# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8d727199-b0e3-44fd-b60b-1a8128e64ead/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 H2O / P6_3cm (185) / materials id 703459](https://mdr.nims.go.jp/datasets/40a9a5f0-849e-4666-9bd5-299f2c7f22f7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3cm" number: 185 Hall_symbol: "P 6c -2"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.346717210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.673358600000000, 6.362443730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.933676080000000 ] # c points: - symbol: H # 1 coordinates: [ 0.665429980000000, 0.000000000000000, 0.701480230000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.665429980000000, 0.701480230000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.334570020000000, 0.334570020000000, 0.701480230000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.334570020000000, 0.000000000000000, 0.201480230000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.334570020000000, 0.201480230000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.665429980000000, 0.665429980000000, 0.201480230000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.534832930000000, 0.000000000000000, 0.507598830000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.534832930000000, 0.507598830000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.465167070000000, 0.465167070000000, 0.507598830000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.465167070000000, 0.000000000000000, 0.007598830000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.465167070000000, 0.007598830000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.534832930000000, 0.534832930000000, 0.007598830000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.332303470000000, 0.130022300000000, 0.479234590000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.869977700000000, 0.202281180000000, 0.479234590000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.797718820000000, 0.667696530000000, 0.479234590000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.202281180000000, 0.869977700000000, 0.479234590000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.667696530000000, 0.797718820000000, 0.479234590000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.130022300000000, 0.332303470000000, 0.479234590000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.667696530000000, 0.869977700000000, 0.979234590000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.130022300000000, 0.797718820000000, 0.979234590000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.202281180000000, 0.332303470000000, 0.979234590000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.797718820000000, 0.130022300000000, 0.979234590000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.332303470000000, 0.202281180000000, 0.979234590000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.869977700000000, 0.667696530000000, 0.979234590000000 ] mass: 1.007940 - symbol: O # 25 coordinates: [ 0.667467770000000, 0.000000000000000, 0.553764010000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.667467770000000, 0.553764010000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.332532230000000, 0.332532230000000, 0.553764010000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.332532230000000, 0.000000000000000, 0.053764010000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.332532230000000, 0.053764010000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.667467770000000, 0.667467770000000, 0.053764010000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.334420070000000, 0.000000000000000, 0.428687770000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.334420070000000, 0.428687770000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.665579930000000, 0.665579930000000, 0.428687770000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.665579930000000, 0.000000000000000, 0.928687770000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.665579930000000, 0.928687770000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.334420070000000, 0.334420070000000, 0.928687770000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.136115216009519, 0.078586156599207, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.157172313412350, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.144223639590617 ] # c*unit_cell: lattice: - [ 7.346717210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.673358600000000, 6.362443730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.933676080000000 ] # c points: - symbol: H # 1 coordinates: [ 0.665429980000000, 0.000000000000000, 0.701480230000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.000000000000000, 0.665429980000000, 0.701480230000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.334570020000000, 0.334570020000000, 0.701480230000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.334570020000000, 0.000000000000000, 0.201480230000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.000000000000000, 0.334570020000000, 0.201480230000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.665429980000000, 0.665429980000000, 0.201480230000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.534832930000000, 0.000000000000000, 0.507598830000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.000000000000000, 0.534832930000000, 0.507598830000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.465167070000000, 0.465167070000000, 0.507598830000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.465167070000000, 0.000000000000000, 0.007598830000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.000000000000000, 0.465167070000000, 0.007598830000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.534832930000000, 0.534832930000000, 0.007598830000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.332303470000000, 0.130022300000000, 0.479234590000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.869977700000000, 0.202281180000000, 0.479234590000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.797718820000000, 0.667696530000000, 0.479234590000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.202281180000000, 0.869977700000000, 0.479234590000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.667696530000000, 0.797718820000000, 0.479234590000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.130022300000000, 0.332303470000000, 0.479234590000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.667696530000000, 0.869977700000000, 0.979234590000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.130022300000000, 0.797718820000000, 0.979234590000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.202281180000000, 0.332303470000000, 0.979234590000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.797718820000000, 0.130022300000000, 0.979234590000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.332303470000000, 0.202281180000000, 0.979234590000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.869977700000000, 0.667696530000000, 0.979234590000000 ] mass: 1.007940 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.667467770000000, 0.000000000000000, 0.553764010000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.667467770000000, 0.553764010000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.332532230000000, 0.332532230000000, 0.553764010000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.332532230000000, 0.000000000000000, 0.053764010000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.000000000000000, 0.332532230000000, 0.053764010000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.667467770000000, 0.667467770000000, 0.053764010000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.334420070000000, 0.000000000000000, 0.428687770000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.334420070000000, 0.428687770000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.665579930000000, 0.665579930000000, 0.428687770000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.665579930000000, 0.000000000000000, 0.928687770000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.665579930000000, 0.928687770000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.334420070000000, 0.334420070000000, 0.928687770000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 7.346717210000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.673358600000000, 6.362443730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.867352159999999 ] # c points: - symbol: H # 1 coordinates: [ 0.665429980000000, 0.000000000000000, 0.350740115000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.665429980000000, 0.000000000000000, 0.850740115000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.000000000000000, 0.665429980000000, 0.350740115000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.000000000000000, 0.665429980000000, 0.850740115000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 5 coordinates: [ 0.334570020000000, 0.334570020000000, 0.350740115000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.334570020000000, 0.334570020000000, 0.850740115000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.334570020000000, 0.000000000000000, 0.100740115000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.334570020000000, 0.000000000000000, 0.600740115000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.000000000000000, 0.334570020000000, 0.100740115000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.000000000000000, 0.334570020000000, 0.600740115000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.665429980000000, 0.665429980000000, 0.100740115000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.665429980000000, 0.665429980000000, 0.600740115000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 13 coordinates: [ 0.534832930000000, 0.000000000000000, 0.253799415000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.534832930000000, 0.000000000000000, 0.753799415000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 15 coordinates: [ 0.000000000000000, 0.534832930000000, 0.253799415000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.000000000000000, 0.534832930000000, 0.753799415000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 17 coordinates: [ 0.465167070000000, 0.465167070000000, 0.253799415000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.465167070000000, 0.465167070000000, 0.753799415000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.465167070000000, 0.000000000000000, 0.003799415000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.465167070000000, 0.000000000000000, 0.503799415000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.000000000000000, 0.465167070000000, 0.003799415000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.465167070000000, 0.503799415000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.534832930000000, 0.534832930000000, 0.003799415000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.534832930000000, 0.534832930000000, 0.503799415000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.332303470000000, 0.130022300000000, 0.239617295000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.332303470000000, 0.130022300000000, 0.739617295000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.869977700000000, 0.202281180000000, 0.239617295000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.869977700000000, 0.202281180000000, 0.739617295000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.797718820000000, 0.667696530000000, 0.239617295000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.797718820000000, 0.667696530000000, 0.739617295000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.202281180000000, 0.869977700000000, 0.239617295000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.202281180000000, 0.869977700000000, 0.739617295000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.667696530000000, 0.797718820000000, 0.239617295000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.667696530000000, 0.797718820000000, 0.739617295000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.130022300000000, 0.332303470000000, 0.239617295000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.130022300000000, 0.332303470000000, 0.739617295000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 37 coordinates: [ 0.667696530000000, 0.869977700000000, 0.489617295000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.667696530000000, 0.869977700000000, 0.989617295000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.130022300000000, 0.797718820000000, 0.489617295000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 40 coordinates: [ 0.130022300000000, 0.797718820000000, 0.989617295000000 ] mass: 1.007940 reduced_to: 39 - symbol: H # 41 coordinates: [ 0.202281180000000, 0.332303470000000, 0.489617295000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.202281180000000, 0.332303470000000, 0.989617295000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.797718820000000, 0.130022300000000, 0.489617295000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 44 coordinates: [ 0.797718820000000, 0.130022300000000, 0.989617295000000 ] mass: 1.007940 reduced_to: 43 - symbol: H # 45 coordinates: [ 0.332303470000000, 0.202281180000000, 0.489617295000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.332303470000000, 0.202281180000000, 0.989617295000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.869977700000000, 0.667696530000000, 0.489617295000000 ] mass: 1.007940 reduced_to: 47 - symbol: H # 48 coordinates: [ 0.869977700000000, 0.667696530000000, 0.989617295000000 ] mass: 1.007940 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.667467770000000, 0.000000000000000, 0.276882005000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.667467770000000, 0.000000000000000, 0.776882005000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.667467770000000, 0.276882005000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.000000000000000, 0.667467770000000, 0.776882005000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.332532230000000, 0.332532230000000, 0.276882005000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.332532230000000, 0.332532230000000, 0.776882005000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.332532230000000, 0.000000000000000, 0.026882005000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.332532230000000, 0.000000000000000, 0.526882005000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.000000000000000, 0.332532230000000, 0.026882005000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.000000000000000, 0.332532230000000, 0.526882005000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.667467770000000, 0.667467770000000, 0.026882005000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.667467770000000, 0.667467770000000, 0.526882005000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.334420070000000, 0.000000000000000, 0.214343885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.334420070000000, 0.000000000000000, 0.714343885000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.334420070000000, 0.214343885000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.334420070000000, 0.714343885000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.665579930000000, 