000, 0.0000010600000000, -0.0000821600000000 ] - [ -0.0000018400000000, 0.0000010600000000, -0.0000821600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000849500000000 ] - [ 0.0000000000000000, -0.0000021200000000, -0.0000821600000000 ] - [ 0.0078000700000000, 0.0045033700000000, 0.0089691100000000 ] - [ -0.0078000700000000, 0.0045033700000000, 0.0089691100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029489000000000 ] - [ 0.0000000000000000, -0.0090067500000000, 0.0089691100000000 ] - [ 0.0000609000000000, 0.0000351600000000, -0.0001074700000000 ] - [ -0.0000609000000000, 0.0000351600000000, -0.0001074700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000840300000000 ] - [ 0.0000000000000000, -0.0000703300000000, -0.0001074700000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0004664500000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0004664500000000 ] - [ 0.0000000000000000, -0.0000001200000000, -0.0004664500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004660900000000 ] - [ -0.0000104000000000, -0.0000060000000000, -0.0001734700000000 ] - [ 0.0000104000000000, -0.0000060000000000, -0.0001734700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001640800000000 ] - [ 0.0000000000000000, 0.0000120100000000, -0.0001734700000000 ] - [ -0.0000001400000000, 0.0000000800000000, -0.0000517600000000 ] - [ 0.0000001400000000, 0.0000000800000000, -0.0000517600000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0000517600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000520800000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0001005600000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0001005600000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0001005600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001009600000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0006350300000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0006350300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006343700000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0006350300000000 ] - [ 0.0000128700000000, -0.0000074300000000, -0.0010834800000000 ] - [ -0.0000128700000000, -0.0000074300000000, -0.0010834800000000 ] - [ 0.0000000000000000, 0.0000148600000000, -0.0010834800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010085200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008870100000000 ] - [ 0.0000000000000000, 0.0000049300000000, 0.0008903400000000 ] - [ -0.0000042700000000, -0.0000024700000000, 0.0008903400000000 ] - [ 0.0000042700000000, -0.0000024700000000, 0.0008903400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011957800000000 ] - [ 0.0000000000000000, -0.0001897000000000, 0.0013265700000000 ] - [ 0.0001642900000000, 0.0000948500000000, 0.0013265700000000 ] - [ -0.0001642900000000, 0.0000948500000000, 0.0013265700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007465000000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0007477700000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0007477700000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0007477700000000 ] - [ -0.0006067100000000, 0.0003502800000000, -0.0001273100000000 ] - [ 0.0006067100000000, 0.0003502800000000, -0.0001273100000000 ] - [ 0.0000000000000000, -0.0007005600000000, -0.0001273100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008905800000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0006539600000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0006539600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006534200000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0006539600000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0009787500000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0009787500000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0009787500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009503700000000 ] - [ 0.0034848500000000, -0.0020119800000000, 0.0027168200000000 ] - [ -0.0034848500000000, -0.0020119800000000, 0.0027168200000000 ] - [ 0.0000000000000000, 0.0040239600000000, 0.0027168200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019711000000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0008094000000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0008094000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008096100000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0008094000000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0008888700000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0008888700000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0008888700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008891400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012507000000000 ] - [ 0.0000000000000000, -0.0000003700000000, 0.0012545200000000 ] - [ 0.0000003200000000, 0.0000001800000000, 0.0012545200000000 ] - [ -0.0000003200000000, 0.0000001800000000, 0.0012545200000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0011037300000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0011037300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011040700000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0011037300000000 ] - [ -0.0000012100000000, 0.0000007000000000, -0.0007046200000000 ] - [ 0.0000012100000000, 0.0000007000000000, -0.0007046200000000 ] - [ 0.0000000000000000, -0.0000014000000000, -0.0007046200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007044100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007024000000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0007040600000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0007040600000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0007040600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010550300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010543900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0356868700000000 ] - [ 0.0000000000000000, -0.0001352500000000, -0.0007106200000000 ] - [ 0.0001171300000000, 0.0000676300000000, -0.0007106200000000 ] - [ -0.0001171300000000, 0.0000676300000000, -0.0007106200000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0009722200000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0009722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009715800000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0009722200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008609100000000 ] - [ 0.0000000000000000, 0.0000497900000000, 0.0009894000000000 ] - [ -0.0000431200000000, -0.0000249000000000, 0.0009894000000000 ] - [ 0.0000431200000000, -0.0000249000000000, 0.0009894000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008913900000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0008907500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008907500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008907500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013677300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0013686100000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0013686100000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0013686100000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000457700000000, -0.0000264200000000, -0.0000781400000000 ] - [ 0.0000457700000000, -0.0000264200000000, -0.0000781400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002512700000000 ] - [ 0.0000000000000000, 0.0000528500000000, -0.0000781400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005652900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005652900000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0005652900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005649900000000 ] - [ -0.0000019000000000, -0.0000011000000000, 0.0001682400000000 ] - [ 0.0000019000000000, -0.0000011000000000, 0.0001682400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001710800000000 ] - [ 0.0000000000000000, 0.0000021900000000, 0.0001682400000000 ] - [ -0.0080423500000000, -0.0046432500000000, -0.0090911900000000 ] - [ 0.0080423500000000, -0.0046432500000000, -0.0090911900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029844800000000 ] - [ 0.0000000000000000, 0.0092865100000000, -0.0090911900000000 ] - [ -0.0000613900000000, -0.0000354400000000, 0.0001621000000000 ] - [ 0.0000613900000000, -0.0000354400000000, 0.0001621000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001387200000000 ] - [ 0.0000000000000000, 0.0000708900000000, 0.0001621000000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0002133500000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0002133500000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0002133500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002137400000000 ] - [ 0.0000101300000000, 0.0000058500000000, 0.0000822900000000 ] - [ -0.0000101300000000, 0.0000058500000000, 0.0000822900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000731900000000 ] - [ 0.0000000000000000, -0.0000116900000000, 0.0000822900000000 ] - [ 0.0000001300000000, -0.0000000700000000, 0.0002005200000000 ] - [ -0.0000001300000000, -0.0000000700000000, 0.0002005200000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0002005200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002008600000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0003524400000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0003524400000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0003524400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003520700000000 ] - [ 0.0000001100000000, 0.0000000700000000, -0.0003814300000000 ] - [ -0.0000001100000000, 0.0000000700000000, -0.0003814300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003821100000000 ] - [ 0.0000000000000000, -0.0000001300000000, -0.0003814300000000 ] - [ -0.0000129200000000, 0.0000074600000000, -0.0011721100000000 ] - [ 0.0000129200000000, 0.0000074600000000, -0.0011721100000000 ] - [ 0.0000000000000000, -0.0000149100000000, -0.0011721100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012476700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007660400000000 ] - [ 0.0000000000000000, -0.0000048000000000, 0.0007628100000000 ] - [ 0.0000041600000000, 0.0000024000000000, 0.0007628100000000 ] - [ -0.0000041600000000, 0.0000024000000000, 0.0007628100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012438200000000 ] - [ 0.0000000000000000, 0.0001847300000000, 0.0011169600000000 ] - [ -0.0001599800000000, -0.0000923600000000, 0.0011169600000000 ] - [ 0.0001599800000000, -0.0000923600000000, 0.0011169600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006215600000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0006203900000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0006203900000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0006203900000000 ] - [ 0.0005872000000000, -0.0003390200000000, -0.0014362100000000 ] - [ -0.0005872000000000, -0.0003390200000000, -0.0014362100000000 ] - [ 0.0000000000000000, 0.0006780400000000, -0.0014362100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006978300000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0007810300000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0007810300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007807500000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0007810300000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0010950800000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0010950800000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0010950800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011228400000000 ] - [ -0.0035366600000000, 0.0020418900000000, -0.0047738800000000 ] - [ 0.0035366600000000, 0.0020418900000000, -0.0047738800000000 ] - [ 0.0000000000000000, -0.0040837800000000, -0.0047738800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000216400000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0009365800000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0009365800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009362100000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0009365800000000 ] - [ -0.0000001800000000, 0.0000001000000000, -0.0010152700000000 ] - [ 0.0000001800000000, 0.0000001000000000, -0.0010152700000000 ] - [ 0.0000000000000000, -0.0000002100000000, -0.0010152700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010150700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011302900000000 ] - [ 0.0000000000000000, 0.0000003700000000, 0.0011266000000000 ] - [ -0.0000003200000000, -0.0000001900000000, 0.0011266000000000 ] - [ 0.0000003200000000, -0.0000001900000000, 0.0011266000000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0012315100000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0012315100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012310800000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0012315100000000 ] - [ 0.0000009000000000, -0.0000005200000000, -0.0008317100000000 ] - [ -0.0000009000000000, -0.0000005200000000, -0.0008317100000000 ] - [ 0.0000000000000000, 0.0000010400000000, -0.0008317100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008316000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005781400000000 ] - [ 0.0000000000000000, 0.0000001500000000, 0.0005764200000000 ] - [ -0.0000001300000000, -0.0000000800000000, 0.0005764200000000 ] - [ 0.0000001300000000, -0.0000000800000000, 0.0005764200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009282500000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0009290000000000 ] - [ 0.0000000300000000, 0.0000000200000000, 0.0009290000000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0009290000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0382366600000000 ] - [ 0.0000000000000000, 0.0001284500000000, 0.0028141900000000 ] - [ -0.0001112400000000, -0.0000642200000000, 0.0028141900000000 ] - [ 0.0001112400000000, -0.0000642200000000, 0.0028141900000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0010973000000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0010973000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010979000000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0010973000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009092700000000 ] - [ 0.0000000000000000, -0.0000498600000000, 0.0007801100000000 ] - [ 0.0000431800000000, 0.0000249300000000, 0.0007801100000000 ] - [ -0.0000431800000000, 0.0000249300000000, 0.0007801100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007642900000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0007649800000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0007649800000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0007649800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012430800000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0012422400000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0012422400000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0012422400000000 ]- atom: 105 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000032700000000, -0.0000000400000000, -0.0000638000000000 ] - [ 0.0000013200000000, -0.0000000600000000, -0.0000638100000000 ] - [ -0.0000000300000000, -0.0000008600000000, -0.0000631400000000 ] - [ -0.0000000700000000, 0.0000007300000000, -0.0000645100000000 ] - [ -0.0000033300000000, -0.0000001000000000, 0.0004398700000000 ] - [ 0.0000032700000000, -0.0000001000000000, 0.0004398900000000 ] - [ -0.0000001100000000, -0.0000019100000000, 0.0004391600000000 ] - [ -0.0000001200000000, 0.0000017900000000, 0.0004405700000000 ] - [ 0.0000003100000000, -0.0000000100000000, 0.0000435900000000 ] - [ -0.0000003300000000, 0.0000000100000000, 0.0000436100000000 ] - [ -0.0000002800000000, 0.0000000700000000, 0.0000436300000000 ] - [ -0.0000002500000000, 0.0000000200000000, 0.0000436400000000 ] - [ -0.0000001300000000, -0.0000000600000000, -0.0000141100000000 ] - [ 0.0000000700000000, -0.0000000200000000, -0.0000141200000000 ] - [ -0.0000003100000000, -0.0000001800000000, -0.0000140700000000 ] - [ -0.0000002900000000, 0.0000002300000000, -0.0000141200000000 ] - [ 0.0000000900000000, 0.0000000100000000, 0.0000281700000000 ] - [ -0.0000001900000000, -0.0000000300000000, 0.0000281600000000 ] - [ 0.0000007300000000, 0.0000005400000000, 0.0000281700000000 ] - [ 0.0000006700000000, -0.0000004800000000, 0.0000282200000000 ] - [ 0.0002309300000000, -0.0000130800000000, -0.0003471000000000 ] - [ -0.0009390300000000, -0.0000060800000000, -0.0003439900000000 ] - [ 0.0059719700000000, -0.0033392900000000, 0.0059506600000000 ] - [ 0.0057111100000000, 0.0031405500000000, -0.0063523400000000 ] - [ -0.0000280700000000, -0.0000001400000000, -0.0000452500000000 ] - [ -0.0000816600000000, 0.0000006500000000, -0.0000455000000000 ] - [ 0.0000175300000000, 0.0000566800000000, -0.0000556000000000 ] - [ 0.0000190700000000, -0.0000587200000000, -0.0000339800000000 ] - [ 0.0001404400000000, -0.0000000900000000, 0.0000750300000000 ] - [ -0.0001103800000000, 0.0000000400000000, 0.0000749900000000 ] - [ -0.0000125800000000, 0.0000881400000000, 0.0001682900000000 ] - [ -0.0000123300000000, -0.0000884500000000, -0.0000183700000000 ] - [ 0.0000003300000000, -0.0000001200000000, 0.0002275500000000 ] - [ 0.0000004300000000, -0.0000001400000000, 0.0002275600000000 ] - [ 0.0000000200000000, 0.0000000900000000, 0.0002275000000000 ] - [ 0.0000000300000000, -0.0000002600000000, 0.0002276000000000 ] - [ -0.0000001700000000, 0.0000000800000000, -0.0005068800000000 ] - [ 0.0000000800000000, 0.0000000600000000, -0.0005069300000000 ] - [ -0.0000003500000000, -0.0000001800000000, -0.0005069000000000 ] - [ -0.0000003900000000, 0.0000003800000000, -0.0005069000000000 ] - [ -0.0000002300000000, -0.0000001200000000, -0.0011294000000000 ] - [ -0.0000002700000000, -0.0000001000000000, -0.0011294600000000 ] - [ 0.0000000700000000, -0.0000002900000000, -0.0011293500000000 ] - [ 0.0000000600000000, 0.0000000500000000, -0.0011294800000000 ] - [ 0.0004599000000000, 0.0002759900000000, 0.0002067800000000 ] - [ 0.0004549500000000, -0.0002691900000000, 0.0014345900000000 ] - [ -0.0000220700000000, 0.0000006400000000, 0.0008280800000000 ] - [ -0.0000146900000000, 0.0000004200000000, 0.0008277300000000 ] - [ 0.0000013200000000, 0.0000012100000000, 0.0012244900000000 ] - [ 0.0000013200000000, -0.0000009500000000, 0.0012188900000000 ] - [ -0.0000017000000000, 0.0000001600000000, 0.0012217000000000 ] - [ -0.0000005600000000, 0.0000001400000000, 0.0012217100000000 ] - [ -0.0000003200000000, -0.0000000900000000, 0.0006846100000000 ] - [ -0.0000003500000000, 0.0000003800000000, 0.0006845300000000 ] - [ -0.0000002800000000, 0.0000001500000000, 0.0006846100000000 ] - [ 0.0000000700000000, 0.0000001500000000, 0.0006845800000000 ] - [ 0.0000008900000000, -0.0000002200000000, -0.0007936900000000 ] - [ -0.0000008500000000, -0.0000002200000000, -0.0007937000000000 ] - [ -0.0000002200000000, 0.0000004200000000, -0.0007930900000000 ] - [ -0.0000002700000000, -0.0000008900000000, -0.0007943000000000 ] - [ -0.0000004100000000, 0.0000001100000000, -0.0007189600000000 ] - [ 0.0000007800000000, 0.0000001100000000, -0.0007189600000000 ] - [ -0.0000004400000000, -0.0000005700000000, -0.0007147600000000 ] - [ -0.0000004700000000, 0.0000008500000000, -0.0007231600000000 ] - [ -0.0000067800000000, -0.0000002900000000, -0.0010385400000000 ] - [ 0.0001241000000000, -0.0000004000000000, -0.0010390800000000 ] - [ -0.0000153800000000, 0.0000046800000000, -0.0010377100000000 ] - [ -0.0000157300000000, -0.0000054400000000, -0.0010384300000000 ] - [ 0.0000000400000000, -0.0000001400000000, -0.0009979800000000 ] - [ 0.0000003000000000, -0.0000001900000000, -0.0009980000000000 ] - [ 0.0000002400000000, -0.0000002700000000, -0.0009979200000000 ] - [ 0.0000002200000000, -0.0000000600000000, -0.0009980600000000 ] - [ -0.0000002600000000, -0.0000000200000000, -0.0008745000000000 ] - [ -0.0000001700000000, -0.0000000300000000, -0.0008745400000000 ] - [ -0.0000004900000000, -0.0000001900000000, -0.0008745100000000 ] - [ -0.0000005100000000, 0.0000001700000000, -0.0008745500000000 ] - [ -0.0000000100000000, 0.0000000600000000, -0.0009536500000000 ] - [ 0.0000000700000000, 0.0000000700000000, -0.0009536700000000 ] - [ 0.0000002400000000, -0.0000000500000000, -0.0009537300000000 ] - [ 0.0000002300000000, 0.0000002100000000, -0.0009536200000000 ] - [ -0.0000003700000000, -0.0000001200000000, 0.0011913500000000 ] - [ -0.0000003400000000, 0.0000004100000000, 0.0011913600000000 ] - [ -0.0000001600000000, 0.0000000800000000, 0.0011911000000000 ] - [ 0.0000000900000000, 0.0000001200000000, 0.0011913500000000 ] - [ 0.0000321700000000, 0.0000003000000000, -0.0011691800000000 ] - [ 0.0000282400000000, 0.0000005000000000, -0.0011696400000000 ] - [ -0.0000474000000000, -0.0000431700000000, -0.0013301200000000 ] - [ -0.0000472100000000, 0.0000440600000000, -0.0010083700000000 ] - [ 0.0000001600000000, -0.0000000400000000, -0.0007696600000000 ] - [ -0.0000001600000000, -0.0000000500000000, -0.0007696900000000 ] - [ 0.0000004100000000, -0.0000002200000000, -0.0007696400000000 ] - [ 0.0000004200000000, 0.0000001200000000, -0.0007696400000000 ] - [ 0.0018225500000000, 0.0022178500000000, 0.0041639100000000 ] - [ 0.0018274100000000, -0.0021956500000000, -0.0028557300000000 ] - [ -0.0007223300000000, 0.0000047900000000, 0.0006392500000000 ] - [ -0.0019971600000000, 0.0000057300000000, 0.0006349500000000 ] - [ 0.0000006000000000, 0.0000001100000000, 0.0009926800000000 ] - [ 0.0000006300000000, -0.0000003600000000, 0.0009923900000000 ] - [ -0.0000003000000000, -0.0000001200000000, 0.0009925500000000 ] - [ 0.0000002400000000, -0.0000001000000000, 0.0009925100000000 ] - [ -0.0000006000000000, -0.0000000100000000, 0.0010573500000000 ] - [ -0.0000006300000000, 0.0000003100000000, 0.0010573900000000 ] - [ -0.0000001900000000, 0.0000001400000000, 0.0010573700000000 ] - [ -0.0000003400000000, 0.0000001100000000, 0.0010573900000000 ] - [ -0.0273355500000000, 0.0001862800000000, -0.0013011100000000 ] - [ 0.0106359500000000, 0.0000055400000000, -0.0010394100000000 ] - [ 0.0019772200000000, -0.0050075600000000, -0.0011512300000000 ] - [ 0.0019674300000000, 0.0049957100000000, -0.0009200500000000 ] - [ 0.0000001200000000, 0.0000003300000000, 0.0008853700000000 ] - [ 0.0000000900000000, -0.0000000100000000, 0.0008854400000000 ] - [ -0.0000006300000000, 0.0000001300000000, 0.0008853800000000 ] - [ -0.0000001900000000, 0.0000001200000000, 0.0008853300000000 ] - [ 0.0000057900000000, -0.0000360600000000, 0.0008412500000000 ] - [ 0.0000058100000000, 0.0000358900000000, 0.0008158700000000 ] - [ -0.0000874800000000, -0.0000001500000000, 0.0008286300000000 ] - [ 0.0000681100000000, -0.0000001500000000, 0.0008287200000000 ] - [ 0.0000001300000000, 0.0000001000000000, 0.0013050000000000 ] - [ -0.0000000900000000, -0.0000004200000000, 0.0013073000000000 ] - [ 0.0000009300000000, -0.0000001100000000, 0.0013060900000000 ] - [ -0.0000004300000000, -0.0000002900000000, 0.0013062200000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001960700000000 ] - [ 0.0000000000000000, -0.0000052100000000, -0.0001854000000000 ] - [ 0.0000045100000000, 0.0000026000000000, -0.0001854000000000 ] - [ -0.0000045100000000, 0.0000026000000000, -0.0001854000000000 ] - [ 0.0000000000000000, 0.0000021700000000, 0.0003164700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003136400000000 ] - [ 0.0000018800000000, -0.0000010800000000, 0.0003164700000000 ] - [ -0.0000018800000000, -0.0000010800000000, 0.0003164700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000804000000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0000806000000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0000806000000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0000806000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001386900000000 ] - [ 0.0000000000000000, 0.0000003000000000, -0.0001388200000000 ] - [ -0.0000002600000000, -0.0000001500000000, -0.0001388200000000 ] - [ 0.0000002600000000, -0.0000001500000000, -0.0001388200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000966400000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0000961300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0000961300000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0000961300000000 ] - [ 0.0000000000000000, 0.0092809500000000, 0.0087376800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0026402600000000 ] - [ 0.0080375400000000, -0.0046404700000000, 0.0087376800000000 ] - [ -0.0080375400000000, -0.0046404700000000, 0.0087376800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001787000000000 ] - [ 0.0000000000000000, -0.0002865500000000, -0.0000609700000000 ] - [ 0.0002481600000000, 0.0001432800000000, -0.0000609700000000 ] - [ -0.0002481600000000, 0.0001432800000000, -0.0000609700000000 ] - [ 0.0000000000000000, 0.0000709700000000, -0.0000577200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000342300000000 ] - [ 0.0000614600000000, -0.0000354900000000, -0.0000577200000000 ] - [ -0.0000614600000000, -0.0000354900000000, -0.0000577200000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0001031500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001037500000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0001031500000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0001031500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006323800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006323900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006323900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006323900000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0010662100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010663200000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0010662100000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0010662100000000 ] - [ -0.0004670000000000, -0.0002696200000000, 0.0014439300000000 ] - [ 0.0004670000000000, -0.0002696200000000, 0.0014439300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007325200000000 ] - [ 0.0000000000000000, 0.0005392400000000, 0.0014439300000000 ] - [ 0.0000010500000000, 0.0000006000000000, 0.0012850500000000 ] - [ -0.0000010500000000, 0.0000006000000000, 0.0012850500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012761800000000 ] - [ 0.0000000000000000, -0.0000012100000000, 0.0012850500000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0007460600000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0007460600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007458800000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0007460600000000 ] - [ 0.0000000000000000, -0.0000048200000000, -0.0007306600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007311500000000 ] - [ -0.0000041800000000, 0.0000024100000000, -0.0007306600000000 ] - [ 0.0000041800000000, 0.0000024100000000, -0.0007306600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006583300000000 ] - [ 0.0000000000000000, 0.0000003600000000, -0.0006544900000000 ] - [ -0.0000003100000000, -0.0000001800000000, -0.0006544900000000 ] - [ 0.0000003100000000, -0.0000001800000000, -0.0006544900000000 ] - [ 0.0000000000000000, 0.0000136900000000, -0.0010603100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006825800000000 ] - [ 0.0000118500000000, -0.0000068400000000, -0.0010603100000000 ] - [ -0.0000118500000000, -0.0000068400000000, -0.0010603100000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0009349300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009350900000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0009349300000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0009349300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008121700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008108600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008108600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008108600000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0008908200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008911500000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0008908200000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0008908200000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0012525300000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0012525300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012523000000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0012525300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011936200000000 ] - [ 0.0000000000000000, -0.0000495300000000, -0.0010640500000000 ] - [ 0.0000429000000000, 0.0000247700000000, -0.0010640500000000 ] - [ -0.0000429000000000, 0.0000247700000000, -0.0010640500000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0007064400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007069700000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0007064400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0007064400000000 ] - [ 0.0035398900000000, 0.0020437600000000, 0.0044142300000000 ] - [ -0.0035398900000000, 0.0020437600000000, 0.0044142300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003380900000000 ] - [ 0.0000000000000000, -0.0040875100000000, 0.0044142300000000 ] - [ 0.0000001800000000, 0.0000001100000000, 0.0010539100000000 ] - [ -0.0000001800000000, 0.0000001100000000, 0.0010539100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010536600000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0010539100000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0011183600000000 ] - [ -0.0000000400000000, 0.0000000200000000, 0.0011183600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011190200000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0011183600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0381525000000000 ] - [ 0.0000000000000000, 0.0001297900000000, -0.0028092400000000 ] - [ -0.0001124000000000, -0.0000649000000000, -0.0028092400000000 ] - [ 0.0001124000000000, -0.0000649000000000, -0.0028092400000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0009468900000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0009468900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009465600000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0009468900000000 ] - [ 0.0000129100000000, 0.0000074600000000, 0.0008705100000000 ] - [ -0.0000129100000000, 0.0000074600000000, 0.0008705100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009458100000000 ] - [ 0.0000000000000000, -0.0000149100000000, 0.0008705100000000 ] - [ -0.0000009100000000, -0.0000005200000000, 0.0013673400000000 ] - [ 0.0000009100000000, -0.0000005200000000, 0.0013673400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013672800000000 ] - [ 0.0000000000000000, 0.0000010500000000, 0.0013673400000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0000692900000000 ] - [ 0.0000000000000000, 0.0000053700000000, 0.0000587500000000 ] - [ -0.0000046500000000, -0.0000026900000000, 0.0000587500000000 ] - [ 0.0000046500000000, -0.0000026900000000, 0.0000587500000000 ] - [ 0.0000000000000000, -0.0000021000000000, 0.0005642600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005670500000000 ] - [ -0.0000018200000000, 0.0000010500000000, 0.0005642600000000 ] - [ 0.0000018200000000, 0.0000010500000000, 0.0005642600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001688500000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001689400000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001689400000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0001689400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001112200000000 ] - [ 0.0000000000000000, -0.0000003000000000, 0.0001113100000000 ] - [ 0.0000002600000000, 0.0000001500000000, 0.0001113100000000 ] - [ -0.0000002600000000, 0.0000001500000000, 0.0001113100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001539600000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001532200000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001532200000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0001532200000000 ] - [ 0.0000000000000000, -0.0090008600000000, -0.0093212400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0033106500000000 ] - [ -0.0077949800000000, 0.0045004300000000, -0.0093212400000000 ] - [ 0.0077949800000000, 0.0045004300000000, -0.0093212400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000873300000000 ] - [ 0.0000000000000000, 0.0002939000000000, -0.0000307600000000 ] - [ -0.0002545200000000, -0.0001469500000000, -0.0000307600000000 ] - [ 0.0002545200000000, -0.0001469500000000, -0.0000307600000000 ] - [ 0.0000000000000000, -0.0000704100000000, 0.0002086600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001851500000000 ] - [ -0.0000609800000000, 0.0000352100000000, 0.0002086600000000 ] - [ 0.0000609800000000, 0.0000352100000000, 0.0002086600000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0003522500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003516500000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0003522500000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0003522500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003817900000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0003817700000000 ] - [ 0.0000000600000000, 0.0000000300000000, -0.0003817700000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0003817700000000 ] - [ 0.0000000000000000, -0.0000000900000000, -0.0011916400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011914900000000 ] - [ -0.0000000700000000, 0.0000000400000000, -0.0011916400000000 ] - [ 0.0000000700000000, 0.0000000400000000, -0.0011916400000000 ] - [ 0.0004821700000000, 0.0002783800000000, 0.0001888500000000 ] - [ -0.0004821700000000, 0.0002783800000000, 0.0001888500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009239700000000 ] - [ 0.0000000000000000, -0.0005567600000000, 0.0001888500000000 ] - [ -0.0000010800000000, -0.0000006300000000, 0.0011567400000000 ] - [ 0.0000010800000000, -0.0000006300000000, 0.0011567400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011657700000000 ] - [ 0.0000000000000000, 0.0000012500000000, 0.0011567400000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0006215900000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0006215900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006216600000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0006215900000000 ] - [ 0.0000000000000000, 0.0000049400000000, -0.0008559100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008553700000000 ] - [ 0.0000042800000000, -0.0000024700000000, -0.0008559100000000 ] - [ -0.0000042800000000, -0.0000024700000000, -0.0008559100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007785700000000 ] - [ 0.0000000000000000, -0.0000003500000000, -0.0007824200000000 ] - [ 0.0000003000000000, 0.0000001700000000, -0.0007824200000000 ] - [ -0.0000003000000000, 0.0000001700000000, -0.0007824200000000 ] - [ 0.0000000000000000, -0.0000141600000000, -0.0010134800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014009900000000 ] - [ -0.0000122600000000, 0.0000070800000000, -0.0010134800000000 ] - [ 0.0000122600000000, 0.0000070800000000, -0.0010134800000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0010600800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010599000000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0010600800000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0010600800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009357600000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0009371600000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0009371600000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0009371600000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0010152300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010148200000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0010152300000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0010152300000000 ] - [ -0.0000000600000000, -0.0000000300000000, 0.0011283700000000 ] - [ 0.0000000600000000, -0.0000000300000000, 0.0011283700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011278200000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0011283700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011443300000000 ] - [ 0.0000000000000000, 0.0000495300000000, -0.0012733000000000 ] - [ -0.0000428900000000, -0.0000247600000000, -0.0012733000000000 ] - [ 0.0000428900000000, -0.0000247600000000, -0.0012733000000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0008316400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008310600000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0008316400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0008316400000000 ] - [ -0.0034883300000000, -0.0020139900000000, -0.0030708800000000 ] - [ 0.0034883300000000, -0.0020139900000000, -0.0030708800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016178900000000 ] - [ 0.0000000000000000, 0.0040279800000000, -0.0030708800000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0009291300000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0009291300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009293700000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0009291300000000 ] - [ -0.0000000600000000, -0.0000000400000000, 0.0009949600000000 ] - [ 0.0000000600000000, -0.0000000400000000, 0.0009949600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009942000000000 ] - [ 0.0000000000000000, 0.0000000700000000, 0.0009949600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0356432600000000 ] - [ 0.0000000000000000, -0.0001369000000000, 0.0007480600000000 ] - [ 0.0001185600000000, 0.0000684500000000, 0.0007480600000000 ] - [ -0.0001185600000000, 0.0000684500000000, 0.0007480600000000 ] - [ 0.0000000400000000, 0.0000000300000000, 0.0008223000000000 ] - [ -0.0000000400000000, 0.0000000300000000, 0.0008223000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008225600000000 ] - [ 0.0000000000000000, -0.0000000500000000, 0.0008223000000000 ] - [ -0.0000128400000000, -0.0000074100000000, 0.0007848400000000 ] - [ 0.0000128400000000, -0.0000074100000000, 0.0007848400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007100800000000 ] - [ 0.0000000000000000, 0.0000148300000000, 0.0007848400000000 ] - [ 0.0000012200000000, 0.0000007000000000, 0.0012434400000000 ] - [ -0.0000012200000000, 0.0000007000000000, 0.0012434400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012432100000000 ] - [ 0.0000000000000000, -0.0000014000000000, 0.0012434400000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000008300000000, 0.0000000200000000, -0.0000634600000000 ] - [ 0.0000008400000000, -0.0000002100000000, -0.0000652600000000 ] - [ -0.0000014900000000, -0.0000000400000000, -0.0000643400000000 ] - [ 0.0000006500000000, -0.0000000300000000, -0.0000643400000000 ] - [ -0.0000001400000000, 0.0000001300000000, 0.0004392500000000 ] - [ -0.0000000800000000, -0.0000003400000000, 0.0004394500000000 ] - [ 0.0000003100000000, -0.0000000700000000, 0.0004393300000000 ] - [ 0.0000001900000000, -0.0000000500000000, 0.0004393200000000 ] - [ -0.0000121100000000, -0.0000886200000000, 0.0001365500000000 ] - [ -0.0000124400000000, 0.0000883700000000, -0.0000503700000000 ] - [ -0.0001107700000000, 0.0000001300000000, 0.0000431000000000 ] - [ 0.0001410000000000, -0.0000000500000000, 0.0000430600000000 ] - [ -0.0000043800000000, 0.0000107600000000, -0.0000149500000000 ] - [ -0.0000053600000000, -0.0000108300000000, -0.0000131500000000 ] - [ -0.0002370000000000, 0.0000000800000000, -0.0000145900000000 ] - [ -0.0000236000000000, -0.0000002700000000, -0.0000136600000000 ] - [ 0.0057008600000000, 0.0031363400000000, 0.0060341300000000 ] - [ 0.0059614800000000, -0.0033350300000000, -0.0062543200000000 ] - [ -0.0009421700000000, -0.0000061200000000, 0.0000330000000000 ] - [ 0.0002278700000000, -0.0000130800000000, 0.0000361600000000 ] - [ 0.0000002800000000, -0.0000003200000000, -0.0003393100000000 ] - [ 0.0000002900000000, 0.0000004600000000, -0.0003390400000000 ] - [ -0.0000003800000000, -0.0000000100000000, -0.0003391600000000 ] - [ -0.0000007700000000, 0.0000000100000000, -0.0003391700000000 ] - [ -0.0000001700000000, -0.0000001200000000, -0.0000448100000000 ] - [ -0.0000001900000000, 0.0000000000000000, -0.0000452300000000 ] - [ 0.0000003100000000, -0.0000001000000000, -0.0000450100000000 ] - [ -0.0000000800000000, -0.0000001200000000, -0.0000450400000000 ] - [ 0.0000001500000000, 0.0000000500000000, 0.0000744200000000 ] - [ 0.0000001300000000, -0.0000000800000000, 0.0000744900000000 ] - [ 0.0000002500000000, -0.0000000200000000, 0.0000744600000000 ] - [ 0.0000000100000000, -0.0000000600000000, 0.0000744800000000 ] - [ -0.0000000400000000, 0.0000001500000000, 0.0002270400000000 ] - [ 0.0000000100000000, -0.0000004200000000, 0.0002270200000000 ] - [ 0.0000004500000000, -0.0000001000000000, 0.0002270300000000 ] - [ 0.0000004000000000, -0.0000000600000000, 0.0002270100000000 ] - [ -0.0000001400000000, 0.0000019100000000, -0.0005080600000000 ] - [ -0.0000002100000000, -0.0000017600000000, -0.0005068300000000 ] - [ 0.0000031800000000, 0.0000001100000000, -0.0005074600000000 ] - [ -0.0000033400000000, 0.0000000900000000, -0.0005074200000000 ] - [ 0.0018252100000000, -0.0021988900000000, 0.0023670000000000 ] - [ 0.0018204200000000, 0.0022211000000000, -0.0046521600000000 ] - [ -0.0020049200000000, 0.0000057000000000, -0.0011235000000000 ] - [ -0.0007191400000000, 0.0000047900000000, -0.0011277800000000 ] - [ -0.0000002300000000, 0.0000001300000000, 0.0008275300000000 ] - [ -0.0000001100000000, 0.0000001300000000, 0.0008274900000000 ] - [ -0.0000003700000000, -0.0000000200000000, 0.0008276000000000 ] - [ -0.0000003900000000, 0.0000003000000000, 0.0008274200000000 ] - [ -0.0000002100000000, 0.0000001500000000, 0.0012219500000000 ] - [ 0.0000007800000000, 0.0000001400000000, 0.0012219600000000 ] - [ -0.0000004600000000, -0.0000005700000000, 0.0012222500000000 ] - [ -0.0000004700000000, 0.0000008500000000, 0.0012216300000000 ] - [ -0.0000003900000000, 0.0000001500000000, 0.0006848300000000 ] - [ 0.0000007600000000, 0.0000001400000000, 0.0006848500000000 ] - [ -0.0000004200000000, -0.0000005400000000, 0.0006807100000000 ] - [ -0.0000004300000000, 0.0000008400000000, 0.0006889900000000 ] - [ 0.0000010000000000, -0.0000012600000000, -0.0007936300000000 ] - [ 0.0000009800000000, 0.0000008000000000, -0.0007933000000000 ] - [ -0.0000007700000000, -0.0000002200000000, -0.0007934400000000 ] - [ -0.0000024300000000, -0.0000002300000000, -0.0007934300000000 ] - [ -0.0000002900000000, -0.0000001100000000, -0.0007187300000000 ] - [ -0.0000002900000000, 0.0000003300000000, -0.0007186500000000 ] - [ -0.0000002600000000, 0.0000001300000000, -0.0007186700000000 ] - [ 0.0000000900000000, 0.0000001400000000, -0.0007187000000000 ] - [ -0.0000001500000000, -0.0000001600000000, -0.0010379600000000 ] - [ -0.0000001500000000, -0.0000005100000000, -0.0010381300000000 ] - [ 0.0000001400000000, -0.0000003400000000, -0.0010379800000000 ] - [ 0.0000002400000000, -0.0000003400000000, -0.0010380500000000 ] - [ 0.0006001300000000, -0.0003464700000000, -0.0015875600000000 ] - [ 0.0006058600000000, 0.0003516000000000, -0.0003949000000000 ] - [ -0.0000015600000000, 0.0000001100000000, -0.0009983800000000 ] - [ -0.0000153000000000, 0.0000000200000000, -0.0009986700000000 ] - [ 0.0000001200000000, 0.0000002600000000, -0.0008740100000000 ] - [ 0.0000001300000000, -0.0000003200000000, -0.0008745200000000 ] - [ -0.0000009400000000, -0.0000000100000000, -0.0008742700000000 ] - [ -0.0000003800000000, -0.0000000100000000, -0.0008742900000000 ] - [ 0.0000001600000000, -0.0000002200000000, -0.0009545900000000 ] - [ 0.0000004000000000, 0.0000003000000000, -0.0009523100000000 ] - [ -0.0000001500000000, -0.0000001000000000, -0.0009535200000000 ] - [ 0.0000011900000000, 0.0000000700000000, -0.0009534300000000 ] - [ 0.0000313700000000, 0.0000002200000000, 0.0011915700000000 ] - [ 0.0000270500000000, 0.0000004100000000, 0.0011920600000000 ] - [ -0.0000479800000000, -0.0000428800000000, 0.0013535000000000 ] - [ -0.0000477700000000, 0.0000435900000000, 0.0010298600000000 ] - [ -0.0000002600000000, 0.0000000100000000, -0.0011689400000000 ] - [ -0.0000002300000000, 0.0000004400000000, -0.0011689700000000 ] - [ -0.0000000700000000, 0.0000002900000000, -0.0011686600000000 ] - [ 0.0000001000000000, 0.0000002300000000, -0.0011689500000000 ] - [ 0.0000059800000000, 0.0000359900000000, -0.0007564800000000 ] - [ 0.0000059800000000, -0.0000360300000000, -0.0007822400000000 ] - [ 0.0000683300000000, -0.0000001100000000, -0.0007694600000000 ] - [ -0.0000870400000000, -0.0000000700000000, -0.0007693700000000 ] - [ 0.0000010400000000, -0.0000001000000000, 0.0006410000000000 ] - [ 0.0000001000000000, -0.0000001100000000, 0.0006409800000000 ] - [ 0.0000007400000000, 0.0000002700000000, 0.0006409600000000 ] - [ 0.0000007400000000, -0.0000004700000000, 0.0006409500000000 ] - [ 0.0000002700000000, -0.0000001000000000, 0.0009928000000000 ] - [ 0.0000004000000000, -0.0000001400000000, 0.0009927900000000 ] - [ 0.0000000800000000, -0.0000003100000000, 0.0009927800000000 ] - [ 0.0000000600000000, 0.0000000800000000, 0.0009927900000000 ] - [ 0.0000313100000000, 0.0000000400000000, 0.0010575300000000 ] - [ 0.0000271500000000, -0.0000003600000000, 0.0010575800000000 ] - [ -0.0000478300000000, -0.0000428000000000, 0.0010148100000000 ] - [ -0.0000483000000000, 0.0000440300000000, 0.0011011400000000 ] - [ 0.0000003000000000, 0.0000005400000000, -0.0010361300000000 ] - [ 0.0000003000000000, 0.0000001900000000, -0.0010358000000000 ] - [ -0.0000005100000000, 0.0000003800000000, -0.0010359500000000 ] - [ 0.0000000200000000, 0.0000003600000000, -0.0010359500000000 ] - [ -0.0273201400000000, 0.0001856700000000, 0.0011492600000000 ] - [ 0.0106247800000000, 0.0000053600000000, 0.0008893800000000 ] - [ 0.0019939500000000, -0.0049917200000000, 0.0009994600000000 ] - [ 0.0019838700000000, 0.0049795100000000, 0.0007707800000000 ] - [ 0.0000001300000000, -0.0000001100000000, 0.0008288200000000 ] - [ 0.0000004000000000, -0.0000001200000000, 0.0008289300000000 ] - [ 0.0000007000000000, 0.0000000600000000, 0.0008288900000000 ] - [ 0.0000006700000000, -0.0000002900000000, 0.0008288900000000 ] - [ 0.0000010900000000, -0.0000001400000000, 0.0013063500000000 ] - [ 0.0000000600000000, -0.0000001300000000, 0.0013063200000000 ] - [ 0.0000005700000000, 0.0000001800000000, 0.0013063400000000 ] - [ 0.0000005600000000, -0.0000004000000000, 0.0013063600000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000104100000000, -0.0000060100000000, -0.0001924400000000 ] - [ 0.0000104100000000, -0.0000060100000000, -0.0001924400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001829300000000 ] - [ 0.0000000000000000, 0.0000120200000000, -0.0001924400000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0003131600000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0003131600000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0003131600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003135700000000 ] - [ 0.0000608100000000, 0.0000351100000000, -0.0000916600000000 ] - [ -0.0000608100000000, 0.0000351100000000, -0.0000916600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000681400000000 ] - [ 0.0000000000000000, -0.0000702200000000, -0.0000916600000000 ] - [ 0.0000471400000000, 0.0000272200000000, 0.0000020400000000 ] - [ -0.0000471400000000, 0.0000272200000000, 0.0000020400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003355800000000 ] - [ 0.0000000000000000, -0.0000544400000000, 0.0000020400000000 ] - [ 0.0077987100000000, 0.0045025900000000, 0.0090109500000000 ] - [ -0.0077987100000000, 0.0045025900000000, 0.0090109500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029913500000000 ] - [ 0.0000000000000000, -0.0090051700000000, 0.0090109500000000 ] - [ -0.0000001300000000, 0.0000000800000000, -0.0004666500000000 ] - [ 0.0000001300000000, 0.0000000800000000, -0.0004666500000000 ] - [ 0.0000000000000000, -0.0000001500000000, -0.0004666500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004669700000000 ] - [ 0.0000003500000000, 0.0000002000000000, -0.0001712600000000 ] - [ -0.0000003500000000, 0.0000002000000000, -0.0001712600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001711500000000 ] - [ 0.0000000000000000, -0.0000004100000000, -0.0001712600000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0000516500000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0000516500000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0000516500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000513900000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0001005900000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0001005900000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0001005900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001011600000000 ] - [ 0.0000018600000000, 0.0000010700000000, -0.0006342000000000 ] - [ -0.0000018600000000, 0.0000010700000000, -0.0006342000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006369700000000 ] - [ 0.0000000000000000, -0.0000021400000000, -0.0006342000000000 ] - [ 0.0034845700000000, -0.0020118100000000, 0.0025851800000000 ] - [ -0.0034845700000000, -0.0020118100000000, 0.0025851800000000 ] - [ 0.0000000000000000, 0.0040236300000000, 0.0025851800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021025800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008885600000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0008898900000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0008898900000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0008898900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012817500000000 ] - [ 0.0000000000000000, 0.0000049700000000, 0.0012850900000000 ] - [ -0.0000043000000000, -0.0000024800000000, 0.0012850900000000 ] - [ 0.0000043000000000, -0.0000024800000000, 0.0012850900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007446500000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0007484400000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0007484400000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0007484400000000 ] - [ -0.0000002100000000, 0.0000001200000000, -0.0007343100000000 ] - [ 0.0000002100000000, 0.0000001200000000, -0.0007343100000000 ] - [ 0.0000000000000000, -0.0000002400000000, -0.0007343100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007059600000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0006539600000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0006539600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006541700000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0006539600000000 ] - [ 0.0000000900000000, -0.0000000500000000, -0.0009734900000000 ] - [ -0.0000000900000000, -0.0000000500000000, -0.0009734900000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0009734900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009737600000000 ] - [ -0.0006060700000000, 0.0003499200000000, -0.0003320000000000 ] - [ 0.0006060700000000, 0.0003499200000000, -0.0003320000000000 ] - [ 0.0000000000000000, -0.0006998300000000, -0.0003320000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010945400000000 ] - [ 0.0000002200000000, 0.0000001300000000, -0.0008092200000000 ] - [ -0.0000002200000000, 0.0000001300000000, -0.0008092200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008095400000000 ] - [ 0.0000000000000000, -0.0000002600000000, -0.0008092200000000 ] - [ -0.0000012200000000, 0.0000007000000000, -0.0008893300000000 ] - [ 0.0000012200000000, 0.0000007000000000, -0.0008893300000000 ] - [ 0.0000000000000000, -0.0000014100000000, -0.0008893300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008891300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011667900000000 ] - [ 0.0000000000000000, 0.0000496800000000, 0.0012950100000000 ] - [ -0.0000430200000000, -0.0000248400000000, 0.0012950100000000 ] - [ 0.0000430200000000, -0.0000248400000000, 0.0012950100000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0011038900000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0011038900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011033600000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0011038900000000 ] - [ 0.0000128500000000, -0.0000074200000000, -0.0007234800000000 ] - [ -0.0000128500000000, -0.0000074200000000, -0.0007234800000000 ] - [ 0.0000000000000000, 0.0000148400000000, -0.0007234800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006486100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007042100000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0007035700000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0007035700000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0007035700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010536800000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0010549700000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0010549700000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0010549700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010315700000000 ] - [ 0.0000000000000000, -0.0001896600000000, 0.0011623000000000 ] - [ 0.0001642500000000, 0.0000948300000000, 0.0011623000000000 ] - [ -0.0001642500000000, 0.0000948300000000, 0.0011623000000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0009716800000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0009716800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009720200000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0009716800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0358544300000000 ] - [ 0.0000000000000000, -0.0001353200000000, -0.0008829700000000 ] - [ 0.0001171900000000, 0.0000676600000000, -0.0008829700000000 ] - [ -0.0001171900000000, 0.0000676600000000, -0.0008829700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008900800000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0008909700000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0008909700000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0008909700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013689600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013683400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013683400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013683400000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000101300000000, 0.0000058500000000, 0.0000641000000000 ] - [ -0.0000101300000000, 0.0000058500000000, 0.0000641000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000548500000000 ] - [ 0.0000000000000000, -0.0000117000000000, 0.0000641000000000 ] - [ 0.0000001500000000, -0.0000000900000000, 0.0005656200000000 ] - [ -0.0000001500000000, -0.0000000900000000, 