# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c41b4431-2dc9-4a11-bd07-94083b882890/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 Ba3Lu(BO3)3 / P6_3cm (185) / materials id 14386](https://mdr.nims.go.jp/datasets/ecfff068-bfb5-4385-b978-c51ffae235ea) ## 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, 1 ]primitive_cell: lattice: - [ 9.362939230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.681469610000000, 8.108543230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.322930249999999 ] # c points: - symbol: B # 1 coordinates: [ 0.660199820000000, 0.660199820000000, 0.422485740000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.660199820000000, 0.922485740000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.660199820000000, 0.000000000000000, 0.922485740000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.339800180000000, 0.000000000000000, 0.422485740000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.339800180000000, 0.422485740000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.339800180000000, 0.339800180000000, 0.922485740000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.667209960000000, 0.667209960000000, 0.249460300000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.667209960000000, 0.749460300000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.667209960000000, 0.000000000000000, 0.749460300000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.332790040000000, 0.000000000000000, 0.249460300000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.332790040000000, 0.249460300000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.332790040000000, 0.332790040000000, 0.749460300000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.673252140000000, 0.673252140000000, 0.073514950000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.000000000000000, 0.673252140000000, 0.573514950000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.673252140000000, 0.000000000000000, 0.573514950000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.326747860000000, 0.000000000000000, 0.073514950000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.000000000000000, 0.326747860000000, 0.073514950000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.326747860000000, 0.326747860000000, 0.573514950000000 ] mass: 10.811000 - symbol: O # 19 coordinates: [ 0.807590000000000, 0.807590000000000, 0.432702020000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.807590000000000, 0.932702020000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.807590000000000, 0.000000000000000, 0.932702020000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.192410000000000, 0.000000000000000, 0.432702020000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.192410000000000, 0.432702020000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.192410000000000, 0.192410000000000, 0.932702020000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.661101870000000, 0.148472350000000, 0.917494140000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.851527650000000, 0.512629500000000, 0.917494140000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.487370500000000, 0.338898130000000, 0.917494140000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.512629500000000, 0.661101870000000, 0.417494140000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.338898130000000, 0.851527650000000, 0.417494140000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.148472350000000, 0.487370500000000, 0.417494140000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.661101870000000, 0.512629500000000, 0.417494140000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.148472350000000, 0.661101870000000, 0.917494140000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.512629500000000, 0.851527650000000, 0.917494140000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.487370500000000, 0.148472350000000, 0.417494140000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.851527650000000, 0.338898130000000, 0.417494140000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.338898130000000, 0.487370500000000, 0.917494140000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.518734700000000, 0.518734700000000, 0.249283160000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.518734700000000, 0.749283160000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.518734700000000, 0.000000000000000, 0.749283160000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.481265300000000, 0.000000000000000, 0.249283160000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.481265300000000, 0.249283160000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.481265300000000, 0.481265300000000, 0.749283160000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.815608350000000, 0.148476850000000, 0.749934550000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.851523150000000, 0.667131480000000, 0.749934550000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.332868520000000, 0.184391650000000, 0.749934550000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.667131480000000, 0.815608350000000, 0.249934550000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.184391650000000, 0.851523150000000, 0.249934550000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.148476850000000, 0.332868520000000, 0.249934550000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.815608350000000, 0.667131480000000, 0.249934550000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.148476850000000, 0.815608350000000, 0.749934550000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.667131480000000, 0.851523150000000, 0.749934550000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.332868520000000, 0.148476850000000, 0.249934550000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.851523150000000, 0.184391650000000, 0.249934550000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.184391650000000, 0.332868520000000, 0.749934550000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.673457100000000, 0.147816070000000, 0.568451680000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.852183930000000, 0.525641030000000, 0.568451680000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.474358970000000, 