0.665579930000000, 0.214343885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.665579930000000, 0.665579930000000, 0.714343885000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.665579930000000, 0.000000000000000, 0.464343885000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.665579930000000, 0.000000000000000, 0.964343885000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.665579930000000, 0.464343885000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.665579930000000, 0.964343885000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.334420070000000, 0.334420070000000, 0.464343885000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.334420070000000, 0.334420070000000, 0.964343885000000 ] mass: 15.999400 reduced_to: 71displacements:- atom: 1 displacement: [ -0.0049999999997761, 0.0086602540379737, 0.0000000000000000 ] forces: - [ 0.0302800700000000, -0.0364808000000000, -0.0013939500000000 ] - [ -0.0000020900000000, -0.0000042400000000, -0.0005506400000000 ] - [ -0.0001143900000000, 0.0003342900000000, -0.0002478300000000 ] - [ -0.0000010900000000, -0.0000019200000000, -0.0005223500000000 ] - [ -0.0002326000000000, 0.0002797500000000, -0.0002907200000000 ] - [ 0.0000015700000000, 0.0000015700000000, -0.0005221800000000 ] - [ 0.0000647800000000, 0.0000467400000000, -0.0005456900000000 ] - [ 0.0000630100000000, 0.0000470700000000, -0.0003783600000000 ] - [ -0.0000767300000000, -0.0000245900000000, -0.0006975200000000 ] - [ -0.0000771100000000, -0.0000859200000000, -0.0003814200000000 ] - [ 0.0001107300000000, -0.0001404000000000, -0.0002032300000000 ] - [ 0.0000570800000000, -0.0001715700000000, -0.0007586600000000 ] - [ 0.0024341900000000, 0.0007222100000000, -0.0159493300000000 ] - [ 0.0000712200000000, 0.0000005800000000, -0.0001019000000000 ] - [ 0.0000891700000000, 0.0005420200000000, -0.0001631700000000 ] - [ -0.0000295100000000, 0.0000524700000000, -0.0000900900000000 ] - [ -0.0002888200000000, 0.0002968400000000, 0.0001386700000000 ] - [ -0.0000019800000000, 0.0000004900000000, -0.0001120500000000 ] - [ -0.0000565000000000, 0.0000217000000000, -0.0000850100000000 ] - [ 0.0009544700000000, -0.0002899600000000, 0.0009275500000000 ] - [ 0.0000056900000000, -0.0000242800000000, -0.0000974800000000 ] - [ 0.0002050000000000, 0.0002488100000000, 0.0001575000000000 ] - [ 0.0000306300000000, 0.0000525500000000, -0.0000990800000000 ] - [ -0.0000914200000000, 0.0005702200000000, -0.0002557100000000 ] - [ -0.0005095100000000, -0.0000964200000000, -0.0002411300000000 ] - [ -0.0000409600000000, -0.0001238400000000, 0.0000222100000000 ] - [ -0.0008870300000000, -0.0013990200000000, -0.0032721900000000 ] - [ 0.0001196200000000, 0.0000169900000000, 0.0000084400000000 ] - [ -0.0003976100000000, 0.0007408200000000, 0.0004102100000000 ] - [ -0.0001590300000000, 0.0001003800000000, 0.0000047900000000 ] - [ -0.0002749000000000, 0.0001872100000000, 0.0000116500000000 ] - [ -0.0000425200000000, 0.0001217100000000, 0.0000221100000000 ] - [ 0.0028668000000000, -0.0045590900000000, 0.0062790300000000 ] - [ 0.0001617900000000, -0.0000847100000000, 0.0000039800000000 ] - [ 0.0001593500000000, 0.0001304400000000, 0.0000377800000000 ] - [ -0.0000870900000000, -0.0000928500000000, 0.0000211600000000 ] - [ 0.0009839000000000, -0.0019541800000000, -0.0072040400000000 ] - [ 0.0000562700000000, 0.0001026800000000, -0.0000249400000000 ] - [ -0.0001303000000000, -0.0000894800000000, 0.0000025100000000 ] - [ -0.0001383100000000, -0.0000431000000000, 0.0000178700000000 ] - [ 0.0001093700000000, -0.0000711700000000, 0.0000255500000000 ] - [ 0.0001277800000000, -0.0000967400000000, 0.0000096300000000 ] - [ -0.0009335300000000, -0.0018030000000000, 0.0034704200000000 ] - [ 0.0000119300000000, -0.0001375300000000, 0.0000139400000000 ] - [ -0.0004549800000000, 0.0000579300000000, 0.0001960400000000 ] - [ -0.0001343000000000, 0.0000469800000000, 0.0000208500000000 ] - [ -0.0002709900000000, 0.0003463700000000, -0.0000607000000000 ] - [ 0.0000997400000000, 0.0000933200000000, 0.0000206700000000 ] - [ -0.0244184300000000, 0.0221846400000000, 0.0138208700000000 ] - [ -0.0001143900000000, 0.0000287200000000, 0.0004837200000000 ] - [ -0.0000311600000000, -0.0006481200000000, 0.0001966700000000 ] - [ 0.0000790000000000, -0.0000801600000000, 0.0004523000000000 ] - [ 0.0004615500000000, -0.0001702100000000, 0.0002706200000000 ] - [ 0.0000292700000000, 0.0000484700000000, 0.0004552800000000 ] - [ 0.0000774600000000, -0.0000315000000000, 0.0004830800000000 ] - [ -0.0005601600000000, 0.0000355600000000, 0.0001224000000000 ] - [ -0.0000191700000000, 0.0000922400000000, 0.0005883200000000 ] - [ 0.0002028600000000, 0.0006408000000000, 0.0000718500000000 ] - [ -0.0000980300000000, -0.0000324700000000, 0.0002321000000000 ] - [ -0.0002708000000000, 0.0005970800000000, 0.0010822000000000 ] - [ -0.0014987700000000, -0.0003395000000000, 0.0006381200000000 ] - [ -0.0000981800000000, -0.0000022600000000, 0.0000323500000000 ] - [ 0.0010456000000000, 0.0010268300000000, 0.0006829300000000 ] - [ 0.0000554800000000, -0.0000691700000000, 0.0000396000000000 ] - [ -0.0021081600000000, 0.0034627100000000, -0.0010190600000000 ] - [ 0.0000604600000000, 0.0001118500000000, 0.0003057200000000 ] - [ -0.0067216600000000, 0.0163561000000000, 0.0031195300000000 ] - [ 0.0000986300000000, 0.0000126500000000, 0.0001611500000000 ] - [ 0.0001029400000000, -0.0002309100000000, -0.0000102500000000 ] - [ -0.0000397900000000, 0.0000764300000000, 0.0001324700000000 ] - [ 0.0001997800000000, -0.0003627800000000, -0.0000433400000000 ] - [ -0.0000652000000000, -0.0000943200000000, 0.0001281800000000 ]- atom: 1 displacement: [ 0.0049999999997761, -0.0086602540379737, 0.0000000000000000 ] forces: - [ -0.0302464300000000, 0.0364872600000000, -0.0023744100000000 ] - [ 0.0000086900000000, 0.0000038900000000, -0.0003176900000000 ] - [ 0.0001152500000000, -0.0003253700000000, -0.0006111300000000 ] - [ -0.0000021500000000, 0.0000067000000000, -0.0003456200000000 ] - [ 0.0002237000000000, -0.0002899000000000, -0.0005776500000000 ] - [ -0.0000053800000000, -0.0000078600000000, -0.0003449000000000 ] - [ -0.0000683400000000, -0.0000473600000000, -0.0003175300000000 ] - [ -0.0000703700000000, -0.0000470400000000, -0.0004934800000000 ] - [ 0.0000787100000000, 0.0000149600000000, -0.0001792100000000 ] - [ 0.0000783100000000, 0.0000794600000000, -0.0004786400000000 ] - [ -0.0001103000000000, 0.0001497200000000, -0.0006985500000000 ] - [ -0.0000550200000000, 0.0001813700000000, -0.0001142600000000 ] - [ -0.0023375000000000, -0.0009897100000000, 0.0157234300000000 ] - [ 0.0000668500000000, -0.0000015500000000, -0.0000543200000000 ] - [ -0.0001541900000000, -0.0004222000000000, 0.0000055400000000 ] - [ -0.0000380700000000, 0.0000627700000000, -0.0000657400000000 ] - [ 0.0001989000000000, -0.0004499300000000, -0.0002836300000000 ] - [ -0.0000699800000000, -0.0001246200000000, -0.0000404800000000 ] - [ -0.0000786500000000, -0.0000218300000000, -0.0000689500000000 ] - [ -0.0010737600000000, 0.0002783300000000, -0.0010868800000000 ] - [ 0.0000707400000000, -0.0001076700000000, -0.0000538500000000 ] - [ -0.0001310900000000, -0.0003704200000000, -0.0003068300000000 ] - [ 0.0000387900000000, 0.0000676800000000, -0.0000554900000000 ] - [ 0.0001622600000000, -0.0004468500000000, 0.0001083600000000 ] - [ 0.0004306600000000, -0.0001603700000000, 0.0003071500000000 ] - [ -0.0000390500000000, -0.0001159100000000, 0.0000520700000000 ] - [ 0.0011591800000000, 0.0014017900000000, 0.0033241600000000 ] - [ 0.0001262000000000, 0.0000310100000000, 0.0000644100000000 ] - [ 0.0002494800000000, -0.0005496100000000, -0.0003327600000000 ] - [ -0.0000138600000000, 0.0000862800000000, 0.0000654700000000 ] - [ 0.0002032100000000, 0.0000563200000000, 0.0000656200000000 ] - [ -0.0000401200000000, 0.0001138700000000, 0.0000529100000000 ] - [ -0.0025601100000000, 0.0044207700000000, -0.0063244400000000 ] - [ 0.0000870800000000, 0.0000273300000000, 0.0000644300000000 ] - [ -0.0003476200000000, -0.0003216500000000, 0.0000338800000000 ] - [ -0.0000808600000000, -0.0000954800000000, 0.0000525600000000 ] - [ -0.0009139200000000, 0.0021978900000000, 0.0073188500000000 ] - [ 0.0000185600000000, 0.0001436800000000, 0.0000977900000000 ] - [ -0.0001131100000000, 0.0000414600000000, 0.0000709700000000 ] - [ -0.0001075300000000, -0.0000060600000000, 0.0000554200000000 ] - [ 0.0000427000000000, -0.0001179100000000, 0.0000513400000000 ] - [ 0.0000396900000000, -0.0000922700000000, 0.0000626500000000 ] - [ 0.0010456200000000, 0.0015307600000000, -0.0034003500000000 ] - [ 0.0000664500000000, -0.0001047800000000, 0.0000605000000000 ] - [ 0.0002082500000000, -0.0000110800000000, -0.0001202200000000 ] - [ -0.0001094400000000, -0.0000024800000000, 0.0000538700000000 ] - [ 0.0004452200000000, -0.0001584200000000, 0.0001366300000000 ] - [ 0.0000778400000000, 0.0000943800000000, 0.0000484100000000 ] - [ 0.0241891700000000, -0.0218645300000000, -0.0100999600000000 ] - [ -0.0000944100000000, -0.0000289100000000, 0.0002798100000000 ] - [ 0.0001168100000000, 0.0004657400000000, 0.0005577200000000 ] - [ 0.0000186200000000, -0.0000879800000000, 0.0003025600000000 ] - [ -0.0003322700000000, 0.0003899800000000, 0.0005041900000000 ] - [ 0.0000701900000000, 0.0001228600000000, 0.0003009600000000 ] - [ 0.0001178400000000, 0.0000278800000000, 0.0002702200000000 ] - [ 0.0007675200000000, -0.0000350600000000, 0.0006529300000000 ] - [ -0.0000978900000000, 0.0001087500000000, 0.0001875300000000 ] - [ -0.0002927900000000, -0.0004618600000000, 0.0006724100000000 ] - [ -0.0000057200000000, -0.0001536100000000, 0.0005548700000000 ] - [ 0.0001686700000000, -0.0007871000000000, -0.0003251400000000 ] - [ 0.0012863800000000, 0.0003629200000000, -0.0005247600000000 ] - [ -0.0000837100000000, 0.0000039100000000, 0.0000728600000000 ] - [ -0.0009400400000000, -0.0011761600000000, -0.0005634600000000 ] - [ 0.0000410800000000, -0.0000960700000000, 0.0000735200000000 ] - [ 0.0021783400000000, -0.0032210300000000, 0.0011859400000000 ] - [ 0.0000542800000000, 0.0000858100000000, -0.0001767900000000 ] - [ 0.0068805900000000, -0.0163428700000000, -0.0029365200000000 ] - [ 0.0000926900000000, -0.0000161200000000, -0.0000536200000000 ] - [ -0.0002137400000000, 0.0004029200000000, 0.0001158100000000 ] - [ -0.0000671700000000, 0.0000962700000000, -0.0000101200000000 ] - [ -0.0002941400000000, 0.0001895200000000, 0.0001445400000000 ] - [ -0.0000358100000000, -0.0000746000000000, -0.0000149600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0010271600000000, 0.0000000000000000, -0.2656076200000000 ] - [ 0.0002408400000000, 0.0000000000000000, 0.0035373500000000 ] - [ 0.0001815000000000, -0.0002703600000000, -0.0072983200000000 ] - [ -0.0000917800000000, 0.0001589000000000, 0.0030582700000000 ] - [ 0.0001815000000000, 0.0002703600000000, -0.0072983200000000 ] - [ -0.0000917800000000, -0.0001589000000000, 0.0030582700000000 ] - [ 0.0001147200000000, 0.0000000000000000, 0.0028366700000000 ] - [ -0.0002344600000000, 0.0000000000000000, 0.0028594000000000 ] - [ -0.0000480300000000, -0.0003505200000000, 0.0027861800000000 ] - [ 0.0002629200000000, 0.0001346300000000, 0.0028056400000000 ] - [ -0.0000480300000000, 0.0003505200000000, 0.0027861800000000 ] - [ 0.0002629200000000, -0.0001346300000000, 0.0028056400000000 ] - [ 0.0109649800000000, 0.0000000000000000, 0.0092744600000000 ] - [ 0.0008483100000000, 0.0000000000000000, 0.0009281600000000 ] - [ 0.0011785900000000, -0.0021835200000000, -0.0011700900000000 ] - [ -0.0005701800000000, 0.0009865700000000, 0.0006898900000000 ] - [ 0.0011785900000000, 0.0021835200000000, -0.0011700900000000 ] - [ -0.0005701800000000, -0.0009865700000000, 0.0006898900000000 ] - [ -0.0008695900000000, 0.0000000000000000, 0.0008930700000000 ] - [ -0.0137871600000000, 0.0000000000000000, 0.0035229800000000 ] - [ 0.0005839800000000, -0.0009804200000000, 0.0007340900000000 ] - [ -0.0012894900000000, 0.0019966100000000, -0.0016197600000000 ] - [ 0.0005839800000000, 0.0009804200000000, 0.0007340900000000 ] - [ -0.0012894900000000, -0.0019966100000000, -0.0016197600000000 ] - [ 0.0011347800000000, -0.0023863700000000, -0.0012489300000000 ] - [ -0.0004573000000000, 0.0008301100000000, 0.0008229900000000 ] - [ -0.0078177100000000, -0.0118765800000000, 0.0046227000000000 ] - [ -0.0003087600000000, -0.0005350100000000, 0.0010520800000000 ] - [ -0.0024978100000000, -0.0000084400000000, -0.0014374100000000 ] - [ 0.0009596200000000, 0.0000161800000000, 0.0008288600000000 ] - [ 0.0011347800000000, 0.0023863700000000, -0.0012489300000000 ] - [ -0.0004573000000000, -0.0008301100000000, 0.0008229900000000 ] - [ -0.0078177100000000, 0.0118765800000000, 0.0046227000000000 ] - [ -0.0003087600000000, 0.0005350100000000, 0.0010520800000000 ] - [ -0.0024978100000000, 0.0000084400000000, -0.0014374100000000 ] - [ 0.0009596200000000, -0.0000161800000000, 0.0008288600000000 ] - [ 0.0066848300000000, -0.0135832100000000, 0.0021821900000000 ] - [ 0.0003096000000000, -0.0005692400000000, 0.0010137000000000 ] - [ -0.0014911500000000, -0.0020754700000000, -0.0011442900000000 ] - [ 0.0004710100000000, 0.0008176200000000, 0.0008268500000000 ] - [ 0.0025610700000000, -0.0001447600000000, -0.0010821900000000 ] - [ -0.0009180500000000, -0.0000008300000000, 0.0008170000000000 ] - [ 0.0066848300000000, 0.0135832100000000, 0.0021821900000000 ] - [ 0.0003096000000000, 0.0005692400000000, 0.0010137000000000 ] - [ -0.0014911500000000, 0.0020754700000000, -0.0011442900000000 ] - [ 0.0004710100000000, -0.0008176200000000, 0.0008268500000000 ] - [ 0.0025610700000000, 0.0001447600000000, -0.0010821900000000 ] - [ -0.0009180500000000, 0.0000008300000000, 0.0008170000000000 ] - [ 0.0044548400000000, 0.0000000000000000, 0.2695299600000000 ] - [ -0.0003429400000000, 0.0000000000000000, -0.0031719700000000 ] - [ -0.0001513800000000, 0.0002330000000000, 0.0059261100000000 ] - [ 0.0001381900000000, -0.0002524400000000, -0.0026172500000000 ] - [ -0.0001513800000000, -0.0002330000000000, 0.0059261100000000 ] - [ 0.0001381900000000, 0.0002524400000000, -0.0026172500000000 ] - [ 0.0001301600000000, 0.0000000000000000, -0.0024842800000000 ] - [ 0.0088110300000000, 0.0000000000000000, -0.0023449600000000 ] - [ -0.0000687200000000, 0.0004348600000000, -0.0025018700000000 ] - [ -0.0036558700000000, -0.0068223400000000, -0.0017303800000000 ] - [ -0.0000687200000000, -0.0004348600000000, -0.0025018700000000 ] - [ -0.0036558700000000, 0.0068223400000000, -0.0017303800000000 ] - [ -0.0082420700000000, 0.0000000000000000, -0.0024986400000000 ] - [ 0.0001170300000000, 0.0000000000000000, -0.0027123900000000 ] - [ 0.0051955500000000, 0.0077895100000000, -0.0024733600000000 ] - [ -0.0000839500000000, -0.0002851400000000, -0.0026948300000000 ] - [ 0.0051955500000000, -0.0077895100000000, -0.0024733600000000 ] - [ -0.0000839500000000, 0.0002851400000000, -0.0026948300000000 ] - [ -0.0013670600000000, 0.0000000000000000, -0.0183127100000000 ] - [ 0.0001355000000000, 0.0000000000000000, -0.0033091400000000 ] - [ -0.0001196200000000, 0.0002157200000000, 0.0051221300000000 ] - [ -0.0000653400000000, 0.0000879900000000, -0.0027401700000000 ] - [ -0.0001196200000000, -0.0002157200000000, 0.0051221300000000 ] - [ -0.0000653400000000, -0.0000879900000000, -0.0027401700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0009254100000000, 