0.0005656200000000 ] - [ 0.0000000000000000, 0.0000001800000000, 0.0005656200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005652200000000 ] - [ -0.0000613300000000, -0.0000354100000000, 0.0001782200000000 ] - [ 0.0000613300000000, -0.0000354100000000, 0.0001782200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001547500000000 ] - [ 0.0000000000000000, 0.0000708200000000, 0.0001782200000000 ] - [ -0.0000458900000000, -0.0000265000000000, -0.0000282000000000 ] - [ 0.0000458900000000, -0.0000265000000000, -0.0000282000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003010100000000 ] - [ 0.0000000000000000, 0.0000529900000000, -0.0000282000000000 ] - [ -0.0080409600000000, -0.0046424500000000, -0.0090490600000000 ] - [ 0.0080409600000000, -0.0046424500000000, -0.0090490600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0029429500000000 ] - [ 0.0000000000000000, 0.0092849000000000, -0.0090490600000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0002137100000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0002137100000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0002137100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002134000000000 ] - [ -0.0000003600000000, -0.0000002100000000, 0.0000799200000000 ] - [ 0.0000003600000000, -0.0000002100000000, 0.0000799200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000798200000000 ] - [ 0.0000000000000000, 0.0000004100000000, 0.0000799200000000 ] - [ 0.0000000400000000, -0.0000000200000000, 0.0002008300000000 ] - [ -0.0000000400000000, -0.0000000200000000, 0.0002008300000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0002008300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002005500000000 ] - [ 0.0000001200000000, -0.0000000700000000, 0.0003521300000000 ] - [ -0.0000001200000000, -0.0000000700000000, 0.0003521300000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0003521300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003515400000000 ] - [ -0.0000019000000000, -0.0000011000000000, -0.0003829300000000 ] - [ 0.0000019000000000, -0.0000011000000000, -0.0003829300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003801200000000 ] - [ 0.0000000000000000, 0.0000021900000000, -0.0003829300000000 ] - [ -0.0035363200000000, 0.0020416900000000, -0.0049047200000000 ] - [ 0.0035363200000000, 0.0020416900000000, -0.0049047200000000 ] - [ 0.0000000000000000, -0.0040833900000000, -0.0049047200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001529600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007646100000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0007632200000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0007632200000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0007632200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011603400000000 ] - [ 0.0000000000000000, -0.0000048500000000, 0.0011570500000000 ] - [ 0.0000042000000000, 0.0000024200000000, 0.0011570500000000 ] - [ -0.0000042000000000, 0.0000024200000000, 0.0011570500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006233600000000 ] - [ 0.0000000000000000, 0.0000003800000000, 0.0006195900000000 ] - [ -0.0000003300000000, -0.0000001900000000, 0.0006195900000000 ] - [ 0.0000003300000000, -0.0000001900000000, 0.0006195900000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0008505800000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0008505800000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0008505800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008783500000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0007810200000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0007810200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007807900000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0007810200000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0011005300000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0011005300000000 ] - [ 0.0000000000000000, -0.0000001000000000, -0.0011005300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011002500000000 ] - [ 0.0005865500000000, -0.0003386500000000, -0.0016398500000000 ] - [ -0.0005865500000000, -0.0003386500000000, -0.0016398500000000 ] - [ 0.0000000000000000, 0.0006773000000000, -0.0016398500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009021400000000 ] - [ -0.0000002300000000, -0.0000001300000000, -0.0009370700000000 ] - [ 0.0000002300000000, -0.0000001300000000, -0.0009370700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009367700000000 ] - [ 0.0000000000000000, 0.0000002700000000, -0.0009370700000000 ] - [ 0.0000009100000000, -0.0000005300000000, -0.0010146800000000 ] - [ -0.0000009100000000, -0.0000005300000000, -0.0010146800000000 ] - [ 0.0000000000000000, 0.0000010500000000, -0.0010146800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010145900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012149600000000 ] - [ 0.0000000000000000, -0.0000497200000000, 0.0010861100000000 ] - [ 0.0000430600000000, 0.0000248600000000, 0.0010861100000000 ] - [ -0.0000430600000000, 0.0000248600000000, 0.0010861100000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0012313000000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0012313000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012311200000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0012313000000000 ] - [ -0.0000128900000000, 0.0000074400000000, -0.0008124100000000 ] - [ 0.0000128900000000, 0.0000074400000000, -0.0008124100000000 ] - [ 0.0000000000000000, -0.0000148900000000, -0.0008124100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008878200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005762000000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0005768400000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0005768400000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0005768400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009297300000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0009284800000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0009284800000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0009284800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010794300000000 ] - [ 0.0000000000000000, 0.0001847200000000, 0.0009525700000000 ] - [ -0.0001599700000000, -0.0000923600000000, 0.0009525700000000 ] - [ 0.0001599700000000, -0.0000923600000000, 0.0009525700000000 ] - [ 0.0000000300000000, 0.0000000200000000, -0.0010975400000000 ] - [ -0.0000000300000000, 0.0000000200000000, -0.0010975400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010971900000000 ] - [ 0.0000000000000000, -0.0000000400000000, -0.0010975400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0380623300000000 ] - [ 0.0000000000000000, 0.0001284600000000, 0.0026426600000000 ] - [ -0.0001112500000000, -0.0000642300000000, 0.0026426600000000 ] - [ 0.0001112500000000, -0.0000642300000000, 0.0026426600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007655400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0007646500000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0007646500000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0007646500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012417900000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0012424500000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0012424500000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0012424500000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0000002400000000, -0.0000643600000000 ] - [ 0.0000000000000000, 0.0000001000000000, -0.0000643300000000 ] - [ 0.0000006000000000, -0.0000000600000000, -0.0000643500000000 ] - [ 0.0000003000000000, -0.0000000600000000, -0.0000643500000000 ] - [ -0.0000043100000000, -0.0000109400000000, 0.0004390000000000 ] - [ -0.0000052400000000, 0.0000107200000000, 0.0004409200000000 ] - [ -0.0000235300000000, 0.0000002200000000, 0.0004403000000000 ] - [ -0.0002376100000000, -0.0000001100000000, 0.0004393600000000 ] - [ 0.0000002600000000, 0.0000004000000000, 0.0000429100000000 ] - [ 0.0000002000000000, -0.0000004000000000, 0.0000432100000000 ] - [ -0.0000008000000000, 0.0000000500000000, 0.0000430900000000 ] - [ -0.0000004600000000, 0.0000000300000000, 0.0000431000000000 ] - [ -0.0000002300000000, -0.0000003100000000, -0.0000147600000000 ] - [ -0.0000002100000000, 0.0000002100000000, -0.0000145600000000 ] - [ 0.0000000700000000, 0.0000000200000000, -0.0000146400000000 ] - [ 0.0000002000000000, 0.0000000100000000, -0.0000146400000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0000275800000000 ] - [ 0.0000000400000000, 0.0000000200000000, 0.0000276600000000 ] - [ -0.0000000300000000, 0.0000000200000000, 0.0000276300000000 ] - [ 0.0000001100000000, 0.0000000200000000, 0.0000276600000000 ] - [ -0.0000120700000000, 0.0000886400000000, -0.0002457000000000 ] - [ -0.0000123300000000, -0.0000882600000000, -0.0004326100000000 ] - [ 0.0001410200000000, 0.0000000700000000, -0.0003392200000000 ] - [ -0.0001107100000000, -0.0000000600000000, -0.0003391800000000 ] - [ -0.0000002600000000, -0.0000015200000000, -0.0000435300000000 ] - [ -0.0000003000000000, 0.0000014100000000, -0.0000465200000000 ] - [ -0.0000028100000000, -0.0000001000000000, -0.0000450200000000 ] - [ 0.0000022500000000, -0.0000001300000000, -0.0000450400000000 ] - [ 0.0057021300000000, -0.0031372100000000, 0.0060819600000000 ] - [ 0.0059627600000000, 0.0033358000000000, -0.0062085100000000 ] - [ 0.0002277300000000, 0.0000131400000000, 0.0000829400000000 ] - [ -0.0009421600000000, 0.0000060800000000, 0.0000798200000000 ] - [ 0.0000007900000000, -0.0000002100000000, 0.0002278800000000 ] - [ 0.0000008700000000, -0.0000000200000000, 0.0002261300000000 ] - [ 0.0000006400000000, -0.0000001300000000, 0.0002270200000000 ] - [ -0.0000015400000000, -0.0000000800000000, 0.0002270100000000 ] - [ -0.0000000800000000, 0.0000000100000000, -0.0005072200000000 ] - [ -0.0000001300000000, 0.0000001200000000, -0.0005077000000000 ] - [ 0.0000004600000000, 0.0000001000000000, -0.0005074700000000 ] - [ 0.0000000000000000, 0.0000000900000000, -0.0005074400000000 ] - [ 0.0000002600000000, 0.0000000800000000, -0.0011292300000000 ] - [ 0.0000002400000000, -0.0000003100000000, -0.0011293000000000 ] - [ 0.0000006000000000, -0.0000001200000000, -0.0011292200000000 ] - [ 0.0000004100000000, -0.0000002100000000, -0.0011290600000000 ] - [ -0.0000004100000000, 0.0000001400000000, 0.0008275800000000 ] - [ 0.0000009600000000, 0.0000001300000000, 0.0008275700000000 ] - [ -0.0000001500000000, -0.0000005200000000, 0.0008318300000000 ] - [ -0.0000001600000000, 0.0000007900000000, 0.0008233300000000 ] - [ -0.0000002100000000, 0.0000001300000000, 0.0012220300000000 ] - [ -0.0000000500000000, 0.0000001300000000, 0.0012220600000000 ] - [ -0.0000004100000000, -0.0000000500000000, 0.0012219300000000 ] - [ -0.0000004100000000, 0.0000003500000000, 0.0012221300000000 ] - [ -0.0000002900000000, 0.0000001400000000, 0.0006849200000000 ] - [ -0.0000001100000000, 0.0000001500000000, 0.0006849400000000 ] - [ -0.0000004100000000, -0.0000000400000000, 0.0006849700000000 ] - [ -0.0000004000000000, 0.0000003300000000, 0.0006849300000000 ] - [ 0.0000007200000000, -0.0000005300000000, -0.0007933600000000 ] - [ 0.0000006900000000, 0.0000000600000000, -0.0007937100000000 ] - [ 0.0000002300000000, -0.0000002300000000, -0.0007935600000000 ] - [ -0.0000003800000000, -0.0000002300000000, -0.0007935300000000 ] - [ 0.0006017700000000, 0.0003477800000000, -0.0013111300000000 ] - [ 0.0006075000000000, -0.0003530300000000, -0.0001134300000000 ] - [ -0.0000158000000000, -0.0000000500000000, -0.0007196900000000 ] - [ -0.0000022700000000, -0.0000001400000000, -0.0007194700000000 ] - [ -0.0000001100000000, 0.0000007000000000, -0.0010380800000000 ] - [ 0.0000001400000000, -0.0000014200000000, -0.0010383300000000 ] - [ 0.0000018300000000, -0.0000005300000000, -0.0010382100000000 ] - [ -0.0000014700000000, -0.0000003300000000, -0.0010381300000000 ] - [ 0.0000002200000000, 0.0000000900000000, -0.0009978600000000 ] - [ 0.0000002300000000, -0.0000004100000000, -0.0009978100000000 ] - [ 0.0000006400000000, -0.0000001700000000, -0.0009978200000000 ] - [ 0.0000002200000000, -0.0000001700000000, -0.0009978300000000 ] - [ 0.0000004100000000, 0.0000010100000000, -0.0008745500000000 ] - [ 0.0000004300000000, -0.0000010800000000, -0.0008742300000000 ] - [ -0.0000030000000000, -0.0000000100000000, -0.0008743500000000 ] - [ -0.0000013900000000, -0.0000000100000000, -0.0008743800000000 ] - [ 0.0000000700000000, 0.0000002300000000, -0.0009535000000000 ] - [ 0.0000000600000000, -0.0000001200000000, -0.0009534800000000 ] - [ 0.0000003900000000, 0.0000000800000000, -0.0009535000000000 ] - [ 0.0000004600000000, 0.0000000700000000, -0.0009535200000000 ] - [ 0.0000005900000000, 0.0000001300000000, 0.0011916800000000 ] - [ -0.0000003700000000, 0.0000001500000000, 0.0011917300000000 ] - [ 0.0000002900000000, 0.0000005400000000, 0.0011917000000000 ] - [ 0.0000003000000000, -0.0000002600000000, 0.0011916800000000 ] - [ 0.0018249300000000, 0.0021992200000000, 0.0023274200000000 ] - [ 0.0018201900000000, -0.0022212000000000, -0.0046923300000000 ] - [ -0.0007196100000000, -0.0000047100000000, -0.0011675700000000 ] - [ -0.0020055900000000, -0.0000055900000000, -0.0011634300000000 ] - [ 0.0000007600000000, -0.0000002000000000, -0.0007696200000000 ] - [ 0.0000007600000000, 0.0000001100000000, -0.0007694000000000 ] - [ 0.0000004700000000, -0.0000000800000000, -0.0007694700000000 ] - [ -0.0000000800000000, -0.0000000300000000, -0.0007694600000000 ] - [ 0.0000317500000000, -0.0000001700000000, 0.0006410700000000 ] - [ 0.0000274600000000, -0.0000003800000000, 