0.326542900000000, 0.568451680000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.525641030000000, 0.673457100000000, 0.068451680000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.326542900000000, 0.852183930000000, 0.068451680000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.147816070000000, 0.474358970000000, 0.068451680000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.673457100000000, 0.525641030000000, 0.068451680000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.147816070000000, 0.673457100000000, 0.568451680000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.525641030000000, 0.852183930000000, 0.568451680000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.474358970000000, 0.147816070000000, 0.068451680000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.852183930000000, 0.326542900000000, 0.068451680000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.326542900000000, 0.474358970000000, 0.568451680000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.820322820000000, 0.820322820000000, 0.082923570000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.820322820000000, 0.582923570000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.820322820000000, 0.000000000000000, 0.582923570000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.179677180000000, 0.000000000000000, 0.082923570000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.179677180000000, 0.082923570000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.179677180000000, 0.179677180000000, 0.582923570000000 ] mass: 15.999400 - symbol: Ba # 73 coordinates: [ 0.679598310000000, 0.679598310000000, 0.872263820000000 ] mass: 137.327000 - symbol: Ba # 74 coordinates: [ 0.000000000000000, 0.679598310000000, 0.372263820000000 ] mass: 137.327000 - symbol: Ba # 75 coordinates: [ 0.679598310000000, 0.000000000000000, 0.372263820000000 ] mass: 137.327000 - symbol: Ba # 76 coordinates: [ 0.320401690000000, 0.000000000000000, 0.872263820000000 ] mass: 137.327000 - symbol: Ba # 77 coordinates: [ 0.000000000000000, 0.320401690000000, 0.872263820000000 ] mass: 137.327000 - symbol: Ba # 78 coordinates: [ 0.320401690000000, 0.320401690000000, 0.372263820000000 ] mass: 137.327000 - symbol: Ba # 79 coordinates: [ 0.654391650000000, 0.654391650000000, 0.628348420000000 ] mass: 137.327000 - symbol: Ba # 80 coordinates: [ 0.000000000000000, 0.654391650000000, 0.128348420000000 ] mass: 137.327000 - symbol: Ba # 81 coordinates: [ 0.654391650000000, 0.000000000000000, 0.128348420000000 ] mass: 137.327000 - symbol: Ba # 82 coordinates: [ 0.345608350000000, 0.000000000000000, 0.628348420000000 ] mass: 137.327000 - symbol: Ba # 83 coordinates: [ 0.000000000000000, 0.345608350000000, 0.628348420000000 ] mass: 137.327000 - symbol: Ba # 84 coordinates: [ 0.345608350000000, 0.345608350000000, 0.128348420000000 ] mass: 137.327000 - symbol: Ba # 85 coordinates: [ 0.333333330000000, 0.666666670000000, 0.276446750000000 ] mass: 137.327000 - symbol: Ba # 86 coordinates: [ 0.666666670000000, 0.333333330000000, 0.776446750000000 ] mass: 137.327000 - symbol: Ba # 87 coordinates: [ 0.333333330000000, 0.666666670000000, 0.776446750000000 ] mass: 137.327000 - symbol: Ba # 88 coordinates: [ 0.666666670000000, 0.333333330000000, 0.276446750000000 ] mass: 137.327000 - symbol: Ba # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.719083580000000 ] mass: 137.327000 - symbol: Ba # 90 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219083580000000 ] mass: 137.327000 - symbol: Lu # 91 coordinates: [ 0.333333330000000, 0.666666670000000, 0.997554390000000 ] mass: 174.966800 - symbol: Lu # 92 coordinates: [ 0.666666670000000, 0.333333330000000, 0.497554390000000 ] mass: 174.966800 - symbol: Lu # 93 coordinates: [ 0.333333330000000, 0.666666670000000, 0.497554390000000 ] mass: 174.966800 - symbol: Lu # 94 coordinates: [ 0.666666670000000, 0.333333330000000, 0.997554390000000 ] mass: 174.966800 - symbol: Lu # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.503086040000000 ] mass: 174.966800 - symbol: Lu # 96 coordinates: [ 0.000000000000000, 0.000000000000000, 0.003086040000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ 0.106804068192163, 0.061663357434672, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123326715001062, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.057726954133525 ] # c*unit_cell: lattice: - [ 9.362939230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.681469610000000, 8.108543230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.322930249999999 ] # c points: - symbol: B # 1 coordinates: [ 0.660199820000000, 0.660199820000000, 0.422485740000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.660199820000000, 0.922485740000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.660199820000000, 0.000000000000000, 0.922485740000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.339800180000000, 0.000000000000000, 0.422485740000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.339800180000000, 0.422485740000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.339800180000000, 0.339800180000000, 0.922485740000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.667209960000000, 0.667209960000000, 0.249460300000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.667209960000000, 0.749460300000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.667209960000000, 0.000000000000000, 0.749460300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.332790040000000, 0.000000000000000, 0.249460300000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.332790040000000, 0.249460300000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.332790040000000, 0.332790040000000, 0.749460300000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.673252140000000, 0.673252140000000, 0.073514950000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.000000000000000, 0.673252140000000, 0.573514950000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.673252140000000, 0.000000000000000, 0.573514950000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.326747860000000, 0.000000000000000, 0.073514950000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.000000000000000, 