0.0000000000000000, 0.2904024700000000 ] - [ -0.0002277700000000, 0.0000000000000000, -0.0043305700000000 ] - [ -0.0001825800000000, 0.0002728200000000, 0.0062958600000000 ] - [ 0.0000870700000000, -0.0001507700000000, -0.0038506100000000 ] - [ -0.0001825800000000, -0.0002728200000000, 0.0062958600000000 ] - [ 0.0000870700000000, 0.0001507700000000, -0.0038506100000000 ] - [ -0.0001170500000000, 0.0000000000000000, -0.0036512700000000 ] - [ 0.0002229000000000, 0.0000000000000000, -0.0036539700000000 ] - [ 0.0000496000000000, 0.0003363900000000, -0.0035941000000000 ] - [ -0.0002546500000000, -0.0001374900000000, -0.0036001000000000 ] - [ 0.0000496000000000, -0.0003363900000000, -0.0035941000000000 ] - [ -0.0002546500000000, 0.0001374900000000, -0.0036001000000000 ] - [ -0.0105103500000000, 0.0000000000000000, -0.0096159600000000 ] - [ -0.0006981900000000, 0.0000000000000000, -0.0010630200000000 ] - [ -0.0012350800000000, 0.0022799400000000, 0.0010018700000000 ] - [ 0.0004965000000000, -0.0008595400000000, -0.0008302200000000 ] - [ -0.0012350800000000, -0.0022799400000000, 0.0010018700000000 ] - [ 0.0004965000000000, 0.0008595400000000, -0.0008302200000000 ] - [ 0.0007138900000000, 0.0000000000000000, -0.0010246500000000 ] - [ 0.0133487100000000, 0.0000000000000000, -0.0036058200000000 ] - [ -0.0005011400000000, 0.0008388300000000, -0.0008687300000000 ] - [ 0.0013287000000000, -0.0020724600000000, 0.0014295000000000 ] - [ -0.0005011400000000, -0.0008388300000000, -0.0008687300000000 ] - [ 0.0013287000000000, 0.0020724600000000, 0.0014295000000000 ] - [ -0.0011949100000000, 0.0021023800000000, 0.0012990200000000 ] - [ 0.0003574100000000, -0.0010322700000000, -0.0007246300000000 ] - [ 0.0079406000000000, 0.0117186500000000, -0.0045150400000000 ] - [ 0.0005488100000000, 0.0005765900000000, -0.0009580600000000 ] - [ 0.0022780600000000, 0.0001945700000000, 0.0014835500000000 ] - [ -0.0011009400000000, 0.0001703600000000, -0.0007361300000000 ] - [ -0.0011949100000000, -0.0021023800000000, 0.0012990200000000 ] - [ 0.0003574100000000, 0.0010322700000000, -0.0007246300000000 ] - [ 0.0079406000000000, -0.0117186500000000, -0.0045150400000000 ] - [ 0.0005488100000000, -0.0005765900000000, -0.0009580600000000 ] - [ 0.0022780600000000, -0.0001945700000000, 0.0014835500000000 ] - [ -0.0011009400000000, -0.0001703600000000, -0.0007361300000000 ] - [ -0.0064406000000000, 0.0134835000000000, -0.0020692000000000 ] - [ -0.0002193900000000, 0.0007874600000000, -0.0009147400000000 ] - [ 0.0012190500000000, 0.0019863100000000, 0.0011905400000000 ] - [ -0.0007089900000000, -0.0008569200000000, -0.0007384500000000 ] - [ -0.0023488700000000, -0.0000448000000000, 0.0011303800000000 ] - [ 0.0010703000000000, -0.0001854300000000, -0.0007275500000000 ] - [ -0.0064406000000000, -0.0134835000000000, -0.0020692000000000 ] - [ -0.0002193900000000, -0.0007874600000000, -0.0009147400000000 ] - [ 0.0012190500000000, -0.0019863100000000, 0.0011905400000000 ] - [ -0.0007089900000000, 0.0008569200000000, -0.0007384500000000 ] - [ -0.0023488700000000, 0.0000448000000000, 0.0011303800000000 ] - [ 0.0010703000000000, 0.0001854300000000, -0.0007275500000000 ] - [ -0.0046354500000000, 0.0000000000000000, -0.2936361300000000 ] - [ 0.0001228700000000, 0.0000000000000000, 0.0038837600000000 ] - [ 0.0002725900000000, -0.0004383900000000, -0.0050635000000000 ] - [ -0.0000528700000000, 0.0000963000000000, 0.0033099200000000 ] - [ 0.0002725900000000, 0.0004383900000000, -0.0050635000000000 ] - [ -0.0000528700000000, -0.0000963000000000, 0.0033099200000000 ] - [ 0.0000936700000000, 0.0000000000000000, 0.0032197800000000 ] - [ -0.0084224000000000, 0.0000000000000000, 0.0030405400000000 ] - [ -0.0000339900000000, -0.0002418600000000, 0.0032210800000000 ] - [ 0.0034851600000000, 0.0068247700000000, 0.0024236400000000 ] - [ -0.0000339900000000, 0.0002418600000000, 0.0032210800000000 ] - [ 0.0034851600000000, -0.0068247700000000, 0.0024236400000000 ] - [ 0.0078986000000000, 0.0000000000000000, 0.0025923100000000 ] - [ -0.0002498200000000, 0.0000000000000000, 0.0027357400000000 ] - [ -0.0049969500000000, -0.0078424200000000, 0.0025640800000000 ] - [ 0.0001728700000000, 0.0001086200000000, 0.0027565400000000 ] - [ -0.0049969500000000, 0.0078424200000000, 0.0025640800000000 ] - [ 0.0001728700000000, -0.0001086200000000, 0.0027565400000000 ] - [ 0.0014851200000000, 0.0000000000000000, 0.0177440000000000 ] - [ 0.0000365600000000, 0.0000000000000000, 0.0033492000000000 ] - [ 0.0000142100000000, -0.0000308500000000, -0.0049378100000000 ] - [ -0.0000433500000000, 0.0001022900000000, 0.0028296800000000 ] - [ 0.0000142100000000, 0.0000308500000000, -0.0049378100000000 ] - [ -0.0000433500000000, -0.0001022900000000, 0.0028296800000000 ]- atom: 13 displacement: [ -0.0049999999997761, 0.0086602540379737, 0.0000000000000000 ] forces: - [ 0.0023792500000000, 0.0008459300000000, -0.0058479600000000 ] - [ 0.0000057600000000, 0.0000010600000000, -0.0008269000000000 ] - [ 0.0001194200000000, 0.0002177100000000, 0.0007856800000000 ] - [ 0.0000024900000000, -0.0000384900000000, -0.0009726200000000 ] - [ -0.0004819100000000, 0.0002330400000000, 0.0009033000000000 ] - [ 0.0000002500000000, 0.0000405800000000, -0.0009723600000000 ] - [ 0.0010179100000000, -0.0002816900000000, -0.0072400300000000 ] - [ 0.0000067200000000, 0.0000216700000000, -0.0008328400000000 ] - [ 0.0001687700000000, 0.0000441000000000, 0.0008695900000000 ] - [ -0.0000310700000000, 0.0000204400000000, -0.0009745800000000 ] - [ -0.0003497100000000, 0.0003820200000000, 0.0006601500000000 ] - [ -0.0000180200000000, -0.0000131600000000, -0.0009537300000000 ] - [ 0.1214629200000000, -0.0377615100000000, 0.0322961300000000 ] - [ 0.0000173800000000, -0.0000022200000000, -0.0002063400000000 ] - [ 0.0014894200000000, -0.0010599600000000, -0.0007164900000000 ] - [ 0.0000576400000000, -0.0000947400000000, -0.0001913600000000 ] - [ 0.0001657800000000, 0.0021244700000000, -0.0005422600000000 ] - [ 0.0000520900000000, 0.0000922100000000, -0.0001876700000000 ] - [ 0.0013930300000000, -0.0001644000000000, -0.0003501900000000 ] - [ 0.0013885000000000, -0.0001643100000000, -0.0004472400000000 ] - [ 0.0002636500000000, -0.0003209600000000, -0.0000453400000000 ] - [ 0.0002617200000000, -0.0003420500000000, -0.0000023900000000 ] - [ 0.0001646300000000, 0.0004471300000000, -0.0000286100000000 ] - [ 0.0001457400000000, 0.0004388300000000, 0.0000159500000000 ] - [ -0.0081869000000000, 0.0052099500000000, 0.0000712600000000 ] - [ -0.0000013500000000, -0.0002192100000000, -0.0000810500000000 ] - [ -0.0004789600000000, -0.0087052800000000, 0.0058763500000000 ] - [ 0.0001887900000000, 0.0001102800000000, -0.0000857700000000 ] - [ -0.0019003400000000, -0.0000946600000000, -0.0006300000000000 ] - [ -0.0002548600000000, 0.0001062300000000, -0.0000766400000000 ] - [ 0.0017376200000000, -0.0086757300000000, 0.0055926600000000 ] - [ -0.0000013800000000, 0.0002154300000000, -0.0000808900000000 ] - [ -0.0082896900000000, 0.0029549600000000, -0.0006833000000000 ] - [ 0.0001852400000000, -0.0001103800000000, -0.0000865800000000 ] - [ -0.0021995400000000, -0.0000171200000000, -0.0002887200000000 ] - [ -0.0002587900000000, -0.0001052200000000, -0.0000766200000000 ] - [ -0.0006005200000000, 0.0011269800000000, -0.0004513000000000 ] - [ 0.0000381900000000, -0.0000359000000000, 0.0002848100000000 ] - [ 0.0000328400000000, 0.0000687800000000, 0.0001204400000000 ] - [ -0.0006800300000000, -0.0010019300000000, -0.0004682000000000 ] - [ -0.0004007500000000, -0.0000865400000000, 0.0000384900000000 ] - [ -0.0002297900000000, -0.0000491400000000, 0.0001022000000000 ] - [ -0.0003897900000000, -0.0013258900000000, -0.0005388600000000 ] - [ 0.0001338800000000, -0.0000317100000000, 0.0001210700000000 ] - [ -0.0001036200000000, -0.0001137300000000, 0.0002984500000000 ] - [ -0.0007221300000000, 0.0009206500000000, -0.0005026700000000 ] - [ -0.0002332100000000, 0.0001469900000000, 0.0001181900000000 ] - [ -0.0003131500000000, 0.0000929300000000, 0.0000810600000000 ] - [ -0.1259957200000000, 0.0227446100000000, -0.0373352100000000 ] - [ -0.0001213300000000, -0.0000003200000000, 0.0007565000000000 ] - [ 0.0014194400000000, 0.0039770400000000, -0.0012577100000000 ] - [ 0.0000511200000000, -0.0000353500000000, 0.0008397800000000 ] - [ 0.0028577200000000, -0.0035316500000000, -0.0006656200000000 ] - [ 0.0000570300000000, 0.0000358300000000, 0.0008387100000000 ] - [ -0.0006099100000000, 0.0002293200000000, 0.0047748400000000 ] - [ -0.0007785100000000, 0.0000648700000000, 0.0006391800000000 ] - [ -0.0001805300000000, 0.0001297900000000, -0.0004842900000000 ] - [ 0.0003386800000000, 0.0007675300000000, 0.0008550000000000 ] - [ 0.0001766000000000, -0.0003685100000000, -0.0003537800000000 ] - [ 0.0003236100000000, -0.0007852600000000, 0.0008113200000000 ] - [ 0.0097241200000000, 0.0166442700000000, 0.0045132000000000 ] - [ -0.0001180800000000, 0.0000012400000000, 0.0004047100000000 ] - [ 0.0026991100000000, 0.0064783000000000, -0.0033637400000000 ] - [ 0.0000736700000000, -0.0000540800000000, 0.0004919200000000 ] - [ 0.0032052500000000, -0.0013539400000000, 0.0005578300000000 ] - [ 0.0000782700000000, 0.0000587900000000, 0.0004757900000000 ] - [ -0.0002694800000000, 0.0000299500000000, 0.0047990600000000 ] - [ -0.0006472600000000, 0.0000679100000000, 0.0002470100000000 ] - [ -0.0000971900000000, 0.0001169200000000, -0.0006713100000000 ] - [ 0.0004159400000000, 0.0007776300000000, 0.0005131900000000 ] - [ 0.0002617100000000, -0.0002562000000000, -0.0007428200000000 ] - [ 0.0003816300000000, -0.0007851700000000, 0.0005101600000000 ]- atom: 13 displacement: [ 0.0049999999997761, -0.0086602540379737, 0.0000000000000000 ] forces: - [ -0.0023914900000000, -0.0008664300000000, 0.0048939500000000 ] - [ 0.0000010500000000, -0.0000012400000000, -0.0000469100000000 ] - [ -0.0001238400000000, -0.0002057800000000, -0.0016310400000000 ] - [ -0.0000055100000000, 0.0000433900000000, 0.0000981900000000 ] - [ 0.0004748700000000, -0.0002426400000000, -0.0017560900000000 ] - [ -0.0000038700000000, -0.0000467700000000, 0.0000978800000000 ] - [ -0.0010096500000000, 0.0002863700000000, 0.0063334000000000 ] - [ -0.0000143900000000, -0.0000220800000000, -0.0000469200000000 ] - [ -0.0001676600000000, -0.0000554200000000, -0.0017380600000000 ] - [ 0.0000335300000000, -0.0000258800000000, 0.0001076100000000 ] - [ 0.0003541800000000, -0.0003747400000000, -0.0015457800000000 ] - [ 0.0000213400000000, 0.0000191200000000, 0.0000709800000000 ] - [ -0.1244208400000000, 0.0352708800000000, -0.0338759500000000 ] - [ 0.0001206800000000, 0.0000015200000000, 0.0000492000000000 ] - [ -0.0015523600000000, 0.0011673700000000, 0.0005564600000000 ] - [ -0.0001256900000000, 0.0002113900000000, 0.0000343900000000 ] - [ -0.0002420500000000, -0.0022593800000000, 0.0003937900000000 ] - [ -0.0001227100000000, -0.0002146200000000, 0.0000327800000000 ] - [ -0.0015210200000000, 0.0001646700000000, 0.0001947400000000 ] - [ -0.0015206000000000, 0.0001646900000000, 0.0002862200000000 ] - [ -0.0001872900000000, 0.0001886400000000, -0.0001074400000000 ] - [ -0.0001914200000000, 0.0002200300000000, -0.0001509300000000 ] - [ -0.0000937200000000, -0.0003251100000000, -0.0001271300000000 ] - [ -0.0000711700000000, -0.0003103900000000, -0.0001663000000000 ] - [ 0.0079322900000000, -0.0054372300000000, -0.0000374900000000 ] - [ -0.0000805900000000, -0.0000171900000000, 0.0001552100000000 ] - [ 0.0007054900000000, 0.0087021000000000, -0.0058250000000000 ] - [ 0.0000571300000000, -0.0000623600000000, 0.0001580400000000 ] - [ 0.0017338200000000, 0.0002961100000000, 0.0007136800000000 ] - [ 0.0000821900000000, 0.0000810600000000, 0.0001457800000000 ] - [ -0.0017651400000000, 0.0088260500000000, -0.0053930500000000 ] - [ -0.0000830600000000, 0.0000173300000000, 0.0001557800000000 ] - [ 0.0086818700000000, -0.0029762300000000, 0.0007838400000000 ] - [ 0.0000639600000000, 0.0000537600000000, 0.0001549400000000 ] - [ 0.0020012300000000, -0.0001779300000000, 0.0003538800000000 ] - [ 0.0000909400000000, -0.0000831900000000, 0.0001489700000000 ] - [ 0.0006739800000000, -0.0008686600000000, 0.0005158000000000 ] - [ 0.0000395800000000, 0.0002786400000000, -0.0002122700000000 ] - [ -0.0002784200000000, -0.0001171800000000, -0.0000479400000000 ] - [ 0.0004313300000000, 0.0009491900000000, 0.0005379800000000 ] - [ 0.0005548700000000, -0.0001027000000000, 0.0000374900000000 ] - [ 0.0003930800000000, -0.0001400300000000, -0.0000295800000000 ] - [ 0.0004668600000000, 0.0010765400000000, 0.0006076800000000 ] - [ -0.0000532200000000, -0.0002063300000000, -0.0000454500000000 ] - [ -0.0001404000000000, 0.0001597400000000, -0.0002248100000000 ] - [ 0.0004751300000000, -0.0008710000000000, 0.0005740000000000 ] - [ 0.0003991400000000, 0.0000412400000000, -0.0000455200000000 ] - [ 0.0004858000000000, 0.0000949700000000, -0.0000111500000000 ] - [ 0.1287754900000000, -0.0205986200000000, 0.0394893600000000 ] - [ -0.0000896900000000, 0.0000013200000000, 0.0000111600000000 ] - [ -0.0013065400000000, -0.0041214400000000, 0.0019843000000000 ] - [ 0.0000521500000000, -0.0001396900000000, -0.0000755900000000 ] - [ -0.0027139400000000, 0.0037239000000000, 0.0014260700000000 ] - [ 0.0000456100000000, 0.0001403700000000, -0.0000738700000000 ] - [ 0.0008087800000000, -0.0002344300000000, -0.0039909600000000 ] - [ 0.0009935800000000, -0.0000669500000000, 0.0001390800000000 ] - [ 0.0000658700000000, 0.0000703100000000, 0.0012531400000000 ] - [ -0.0004330600000000, -0.0005890000000000, -0.0001002100000000 ] - [ -0.0002823800000000, 0.0001823100000000, 0.0011304000000000 ] - [ -0.0004242800000000, 0.0005919300000000, -0.0000393800000000 ] - [ -0.0098119400000000, -0.0161977500000000, -0.0043697000000000 ] - [ -0.0000663600000000, -0.0000001400000000, -0.0002953800000000 ] - [ -0.0025820300000000, -0.0066344000000000, 0.0034924800000000 ] - [ 0.0000245800000000, -0.0001138600000000, -0.0003743700000000 ] - [ -0.0031267000000000, 0.0015083200000000, -0.0004539700000000 ] - [ 0.0000328700000000, 0.0001331500000000, -0.0003446700000000 ] - [ 0.0004590100000000, -0.0000314400000000, -0.0046314800000000 ] - [ 0.0008361800000000, -0.0000714100000000, -0.0001361400000000 ] - [ -0.0000049400000000, 0.0000568100000000, 0.0007745600000000 ] - [ -0.0005186600000000, -0.0006033900000000, -0.0003899900000000 ] - [ -0.0003608800000000, 0.0000792400000000, 0.0008400800000000 ] - [ -0.0004809700000000, 0.0006105700000000, -0.0003928000000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0319659600000000, 0.0000000000000000, 0.0092084800000000 ] - [ 0.0000511600000000, 0.0000000000000000, 0.0005574900000000 ] - [ -0.0000869100000000, -0.0001923500000000, -0.0015285600000000 ] - [ -0.0000136900000000, 0.0000508000000000, 0.0003267700000000 ] - [ -0.0000869100000000, 0.0001923500000000, -0.0015285600000000 ] - [ -0.0000136900000000, -0.0000508000000000, 0.0003267700000000 ] - [ 0.0019884200000000, 0.0000000000000000, 0.0031207900000000 ] - [ -0.0000190800000000, 0.0000000000000000, 0.0005196000000000 ] - [ -0.0002294700000000, -0.0000784600000000, -0.0019436500000000 ] - [ 0.0000232900000000, -0.0000400800000000, 0.0003604400000000 ] - [ -0.0002294700000000, 0.0000784600000000, -0.0019436500000000 ] - [ 0.0000232900000000, 0.0000400800000000, 0.0003604400000000 ] - [ -0.0665585800000000, 0.0000000000000000, -0.0836545100000000 ] - [ 0.0003269300000000, 0.0000000000000000, 0.0001316900000000 ] - [ -0.0006713000000000, 0.0009686800000000, 0.0001318600000000 ] - [ -0.0001472000000000, 0.0002514200000000, 0.0000954700000000 ] - [ -0.0006713000000000, -0.0009686800000000, 0.0001318600000000 ] - [ -0.0001472000000000, -0.0002514200000000, 0.0000954700000000 ] - [ -0.0008056200000000, 0.0000000000000000, 0.0008267300000000 ] - [ -0.0006182900000000, 0.0000000000000000, 0.0008358400000000 ] - [ -0.0000370400000000, 0.0000839700000000, -0.0000253000000000 ] - [ 0.0000034800000000, 0.0000146300000000, -0.0000277300000000 ] - [ -0.0000370400000000, -0.0000839700000000, -0.0000253000000000 ] - [ 0.0000034800000000, -0.0000146300000000, -0.0000277300000000 ] - [ -0.0012765800000000, -0.0061639700000000, -0.0035730000000000 ] - [ -0.0001290600000000, 0.0000810600000000, 0.0002285200000000 ] - [ 0.0008828200000000, 0.0072502400000000, -0.0044101000000000 ] - [ -0.0000130300000000, -0.0001677900000000, 0.0002317800000000 ] - [ 0.0010042800000000, -0.0001025600000000, 0.0001510400000000 ] - [ 0.0001282600000000, 0.0000743400000000, 0.0002086200000000 ] - [ -0.0012765800000000, 0.0061639700000000, -0.0035730000000000 ] - [ -0.0001290600000000, -0.0000810600000000, 0.0002285200000000 ] - [ 0.0008828200000000, -0.0072502400000000, -0.0044101000000000 ] - [ -0.0000130300000000, 0.0001677900000000, 0.0002317800000000 ] - [ 0.0010042800000000, 0.0001025600000000, 0.0001510400000000 ] - [ 0.0001282600000000, -0.0000743400000000, 0.0002086200000000 ] - [ 0.0003613500000000, -0.0007133200000000, 0.0002843900000000 ] - [ -0.0002650300000000, 0.0004451300000000, 0.0001487900000000 ] - [ -0.0003349100000000, -0.0002155500000000, 0.0001337500000000 ] - [ 0.0004895800000000, 0.0008858200000000, 0.0004956200000000 ] - [ 0.0001713900000000, -0.0001097200000000, 0.0000943000000000 ] - [ 0.0002150000000000, -0.0000643300000000, 0.0000222500000000 ] - [ 0.0003613500000000, 0.0007133200000000, 0.0002843900000000 ] - [ -0.0002650300000000, -0.0004451300000000, 0.0001487900000000 ] - [ -0.0003349100000000, 0.0002155500000000, 0.0001337500000000 ] - [ 0.0004895800000000, -0.0008858200000000, 0.0004956200000000 ] - [ 0.0001713900000000, 0.0001097200000000, 0.0000943000000000 ] - [ 0.0002150000000000, 0.0000643300000000, 0.0000222500000000 ] - [ 0.0489298100000000, 0.0000000000000000, 0.0672117100000000 ] - [ -0.0001716100000000, 0.0000000000000000, -0.0004508900000000 ] - [ -0.0010969000000000, -0.0031078400000000, 0.0020183300000000 ] - [ 0.0000694400000000, -0.0001239300000000, -0.0002875800000000 ] - [ -0.0010969000000000, 0.0031078400000000, 0.0020183300000000 ] - [ 0.0000694400000000, 0.0001239300000000, -0.0002875800000000 ] - [ -0.0005085000000000, 0.0000000000000000, -0.0017960300000000 ] - [ 0.0005741700000000, 0.0000000000000000, -0.0005716200000000 ] - [ 0.0001492300000000, 0.0001814300000000, 0.0012263500000000 ] - [ -0.0002903600000000, -0.0003087500000000, -0.0002951800000000 ] - [ 0.0001492300000000, -0.0001814300000000, 0.0012263500000000 ] - [ -0.0002903600000000, 0.0003087500000000, -0.0002951800000000 ] - [ -0.0077437800000000, 0.0000000000000000, 0.0125780400000000 ] - [ -0.0001037800000000, 0.0000000000000000, -0.0007107600000000 ] - [ -0.0017863600000000, -0.0052902300000000, 0.0028788800000000 ] - [ 0.0000591500000000, -0.0000788000000000, -0.0005847900000000 ] - [ -0.0017863600000000, 0.0052902300000000, 0.0028788800000000 ] - [ 0.0000591500000000, 0.0000788000000000, -0.0005847900000000 ] - [ -0.0016790200000000, 0.0000000000000000, 0.0004345800000000 ] - [ 0.0007780500000000, 0.0000000000000000, -0.0009141100000000 ] - [ 0.0000435400000000, 0.0001693700000000, 0.0005081400000000 ] - [ -0.0004260700000000, -0.0004974800000000, -0.0005329100000000 ] - [ 0.0000435400000000, -0.0001693700000000, 0.0005081400000000 ] - [ -0.0004260700000000, 0.0004974800000000, -0.0005329100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0313845400000000, 0.0000000000000000, -0.0096898000000000 ] - [ -0.0000435500000000, 0.0000000000000000, -0.0014330600000000 ] - [ 0.0000812200000000, 0.0001988300000000, 0.0006412300000000 ] - [ 0.0000102000000000, -0.0000451000000000, -0.0011912600000000 ] - [ 0.0000812200000000, -0.0001988300000000, 0.0006412300000000 ] - [ 0.0000102000000000, 0.0000451000000000, -0.0011912600000000 ] - [ -0.0020418700000000, 0.0000000000000000, -0.0040155300000000 ] - [ 0.0000112900000000, 0.0000000000000000, -0.0013879100000000 ] - [ 0.0002352200000000, 0.0000738100000000, 0.0010952200000000 ] - [ -0.0000199900000000, 0.0000346300000000, -0.0012312900000000 ] - [ 0.0002352200000000, -0.0000738100000000, 0.0010952200000000 ] - [ -0.0000199900000000, -0.0000346300000000, -0.0012312900000000 ] - [ 0.0657485400000000, 0.0000000000000000, 0.0846561800000000 ] - [ -0.0001850000000000, 0.0000000000000000, -0.0002862800000000 ] - [ 0.0006001000000000, -0.0008448400000000, -0.0002852700000000 ] - [ 0.0000786200000000, -0.0001332300000000, -0.0002506800000000 ] - [ 0.0006001000000000, 0.0008448400000000, -0.0002852700000000 ] - [ 0.0000786200000000, 0.0001332300000000, -0.0002506800000000 ] - [ 0.0006670300000000, 0.0000000000000000, -0.0009913200000000 ] - [ 0.0004651300000000, 0.0000000000000000, -0.0009790200000000 ] - [ 0.0001102100000000, -0.0002108400000000, -0.0001265100000000 ] - [ 0.0000664000000000, -0.0001363900000000, -0.0001281900000000 ] - [ 0.0001102100000000, 0.0002108400000000, -0.0001265100000000 ] - [ 0.0000664000000000, 0.0001363900000000, -0.0001281900000000 ] - [ 0.0012538200000000, 0.0059920100000000, 0.0036527300000000 ] - [ 0.0000436100000000, -0.0003113300000000, -0.0001516100000000 ] - [ -0.0006797000000000, -0.0072244200000000, 0.0045392100000000 ] - [ 0.0002628000000000, 0.0002232600000000, -0.0001611700000000 ] - [ -0.0011864000000000, 0.0002920500000000, -0.0000812000000000 ] - [ -0.0002954300000000, 0.0001134300000000, -0.0001356900000000 ] - [ 0.0012538200000000, -0.0059920100000000, 0.0036527300000000 ] - [ 0.0000436100000000, 0.0003113300000000, -0.0001516100000000 ] - [ -0.0006797000000000, 0.0072244200000000, 0.0045392100000000 ] - [ 0.0002628000000000, -0.0002232600000000, -0.0001611700000000 ] - [ -0.0011864000000000, -0.0002920500000000, -0.0000812000000000 ] - [ -0.0002954300000000, -0.0001134300000000, -0.0001356900000000 ] - [ -0.0002753400000000, 0.0009399300000000, -0.0002208300000000 ] - [ 0.0003533700000000, -0.0002190400000000, -0.0000726800000000 ] - [ 0.0000813400000000, 0.0001557500000000, -0.0000640900000000 ] - [ -0.0007419800000000, -0.0009451900000000, -0.0004252400000000 ] - [ -0.0000019000000000, -0.0000791700000000, -0.0000247100000000 ] - [ -0.0000500200000000, -0.0001236700000000, 0.0000525300000000 ] - [ -0.0002753400000000, -0.0009399300000000, -0.0002208300000000 ] - [ 0.0003533700000000, 0.0002190400000000, -0.0000726800000000 ] - [ 0.0000813400000000, -0.0001557500000000, -0.0000640900000000 ] - [ -0.0007419800000000, 0.0009451900000000, -0.0004252400000000 ] - [ -0.0000019000000000, 0.0000791700000000, -0.0000247100000000 ] - [ -0.0000500200000000, 0.0001236700000000, 0.0000525300000000 ] - [ -0.0488445600000000, 0.0000000000000000, -0.0678040600000000 ] - [ -0.0000532500000000, 0.0000000000000000, 0.0012253000000000 ] - [ 0.0012212100000000, 0.0029274000000000, -0.0012355700000000 ] - [ 0.0000269000000000, -0.0000453600000000, 0.0010400300000000 ] - [ 0.0012212100000000, -0.0029274000000000, -0.0012355700000000 ] - [ 0.0000269000000000, 0.0000453600000000, 0.0010400300000000 ] - [ 0.0007377900000000, 0.0000000000000000, 0.0025728900000000 ] - [ -0.0003417200000000, 0.0000000000000000, 0.0013385200000000 ] - [ -0.0002548400000000, -0.0000029100000000, -0.0004808100000000 ] - [ 0.0001866900000000, 0.0004767600000000, 0.0010548900000000 ] - [ -0.0002548400000000, 0.0000029100000000, -0.0004808100000000 ] - [ 0.0001866900000000, -0.0004767600000000, 0.0010548900000000 ] - [ 0.0076238100000000, 0.0000000000000000, -0.0126751900000000 ] - [ -0.0000663400000000, 0.0000000000000000, 0.0008068500000000 ] - [ 0.0019086400000000, 0.0051379300000000, -0.0027894300000000 ] - [ 0.0000414700000000, -0.0001028100000000, 0.0007050700000000 ] - [ 0.0019086400000000, -0.0051379300000000, -0.0027894300000000 ] - [ 0.0000414700000000, 0.0001028100000000, 0.0007050700000000 ] - [ 0.0018397800000000, 0.0000000000000000, -0.0003408000000000 ] - [ -0.0006065500000000, 0.0000000000000000, 0.0010196800000000 ] - [ -0.0001459300000000, 0.0000183500000000, -0.0003833000000000 ] - [ 0.0003266800000000, 0.0006821100000000, 0.0006503900000000 ] - [ -0.0001459300000000, -0.0000183500000000, -0.0003833000000000 ] - [ 0.0003266800000000, -0.0006821100000000, 0.0006503900000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007110100000000, -0.0001339700000000, 0.0007367800000000 ] - [ 0.0000057900000000, 0.0000000100000000, -0.0008337100000000 ] - [ 0.0000698500000000, 0.0004252900000000, 0.0008411100000000 ] - [ 0.0000010600000000, -0.0000337000000000, -0.0008757200000000 ] - [ -0.0007040400000000, 0.0024876700000000, -0.0066964000000000 ] - [ -0.0000063400000000, 0.0000284600000000, -0.0006936100000000 ] - [ 0.0000389300000000, 0.0011172300000000, -0.0069435000000000 ] - [ 0.0000042200000000, 0.0000262900000000, -0.0006967400000000 ] - [ 0.0003992700000000, -0.0001891400000000, 0.0007365900000000 ] - [ -0.0000046800000000, 0.0000237100000000, -0.0008445800000000 ] - [ -0.0000520400000000, 0.0001291100000000, 0.0006336700000000 ] - [ -0.0000065700000000, -0.0000192900000000, -0.0008671300000000 ] - [ 0.0064031900000000, -0.0057326000000000, -0.0013552200000000 ] - [ -0.0000144800000000, -0.0000011100000000, -0.0001638000000000 ] - [ 0.0010814000000000, -0.0018178700000000, -0.0004500900000000 ] - [ 0.0000424900000000, -0.0000702000000000, -0.0001656000000000 ] - [ -0.0072381200000000, -0.0023178600000000, 0.0057411100000000 ] - [ 0.0000044700000000, 0.0000076500000000, -0.0001750800000000 ] - [ 0.0009866700000000, -0.0001229900000000, -0.0003908400000000 ] - [ -0.0001694700000000, -0.0000546200000000, 0.0002334000000000 ] - [ 0.0002400000000000, -0.0004477600000000, -0.0000458500000000 ] - [ 0.0002323600000000, -0.0003070000000000, 0.0000151700000000 ] - [ 0.0000363600000000, 0.0001865000000000, -0.0000197500000000 ] - [ -0.0005297000000000, -0.0008123700000000, -0.0005587400000000 ] - [ -0.1001395700000000, 0.0826830200000000, 0.0446942700000000 ] - [ -0.0000428900000000, -0.0001360900000000, -0.0000623600000000 ] - [ 0.0018262400000000, 0.0013616400000000, -0.0005003000000000 ] - [ 0.0002019900000000, 0.0001382800000000, -0.0000491000000000 ] - [ -0.0019391000000000, 0.0008138800000000, -0.0005465800000000 ] - [ -0.0002289600000000, 0.0001071900000000, -0.0000528200000000 ] - [ -0.0132027700000000, 0.0082090000000000, 0.0104426500000000 ] - [ -0.0000090400000000, 0.0001932800000000, -0.0000575100000000 ] - [ 0.0011414600000000, -0.0016434200000000, -0.0004587300000000 ] - [ 0.0002046800000000, -0.0001409600000000, -0.0000512000000000 ] - [ 0.0064173300000000, -0.0015260400000000, 0.0014582900000000 ] - [ -0.0001586700000000, -0.0001041100000000, -0.0000550800000000 ] - [ 0.0001986400000000, -0.0002527900000000, 0.0000433200000000 ] - [ 0.0001975000000000, -0.0001033600000000, 0.0001179500000000 ] - [ -0.0000979600000000, 0.0001037700000000, 0.0001215400000000 ] - [ -0.0007280400000000, -0.0008417400000000, -0.0004582300000000 ] - [ 0.0010916900000000, -0.0002062200000000, -0.0004390800000000 ] - [ -0.0000220200000000, -0.0001474400000000, 0.0002922200000000 ] - [ 0.0002693500000000, 0.0001713500000000, 0.0000833300000000 ] - [ 0.0002663700000000, 0.0001419400000000, 0.0001060500000000 ] - [ -0.0010072700000000, 0.0010990400000000, -0.0001837500000000 ] - [ -0.0009175400000000, 0.0010403600000000, -0.0002392300000000 ] - [ -0.0002660900000000, 0.0001357600000000, 0.0000842800000000 ] - [ -0.0002504300000000, 0.0001440900000000, 0.0000958400000000 ] - [ -0.0030337900000000, 0.0016283700000000, 0.0006457200000000 ] - [ -0.0001188400000000, 0.0000000000000000, 0.0007195800000000 ] - [ 0.0037159800000000, 0.0045145000000000, -0.0026142000000000 ] - [ 0.0000510900000000, -0.0000358400000000, 0.0007504800000000 ] - [ 0.0091846700000000, 0.0104551700000000, 0.0028247900000000 ] - [ 0.0000596700000000, 0.0000444600000000, 0.0006427800000000 ] - [ 0.0000221100000000, -0.0004135700000000, 0.0051539600000000 ] - [ 0.0005164200000000, -0.0005774300000000, 0.0004671800000000 ] - [ -0.0003678500000000, 0.0002709800000000, -0.0004088000000000 ] - [ -0.0007297900000000, 0.0000802400000000, 0.0007282700000000 ] - [ 0.0000257900000000, -0.0001579800000000, -0.0003020500000000 ] - [ 0.0003363800000000, 0.0005796800000000, 0.0007995800000000 ] - [ 0.0973331600000000, -0.1035083700000000, -0.0533390400000000 ] - [ -0.0000601300000000, -0.0000366800000000, 0.0003009500000000 ] - [ -0.0044340900000000, 0.0003838800000000, -0.0007430400000000 ] - [ 0.0000067600000000, -0.0000818900000000, 0.0003858500000000 ] - [ 0.0027925800000000, 0.0034632000000000, -0.0014769600000000 ] - [ 0.0000758100000000, 0.0001259400000000, 0.0003999300000000 ] - [ -0.0002244600000000, 0.0000956300000000, -0.0005464400000000 ] - [ -0.0006153300000000, -0.0000104300000000, 0.0003780000000000 ] - [ 0.0000330600000000, 0.0000297900000000, -0.0006827700000000 ] - [ 0.0003693000000000, 0.0007282300000000, 0.0004561100000000 ] - [ 0.0002951900000000, -0.0004681900000000, 0.0037682800000000 ] - [ 0.0004297300000000, -0.0007215500000000, 0.0001446100000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007064000000000, 0.0001326600000000, -0.0015845400000000 ] - [ 0.0000008900000000, -0.0000003800000000, -0.0000266700000000 ] - [ -0.0000688000000000, -0.0004115200000000, -0.0017110200000000 ] - [ -0.0000045700000000, 0.0000393400000000, 0.0000171500000000 ] - [ 0.0006981100000000, -0.0025497100000000, 0.0058666600000000 ] - [ 0.0000023000000000, -0.0000355600000000, -0.0001641400000000 ] - [ -0.0000433100000000, -0.0011209700000000, 0.0061879000000000 ] - [ -0.0000126200000000, -0.0000269000000000, -0.0001664400000000 ] - [ -0.0003962900000000, 0.0001854200000000, -0.0016365400000000 ] - [ 0.0000073400000000, -0.0000298200000000, -0.0000063600000000 ] - [ 0.0000529500000000, -0.0001243100000000, -0.0015319700000000 ] - [ 0.0000102100000000, 0.0000256600000000, -0.0000031400000000 ] - [ -0.0062170300000000, 0.0055960000000000, 0.0011717700000000 ] - [ 0.0001530700000000, 0.0000002700000000, 0.0000104300000000 ] - [ -0.0011581500000000, 0.0019639400000000, 0.0003016900000000 ] - [ -0.0001127000000000, 0.0001897800000000, 0.0000122600000000 ] - [ 0.0072454000000000, 0.0021764500000000, -0.0060155600000000 ] - [ -0.0000784000000000, -0.0001350900000000, 0.0000248800000000 ] - [ -0.0011450300000000, 0.0001188600000000, 0.0002435400000000 ] - [ 0.0000146900000000, 0.0000540900000000, -0.0003842600000000 ] - [ -0.0001666000000000, 0.0003228300000000, -0.0001061900000000 ] - [ -0.0001653000000000, 0.0001913100000000, -0.0001695500000000 ] - [ 0.0000322000000000, -0.0000671000000000, -0.0001338100000000 ] - [ 0.0006046100000000, 0.0009429100000000, 0.0004106200000000 ] - [ 