0.0006414900000000 ] - [ -0.0000470500000000, -0.0000433800000000, 0.0004795700000000 ] - [ -0.0000472500000000, 0.0000427500000000, 0.0008026800000000 ] - [ 0.0000002300000000, -0.0000001100000000, 0.0009928800000000 ] - [ 0.0000013100000000, -0.0000001600000000, 0.0009928700000000 ] - [ 0.0000000300000000, -0.0000008500000000, 0.0009925900000000 ] - [ 0.0000000000000000, 0.0000006500000000, 0.0009931500000000 ] - [ 0.0000007000000000, 0.0000001600000000, 0.0010576900000000 ] - [ -0.0000004200000000, 0.0000001500000000, 0.0010577400000000 ] - [ 0.0000001300000000, 0.0000004400000000, 0.0010577400000000 ] - [ 0.0000001100000000, -0.0000002000000000, 0.0010577100000000 ] - [ 0.0000055200000000, -0.0000356400000000, -0.0010232000000000 ] - [ 0.0000055200000000, 0.0000363200000000, -0.0010488700000000 ] - [ -0.0000877700000000, 0.0000004100000000, -0.0010360800000000 ] - [ 0.0000678500000000, 0.0000003900000000, -0.0010361600000000 ] - [ -0.0000002900000000, 0.0000001700000000, 0.0008857600000000 ] - [ -0.0000000800000000, 0.0000001400000000, 0.0008857500000000 ] - [ 0.0000002700000000, 0.0000003000000000, 0.0008857300000000 ] - [ 0.0000002000000000, -0.0000000600000000, 0.0008856800000000 ] - [ -0.0273254500000000, -0.0001849900000000, 0.0010932500000000 ] - [ 0.0106251400000000, -0.0000058200000000, 0.0008327400000000 ] - [ 0.0019843200000000, -0.0049792900000000, 0.0007142500000000 ] - [ 0.0019944200000000, 0.0049918000000000, 0.0009426900000000 ] - [ 0.0000318000000000, 0.0000000100000000, 0.0013063700000000 ] - [ 0.0000276700000000, 0.0000003700000000, 0.0013063500000000 ] - [ -0.0000479600000000, -0.0000441400000000, 0.0013501000000000 ] - [ -0.0000475100000000, 0.0000429400000000, 0.0012634800000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000000100000000, 0.0000000000000000, -0.0001908500000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0001908500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001903700000000 ] - [ 0.0000000000000000, 0.0000000100000000, -0.0001908500000000 ] - [ 0.0000471000000000, -0.0000271900000000, 0.0004565100000000 ] - [ -0.0000471000000000, -0.0000271900000000, 0.0004565100000000 ] - [ 0.0000000000000000, 0.0000543800000000, 0.0004565100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001181200000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0000835400000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0000835400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000838300000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0000835400000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0001411600000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0001411600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001407600000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0001411600000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0000988400000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0000988400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000985500000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0000988400000000 ] - [ 0.0000607900000000, -0.0000351000000000, -0.0004744900000000 ] - [ -0.0000607900000000, -0.0000351000000000, -0.0004744900000000 ] - [ 0.0000000000000000, 0.0000701900000000, -0.0004744900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004509800000000 ] - [ 0.0000027600000000, 0.0000015900000000, -0.0001703500000000 ] - [ -0.0000027600000000, 0.0000015900000000, -0.0001703500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001721900000000 ] - [ 0.0000000000000000, -0.0000031900000000, -0.0001703500000000 ] - [ 0.0077995200000000, -0.0045030500000000, 0.0090566900000000 ] - [ -0.0077995200000000, -0.0045030500000000, 0.0090566900000000 ] - [ 0.0000000000000000, 0.0090061100000000, 0.0090566900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0030372100000000 ] - [ -0.0000104200000000, 0.0000060200000000, 0.0000990800000000 ] - [ 0.0000104200000000, 0.0000060200000000, 0.0000990800000000 ] - [ 0.0000000000000000, -0.0000120300000000, 0.0000990800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001085700000000 ] - [ -0.0000001500000000, -0.0000000800000000, -0.0006340600000000 ] - [ 0.0000001500000000, -0.0000000800000000, -0.0006340600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006336900000000 ] - [ 0.0000000000000000, 0.0000001700000000, -0.0006340600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010657900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010657900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010657900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010653500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008883200000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0008919900000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0008919900000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0008919900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012844800000000 ] - [ 0.0000000000000000, -0.0000000700000000, 0.0012859000000000 ] - [ 0.0000000600000000, 0.0000000300000000, 0.0012859000000000 ] - [ -0.0000000600000000, 0.0000000300000000, 0.0012859000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007474600000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0007490400000000 ] - [ -0.0000001100000000, -0.0000000700000000, 0.0007490400000000 ] - [ 0.0000001100000000, -0.0000000700000000, 0.0007490400000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0007298700000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0007298700000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0007298700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007302900000000 ] - [ -0.0006086100000000, -0.0003513800000000, -0.0000519200000000 ] - [ 0.0006086100000000, -0.0003513800000000, -0.0000519200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008171400000000 ] - [ 0.0000000000000000, 0.0007027700000000, -0.0000519200000000 ] - [ -0.0000005100000000, 0.0000002900000000, -0.0009755300000000 ] - [ 0.0000005100000000, 0.0000002900000000, -0.0009755300000000 ] - [ 0.0000000000000000, -0.0000005900000000, -0.0009755300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009731900000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0009343500000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0009343500000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0009343500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009347100000000 ] - [ -0.0000002200000000, -0.0000001300000000, -0.0008163300000000 ] - [ 0.0000002200000000, -0.0000001300000000, -0.0008163300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007878500000000 ] - [ 0.0000000000000000, 0.0000002600000000, -0.0008163300000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0008909800000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0008909800000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0008909800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008904100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012556800000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0012550800000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0012550800000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0012550800000000 ] - [ 0.0034849800000000, 0.0020120500000000, 0.0025446500000000 ] - [ -0.0034849800000000, 0.0020120500000000, 0.0025446500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021439000000000 ] - [ 0.0000000000000000, -0.0040241100000000, 0.0025446500000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0007058100000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0007058100000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0007058100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007061600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006182300000000 ] - [ 0.0000000000000000, -0.0000493000000000, 0.0007462700000000 ] - [ 0.0000426900000000, 0.0000246500000000, 0.0007462700000000 ] - [ -0.0000426900000000, 0.0000246500000000, 0.0007462700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010536800000000 ] - [ 0.0000000000000000, -0.0000049600000000, 0.0010570800000000 ] - [ 0.0000043000000000, 0.0000024800000000, 0.0010570800000000 ] - [ -0.0000043000000000, 0.0000024800000000, 0.0010570800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011217000000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0011210200000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0011210200000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0011210200000000 ] - [ 0.0000127300000000, 0.0000073500000000, -0.0009924700000000 ] - [ -0.0000127300000000, 0.0000073500000000, -0.0009924700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009177400000000 ] - [ 0.0000000000000000, -0.0000147000000000, -0.0009924700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009484800000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0009492500000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0009492500000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0009492500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0359186800000000 ] - [ 0.0000000000000000, 0.0001352500000000, -0.0009376500000000 ] - [ -0.0001171300000000, -0.0000676200000000, -0.0009376500000000 ] - [ 0.0001171300000000, -0.0000676200000000, -0.0009376500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012811900000000 ] - [ 0.0000000000000000, 0.0001899800000000, 0.0014123100000000 ] - [ -0.0001645200000000, -0.0000949900000000, 0.0014123100000000 ] - [ 0.0001645200000000, -0.0000949900000000, 0.0014123100000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000001200000000, 0.0000000700000000, 0.0000616000000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0000616000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000611000000000 ] - [ 0.0000000000000000, -0.0000001300000000, 0.0000616000000000 ] - [ -0.0000458500000000, 0.0000264700000000, 0.0004252900000000 ] - [ 0.0000458500000000, 0.0000264700000000, 0.0004252900000000 ] - [ 0.0000000000000000, -0.0000529400000000, 0.0004252900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007551700000000 ] - [ 0.0000001100000000, 0.0000000600000000, 0.0001691100000000 ] - [ -0.0000001100000000, 0.0000000600000000, 0.0001691100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001694500000000 ] - [ 0.0000000000000000, -0.0000001200000000, 0.0001691100000000 ] - [ 0.0000001400000000, 0.0000000800000000, 0.0001113500000000 ] - [ -0.0000001400000000, 0.0000000800000000, 0.0001113500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001109400000000 ] - [ 0.0000000000000000, -0.0000001600000000, 0.0001113500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001536200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001536200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001534100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001536200000000 ] - [ -0.0000613300000000, 0.0000354100000000, -0.0002048000000000 ] - [ 0.0000613300000000, 0.0000354100000000, -0.0002048000000000 ] - [ 0.0000000000000000, -0.0000708100000000, -0.0002048000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002283600000000 ] - [ -0.0000027600000000, -0.0000015900000000, 0.0000798800000000 ] - [ 0.0000027600000000, -0.0000015900000000, 0.0000798800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000817600000000 ] - [ 0.0000000000000000, 0.0000031900000000, 0.0000798800000000 ] - [ -0.0080418700000000, 0.0046429800000000, -0.0090014200000000 ] - [ 0.0080418700000000, 0.0046429800000000, -0.0090014200000000 ] - [ 0.0000000000000000, -0.0092859600000000, -0.0090014200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0028953200000000 ] - [ 0.0000101000000000, -0.0000058300000000, 0.0003543800000000 ] - [ -0.0000101000000000, -0.0000058300000000, 0.0003543800000000 ] - [ 0.0000000000000000, 0.0000116600000000, 0.0003543800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003451900000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0003817100000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0003817100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003820600000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0003817100000000 ] - [ -0.0000000100000000, 0.0000000000000000, -0.0011920300000000 ] - [ 0.0000000100000000, 0.0000000000000000, -0.0011920300000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0011920300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011918000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007665600000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0007628800000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0007628800000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0007628800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011593000000000 ] - [ 0.0000000000000000, 0.0000000400000000, 0.0011579700000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0011579700000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0011579700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006222700000000 ] - [ 0.0000000000000000, -0.0000001500000000, 0.0006206900000000 ] - [ 0.0000001300000000, 0.0000000700000000, 0.0006206900000000 ] - [ -0.0000001300000000, 0.0000000700000000, 0.0006206900000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0008563900000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0008563900000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0008563900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008560300000000 ] - [ 0.0005890300000000, 0.0003400800000000, -0.0013638200000000 ] - [ -0.0005890300000000, 0.0003400800000000, -0.0013638200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006232700000000 ] - [ 