0.1002901500000000, -0.0789851600000000, -0.0428141500000000 ] - [ -0.0000387500000000, -0.0001003400000000, 0.0001394700000000 ] - [ -0.0015789000000000, -0.0013124500000000, 0.0005732400000000 ] - [ 0.0000422600000000, -0.0000923000000000, 0.0001250800000000 ] - [ 0.0017846800000000, -0.0006270600000000, 0.0006233600000000 ] - [ 0.0000581200000000, 0.0000793000000000, 0.0001249800000000 ] - [ 0.0131689800000000, -0.0077869700000000, -0.0101654400000000 ] - [ -0.0000754900000000, 0.0000387700000000, 0.0001353900000000 ] - [ -0.0008990000000000, 0.0015845700000000, 0.0005244200000000 ] - [ 0.0000436700000000, 0.0000840000000000, 0.0001224100000000 ] - [ -0.0066489000000000, 0.0013794000000000, -0.0013891100000000 ] - [ -0.0000057700000000, -0.0000840100000000, 0.0001312600000000 ] - [ -0.0001206400000000, 0.0004917000000000, 0.0000313900000000 ] - [ -0.0001223200000000, 0.0003472900000000, -0.0000456800000000 ] - [ -0.0001510700000000, -0.0001576000000000, -0.0000514900000000 ] - [ 0.0004928500000000, 0.0008076800000000, 0.0005398100000000 ] - [ -0.0009372800000000, 0.0000194700000000, 0.0005171900000000 ] - [ 0.0001964100000000, -0.0000413000000000, -0.0002217500000000 ] - [ -0.0001859100000000, -0.0004031100000000, -0.0000051200000000 ] - [ -0.0001893700000000, -0.0003873500000000, -0.0000354900000000 ] - [ 0.0007637800000000, -0.0010538100000000, 0.0002551500000000 ] - [ 0.0006848000000000, -0.0010131500000000, 0.0003236600000000 ] - [ 0.0004399800000000, 0.0000519000000000, -0.0000110600000000 ] - [ 0.0004281700000000, 0.0000435600000000, -0.0000261600000000 ] - [ 0.0028473200000000, -0.0015928200000000, 0.0001156200000000 ] - [ -0.0000908200000000, 0.0000000000000000, 0.0000363300000000 ] - [ -0.0036170800000000, -0.0047043500000000, 0.0033502100000000 ] - [ 0.0000477600000000, -0.0001363900000000, -0.0000023000000000 ] - [ -0.0093269700000000, -0.0104379200000000, -0.0020325700000000 ] - [ 0.0000416500000000, 0.0001321600000000, 0.0001070700000000 ] - [ 0.0001751400000000, 0.0004165400000000, -0.0044708300000000 ] - [ -0.0002852600000000, 0.0005785700000000, 0.0003039000000000 ] - [ 0.0002482900000000, -0.0000729600000000, 0.0012012500000000 ] - [ 0.0006358100000000, 0.0000822500000000, 0.0000106900000000 ] - [ -0.0001303300000000, -0.0000276200000000, 0.0010876500000000 ] - [ -0.0004456400000000, -0.0007660800000000, -0.0000369900000000 ] - [ -0.0976255200000000, 0.0997186600000000, 0.0514924300000000 ] - [ -0.0001158600000000, 0.0000384100000000, -0.0002078700000000 ] - [ 0.0045599000000000, -0.0005782900000000, 0.0008673600000000 ] - [ 0.0000886700000000, -0.0000836600000000, -0.0002818900000000 ] - [ -0.0027144200000000, -0.0033027400000000, 0.0016313600000000 ] - [ 0.0000366700000000, 0.0000715700000000, -0.0002762900000000 ] - [ 0.0004172100000000, -0.0000992600000000, 0.0006480900000000 ] - [ 0.0008168200000000, 0.0000107200000000, -0.0002762100000000 ] - [ -0.0001366000000000, 0.0001408900000000, 0.0007974300000000 ] - [ -0.0004794800000000, -0.0005706700000000, -0.0003442600000000 ] - [ -0.0003943100000000, 0.0002956700000000, -0.0036857900000000 ] - [ -0.0005399600000000, 0.0005661000000000, -0.0000424600000000 ]- atom: 25 displacement: [ -0.0049999999997761, 0.0086602540379737, 0.0000000000000000 ] forces: - [ -0.0003205500000000, 0.0001163900000000, -0.0029703900000000 ] - [ 0.0000091500000000, -0.0000004400000000, 0.0005798700000000 ] - [ 0.0002503300000000, 0.0002284200000000, -0.0028325900000000 ] - [ -0.0000053800000000, 0.0000890700000000, 0.0006031000000000 ] - [ 0.0017595000000000, -0.0051559600000000, 0.0138918200000000 ] - [ 0.0000053100000000, -0.0000774000000000, 0.0002678300000000 ] - [ 0.0003242400000000, -0.0024245300000000, 0.0146795800000000 ] - [ -0.0000056300000000, -0.0000323700000000, 0.0002976400000000 ] - [ -0.0003594800000000, 0.0001664300000000, -0.0029232600000000 ] - [ 0.0000125600000000, -0.0000612000000000, 0.0005801300000000 ] - [ 0.0000633500000000, 0.0002654800000000, -0.0029041800000000 ] - [ 0.0000257000000000, 0.0000493100000000, 0.0005990100000000 ] - [ -0.0153884500000000, 0.0010906500000000, -0.0047781800000000 ] - [ 0.0002916000000000, -0.0000012900000000, 0.0001397600000000 ] - [ -0.0021509300000000, 0.0034029800000000, 0.0010235400000000 ] - [ -0.0002116400000000, 0.0003590300000000, 0.0001376100000000 ] - [ 0.0078767000000000, 0.0124657100000000, -0.0068087800000000 ] - [ -0.0001450900000000, -0.0002452100000000, 0.0001650700000000 ] - [ -0.0025311300000000, -0.0000419100000000, 0.0008056600000000 ] - [ 0.0001858700000000, -0.0000079900000000, -0.0005203400000000 ] - [ -0.0002799700000000, 0.0006735600000000, -0.0001615300000000 ] - [ -0.0003686800000000, 0.0005351100000000, -0.0002110500000000 ] - [ -0.0001230600000000, -0.0001785300000000, -0.0003430000000000 ] - [ 0.0011706500000000, 0.0019719600000000, 0.0010357600000000 ] - [ 0.1150627500000000, -0.2075270000000000, -0.0655121400000000 ] - [ -0.0000560400000000, -0.0000474900000000, 0.0002840200000000 ] - [ -0.0018761300000000, -0.0032997800000000, 0.0012294800000000 ] - [ -0.0000646700000000, -0.0002528400000000, 0.0002517200000000 ] - [ 0.0037955800000000, 0.0001942600000000, 0.0009345800000000 ] - [ 0.0002474300000000, 0.0000643500000000, 0.0002484100000000 ] - [ -0.0002146500000000, 0.0187083400000000, -0.0006987100000000 ] - [ -0.0001269400000000, -0.0000750000000000, 0.0002722100000000 ] - [ -0.0020668800000000, 0.0034601500000000, 0.0009315600000000 ] - [ -0.0000679200000000, 0.0002438000000000, 0.0002481100000000 ] - [ -0.0142627900000000, -0.0006592800000000, -0.0051210600000000 ] - [ 0.0001118200000000, -0.0000714900000000, 0.0002637600000000 ] - [ -0.0002374400000000, 0.0008426700000000, -0.0000303700000000 ] - [ -0.0003672900000000, 0.0007706600000000, -0.0000833500000000 ] - [ -0.0002642100000000, -0.0002339000000000, -0.0003144000000000 ] - [ 0.0011355000000000, 0.0018830400000000, 0.0011283800000000 ] - [ -0.0022088400000000, 0.0000348100000000, 0.0010044100000000 ] - [ 0.0003353500000000, -0.0000906700000000, -0.0003497900000000 ] - [ -0.0003040500000000, -0.0007604700000000, -0.0000469600000000 ] - [ -0.0003267000000000, -0.0007542300000000, -0.0000993200000000 ] - [ 0.0014910000000000, -0.0024138900000000, 0.0005527400000000 ] - [ 0.0014045500000000, -0.0024589100000000, 0.0007122300000000 ] - [ 0.0008543500000000, 0.0001440500000000, -0.0000614900000000 ] - [ 0.0008588400000000, 0.0001268800000000, -0.0001235200000000 ] - [ 0.0101020200000000, -0.0003383200000000, 0.0035618200000000 ] - [ -0.0000903200000000, -0.0000001700000000, -0.0004718800000000 ] - [ -0.0037128800000000, -0.0081079500000000, 0.0027754400000000 ] - [ 0.0000460800000000, -0.0002000500000000, -0.0005015700000000 ] - [ 0.0076083100000000, -0.0144299400000000, -0.0118868100000000 ] - [ 0.0000399100000000, 0.0001887500000000, -0.0003064400000000 ] - [ 0.0001619000000000, 0.0010978200000000, -0.0101872200000000 ] - [ -0.0006968500000000, 0.0012903800000000, 0.0000324800000000 ] - [ 0.0002754900000000, -0.0000713200000000, 0.0020669200000000 ] - [ 0.0014290400000000, 0.0000648800000000, -0.0004963600000000 ] - [ -0.0000919900000000, -0.0003209500000000, 0.0020082100000000 ] - [ -0.0008885000000000, -0.0015250000000000, -0.0006109200000000 ] - [ -0.1120459100000000, 0.2075913200000000, 0.0712890900000000 ] - [ -0.0001429600000000, 0.0000764800000000, -0.0006236200000000 ] - [ 0.0098015000000000, 0.0004729800000000, 0.0027961900000000 ] - [ 0.0001296800000000, -0.0000752400000000, -0.0007540900000000 ] - [ -0.0043278400000000, -0.0076072600000000, 0.0028131300000000 ] - [ 0.0000169700000000, 0.0000317600000000, -0.0007529900000000 ] - [ 0.0004236400000000, -0.0000375800000000, 0.0015284600000000 ] - [ 0.0017144100000000, -0.0000033900000000, -0.0008005800000000 ] - [ -0.0002362900000000, -0.0001640900000000, 0.0015214900000000 ] - [ -0.0010192000000000, -0.0013595000000000, -0.0008258000000000 ] - [ -0.0004394700000000, 0.0009414700000000, -0.0078922400000000 ] - [ -0.0009943100000000, 0.0014695800000000, -0.0002562900000000 ]- atom: 25 displacement: [ 0.0049999999997761, -0.0086602540379737, 0.0000000000000000 ] forces: - [ 0.0003287700000000, -0.0001138000000000, 0.0020612500000000 ] - [ -0.0000018500000000, 0.0000000900000000, -0.0014236100000000 ] - [ -0.0002551000000000, -0.0002265600000000, 0.0019208000000000 ] - [ 0.0000017100000000, -0.0000822600000000, -0.0014441900000000 ] - [ -0.0016887800000000, 0.0049677400000000, -0.0144371100000000 ] - [ -0.0000093200000000, 0.0000693800000000, -0.0011111200000000 ] - [ -0.0003421500000000, 0.0024381400000000, -0.0153307600000000 ] - [ -0.0000033000000000, 0.0000311500000000, -0.0011457800000000 ] - [ 0.0003573900000000, -0.0001710300000000, 0.0019943500000000 ] - [ -0.0000095900000000, 0.0000542600000000, -0.0014137900000000 ] - [ -0.0000588500000000, -0.0002567100000000, 0.0019746600000000 ] - [ -0.0000216700000000, -0.0000421800000000, -0.0014512300000000 ] - [ 0.0153016400000000, -0.0011454300000000, 0.0044874600000000 ] - [ -0.0001476600000000, 0.0000004200000000, -0.0002894600000000 ] - [ 0.0020512300000000, -0.0032198700000000, -0.0011648300000000 ] - [ 0.0001389100000000, -0.0002352000000000, -0.0002876900000000 ] - [ -0.0077872100000000, -0.0123046300000000, 0.0065079900000000 ] - [ 0.0000701400000000, 0.0001158900000000, -0.0003117200000000 ] - [ 0.0023479100000000, 0.0000401500000000, -0.0009421600000000 ] - [ -0.0003282600000000, 0.0000082000000000, 0.0003622600000000 ] - [ 0.0003501200000000, -0.0007926900000000, 0.0000102800000000 ] - [ 0.0004290800000000, -0.0006420800000000, 0.0000537500000000 ] - [ 0.0001912800000000, 0.0002950500000000, 0.0001869300000000 ] - [ -0.0010740500000000, -0.0018060600000000, -0.0011649400000000 ] - [ -0.1254050300000000, 0.2251372200000000, 0.0749058400000000 ] - [ -0.0000269000000000, -0.0001859300000000, -0.0002025900000000 ] - [ 0.0020886500000000, 0.0032892300000000, -0.0011365700000000 ] - [ 0.0003058500000000, 0.0002940000000000, -0.0001723300000000 ] - [ -0.0038940200000000, -0.0000079200000000, -0.0008468400000000 ] - [ -0.0004117200000000, 0.0001217900000000, -0.0001724900000000 ] - [ 0.0004544800000000, -0.0185883700000000, 0.0004499400000000 ] - [ 0.0000402200000000, 0.0003024500000000, -0.0001903800000000 ] - [ 0.0022730500000000, -0.0034519500000000, -0.0008463500000000 ] - [ 0.0003129300000000, -0.0002955500000000, -0.0001733300000000 ] - [ 0.0138065900000000, 0.0004597600000000, 0.0050873500000000 ] - [ -0.0002720300000000, -0.0001163400000000, -0.0001835700000000 ] - [ 0.0003105200000000, -0.0005896700000000, 0.0001025400000000 ] - [ 0.0004384700000000, -0.0005190300000000, 0.0001550200000000 ] - [ 0.0000110700000000, 0.0001741700000000, 0.0003822700000000 ] - [ -0.0013571800000000, -0.0018952400000000, -0.0010335800000000 ] - [ 0.0023188800000000, -0.0002205600000000, -0.0009093800000000 ] - [ -0.0001604900000000, -0.0000992100000000, 0.0004174200000000 ] - [ 0.0003808100000000, 0.0005164100000000, 0.0001215000000000 ] - [ 0.0003997400000000, 0.0005029600000000, 0.0001707800000000 ] - [ -0.0017058000000000, 0.0024160900000000, -0.0004715000000000 ] - [ -0.0016206600000000, 0.0024594700000000, -0.0006170600000000 ] - [ -0.0006705800000000, 0.0000446300000000, 0.0001323700000000 ] - [ -0.0006721500000000, 0.0000610300000000, 0.0001927000000000 ] - [ -0.0101217800000000, 0.0003522500000000, -0.0027282300000000 ] - [ -0.0001215800000000, 0.0000007500000000, 0.0012137100000000 ] - [ 0.0037250200000000, 0.0078090400000000, -0.0019477400000000 ] - [ 0.0000528300000000, 0.0000278000000000, 0.0012334700000000 ] - [ -0.0072526600000000, 0.0141801400000000, 0.0121261600000000 ] - [ 0.0000600400000000, -0.0000135700000000, 0.0010421400000000 ] - [ 0.0000416800000000, -0.0010972200000000, 0.0108135100000000 ] - [ 0.0009098800000000, -0.0012656100000000, 0.0007269500000000 ] - [ -0.0003891600000000, 0.0002691600000000, -0.0012575400000000 ] - [ -0.0014938400000000, 0.0000972900000000, 0.0012191800000000 ] - [ -0.0000156100000000, 0.0001326100000000, -0.0012039100000000 ] - [ 0.0007661400000000, 0.0013126300000000, 0.0013550300000000 ] - [ 0.1216851200000000, -0.2247725400000000, -0.0797702600000000 ] - [ -0.0000333600000000, -0.0000737600000000, 0.0007016200000000 ] - [ -0.0095185300000000, -0.0006336800000000, -0.0026186400000000 ] - [ -0.0000332400000000, -0.0000892900000000, 0.0008412100000000 ] - [ 0.0043440700000000, 0.0076390300000000, -0.0026238800000000 ] - [ 0.0000953100000000, 0.0001641300000000, 0.0008605300000000 ] - [ -0.0002284200000000, 0.0000325700000000, -0.0013915000000000 ] - [ -0.0014944100000000, 0.0000021500000000, 0.0008879000000000 ] - [ 0.0001342000000000, 0.0003338300000000, -0.0013817100000000 ] - [ 0.0008967700000000, 0.0015049000000000, 0.0009236200000000 ] - [ 0.0003311900000000, -0.0010945700000000, 0.0078250100000000 ] - [ 0.0008752300000000, -0.0016094300000000, 0.0003502800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003060100000000, -0.0001420900000000, -0.0017083200000000 ] - [ 0.0000334700000000, 0.0000000300000000, 0.0003340500000000 ] - [ -0.0000010900000000, -0.0004286400000000, -0.0018937800000000 ] - [ -0.0000173600000000, 0.0000461400000000, 0.0003446800000000 ] - [ -0.0033393000000000, 0.0054300700000000, 0.0041584800000000 ] - [ -0.0000298200000000, -0.0000538300000000, 0.0005649400000000 ] - [ -0.0037923500000000, 0.0061182800000000, 0.0016531200000000 ] - [ -0.0000887300000000, 0.0000218600000000, 0.0005275800000000 ] - [ 0.0000994200000000, -0.0000743900000000, -0.0015379200000000 ] - [ 0.0000148900000000, -0.0000411800000000, 0.0003411500000000 ] - [ 0.0000357000000000, -0.0001584400000000, -0.0015992500000000 ] - [ 0.0000203600000000, 0.0000326500000000, 0.0003420200000000 ] - [ -0.0054984100000000, -0.0031310900000000, -0.0037138800000000 ] - [ 0.0003070100000000, -0.0000003500000000, 0.0001126700000000 ] - [ -0.0003586600000000, 0.0010272700000000, 0.0000405300000000 ] - [ -0.0001462200000000, 0.0002509500000000, 0.0000942200000000 ] - [ 0.0058565000000000, 0.0024590600000000, -0.0045523400000000 ] - [ -0.0001570400000000, -0.0002709700000000, 0.0001197200000000 ] - [ -0.0011140600000000, -0.0000523100000000, 0.0001769200000000 ] - [ 0.0002611800000000, -0.0000959300000000, 0.0000341600000000 ] - [ -0.0000421600000000, -0.0000194200000000, -0.0000142300000000 ] - [ -0.0000135000000000, 0.0000462200000000, -0.0000939800000000 ] - [ -0.0000462200000000, -0.0002834200000000, 0.0000234700000000 ] - [ 0.0005396300000000, 0.0009756800000000, 0.0003841300000000 ] - [ 0.0434237400000000, -0.0553885100000000, -0.0721028100000000 ] - [ -0.0001411000000000, 0.0001028300000000, 0.0002519300000000 ] - [ -0.0001845100000000, -0.0008314000000000, 0.0001732800000000 ] - [ 0.0000023200000000, -0.0001481300000000, 0.0002098500000000 ] - [ 0.0011014900000000, 0.0000303100000000, 0.0001717800000000 ] - [ 0.0001245000000000, 0.0000717200000000, 0.0002079600000000 ] - [ 0.0101902200000000, -0.0051197500000000, -0.0064542200000000 ] - [ -0.0001384000000000, -0.0000945100000000, 0.0002273300000000 ] - [ -0.0002776300000000, 0.0007755600000000, 0.0000324100000000 ] - [ 0.0000021400000000, 0.0001413100000000, 0.0002064800000000 ] - [ -0.0052010700000000, -0.0014054600000000, -0.0028864700000000 ] - [ 0.0001389100000000, -0.0000729100000000, 0.0002363700000000 ] - [ -0.0000432500000000, 0.0002113900000000, 0.0000567700000000 ] - [ 0.0000325200000000, 0.0001941300000000, 0.0000588800000000 ] - [ -0.0002522800000000, -0.0003986600000000, 0.0001460700000000 ] - [ 0.0003500600000000, 0.0007940400000000, 0.0004338100000000 ] - [ -0.0010060900000000, -0.0000464000000000, 0.0004358200000000 ] - [ 0.0004296100000000, -0.0001953100000000, 0.0001471500000000 ] - [ -0.0000294800000000, -0.0002324500000000, 0.0000885500000000 ] - [ -0.0000044000000000, -0.0001921100000000, 0.0000887700000000 ] - [ 0.0002597000000000, -0.0005214200000000, 0.0009700400000000 ] - [ 0.0001667400000000, -0.0003945900000000, 0.0009614700000000 ] - [ 0.0002439100000000, 0.0001148300000000, 0.0000811100000000 ] - [ 0.0001847200000000, 0.0000950700000000, 0.0000818400000000 ] - [ 0.0047410600000000, 0.0011045600000000, 0.0029757700000000 ] - [ -0.0001603800000000, 0.0000003000000000, -0.0002825200000000 ] - [ -0.0031751700000000, -0.0035513200000000, 0.0028672700000000 ] - [ 0.0000764400000000, -0.0001163900000000, -0.0002953100000000 ] - [ 0.0045111100000000, -0.0136753400000000, 0.0136207100000000 ] - [ 0.0000844700000000, 0.0001280700000000, -0.0004645700000000 ] - [ 0.0014570300000000, -0.0017325200000000, 0.0007809100000000 ] - [ -0.0001121500000000, 0.0004955700000000, -0.0005548800000000 ] - [ -0.0001556600000000, 0.0001908200000000, 0.0009583500000000 ] - [ 0.0005108300000000, 0.0000866400000000, -0.0002606900000000 ] - [ -0.0000678500000000, 0.0001119100000000, 0.0009797500000000 ] - [ -0.0003975600000000, -0.0006727400000000, -0.0002976100000000 ] - [ -0.0511065700000000, 0.0707095900000000, 0.0627564000000000 ] - [ -0.0000828600000000, -0.0000051400000000, -0.0007156000000000 ] - [ 0.0035277000000000, 0.0005820800000000, 0.0018714200000000 ] - [ 0.0000434500000000, -0.0000847900000000, -0.0005764400000000 ] - [ -0.0021914800000000, -0.0024672600000000, 0.0018505500000000 ] - [ 0.0000601000000000, 0.0001058400000000, -0.0005690300000000 ] - [ -0.0000139800000000, 0.0000917800000000, 0.0006693500000000 ] - [ 0.0006063500000000, 0.0000000900000000, -0.0005415400000000 ] - [ -0.0000394200000000, 0.0003133300000000, 0.0006992400000000 ] - [ -0.0003682700000000, -0.0004111600000000, -0.0005533800000000 ] - [ 0.0003781200000000, -0.0006613000000000, -0.0019977400000000 ] - [ -0.0003269500000000, 0.0003116500000000, -0.0008826900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002964700000000, 0.0001434700000000, 0.0008275100000000 ] - [ -0.0000265000000000, -0.0000004300000000, -0.0012030400000000 ] - [ -0.0000046400000000, 0.0004315700000000, 0.0010127900000000 ] - [ 0.0000139900000000, -0.0000416800000000, -0.0012107400000000 ] - [ 0.0032579500000000, -0.0053153700000000, -0.0049927400000000 ] - [ 0.0000261600000000, 0.0000480600000000, -0.0014357400000000 ] - [ 0.0038602300000000, -0.0062340300000000, -0.0026063600000000 ] - [ 0.0000803400000000, -0.0000221200000000, -0.0013998200000000 ] - [ -0.0000974500000000, 0.0000686300000000, 0.0006741100000000 ] - [ -0.0000126800000000, 0.0000360900000000, -0.0012009800000000 ] - [ -0.0000326100000000, 0.0001675700000000, 0.0007353900000000 ] - [ -0.0000169300000000, -0.0000268500000000, -0.0012243100000000 ] - [ 0.0055977000000000, 0.0031479500000000, 0.0035129500000000 ] - [ -0.0001699000000000, -0.0000005500000000, -0.0002689000000000 ] - [ 0.0002838500000000, -0.0008945400000000, -0.0001911200000000 ] - [ 0.0000791200000000, -0.0001365000000000, -0.0002509700000000 ] - [ -0.0058455700000000, -0.0026028500000000, 0.0043975900000000 ] - [ 0.0000860900000000, 0.0001484400000000, -0.0002733200000000 ] - [ 0.0010009500000000, 0.0000509600000000, -0.0003281800000000 ] - [ -0.0004043000000000, 0.0000950200000000, -0.0001877600000000 ] - [ 0.0001207300000000, -0.0001142600000000, -0.0001344400000000 ] - [ 0.0000788400000000, -0.0001589900000000, -0.0000638400000000 ] - [ 0.0001209900000000, 0.0004158500000000, -0.0001752900000000 ] - [ -0.0004651100000000, -0.0008461700000000, -0.0005363400000000 ] - [ -0.0440619000000000, 0.0559105600000000, 0.0705756200000000 ] - [ 0.0000601000000000, -0.0003408100000000, -0.0001777800000000 ] - [ 0.0004254300000000, 0.0008708400000000, -0.0000947200000000 ] - [ 0.0002436400000000, 0.0001961800000000, -0.0001363600000000 ] - [ -0.0012641000000000, 0.0001561500000000, -0.0000966500000000 ] - [ -0.0002994500000000, 0.0001150100000000, -0.0001388900000000 ] - [ -0.0104157200000000, 0.0054473100000000, 0.0063958200000000 ] - [ 0.0000539400000000, 0.0003269000000000, -0.0001518900000000 ] - [ 0.0005158700000000, -0.0008171600000000, 0.0000427100000000 ] - [ 0.0002489500000000, -0.0002023100000000, -0.0001386800000000 ] - [ 0.0050085100000000, 0.0012012300000000, 0.0029535500000000 ] - [ -0.0003064600000000, -0.0001155800000000, -0.0001628600000000 ] - [ 0.0001188900000000, 0.0000326800000000, 0.0000134200000000 ] - [ 0.0000455400000000, 0.0000436100000000, 0.0000170900000000 ] - [ 0.0000001400000000, 0.0003384600000000, -0.0000762700000000 ] - [ -0.0006047900000000, -0.0008600400000000, -0.0003622400000000 ] - [ 0.0011588200000000, -0.0001420800000000, -0.0003615300000000 ] - [ -0.0002707400000000, 0.0000075800000000, -0.0000736200000000 ] - [ 0.0001111900000000, -0.0000031300000000, -0.0000147400000000 ] - [ 0.0000849900000000, -0.0000454900000000, -0.0000135300000000 ] - [ -0.0005082200000000, 0.0005746900000000, -0.0008908800000000 ] - [ -0.0004156000000000, 0.0004468100000000, -0.0008976800000000 ] - [ -0.0000694300000000, 0.0000730100000000, -0.0000111400000000 ] - [ -0.0000128600000000, 0.0000925700000000, -0.0000088300000000 ] - [ -0.0049199700000000, -0.0011092700000000, -0.0021986800000000 ] - [ -0.0000511400000000, 0.0000005400000000, 0.0010466900000000 ] - [ 0.0032845800000000, 0.0033632800000000, -0.0020932000000000 ] - [ 0.0000222300000000, -0.0000508900000000, 0.0010493800000000 ] - [ -0.0043948800000000, 0.0137178500000000, -0.0125997400000000 ] - [ 0.0000152900000000, 0.0000430800000000, 0.0012255800000000 ] - [ -0.0012866100000000, 0.0017592200000000, -0.0000045200000000 ] - [ 0.0003406400000000, -0.0004949700000000, 0.0013306700000000 ] - [ 0.0000389400000000, 0.0000083100000000, -0.0001926100000000 ] - [ -0.0005999200000000, 0.0000721900000000, 0.0010065200000000 ] - [ -0.0000400300000000, -0.0003040100000000, -0.0002191900000000 ] - [ 0.0002907900000000, 0.0004857900000000, 0.0010686600000000 ] - [ 0.0515760100000000, -0.0714115600000000, -0.0611089100000000 ] - [ -0.0000960200000000, 0.0000072800000000, 0.0008189000000000 ] - [ -0.0034094700000000, -0.0007510400000000, -0.0017648600000000 ] - [ 0.0000531300000000, -0.0000806700000000, 0.0006902500000000 ] - [ 0.0022906400000000, 0.0026412600000000, -0.0017339600000000 ] - [ 0.0000549400000000, 0.0000944300000000, 0.0007064500000000 ] - [ 0.0002064000000000, -0.0000948500000000, -0.0005461000000000 ] - [ -0.0004266600000000, -0.0000011300000000, 0.0006499100000000 ] - [ -0.0000620900000000, -0.0001371000000000, -0.0005743400000000 ] - [ 0.0002699200000000, 0.0005945000000000, 0.0006735400000000 ] - [ -0.0004697400000000, 0.0004716300000000, 0.0021031900000000 ] - [ 0.0002314800000000, -0.0004900800000000, 0.0010000000000000 ]- atom: 49 displacement: [ -0.0049999999997761, 0.0086602540379737, 0.0000000000000000 ] forces: - [ -0.0240572300000000, 0.0218170600000000, -0.0039260100000000 ] - [ -0.0000069300000000, 0.0000285200000000, -0.0003036300000000 ] - [ -0.0000763300000000, -0.0004154600000000, -0.0006621300000000 ] - [ 0.0000288400000000, 0.0000080100000000, -0.0003250100000000 ] - [ 0.0005203000000000, -0.0002132800000000, -0.0006410100000000 ] - [ -0.0000192600000000, -0.0000375100000000, -0.0003203100000000 ] - [ -0.0006602100000000, 0.0000355500000000, 0.0038633200000000 ] - [ -0.0000229600000000, -0.0000299500000000, -0.0004314500000000 ] - [ 0.0002472500000000, 0.0001037500000000, 0.0031314800000000 ] - [ 0.0000413300000000, 0.0000294000000000, -0.0004169500000000 ] - [ -0.0005926300000000, 0.0004681000000000, -0.0080821400000000 ] - [ -0.0000102200000000, 0.0000813900000000, -0.0001598600000000 ] - [ -0.1288947000000000, 0.0203954200000000, -0.0254762400000000 ] - [ 0.0000581800000000, -0.0000011000000000, -0.0000463400000000 ] - [ 0.0013149000000000, -0.0039380600000000, -0.0012311500000000 ] - [ -0.0000369500000000, 0.0000564700000000, -0.0000556800000000 ] - [ -0.0042028700000000, -0.0076944800000000, 0.0031024000000000 ] - [ -0.0000840600000000, -0.0001494200000000, -0.0000511400000000 ] - [ -0.0009531900000000, 0.0000663400000000, 0.0001549900000000 ] - [ -0.0008117700000000, 0.0002336000000000, -0.0003864200000000 ] - [ 0.0004271400000000, -0.0007228600000000, 0.0001637600000000 ] - [ -0.0000933400000000, -0.0002488200000000, -0.0002837300000000 ] - [ -0.0007363300000000, -0.0012839600000000, -0.0005329900000000 ] - [ 0.0000695400000000, -0.0003285500000000, 0.0001003200000000 ] - [ 0.0028312800000000, -0.0046155000000000, -0.0013983700000000 ] - [ -0.0000330100000000, -0.0001226100000000, 0.0000649800000000 ] - [ -0.0165131300000000, 0.0012321900000000, 0.0043655200000000 ] - [ 0.0001241500000000, 0.0000333200000000, 0.0000732600000000 ] - [ 0.0086495900000000, 0.0017554900000000, 0.0046279300000000 ] - [ 0.0000161200000000, 0.0000883900000000, 0.0000517900000000 ] - [ 0.0000235400000000, 0.0055338800000000, -0.0033217800000000 ] - [ -0.0000357600000000, 0.0001200600000000, 0.0000663800000000 ] - [ 0.0119116700000000, -0.0120836300000000, -0.0140267500000000 ] - [ 0.0000756500000000, 0.0000508600000000, 0.0000563100000000 ] - [ -0.0037904100000000, 0.0019954200000000, -0.0031960900000000 ] - [ -0.0000845300000000, -0.0000935000000000, 0.0000648800000000 ] - [ -0.0002643600000000, 0.0009701300000000, 0.0022230300000000 ] - [ -0.0006563400000000, 0.0014471900000000, -0.0004992300000000 ] - [ -0.0001679900000000, 0.0000341300000000, 0.0000457400000000 ] - [ 0.0003152200000000, 0.0006806900000000, 0.0003830500000000 ] - [ 0.0000686800000000, -0.0000903300000000, 0.0000648300000000 ] - [ -0.0006331200000000, -0.0000760200000000, 0.0003212100000000 ] - [ 0.0004531100000000, 0.0008157100000000, -0.0007944200000000 ] - [ 0.0003408200000000, 0.0005234800000000, 0.0003562800000000 ] - [ 0.0001458200000000, -0.0000155900000000, -0.0001559900000000 ] - [ 0.0003068300000000, -0.0006701800000000, 0.0003683500000000 ] - [ 0.0004250100000000, -0.0000696700000000, 0.0001284700000000 ] - [ 0.0015364700000000, 0.0001490800000000, -0.0005139700000000 ] - [ 0.1827467500000000, -0.0674947400000000, 0.0394575300000000 ] - [ -0.0000764600000000, -0.0000465800000000, 0.0002660500000000 ] - [ -0.0059460400000000, -0.0000183100000000, 0.0005662700000000 ] - [ -0.0000040600000000, -0.0000855800000000, 0.0002853800000000 ] - [ 0.0030065800000000, 0.0062372900000000, 0.0004079200000000 ] - [ 0.0000804200000000, 0.0001441800000000, 0.0002756200000000 ] - [ 0.0004722000000000, -0.0000476500000000, -0.0024761800000000 ] - [ 0.0005074400000000, -0.0000482700000000, 0.0005194000000000 ] - [ -0.0001479200000000, 0.0001629300000000, -0.0021028200000000 ] - [ -0.0001448000000000, -0.0002206900000000, 0.0005052400000000 ] - [ 0.0002398100000000, -0.0000864200000000, 0.0056116600000000 ] - [ -0.0000666800000000, -0.0002508500000000, -0.0000944500000000 ] - [ -0.0231428300000000, -0.0070320900000000, -0.0082727700000000 ] - [ -0.0000952400000000, 0.0000020200000000, 0.0000231300000000 ] - [ 0.0173654300000000, 0.0130254500000000, -0.0063702500000000 ] - [ 0.0000469700000000, -0.0000931900000000, 0.0000180900000000 ] - [ -0.0250225400000000, 0.0372668000000000, 0.0170801200000000 ] - [ 0.0000480500000000, 0.0000920200000000, -0.0001236400000000 ] - [ 0.0041868900000000, -0.0076354700000000, -0.0023258500000000 ] - [ 0.0007451600000000, -0.0011562300000000, -0.0000562800000000 ] - [ -0.0001684400000000, 0.0003514000000000, 0.0001718600000000 ] - [ -0.0013088700000000, -0.0000348000000000, -0.0000270100000000 ] - [ -0.0002982300000000, 0.0001829800000000, 0.0001578200000000 ] - [ 0.0004825900000000, 0.0009326800000000, -0.0000363400000000 ]- atom: 49 displacement: [ 0.0049999999997761, -0.0086602540379737, 0.0000000000000000 ] forces: - [ 0.0245435300000000, -0.0222336600000000, 0.0006246600000000 ] - [ 0.0000149200000000, -0.0000291200000000, -0.0005479700000000 ] - [ 0.0000702900000000, 0.0004176000000000, -0.0002224700000000 ] - [ -0.0000328000000000, -0.0000026400000000, -0.0005281600000000 ] - [ -0.0005197000000000, 0.0002033800000000, -0.0002525100000000 ] - [ 0.0000150500000000, 0.0000306600000000, -0.0005358800000000 ] - [ 0.0006655700000000, -0.0000353600000000, -0.0047673700000000 ] - [ 0.0000133500000000, 0.0000290800000000, -0.0004282800000000 ] - [ -0.0002475900000000, -0.0001177700000000, -0.0040205600000000 ] - [ -0.0000374400000000, -0.0000342600000000, -0.0004319900000000 ] - [ 0.0006095900000000, -0.0004770600000000, 0.0072797100000000 ] - [ 0.0000149600000000, -0.0000766200000000, -0.0007075700000000 ] - [ 0.1258677300000000, -0.0229462900000000, 0.0234397600000000 ] - [ 0.0000813600000000, 0.0000003000000000, -0.0001052200000000 ] - [ -0.0014072000000000, 0.0040651100000000, 0.0010861900000000 ] - [ -0.0000333900000000, 0.0000637900000000, -0.0000966000000000 ] - [ 0.0041753000000000, 0.0076143400000000, -0.0032831100000000 ] - [ 0.0000099900000000, 0.0000211900000000, -0.0000981900000000 ] - [ 0.0008254700000000, -0.0000656400000000, -0.0003071800000000 ] - [ 0.0006115700000000, -0.0002303200000000, 0.0002418100000000 ] - [ -0.0003538200000000, 0.0005938500000000, -0.0003137400000000 ] - [ 0.0001547500000000, 0.0001371400000000, 0.0001231400000000 ] - [ 0.0008155200000000, 0.0014192000000000, 0.0003872000000000 ] - [ -0.0000019300000000, 0.0004456300000000, -0.0002601500000000 ] - [ -0.0028978100000000, 0.0044388100000000, 0.0015151700000000 ] - [ -0.0000484800000000, -0.0001136100000000, 0.0000120800000000 ] - [ 0.0168550200000000, -0.0008728900000000, -0.0045388900000000 ] - [ 0.0001200200000000, 0.0000128400000000, 0.0000047500000000 ] - [ -0.0088607300000000, -0.0015931000000000, -0.0045928200000000 ] - [ -0.0001837700000000, 0.0000981800000000, 0.0000226100000000 ] - [ -0.0001243700000000, -0.0053618800000000, 0.0034261500000000 ] - [ -0.0000489700000000, 0.0001110600000000, 0.0000119600000000 ] - [ -0.0114627600000000, 0.0116083000000000, 0.0141431000000000 ] - [ 0.0001718000000000, -0.0001059900000000, 0.0000181600000000 ] - [ 0.0036437200000000, -0.0021786400000000, 0.0032621400000000 ] - [ -0.0000795800000000, -0.0000945500000000, 0.0000118600000000 ] - [ 0.0003781900000000, -0.0007915800000000, -0.0021694800000000 ] - [ 0.0007407100000000, -0.0012188900000000, 0.0005799600000000 ] - [ -0.0000877600000000, -0.0000977700000000, 0.0000219100000000 ] - [ -0.0005627000000000, -0.0007325200000000, -0.0003091700000000 ] - [ 0.0001032700000000, -0.0000986900000000, 0.0000066800000000 ] - [ 0.0008028100000000, -0.0001127000000000, -0.0002477500000000 ] - [ -0.0003418400000000, -0.0009850800000000, 0.0008610100000000 ] - [ -0.0002635600000000, -0.0007658000000000, -0.0002795100000000 ] - [ -0.0003979100000000, 0.0000770700000000, 0.0002215900000000 ] - [ -0.0005531100000000, 0.0007211800000000, -0.0002936700000000 ] - [ -0.0002441000000000, 0.0002564600000000, -0.0000627600000000 ] - [ -0.0013792500000000, 0.0000371100000000, 0.0005938700000000 ] - [ -0.1812750300000000, 0.0715618900000000, -0.0334442600000000 ] - [ -0.0001282400000000, 0.0000473600000000, 0.0004801600000000 ] - [ 0.0061007300000000, -0.0001340100000000, 0.0002000700000000 ] - [ 0.0001025200000000, -0.0000820700000000, 0.0004572800000000 ] - [ -0.0029187500000000, -0.0060919900000000, 0.0003844200000000 ] - [ 0.0000206400000000, 0.0000301600000000, 0.0004712400000000 ] - [ -0.0002842300000000, 0.0000433600000000, 0.0032499000000000 ] - [ -0.0002493600000000, 0.0000445000000000, 0.0002457300000000 ] - [ 0.0000349900000000, 0.0000369600000000, 0.0028830300000000 ] - [ 0.0000347400000000, 0.0003552300000000, 0.0002340900000000 ] - [ -0.0003490400000000, -0.0000909800000000, -0.0049011700000000 ] - [ -0.0000521500000000, 0.0000976200000000, 0.0008600100000000 ] - [ 0.0230598700000000, 0.0069574100000000, 0.0083943500000000 ] - [ -0.0000842400000000, -0.0000001000000000, 0.0000702500000000 ] - [ -0.0171654900000000, -0.0132777000000000, 0.0065220900000000 ] - [ 0.0000485900000000, -0.0000734900000000, 0.0000832400000000 ] - [ 0.0256223400000000, -0.0379254600000000, -0.0174373600000000 ] - [ 0.0000621500000000, 0.0001026100000000, 0.0002413400000000 ] - [ -0.0040418200000000, 0.0076481400000000, 0.0021604700000000 ] - [ -0.0005639200000000, 0.0011635300000000, 0.0001495800000000 ] - [ 0.0000674800000000, -0.0001719300000000, -0.0000384300000000 ] - [ 0.0012173000000000, 0.0002032600000000, 0.0001323500000000 ] - [ 0.0001967400000000, -0.0003604100000000, -0.0000324600000000 ] - [ -0.0005897300000000, -0.0011137400000000, 0.0001395900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0242773800000000, 0.0000000000000000, 0.2933069700000000 ] - [ -0.0002028200000000, 0.0000000000000000, -0.0039662600000000 ] - [ -0.0001845600000000, 0.0002438500000000, 0.0050665300000000 ] - [ 0.0000748800000000, -0.0001325800000000, -0.0034016700000000 ] - [ -0.0001845600000000, -0.0002438500000000, 0.0050665300000000 ] - [ 0.0000748800000000, 0.0001325800000000, -0.0034016700000000 ] - [ -0.0005253000000000, 0.0000000000000000, -0.0031376700000000 ] - [ 0.0002112100000000, 0.0000000000000000, -0.0033064400000000 ] - [ 0.0002987500000000, 0.0006312100000000, -0.0025006200000000 ] - [ -0.0001994600000000, -0.0000722700000000, -0.0033171000000000 ] - [ 0.0002987500000000, -0.0006312100000000, -0.0025006200000000 ] - [ -0.0001994600000000, 0.0000722700000000, -0.0033171000000000 ] - [ 0.0765048300000000, 0.0000000000000000, 0.0683102400000000 ] - [ -0.0006716100000000, 0.0000000000000000, -0.0009174500000000 ] - [ -0.0016665400000000, 0.0022178900000000, 0.0015611300000000 ] - [ 0.0004242800000000, -0.0007335500000000, -0.0007450400000000 ] - [ -0.0016665400000000, -0.0022178900000000, 0.0015611300000000 ] - [ 0.0004242800000000, 0.0007335500000000, -0.0007450400000000 ] - [ 0.0004398600000000, 0.0000000000000000, -0.0010331000000000 ] - [ 0.0086841700000000, 0.0000000000000000, -0.0022616400000000 ] - [ -0.0004381100000000, 0.0007041300000000, -0.0007547800000000 ] - [ 0.0009054000000000, -0.0014248200000000, 0.0007781800000000 ] - [ -0.0004381100000000, -0.0007041300000000, -0.0007547800000000 ] - [ 0.0009054000000000, 0.0014248200000000, 0.0007781800000000 ] - [ 0.0002188300000000, 0.0037036100000000, 0.0026515100000000 ] - [ 0.0002980400000000, -0.0008940400000000, -0.0006302600000000 ] - [ 0.0097471900000000, 0.0084721600000000, 0.0131172500000000 ] - [ 0.0005357900000000, 0.0005751000000000, -0.0008151900000000 ] - [ 0.0022873600000000, 0.0021762600000000, 0.0025362400000000 ] - [ -0.0009559200000000, 0.0001628000000000, -0.0006406600000000 ] - [ 0.0002188300000000, -0.0037036100000000, 0.0026515100000000 ] - [ 0.0002980400000000, 0.0008940400000000, -0.0006302600000000 ] - [ 0.0097471900000000, -0.0084721600000000, 0.0131172500000000 ] - [ 0.0005357900000000, -0.0005751000000000, -0.0008151900000000 ] - [ 0.0022873600000000, -0.0021762600000000, 0.0025362400000000 ] - [ -0.0009559200000000, -0.0001628000000000, -0.0006406600000000 ] - [ -0.0047554800000000, 0.0094454000000000, 0.0004213700000000 ] - [ -0.0000386600000000, 0.0004678000000000, -0.0009009500000000 ] - [ 0.0007855300000000, 0.0013027300000000, 0.0006332600000000 ] - [ -0.0006892000000000, -0.0008356700000000, -0.0006479600000000 ] - [ -0.0015794400000000, -0.0000660300000000, 0.0006093600000000 ] - [ 0.0009409300000000, -0.0001755500000000, -0.0005980500000000 ] - [ -0.0047554800000000, -0.0094454000000000, 0.0004213700000000 ] - [ -0.0000386600000000, -0.0004678000000000, -0.0009009500000000 ] - [ 0.0007855300000000, -0.0013027300000000, 0.0006332600000000 ] - [ -0.0006892000000000, 0.0008356700000000, -0.0006479600000000 ] - [ -0.0015794400000000, 0.0000660300000000, 0.0006093600000000 ] - [ 0.0009409300000000, 0.0001755500000000, -0.0005980500000000 ] - [ -0.0724302700000000, 0.0000000000000000, -0.4342392900000000 ] - [ 0.0000969300000000, 0.0000000000000000, 0.0035048800000000 ] - [ 0.0002527400000000, -0.0002157800000000, -0.0053423500000000 ] - [ -0.0000411100000000, 0.0000827700000000, 0.0029320300000000 ] - [ 0.0002527400000000, 0.0002157800000000, -0.0053423500000000 ] - [ -0.0000411100000000, -0.0000827700000000, 0.0029320300000000 ] - [ 0.0003690100000000, 0.0000000000000000, 0.0027168200000000 ] - [ -0.0056073100000000, 0.0000000000000000, 0.0027059400000000 ] - [ -0.0001820000000000, -0.0003839700000000, 0.0023104200000000 ] - [ 0.0024390300000000, 0.0047252900000000, 0.0023145900000000 ] - [ -0.0001820000000000, 0.0003839700000000, 0.0023104200000000 ] - [ 0.0024390300000000, -0.0047252900000000, 0.0023145900000000 ] - [ 0.0190992800000000, 0.0000000000000000, -0.0023937600000000 ] - [ -0.0001800700000000, 0.0000000000000000, 0.0024359900000000 ] - [ -0.0113659300000000, -0.0150647400000000, -0.0027242200000000 ] - [ 0.0001254900000000, 0.0000340800000000, 0.0024793900000000 ] - [ -0.0113659300000000, 0.0150647400000000, -0.0027242200000000 ] - [ 0.0001254900000000, -0.0000340800000000, 0.0024793900000000 ] - [ 0.0040287600000000, 0.0000000000000000, 0.0484967600000000 ] - [ -0.0000420700000000, 0.0000000000000000, 0.0031944100000000 ] - [ 0.0000340700000000, 0.0000199200000000, -0.0035528200000000 ] - [ -0.0000205200000000, 0.0001628900000000, 0.0024522200000000 ] - [ 0.0000340700000000, -0.0000199200000000, -0.0035528200000000 ] - [ -0.0000205200000000, -0.0001628900000000, 0.0024522200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0235830200000000, 0.0000000000000000, -0.2698616400000000 ] - [ 0.0002112900000000, 0.0000000000000000, 0.0030905800000000 ] - [ 0.0001770700000000, -0.0002341100000000, -0.0059192900000000 ] - [ -0.0000784000000000, 0.0001384400000000, 0.0025333500000000 ] - [ 0.0001770700000000, 0.0002341100000000, -0.0059192900000000 ] - [ -0.0000784000000000, -0.0001384400000000, 0.0025333500000000 ] - [ 0.0005339300000000, 0.0000000000000000, 0.0022152000000000 ] - [ -0.0002184300000000, 0.0000000000000000, 0.0024381100000000 ] - [ -0.0003022500000000, -0.0006458500000000, 0.0016215100000000 ] - [ 0.0002024300000000, 0.0000654200000000, 0.0024499000000000 ] - [ -0.0003022500000000, 0.0006458500000000, 0.0016215100000000 ] - [ 0.0002024300000000, -0.0000654200000000, 0.0024499000000000 ] - [ -0.0771089200000000, 0.0000000000000000, -0.0667075700000000 ] - [ 0.0008105400000000, 0.0000000000000000, 0.0007611500000000 ] - [ 0.0015823200000000, -0.0020759200000000, -0.0016982600000000 ] - [ -0.0004877800000000, 0.0008432000000000, 0.0005864400000000 ] - [ 0.0015823200000000, 0.0020759200000000, -0.0016982600000000 ] - [ -0.0004877800000000, -0.0008432000000000, 0.0005864400000000 ] - [ -0.0005666000000000, 0.0000000000000000, 0.0008801700000000 ] - [ -0.0088295900000000, 0.0000000000000000, 0.0021047500000000 ] - [ 0.0005105300000000, -0.0008287100000000, 0.0006014300000000 ] - [ -0.0008379600000000, 0.0013049200000000, -0.0009361900000000 ] - [ 0.0005105300000000, 0.0008287100000000, 0.0006014300000000 ] - [ -0.0008379600000000, -0.0013049200000000, -0.0009361900000000 ] - [ -0.0003059900000000, -0.0038788800000000, -0.0025324700000000 ] - [ -0.0003887500000000, 0.0006705300000000, 0.0007104200000000 ] - [ -0.0094011700000000, -0.0081879600000000, -0.0131102100000000 ] - [ -0.0002865000000000, -0.0005221800000000, 0.0008861800000000 ] - [ -0.0024506100000000, -0.0019834700000000, -0.0024364200000000 ] - [ 0.0007907800000000, 0.0000259200000000, 0.0007143000000000 ] - [ -0.0003059900000000, 0.0038788800000000, -0.0025324700000000 ] - [ -0.0003887500000000, -0.0006705300000000, 0.0007104200000000 ] - [ -0.0094011700000000, 0.0081879600000000, -0.0131102100000000 ] - [ -0.0002865000000000, 0.0005221800000000, 0.0008861800000000 ] - [ -0.0024506100000000, 0.0019834700000000, -0.0024364200000000 ] - [ 0.0007907800000000, -0.0000259200000000, 0.0007143000000000 ] - [ 0.0048685100000000, -0.0092532500000000, -0.0003634100000000 ] - [ 0.0001220800000000, -0.0002350200000000, 0.0009827100000000 ] - [ -0.0010335600000000, -0.0013543000000000, -0.0005631700000000 ] - [ 0.0004380500000000, 0.0007783500000000, 0.0007164000000000 ] - [ 0.0017428600000000, -0.0001240400000000, -0.0005397500000000 ] - [ -0.0007727900000000, -0.0000128500000000, 0.0006697800000000 ] - [ 0.0048685100000000, 0.0092532500000000, -0.0003634100000000 ] - [ 0.0001220800000000, 0.0002350200000000, 0.0009827100000000 ] - [ -0.0010335600000000, 0.0013543000000000, -0.0005631700000000 ] - [ 0.0004380500000000, -0.0007783500000000, 0.0007164000000000 ] - [ 0.0017428600000000, 0.0001240400000000, -0.0005397500000000 ] - [ -0.0007727900000000, 0.0000128500000000, 0.0006697800000000 ] - [ 0.0733257100000000, 0.0000000000000000, 0.4081395300000000 ] - [ -0.0003199000000000, 0.0000000000000000, -0.0027230300000000 ] - [ -0.0001120600000000, 0.0000146800000000, 0.0060949400000000 ] - [ 0.0001223700000000, -0.0002326700000000, -0.0021883700000000 ] - [ -0.0001120600000000, -0.0000146800000000, 0.0060949400000000 ] - [ 0.0001223700000000, 0.0002326700000000, -0.0021883700000000 ] - [ -0.0001618400000000, 0.0000000000000000, -0.0019074200000000 ] - [ 0.0058226900000000, 0.0000000000000000, -0.0019426600000000 ] - [ 0.0000841100000000, 0.0005722900000000, -0.0015375500000000 ] - [ -0.0025325300000000, -0.0045723300000000, -0.0015660500000000 ] - [ 0.0000841100000000, -0.0005722900000000, -0.0015375500000000 ] - [ -0.0025325300000000, 0.0045723300000000, -0.0015660500000000 ] - [ -0.0190818400000000, 0.0000000000000000, 0.0026040700000000 ] - [ 0.0000337300000000, 0.0000000000000000, -0.0023493200000000 ] - [ 0.0114418200000000, 0.0147978000000000, 0.0029477400000000 ] - [ -0.0000278700000000, -0.0002178100000000, -0.0023548700000000 ] - [ 0.0114418200000000, -0.0147978000000000, 0.0029477400000000 ] - [ -0.0000278700000000, 0.0002178100000000, -0.0023548700000000 ] - [ -0.0039058100000000, 0.0000000000000000, -0.0478565400000000 ] - [ 0.0001980100000000, 0.0000000000000000, -0.0031094800000000 ] - [ -0.0001393400000000, 0.0001721700000000, 0.0036561300000000 ] - [ -0.0000883700000000, 0.0000348800000000, -0.0023131500000000 ] - [ -0.0001393400000000, -0.0001721700000000, 0.0036561300000000 ] - [ -0.0000883700000000, -0.0000348800000000, -0.0023131500000000 ]- atom: 61 displacement: [ -0.0049999999997761, 0.0086602540379737, 0.0000000000000000 ] forces: - [ -0.0013974400000000, -0.0003467200000000, 0.0035996800000000 ] - [ -0.0000003000000000, -0.0000028500000000, -0.0005161100000000 ] - [ 0.0009977200000000, 0.0019219700000000, 0.0046826600000000 ] - [ 0.0000049700000000, -0.0000043300000000, -0.0005539500000000 ] - [ -0.0014456900000000, 0.0037307800000000, -0.0097373900000000 ] - [ -0.0000177200000000, -0.0000007200000000, -0.0001880200000000 ] - [ -0.0068304100000000, 0.0164181800000000, -0.0013049300000000 ] - [ -0.0000013700000000, 0.0000144100000000, -0.0004148200000000 ] - [ 0.0001618300000000, -0.0003810700000000, -0.0003635400000000 ] - [ 0.0000154300000000, 0.0000062500000000, -0.0004242000000000 ] - [ 0.0001968500000000, -0.0003032400000000, -0.0003565200000000 ] - [ 0.0000041400000000, 0.0000036100000000, -0.0004571500000000 ] - [ 0.0099759300000000, 0.0163383000000000, 0.0038684800000000 ] - [ 0.0000408700000000, 0.0000005600000000, -0.0000707500000000 ] - [ 0.0026351900000000, -0.0051333600000000, -0.0019469500000000 ] - [ -0.0000103200000000, 0.0000163000000000, -0.0000702000000000 ] - [ -0.0070067100000000, -0.0073547900000000, 0.0053442000000000 ] - [ -0.0000750800000000, -0.0001331300000000, -0.0000910700000000 ] - [ -0.0004156200000000, 0.0000278600000000, -0.0009497700000000 ] - [ -0.0008142400000000, 0.0000699900000000, 0.0002658200000000 ] - [ -0.0000071400000000, -0.0004004100000000, -0.0001690600000000 ] - [ 0.0005008100000000, -0.0008257100000000, 0.0002984500000000 ] - [ 0.0000335300000000, -0.0002873600000000, 0.0000391400000000 ] - [ -0.0007959700000000, -0.0013645800000000, -0.0007763400000000 ] - [ -0.1418440100000000, 0.2127431600000000, 0.0918808700000000 ] - [ -0.0000857700000000, -0.0000375300000000, 0.0000282300000000 ] - [ 0.0017031100000000, 0.0041148400000000, -0.0022028100000000 ] - [ 0.0001415200000000, 0.0000602000000000, 0.0000395800000000 ] - [ -0.0054161600000000, 0.0010430000000000, -0.0022860800000000 ] - [ -0.0001343200000000, 0.0000975200000000, 0.0000388100000000 ] - [ 0.0375910700000000, 0.1253753800000000, -0.0350352200000000 ] - [ -0.0000216300000000, 0.0001494200000000, 0.0000391900000000 ] - [ 0.0029986100000000, -0.0034830300000000, -0.0010583800000000 ] - [ 0.0001487000000000, -0.0000603600000000, 0.0000383300000000 ] - [ 0.0095686300000000, 0.0002883300000000, 0.0034973000000000 ] - [ -0.0000021600000000, -0.0000929600000000, 0.0000317700000000 ] - [ 0.0003858700000000, -0.0006045600000000, 0.0002920900000000 ] - [ 0.0002849200000000, 0.0000329900000000, -0.0000957600000000 ] - [ 0.0003273200000000, 0.0007954000000000, 0.0003132000000000 ] - [ -0.0000837900000000, 0.0003872200000000, -0.0003858600000000 ] - [ 0.0018028900000000, -0.0001915500000000, -0.0005599200000000 ] - [ 0.0003909300000000, -0.0002793800000000, 0.0002411800000000 ] - [ 0.0004075300000000, 0.0005934600000000, 0.0002947600000000 ] - [ 0.0001157800000000, -0.0000040900000000, 0.0000653300000000 ] - [ -0.0011242300000000, 0.0015305000000000, -0.0004544300000000 ] - [ -0.0006990600000000, 0.0009466300000000, 0.0007470200000000 ] - [ -0.0008727100000000, 0.0000315200000000, 0.0003542800000000 ] - [ -0.0001036800000000, 0.0000842500000000, 0.0000276300000000 ] - [ -0.0231754400000000, -0.0069210400000000, -0.0091728800000000 ] - [ -0.0001087100000000, 0.0000018900000000, 0.0004312300000000 ] - [ 0.0172985900000000, 0.0192559100000000, -0.0110460600000000 ] - [ 0.0000478600000000, -0.0000726700000000, 0.0004516900000000 ] - [ -0.0200953800000000, 0.0409022700000000, 0.0191164300000000 ] - [ 0.0000587700000000, 0.0000889700000000, 0.0002279900000000 ] - [ 0.0042120000000000, -0.0076605500000000, 0.0025224300000000 ] - [ 0.0007655900000000, -0.0011620100000000, 0.0003269600000000 ] - [ -0.0001760900000000, 0.0004500800000000, 0.0002938800000000 ] - [ -0.0013117100000000, 0.0001909400000000, 0.0003393800000000 ] - [ -0.0002179500000000, 0.0002301700000000, 0.0003569800000000 ] - [ 0.0006837800000000, 