0.0000000000000000, -0.0006801600000000, -0.0013638200000000 ] - [ 0.0000002100000000, -0.0000001200000000, -0.0011002300000000 ] - [ -0.0000002100000000, -0.0000001200000000, -0.0011002300000000 ] - [ 0.0000000000000000, 0.0000002400000000, -0.0011002300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011023700000000 ] - [ -0.0000000600000000, 0.0000000400000000, -0.0010605500000000 ] - [ 0.0000000600000000, 0.0000000400000000, -0.0010605500000000 ] - [ 0.0000000000000000, -0.0000000700000000, -0.0010605500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010602900000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0009318000000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0009318000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009594200000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0009318000000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0010151200000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0010151200000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0010151200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010157600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011274300000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0011281700000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0011281700000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0011281700000000 ] - [ -0.0035367100000000, -0.0020419200000000, -0.0049456900000000 ] - [ 0.0035367100000000, -0.0020419200000000, -0.0049456900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001930400000000 ] - [ 0.0000000000000000, 0.0040838500000000, -0.0049456900000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0008324100000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0008324100000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0008324100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008319900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006646700000000 ] - [ 0.0000000000000000, 0.0000493500000000, 0.0005359200000000 ] - [ -0.0000427400000000, -0.0000246700000000, 0.0005359200000000 ] - [ 0.0000427400000000, -0.0000246700000000, 0.0005359200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009315400000000 ] - [ 0.0000000000000000, 0.0000047800000000, 0.0009283500000000 ] - [ -0.0000041400000000, -0.0000023900000000, 0.0009283500000000 ] - [ 0.0000041400000000, -0.0000023900000000, 0.0009283500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009935200000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0009942900000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0009942900000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0009942900000000 ] - [ -0.0000128000000000, -0.0000073900000000, -0.0010787900000000 ] - [ 0.0000128000000000, -0.0000073900000000, -0.0010787900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011540400000000 ] - [ 0.0000000000000000, 0.0000147800000000, -0.0010787900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008228100000000 ] - [ 0.0000000000000000, 0.0000000300000000, 0.0008219400000000 ] - [ -0.0000000300000000, -0.0000000200000000, 0.0008219400000000 ] - [ 0.0000000300000000, -0.0000000200000000, 0.0008219400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0380161900000000 ] - [ 0.0000000000000000, -0.0001283900000000, 0.0025855700000000 ] - [ 0.0001111900000000, 0.0000642000000000, 0.0025855700000000 ] - [ -0.0001111900000000, 0.0000642000000000, 0.0025855700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013287700000000 ] - [ 0.0000000000000000, -0.0001850400000000, 0.0012016600000000 ] - [ 0.0001602500000000, 0.0000925200000000, 0.0012016600000000 ] - [ -0.0001602500000000, 0.0000925200000000, 0.0012016600000000 ]- atom: 117 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000001300000000, -0.0000002900000000, -0.0000644400000000 ] - [ -0.0000001300000000, 0.0000001400000000, -0.0000642400000000 ] - [ 0.0000002200000000, -0.0000000500000000, -0.0000643400000000 ] - [ 0.0000002500000000, -0.0000000600000000, -0.0000643400000000 ] - [ 0.0056991800000000, -0.0031353700000000, 0.0064440200000000 ] - [ 0.0059597200000000, 0.0033336600000000, -0.0058406300000000 ] - [ 0.0002282000000000, 0.0000130900000000, 0.0004478100000000 ] - [ -0.0009416800000000, 0.0000060900000000, 0.0004446800000000 ] - [ 0.0000000100000000, -0.0000001100000000, 0.0000432800000000 ] - [ -0.0000000500000000, 0.0000001200000000, 0.0000428400000000 ] - [ 0.0000004300000000, 0.0000000500000000, 0.0000431000000000 ] - [ 0.0000001800000000, 0.0000000300000000, 0.0000431000000000 ] - [ 0.0000000700000000, -0.0000001200000000, -0.0000146800000000 ] - [ 0.0000000900000000, 0.0000000400000000, -0.0000146100000000 ] - [ -0.0000000600000000, 0.0000000300000000, -0.0000146200000000 ] - [ 0.0000001900000000, 0.0000000100000000, -0.0000146200000000 ] - [ 0.0000002500000000, 0.0000004100000000, 0.0000274900000000 ] - [ 0.0000002200000000, -0.0000004400000000, 0.0000277800000000 ] - [ -0.0000007400000000, 0.0000000200000000, 0.0000276500000000 ] - [ -0.0000005100000000, 0.0000000200000000, 0.0000276800000000 ] - [ -0.0000000200000000, -0.0000017500000000, -0.0003398500000000 ] - [ -0.0000000300000000, 0.0000018900000000, -0.0003384900000000 ] - [ -0.0000031600000000, -0.0000000100000000, -0.0003391400000000 ] - [ 0.0000032600000000, 0.0000000000000000, -0.0003391600000000 ] - [ -0.0000000200000000, -0.0000003600000000, -0.0000449700000000 ] - [ -0.0000000600000000, 0.0000002400000000, -0.0000450400000000 ] - [ 0.0000003400000000, -0.0000001000000000, -0.0000450100000000 ] - [ 0.0000004800000000, -0.0000001300000000, -0.0000450300000000 ] - [ -0.0000120800000000, 0.0000887900000000, 0.0001680300000000 ] - [ -0.0000123800000000, -0.0000885900000000, -0.0000190500000000 ] - [ 0.0001413900000000, 0.0000000700000000, 0.0000744200000000 ] - [ -0.0001108600000000, -0.0000001300000000, 0.0000744800000000 ] - [ -0.0000042700000000, -0.0000110600000000, 0.0002266000000000 ] - [ -0.0000052000000000, 0.0000107700000000, 0.0002286800000000 ] - [ -0.0000236600000000, 0.0000001800000000, 0.0002280000000000 ] - [ -0.0002359700000000, -0.0000001100000000, 0.0002270300000000 ] - [ 0.0000005900000000, 0.0000013000000000, -0.0005089000000000 ] - [ 0.0000005200000000, -0.0000011200000000, -0.0005059800000000 ] - [ 0.0000001800000000, 0.0000000900000000, -0.0005074500000000 ] - [ -0.0000015200000000, 0.0000000800000000, -0.0005074200000000 ] - [ 0.0000007800000000, -0.0000002900000000, -0.0011293100000000 ] - [ 0.0000007500000000, 0.0000000700000000, -0.0011290700000000 ] - [ 0.0000004700000000, -0.0000001200000000, -0.0011291500000000 ] - [ -0.0000000600000000, -0.0000001300000000, -0.0011292100000000 ] - [ -0.0000001100000000, 0.0000001300000000, 0.0008275500000000 ] - [ -0.0000000100000000, 0.0000001300000000, 0.0008275400000000 ] - [ -0.0000003300000000, -0.0000000600000000, 0.0008276000000000 ] - [ -0.0000003500000000, 0.0000003300000000, 0.0008274900000000 ] - [ 0.0000007200000000, 0.0000001300000000, 0.0012219900000000 ] - [ -0.0000003400000000, 0.0000001300000000, 0.0012220300000000 ] - [ 0.0000001800000000, 0.0000004600000000, 0.0012219900000000 ] - [ 0.0000001700000000, -0.0000001500000000, 0.0012219900000000 ] - [ 0.0000019800000000, 0.0000001500000000, 0.0006848900000000 ] - [ -0.0000011600000000, 0.0000001500000000, 0.0006849000000000 ] - [ -0.0000003300000000, 0.0000006100000000, 0.0006849800000000 ] - [ -0.0000003300000000, -0.0000003200000000, 0.0006848200000000 ] - [ 0.0000002700000000, -0.0000000200000000, -0.0007935300000000 ] - [ 0.0000002400000000, -0.0000004600000000, -0.0007934200000000 ] - [ 0.0000006600000000, -0.0000002200000000, -0.0007934900000000 ] - [ 0.0000002700000000, -0.0000002300000000, -0.0007934500000000 ] - [ 0.0018241400000000, 0.0021980700000000, 0.0027765100000000 ] - [ 0.0018193800000000, -0.0022202500000000, -0.0042407700000000 ] - [ -0.0007195700000000, -0.0000048000000000, -0.0007172900000000 ] - [ -0.0020045500000000, -0.0000056800000000, -0.0007131200000000 ] - [ 0.0000006900000000, -0.0000006100000000, -0.0010378400000000 ] - [ 0.0000006900000000, -0.0000000600000000, -0.0010383200000000 ] - [ 0.0000002000000000, -0.0000003400000000, -0.0010380100000000 ] - [ -0.0000004100000000, -0.0000003400000000, -0.0010380700000000 ] - [ 0.0000002500000000, 0.0000000600000000, -0.0009977700000000 ] - [ 0.0000002700000000, -0.0000003800000000, -0.0009977600000000 ] - [ 0.0000006200000000, -0.0000001700000000, -0.0009977500000000 ] - [ 0.0000004100000000, -0.0000002400000000, -0.0009975200000000 ] - [ 0.0005985100000000, 0.0003447000000000, -0.0014601200000000 ] - [ 0.0006043500000000, -0.0003502500000000, -0.0002753100000000 ] - [ -0.0000157700000000, -0.0000002100000000, -0.0008752200000000 ] - [ -0.0000003900000000, -0.0000002700000000, -0.0008749600000000 ] - [ 0.0000020300000000, -0.0000010600000000, -0.0009524100000000 ] - [ 0.0000020200000000, 0.0000011600000000, -0.0009544300000000 ] - [ 0.0000001300000000, 0.0000000800000000, -0.0009534300000000 ] - [ -0.0000009600000000, 0.0000000700000000, -0.0009534700000000 ] - [ -0.0000002800000000, 0.0000001300000000, 0.0011916400000000 ] - [ -0.0000000100000000, 0.0000001400000000, 0.0011917000000000 ] - [ -0.0000003500000000, -0.0000000400000000, 0.0011915900000000 ] - [ -0.0000003500000000, 0.0000003100000000, 0.0011917100000000 ] - [ 0.0000054900000000, -0.0000359000000000, -0.0011560300000000 ] - [ 0.0000055200000000, 0.0000362900000000, -0.0011818300000000 ] - [ -0.0000877300000000, 0.0000002600000000, -0.0011689200000000 ] - [ 0.0000680100000000, 0.0000002700000000, -0.0011690600000000 ] - [ 0.0000000500000000, 0.0000001200000000, -0.0007695600000000 ] - [ 0.0000000600000000, -0.0000002100000000, -0.0007693000000000 ] - [ 0.0000003200000000, -0.0000000800000000, -0.0007693900000000 ] - [ 0.0000004600000000, -0.0000000300000000, -0.0007693900000000 ] - [ 0.0000000900000000, -0.0000001000000000, 0.0006410500000000 ] - [ 0.0000013000000000, -0.0000001100000000, 0.0006410400000000 ] - [ 0.0000000700000000, -0.0000008100000000, 0.0006451700000000 ] - [ 0.0000000700000000, 0.0000006000000000, 0.0006368400000000 ] - [ 0.0000308000000000, 0.0000000500000000, 0.0009927600000000 ] - [ 0.0000264100000000, 0.0000003500000000, 0.0009927400000000 ] - [ -0.0000491300000000, -0.0000440900000000, 0.0010355600000000 ] - [ -0.0000487100000000, 0.0000429100000000, 0.0009507500000000 ] - [ -0.0000002600000000, 0.0000001600000000, 0.0010576600000000 ] - [ -0.0000000100000000, 0.0000001500000000, 0.0010577100000000 ] - [ 0.0000002900000000, 0.0000003000000000, 0.0010576600000000 ] - [ 0.0000002900000000, -0.0000000600000000, 0.0010577100000000 ] - [ -0.0000003300000000, 0.0000006600000000, -0.0010372700000000 ] - [ -0.0000000800000000, 0.0000001200000000, -0.0010349000000000 ] - [ 0.0000007100000000, 0.0000003800000000, -0.0010360000000000 ] - [ -0.0000006500000000, 0.0000005500000000, -0.0010361300000000 ] - [ 0.0000006500000000, 0.0000001700000000, 0.0008857200000000 ] - [ -0.0000003200000000, 0.0000001400000000, 0.0008857100000000 ] - [ 0.0000003800000000, 0.0000005000000000, 0.0008856700000000 ] - [ 0.0000003100000000, -0.0000002700000000, 0.0008856600000000 ] - [ 0.0000320200000000, -0.0000001700000000, 0.0008288300000000 ] - [ 0.0000276600000000, -0.0000003900000000, 0.0008293700000000 ] - [ -0.0000474900000000, -0.0000437800000000, 0.0006666200000000 ] - [ -0.0000477300000000, 0.0000431100000000, 0.0009913700000000 ] - [ -0.0273194100000000, -0.0001853900000000, 0.0015689400000000 ] - [ 0.0106244300000000, -0.0000058400000000, 0.0013101100000000 ] - [ 0.0019842800000000, -0.0049789000000000, 0.0011916500000000 ] - [ 0.0019944000000000, 0.0049914300000000, 0.0014201500000000 ]- atom: 117 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000001000000000, -0.0000000600000000, -0.0001908600000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0001908600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001904500000000 ] - [ 0.0000000000000000, 0.0000001200000000, -0.0001908600000000 ] - [ 0.0077964000000000, -0.0045012500000000, 0.0094221600000000 ] - [ -0.0077964000000000, -0.0045012500000000, 0.0094221600000000 ] - [ 0.0000000000000000, 0.0090025000000000, 0.0094221600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0034026700000000 ] - [ 0.0000002300000000, 0.0000001300000000, -0.0000832300000000 ] - [ -0.0000002300000000, 0.0000001300000000, -0.0000832300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000833400000000 ] - [ 0.0000000000000000, -0.0000002700000000, -0.0000832300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001411000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001411000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001408700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001411000000000 ] - [ -0.0000001900000000, -0.0000001100000000, -0.0000989100000000 ] - [ 0.0000001900000000, -0.0000001100000000, -0.0000989100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000991800000000 ] - [ 0.0000000000000000, 0.0000002200000000, -0.0000989100000000 ] - [ 0.0000018300000000, -0.0000010600000000, -0.0004650500000000 ] - [ -0.0000018300000000, -0.0000010600000000, -0.0004650500000000 ] - [ 0.0000000000000000, 0.0000021200000000, -0.0004650500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004679000000000 ] - [ -0.0000000700000000, -0.0000000400000000, -0.0001709400000000 ] - [ 0.0000000700000000, -0.0000000400000000, -0.0001709400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001703600000000 ] - [ 0.0000000000000000, 0.0000000800000000, -0.0001709400000000 ] - [ 0.0000609700000000, -0.0000352000000000, -0.0000605100000000 ] - [ -0.0000609700000000, -0.0000352000000000, -0.0000605100000000 ] - [ 0.0000000000000000, 0.0000704000000000, -0.0000605100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000370000000000 ] - [ 0.0000469400000000, -0.0000271000000000, 0.0002433600000000 ] - [ -0.0000469400000000, -0.0000271000000000, 0.0002433600000000 ] - [ 0.0000000000000000, 0.0000542000000000, 0.0002433600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000915500000000 ] - [ 0.0000048300000000, 0.0000027900000000, -0.0006338200000000 ] - [ -0.0000048300000000, 0.0000027900000000, -0.0006338200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006339400000000 ] - [ 0.0000000000000000, -0.0000055700000000, -0.0006338200000000 ] - [ -0.0000000400000000, 0.0000000300000000, -0.0010649300000000 ] - [ 0.0000000400000000, 0.0000000300000000, -0.0010649300000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0010649300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010652400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008895300000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0008908600000000 ] - [ -0.0000000100000000, -0.0000000100000000, 0.0008908600000000 ] - [ 0.0000000100000000, -0.0000000100000000, 0.0008908600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012851800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012846200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012846200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012846200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007530000000000 ] - [ 0.0000000000000000, 0.0000002200000000, 0.0007461800000000 ] - [ -0.0000001900000000, -0.0000001100000000, 0.0007461800000000 ] - [ 0.0000001900000000, -0.0000001100000000, 0.0007461800000000 ] - [ 0.0000000400000000, -0.0000000200000000, -0.0007293600000000 ] - [ -0.0000000400000000, -0.0000000200000000, -0.0007293600000000 ] - [ 0.0000000000000000, 0.0000000400000000, -0.0007293600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007295400000000 ] - [ 0.0034845500000000, 0.0020118100000000, 0.0029949300000000 ] - [ -0.0034845500000000, 0.0020118100000000, 0.0029949300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016927600000000 ] - [ 0.0000000000000000, -0.0040236200000000, 0.0029949300000000 ] - [ 0.0000002100000000, -0.0000001200000000, -0.0009738500000000 ] - [ -0.0000002100000000, -0.0000001200000000, -0.0009738500000000 ] - [ 0.0000000000000000, 0.0000002500000000, -0.0009738500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009741700000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0009336400000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0009336400000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0009336400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009331200000000 ] - [ -0.0006017400000000, -0.0003474200000000, -0.0002153800000000 ] - [ 0.0006017400000000, -0.0003474200000000, -0.0002153800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009714000000000 ] - [ 0.0000000000000000, 0.0006948300000000, -0.0002153800000000 ] - [ 0.0000028300000000, -0.0000016300000000, -0.0008879300000000 ] - [ -0.0000028300000000, -0.0000016300000000, -0.0008879300000000 ] - [ 0.0000000000000000, 0.0000032700000000, -0.0008879300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008969100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012532900000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0012549600000000 ] - [ 0.0000000800000000, 0.0000000500000000, 0.0012549600000000 ] - [ -0.0000000800000000, 0.0000000500000000, 0.0012549600000000 ] - [ 0.0000128900000000, 0.0000074400000000, -0.0011241800000000 ] - [ -0.0000128900000000, 0.0000074400000000, -0.0011241800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010490400000000 ] - [ 0.0000000000000000, -0.0000148800000000, -0.0011241800000000 ] - [ -0.0000000500000000, 0.0000000300000000, -0.0007055400000000 ] - [ 0.0000000500000000, 0.0000000300000000, -0.0007055400000000 ] - [ 0.0000000000000000, -0.0000000600000000, -0.0007055400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007057300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007012300000000 ] - [ 0.0000000000000000, 0.0000003600000000, 0.0007049700000000 ] - [ -0.0000003200000000, -0.0000001800000000, 0.0007049700000000 ] - [ 0.0000003200000000, -0.0000001800000000, 0.0007049700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009678100000000 ] - [ 0.0000000000000000, 0.0001925100000000, 0.0010999300000000 ] - [ -0.0001667100000000, -0.0000962500000000, 0.0010999300000000 ] - [ 0.0001667100000000, -0.0000962500000000, 0.0010999300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011196600000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0011206600000000 ] - [ 0.0000000100000000, 0.0000000100000000, 0.0011206600000000 ] - [ -0.0000000100000000, 0.0000000100000000, 0.0011206600000000 ] - [ -0.0000012300000000, -0.0000007100000000, -0.0009727900000000 ] - [ 0.0000012300000000, -0.0000007100000000, -0.0009727900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009726000000000 ] - [ 0.0000000000000000, 0.0000014200000000, -0.0009727900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009490100000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0009484000000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0009484000000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0009484000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008045700000000 ] - [ 0.0000000000000000, -0.0000499600000000, 0.0009334400000000 ] - [ 0.0000432700000000, 0.0000249800000000, 0.0009334400000000 ] - [ -0.0000432700000000, 0.0000249800000000, 0.0009334400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0354152600000000 ] - [ 0.0000000000000000, 0.0001352700000000, -0.0004609700000000 ] - [ -0.0001171500000000, -0.0000676400000000, -0.0004609700000000 ] - [ 0.0001171500000000, -0.0000676400000000, -0.0004609700000000 ]- atom: 117 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000001900000000, 0.0000001100000000, 0.0000616700000000 ] - [ -0.0000001900000000, 0.0000001100000000, 0.0000616700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000612600000000 ] - [ 0.0000000000000000, -0.0000002200000000, 0.0000616700000000 ] - [ -0.0080385500000000, 0.0046410600000000, -0.0086368100000000 ] - [ 0.0080385500000000, 0.0046410600000000, -0.0086368100000000 ] - [ 0.0000000000000000, -0.0092821200000000, -0.0086368100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025309600000000 ] - [ -0.0000003000000000, -0.0000001700000000, 0.0001689200000000 ] - [ 0.0000003000000000, -0.0000001700000000, 0.0001689200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001690800000000 ] - [ 0.0000000000000000, 0.0000003400000000, 0.0001689200000000 ] - [ 0.0000000100000000, 0.0000000000000000, 0.0001113600000000 ] - [ -0.0000000100000000, 0.0000000000000000, 0.0001113600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001111200000000 ] - [ 0.0000000000000000, -0.0000000100000000, 0.0001113600000000 ] - [ 0.0000001500000000, 0.0000000900000000, 0.0001537500000000 ] - [ -0.0000001500000000, 0.0000000900000000, 0.0001537500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001540800000000 ] - [ 0.0000000000000000, -0.0000001700000000, 0.0001537500000000 ] - [ -0.0000019000000000, 0.0000011000000000, -0.0002141400000000 ] - [ 0.0000019000000000, 0.0000011000000000, -0.0002141400000000 ] - [ 0.0000000000000000, -0.0000021900000000, -0.0002141400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002113400000000 ] - [ 0.0000000900000000, 0.0000000500000000, 0.0000804700000000 ] - [ -0.0000000900000000, 0.0000000500000000, 0.0000804700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000799200000000 ] - [ 0.0000000000000000, -0.0000001000000000, 0.0000804700000000 ] - [ -0.0000615000000000, 0.0000355100000000, 0.0002089700000000 ] - [ 0.0000615000000000, 0.0000355100000000, 0.0002089700000000 ] - [ 0.0000000000000000, -0.0000710200000000, 0.0002089700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001855600000000 ] - [ -0.0000457300000000, 0.0000264000000000, 0.0002137800000000 ] - [ 0.0000457300000000, 0.0000264000000000, 0.0002137800000000 ] - [ 0.0000000000000000, -0.0000528100000000, 0.0002137800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005403500000000 ] - [ -0.0000047000000000, -0.0000027100000000, -0.0003818800000000 ] - [ 0.0000047000000000, -0.0000027100000000, -0.0003818800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003817700000000 ] - [ 0.0000000000000000, 0.0000054300000000, -0.0003818800000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0011922600000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0011922600000000 ] - [ 0.0000000000000000, 0.0000000500000000, -0.0011922600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011919900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007650200000000 ] - [ 0.0000000000000000, -0.0000000300000000, 0.0007637400000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0007637400000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0007637400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011580200000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0011586900000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0011586900000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0011586900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006163000000000 ] - [ 0.0000000000000000, -0.0000002400000000, 0.0006230000000000 ] - [ 0.0000002000000000, 0.0000001200000000, 0.0006230000000000 ] - [ -0.0000002000000000, 0.0000001200000000, 0.0006230000000000 ] - [ -0.0000000200000000, 0.0000000100000000, -0.0008562200000000 ] - [ 0.0000000200000000, 0.0000000100000000, -0.0008562200000000 ] - [ 0.0000000000000000, -0.0000000300000000, -0.0008562200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008560500000000 ] - [ -0.0035363000000000, -0.0020416800000000, -0.0044947100000000 ] - [ 0.0035363000000000, -0.0020416800000000, -0.0044947100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002570700000000 ] - [ 0.0000000000000000, 0.0040833600000000, -0.0044947100000000 ] - [ -0.0000002000000000, 0.0000001200000000, -0.0011010500000000 ] - [ 0.0000002000000000, 0.0000001200000000, -0.0011010500000000 ] - [ 0.0000000000000000, -0.0000002300000000, -0.0011010500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011007800000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0010606200000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0010606200000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0010606200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010605000000000 ] - [ 0.0005823200000000, 0.0003362000000000, -0.0015111500000000 ] - [ -0.0005823200000000, 0.0003362000000000, -0.0015111500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007796700000000 ] - [ 0.0000000000000000, -0.0006724100000000, -0.0015111500000000 ] - [ -0.0000027600000000, 0.0000015900000000, -0.0010175600000000 ] - [ 0.0000027600000000, 0.0000015900000000, -0.0010175600000000 ] - [ 0.0000000000000000, -0.0000031800000000, -0.0010175600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010089200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011294100000000 ] - [ 0.0000000000000000, 0.0000000900000000, 0.0011278400000000 ] - [ -0.0000000800000000, -0.0000000500000000, 0.0011278400000000 ] - [ 0.0000000800000000, -0.0000000500000000, 0.0011278400000000 ] - [ -0.0000129400000000, -0.0000074700000000, -0.0012124500000000 ] - [ 0.0000129400000000, -0.0000074700000000, -0.0012124500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012880500000000 ] - [ 0.0000000000000000, 0.0000149400000000, -0.0012124500000000 ] - [ 0.0000000600000000, -0.0000000300000000, -0.0008321200000000 ] - [ -0.0000000600000000, -0.0000000300000000, -0.0008321200000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0008321200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008319200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005803300000000 ] - [ 0.0000000000000000, -0.0000003600000000, 0.0005764800000000 ] - [ 0.0000003100000000, 0.0000001800000000, 0.0005764800000000 ] - [ -0.0000003100000000, 0.0000001800000000, 0.0005764800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010147600000000 ] - [ 0.0000000000000000, -0.0001875800000000, 0.0008865600000000 ] - [ 0.0001624500000000, 0.0000937900000000, 0.0008865600000000 ] - [ -0.0001624500000000, 0.0000937900000000, 0.0008865600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009950400000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0009941600000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0009941600000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0009941600000000 ] - [ 0.0000009100000000, 0.0000005300000000, -0.0010981300000000 ] - [ -0.0000009100000000, 0.0000005300000000, -0.0010981300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010980600000000 ] - [ 0.0000000000000000, -0.0000010500000000, -0.0010981300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008218200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008223500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008223500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008223500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008532800000000 ] - [ 0.0000000000000000, 0.0000500100000000, 0.0007238500000000 ] - [ -0.0000433100000000, -0.0000250000000000, 0.0007238500000000 ] - [ 0.0000433100000000, -0.0000250000000000, 0.0007238500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0384582600000000 ] - [ 0.0000000000000000, -0.0001284000000000, 0.0030632900000000 ] - [ 0.0001112000000000, 0.0000642000000000, 0.0030632900000000 ] - [ -0.0001112000000000, 0.0000642000000000, 0.0030632900000000 ]