0.0010488100000000, 0.0004590700000000 ] - [ 0.1239024600000000, -0.4158285500000000, -0.0605662200000000 ] - [ -0.0000576800000000, -0.0000677100000000, 0.0000436300000000 ] - [ -0.0076571200000000, -0.0003330000000000, 0.0002376100000000 ] - [ -0.0000263700000000, -0.0000835500000000, 0.0000556500000000 ] - [ 0.0041378000000000, 0.0056970800000000, 0.0000063900000000 ] - [ 0.0000942600000000, 0.0001564300000000, 0.0000725200000000 ] - [ 0.0001275600000000, -0.0000315000000000, -0.0023729100000000 ] - [ 0.0001162300000000, -0.0000293800000000, 0.0002253200000000 ] - [ -0.0000811800000000, -0.0002023700000000, -0.0027612600000000 ] - [ -0.0000770800000000, -0.0000607500000000, 0.0002842400000000 ] - [ 0.0000961100000000, -0.0005808400000000, 0.0052959300000000 ] - [ 0.0002151000000000, -0.0005189200000000, -0.0003867300000000 ]- atom: 61 displacement: [ 0.0049999999997761, -0.0086602540379737, 0.0000000000000000 ] forces: - [ 0.0013881700000000, 0.0003547100000000, -0.0044569600000000 ] - [ 0.0000083000000000, 0.0000023100000000, -0.0003500300000000 ] - [ -0.0009871400000000, -0.0018842000000000, -0.0054934700000000 ] - [ -0.0000085200000000, 0.0000085000000000, -0.0003097100000000 ] - [ 0.0014556300000000, -0.0037520500000000, 0.0089046600000000 ] - [ 0.0000134600000000, -0.0000051500000000, -0.0006710800000000 ] - [ 0.0067730900000000, -0.0162799300000000, 0.0001313500000000 ] - [ -0.0000062600000000, -0.0000149000000000, -0.0004549800000000 ] - [ -0.0001558700000000, 0.0003748300000000, -0.0005150700000000 ] - [ -0.0000125500000000, -0.0000118900000000, -0.0004328300000000 ] - [ -0.0001946800000000, 0.0003053000000000, -0.0005237400000000 ] - [ -0.0000003100000000, 0.0000023900000000, -0.0004198300000000 ] - [ -0.0095607700000000, -0.0164989000000000, -0.0038135100000000 ] - [ 0.0000977300000000, -0.0000015500000000, -0.0000848100000000 ] - [ -0.0026464300000000, 0.0052282900000000, 0.0017471700000000 ] - [ -0.0000580100000000, 0.0001007300000000, -0.0000846600000000 ] - [ 0.0069856800000000, 0.0072355900000000, -0.0055324000000000 ] - [ 0.0000026100000000, 0.0000072100000000, -0.0000608200000000 ] - [ 0.0003159600000000, -0.0000344200000000, 0.0008055500000000 ] - [ 0.0006663100000000, -0.0000702700000000, -0.0004210200000000 ] - [ 0.0000865000000000, 0.0002635100000000, 0.0000228700000000 ] - [ -0.0004301300000000, 0.0007039100000000, -0.0004513000000000 ] - [ 0.0000398200000000, 0.0004107500000000, -0.0001866500000000 ] - [ 0.0008686000000000, 0.0014900300000000, 0.0006237100000000 ] - [ 0.1318808800000000, -0.1965238100000000, -0.0828326400000000 ] - [ 0.0000046500000000, -0.0001993800000000, 0.0000464900000000 ] - [ -0.0014598100000000, -0.0040722700000000, 0.0022808100000000 ] - [ 0.0001048600000000, -0.0000111800000000, 0.0000343200000000 ] - [ 0.0052031700000000, -0.0008544200000000, 0.0023395100000000 ] - [ -0.0000391900000000, 0.0000889400000000, 0.0000316200000000 ] - [ -0.0409198800000000, -0.1264265400000000, 0.0367201200000000 ] - [ -0.0000619700000000, 0.0000835300000000, 0.0000363300000000 ] - [ -0.0027602100000000, 0.0034278500000000, 0.0011262100000000 ] - [ 0.0001017600000000, 0.0000005500000000, 0.0000308200000000 ] - [ -0.0097495000000000, -0.0004816100000000, -0.0034372600000000 ] - [ -0.0001644700000000, -0.0000953200000000, 0.0000426100000000 ] - [ -0.0003094500000000, 0.0008474500000000, -0.0002201800000000 ] - [ -0.0002046900000000, 0.0002005800000000, 0.0001730600000000 ] - [ -0.0005713600000000, -0.0008430300000000, -0.0002425400000000 ] - [ -0.0001730200000000, -0.0004607300000000, 0.0004591000000000 ] - [ -0.0016429000000000, 0.0000033700000000, 0.0006342800000000 ] - [ -0.0002229900000000, 0.0000890200000000, -0.0001625600000000 ] - [ -0.0003251700000000, -0.0008285700000000, -0.0002201600000000 ] - [ -0.0000338000000000, -0.0002297900000000, 0.0000117200000000 ] - [ 0.0008776100000000, -0.0014798000000000, 0.0005236300000000 ] - [ 0.0004401600000000, -0.0008725800000000, -0.0006611500000000 ] - [ 0.0010389400000000, 0.0001553000000000, -0.0002805400000000 ] - [ 0.0002720800000000, 0.0001027500000000, 0.0000472400000000 ] - [ 0.0230180200000000, 0.0070667200000000, 0.0099159100000000 ] - [ -0.0001027900000000, -0.0000010100000000, 0.0003300100000000 ] - [ -0.0172298700000000, -0.0192773700000000, 0.0117561200000000 ] - [ 0.0000522800000000, -0.0000969700000000, 0.0003002900000000 ] - [ 0.0199576400000000, -0.0403915300000000, -0.0181454300000000 ] - [ 0.0000423200000000, 0.0000839600000000, 0.0005243500000000 ] - [ -0.0040132700000000, 0.0076227200000000, -0.0014425900000000 ] - [ -0.0005401000000000, 0.0011572100000000, 0.0004491600000000 ] - [ 0.0000554800000000, -0.0002513000000000, 0.0004760300000000 ] - [ 0.0012157600000000, -0.0000251700000000, 0.0004038200000000 ] - [ 0.0001125200000000, -0.0004114600000000, 0.0004087600000000 ] - [ -0.0007856700000000, -0.0012339000000000, 0.0003076900000000 ] - [ -0.1110453200000000, 0.4000935100000000, 0.0497165100000000 ] - [ -0.0001201400000000, 0.0000687600000000, 0.0000583000000000 ] - [ 0.0077476600000000, 0.0001891400000000, -0.0001075900000000 ] - [ 0.0001235000000000, -0.0000843300000000, 0.0000558000000000 ] - [ -0.0040158200000000, -0.0055176800000000, 0.0001363300000000 ] - [ 0.0000205900000000, 0.0000428700000000, 0.0000585000000000 ] - [ 0.0000684200000000, 0.0000268600000000, 0.0024831700000000 ] - [ 0.0000563100000000, 0.0000284400000000, -0.0001185400000000 ] - [ -0.0000226400000000, 0.0003702900000000, 0.0028515100000000 ] - [ -0.0000177700000000, 0.0002485700000000, -0.0001677400000000 ] - [ -0.0001973000000000, 0.0004045200000000, -0.0051911000000000 ] - [ -0.0003067300000000, 0.0003320300000000, 0.0004874600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011742400000000, 0.0000000000000000, -0.0029755500000000 ] - [ 0.0000485300000000, 0.0000000000000000, -0.0031394500000000 ] - [ 0.0006294700000000, 0.0009405700000000, -0.0029357900000000 ] - [ -0.0000183100000000, -0.0002636900000000, -0.0031382200000000 ] - [ 0.0006294700000000, -0.0009405700000000, -0.0029357900000000 ] - [ -0.0000183100000000, 0.0002636900000000, -0.0031382200000000 ] - [ 0.0059960200000000, 0.0000000000000000, -0.0186889900000000 ] - [ 0.0002105300000000, 0.0000000000000000, -0.0037655800000000 ] - [ 0.0000652700000000, -0.0001498000000000, 0.0045948500000000 ] - [ -0.0000689000000000, 0.0001203400000000, -0.0032176700000000 ] - [ 0.0000652700000000, 0.0001498000000000, 0.0045948500000000 ] - [ -0.0000689000000000, -0.0001203400000000, -0.0032176700000000 ] - [ -0.0086436700000000, 0.0000000000000000, 0.0125780600000000 ] - [ -0.0006400000000000, 0.0000000000000000, -0.0008405500000000 ] - [ -0.0034460300000000, 0.0014484500000000, 0.0027406500000000 ] - [ 0.0004010300000000, -0.0006732400000000, -0.0007257100000000 ] - [ -0.0034460300000000, -0.0014484500000000, 0.0027406500000000 ] - [ 0.0004010300000000, 0.0006732400000000, -0.0007257100000000 ] - [ 0.0093278900000000, 0.0000000000000000, 0.0002936800000000 ] - [ 0.0003011500000000, 0.0000000000000000, -0.0010486500000000 ] - [ 0.0007530900000000, -0.0013834100000000, 0.0003639900000000 ] - [ -0.0004171400000000, 0.0007222900000000, -0.0006675100000000 ] - [ 0.0007530900000000, 0.0013834100000000, 0.0003639900000000 ] - [ -0.0004171400000000, -0.0007222900000000, -0.0006675100000000 ] - [ -0.0528276700000000, 0.0572863500000000, 0.0610301100000000 ] - [ 0.0002107700000000, -0.0007292900000000, -0.0007270200000000 ] - [ -0.0010434100000000, -0.0024402400000000, 0.0018253700000000 ] - [ 0.0005910100000000, 0.0006889900000000, -0.0006029100000000 ] - [ 0.0026019200000000, -0.0005393600000000, 0.0018444400000000 ] - [ -0.0008783600000000, 0.0001677900000000, -0.0005974100000000 ] - [ -0.0528276700000000, -0.0572863500000000, 0.0610301100000000 ] - [ 0.0002107700000000, 0.0007292900000000, -0.0007270200000000 ] - [ -0.0010434100000000, 0.0024402400000000, 0.0018253700000000 ] - [ 0.0005910100000000, -0.0006889900000000, -0.0006029100000000 ] - [ 0.0026019200000000, 0.0005393600000000, 0.0018444400000000 ] - [ -0.0008783600000000, -0.0001677900000000, -0.0005974100000000 ] - [ -0.0002907100000000, 0.0009094600000000, -0.0005621000000000 ] - [ 0.0006397700000000, -0.0012284200000000, 0.0006490500000000 ] - [ -0.0003322800000000, -0.0002555100000000, -0.0009132500000000 ] - [ -0.0042249300000000, -0.0066726400000000, -0.0020041200000000 ] - [ 0.0009629000000000, -0.0001369600000000, -0.0005794100000000 ] - [ -0.0013709200000000, -0.0001081800000000, 0.0006750000000000 ] - [ -0.0002907100000000, -0.0009094600000000, -0.0005621000000000 ] - [ 0.0006397700000000, 0.0012284200000000, 0.0006490500000000 ] - [ -0.0003322800000000, 0.0002555100000000, -0.0009132500000000 ] - [ -0.0042249300000000, 0.0066726400000000, -0.0020041200000000 ] - [ 0.0009629000000000, 0.0001369600000000, -0.0005794100000000 ] - [ -0.0013709200000000, 0.0001081800000000, 0.0006750000000000 ] - [ 0.0165031900000000, 0.0000000000000000, -0.0021698200000000 ] - [ -0.0000494600000000, 0.0000000000000000, 0.0027686000000000 ] - [ -0.0063521400000000, -0.0162327300000000, -0.0024988300000000 ] - [ 0.0000041100000000, 0.0001625500000000, 0.0027732300000000 ] - [ -0.0063521400000000, 0.0162327300000000, -0.0024988300000000 ] - [ 0.0000041100000000, -0.0001625500000000, 0.0027732300000000 ] - [ -0.0043757500000000, 0.0000000000000000, 0.0479442300000000 ] - [ -0.0000853800000000, 0.0000000000000000, 0.0035363600000000 ] - [ -0.0001452400000000, 0.0002436100000000, -0.0032182800000000 ] - [ 0.0000337900000000, -0.0000712500000000, 0.0027440200000000 ] - [ -0.0001452400000000, -0.0002436100000000, -0.0032182800000000 ] - [ 0.0000337900000000, 0.0000712500000000, 0.0027440200000000 ] - [ 0.1105037200000000, 0.0000000000000000, -0.1571532800000000 ] - [ -0.0000597600000000, 0.0000000000000000, 0.0028117000000000 ] - [ 0.0002349800000000, -0.0001145700000000, -0.0050841400000000 ] - [ 0.0000483300000000, -0.0000990200000000, 0.0023301100000000 ] - [ 0.0002349800000000, 0.0001145700000000, -0.0050841400000000 ] - [ 0.0000483300000000, 0.0000990200000000, 0.0023301100000000 ] - [ 0.0004617400000000, 0.0000000000000000, 0.0018747300000000 ] - [ -0.0047568000000000, 0.0000000000000000, 0.0018544500000000 ] - [ -0.0002879500000000, -0.0002744200000000, 0.0019815600000000 ] - [ 0.0027437000000000, 0.0044911500000000, 0.0019800100000000 ] - [ -0.0002879500000000, 0.0002744200000000, 0.0019815600000000 ] - [ 0.0027437000000000, -0.0044911500000000, 0.0019800100000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011505600000000, 0.0000000000000000, 0.0021372200000000 ] - [ -0.0000421100000000, 0.0000000000000000, 0.0022820000000000 ] - [ -0.0006158100000000, -0.0008905100000000, 0.0021232500000000 ] - [ 0.0000152500000000, 0.0002729700000000, 0.0022949400000000 ] - [ -0.0006158100000000, 0.0008905100000000, 0.0021232500000000 ] - [ 0.0000152500000000, -0.0002729700000000, 0.0022949400000000 ] - [ -0.0061156900000000, 0.0000000000000000, 0.0173613100000000 ] - [ -0.0002185000000000, 0.0000000000000000, 0.0029137600000000 ] - [ -0.0000642400000000, 0.0001457800000000, -0.0055086000000000 ] - [ 0.0000729900000000, -0.0001277800000000, 0.0023781700000000 ] - [ -0.0000642400000000, -0.0001457800000000, -0.0055086000000000 ] - [ 0.0000729900000000, 0.0001277800000000, 0.0023781700000000 ] - [ 0.0091064800000000, 0.0000000000000000, -0.0126798700000000 ] - [ 0.0007855000000000, 0.0000000000000000, 0.0006923500000000 ] - [ 0.0034110400000000, -0.0013420200000000, -0.0029326100000000 ] - [ -0.0004702500000000, 0.0007922800000000, 0.0005730800000000 ] - [ 0.0034110400000000, 0.0013420200000000, -0.0029326100000000 ] - [ -0.0004702500000000, -0.0007922800000000, 0.0005730800000000 ] - [ -0.0095338500000000, 0.0000000000000000, -0.0004878800000000 ] - [ -0.0004687500000000, 0.0000000000000000, 0.0008944200000000 ] - [ -0.0006909600000000, 0.0012766900000000, -0.0005243900000000 ] - [ 0.0004904400000000, -0.0008489400000000, 0.0005194100000000 ] - [ -0.0006909600000000, -0.0012766900000000, -0.0005243900000000 ] - [ 0.0004904400000000, 0.0008489400000000, 0.0005194100000000 ] - [ 0.0519752200000000, -0.0563131300000000, -0.0628344700000000 ] - [ -0.0003039600000000, 0.0005117500000000, 0.0008148200000000 ] - [ 0.0012912400000000, 0.0024956700000000, -0.0017622800000000 ] - [ -0.0003468900000000, -0.0006430400000000, 0.0006801700000000 ] - [ -0.0028138400000000, 0.0007322800000000, -0.0017928500000000 ] - [ 0.0007211100000000, 0.0000204700000000, 0.0006767100000000 ] - [ 0.0519752200000000, 0.0563131300000000, -0.0628344700000000 ] - [ -0.0003039600000000, -0.0005117500000000, 0.0008148200000000 ] - [ 0.0012912400000000, -0.0024956700000000, -0.0017622800000000 ] - [ -0.0003468900000000, 0.0006430400000000, 0.0006801700000000 ] - [ -0.0028138400000000, -0.0007322800000000, -0.0017928500000000 ] - [ 0.0007211100000000, -0.0000204700000000, 0.0006767100000000 ] - [ 0.0003722600000000, -0.0006748400000000, 0.0006402100000000 ] - [ -0.0005588700000000, 0.0014687600000000, -0.0005769300000000 ] - [ 0.0000931900000000, 0.0002169900000000, 0.0009816700000000 ] - [ 0.0040219600000000, 0.0066920900000000, 0.0020857800000000 ] - [ -0.0008016400000000, -0.0000501000000000, 0.0006579800000000 ] - [ 0.0015463100000000, -0.0000789500000000, -0.0006083300000000 ] - [ 0.0003722600000000, 0.0006748400000000, 0.0006402100000000 ] - [ -0.0005588700000000, -0.0014687600000000, -0.0005769300000000 ] - [ 0.0000931900000000, -0.0002169900000000, 0.0009816700000000 ] - [ 0.0040219600000000, -0.0066920900000000, 0.0020857800000000 ] - [ -0.0008016400000000, 0.0000501000000000, 0.0006579800000000 ] - [ 0.0015463100000000, 0.0000789500000000, -0.0006083300000000 ] - [ -0.0168209900000000, 0.0000000000000000, 0.0028105300000000 ] - [ -0.0001744900000000, 0.0000000000000000, -0.0019958900000000 ] - [ 0.0065472300000000, 0.0161732900000000, 0.0031646400000000 ] - [ 0.0000777000000000, -0.0003172500000000, -0.0020506000000000 ] - [ 0.0065472300000000, -0.0161732900000000, 0.0031646400000000 ] - [ 0.0000777000000000, 0.0003172500000000, -0.0020506000000000 ] - [ 0.0046272100000000, 0.0000000000000000, -0.0484053800000000 ] - [ 0.0003223600000000, 0.0000000000000000, -0.0027758700000000 ] - [ 0.0000485200000000, -0.0000733700000000, 0.0040086200000000 ] - [ -0.0001253100000000, 0.0002335700000000, -0.0020237600000000 ] - [ 0.0000485200000000, 0.0000733700000000, 0.0040086200000000 ] - [ -0.0001253100000000, -0.0002335700000000, -0.0020237600000000 ] - [ -0.1094891800000000, 0.0000000000000000, 0.1630735000000000 ] - [ -0.0000796400000000, 0.0000000000000000, -0.0027479900000000 ] - [ -0.0001191100000000, -0.0000447100000000, 0.0052442800000000 ] - [ 0.0000514700000000, -0.0000902700000000, -0.0022198000000000 ] - [ -0.0001191100000000, 0.0000447100000000, 0.0052442800000000 ] - [ 0.0000514700000000, 0.0000902700000000, -0.0022198000000000 ] - [ -0.0002563300000000, 0.0000000000000000, -0.0017842500000000 ] - [ 0.0049623300000000, 0.0000000000000000, -0.0017777800000000 ] - [ 0.0001733600000000, 0.0004608600000000, -0.0018954300000000 ] - [ -0.0028758600000000, -0.0043543400000000, -0.0018687600000000 ] - [ 0.0001733600000000, -0.0004608600000000, -0.0018954300000000 ] - [ -0.0028758600000000, 0.0043543400000000, -0.0018687600000000 ]