0.326747860000000, 0.073514950000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.326747860000000, 0.326747860000000, 0.573514950000000 ] mass: 10.811000 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.807590000000000, 0.807590000000000, 0.432702020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.807590000000000, 0.932702020000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.807590000000000, 0.000000000000000, 0.932702020000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.192410000000000, 0.000000000000000, 0.432702020000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.192410000000000, 0.432702020000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.192410000000000, 0.192410000000000, 0.932702020000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.661101870000000, 0.148472350000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.851527650000000, 0.512629500000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.487370500000000, 0.338898130000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.512629500000000, 0.661101870000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.338898130000000, 0.851527650000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.148472350000000, 0.487370500000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.661101870000000, 0.512629500000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.148472350000000, 0.661101870000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.512629500000000, 0.851527650000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.487370500000000, 0.148472350000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.851527650000000, 0.338898130000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.338898130000000, 0.487370500000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.518734700000000, 0.518734700000000, 0.249283160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.518734700000000, 0.749283160000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.518734700000000, 0.000000000000000, 0.749283160000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.481265300000000, 0.000000000000000, 0.249283160000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.481265300000000, 0.249283160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.481265300000000, 0.481265300000000, 0.749283160000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.815608350000000, 0.148476850000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.851523150000000, 0.667131480000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.332868520000000, 0.184391650000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.667131480000000, 0.815608350000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.184391650000000, 0.851523150000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.148476850000000, 0.332868520000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.815608350000000, 0.667131480000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.148476850000000, 0.815608350000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.667131480000000, 0.851523150000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.332868520000000, 0.148476850000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.851523150000000, 0.184391650000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.184391650000000, 0.332868520000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.673457100000000, 0.147816070000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.852183930000000, 0.525641030000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.474358970000000, 0.326542900000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.525641030000000, 0.673457100000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.326542900000000, 0.852183930000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.147816070000000, 0.474358970000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.673457100000000, 0.525641030000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.147816070000000, 0.673457100000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.525641030000000, 0.852183930000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.474358970000000, 0.147816070000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.852183930000000, 0.326542900000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.326542900000000, 0.474358970000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.820322820000000, 0.820322820000000, 0.082923570000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.820322820000000, 0.582923570000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.820322820000000, 0.000000000000000, 0.582923570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.179677180000000, 0.000000000000000, 0.082923570000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.179677180000000, 0.082923570000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.179677180000000, 0.179677180000000, 0.582923570000000 ] mass: 15.999400 reduced_to: 72 - symbol: Ba # 73 coordinates: [ 0.679598310000000, 0.679598310000000, 0.872263820000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.000000000000000, 0.679598310000000, 0.372263820000000 ] mass: 137.327000 reduced_to: 74 - symbol: Ba # 75 coordinates: [ 0.679598310000000, 0.000000000000000, 0.372263820000000 ] mass: 137.327000 reduced_to: 75 - symbol: Ba # 76 coordinates: [ 0.320401690000000, 0.000000000000000, 0.872263820000000 ] mass: 137.327000 reduced_to: 76 - symbol: Ba # 77 coordinates: [ 0.000000000000000, 0.320401690000000, 0.872263820000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.320401690000000, 0.320401690000000, 0.372263820000000 ] mass: 137.327000 reduced_to: 78 - symbol: Ba # 79 coordinates: [ 0.654391650000000, 0.654391650000000, 0.628348420000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 80 coordinates: [ 0.000000000000000, 0.654391650000000, 0.128348420000000 ] mass: 137.327000 reduced_to: 80 - symbol: Ba # 81 coordinates: [ 0.654391650000000, 0.000000000000000, 0.128348420000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.345608350000000, 0.000000000000000, 0.628348420000000 ] mass: 137.327000 reduced_to: 82 - symbol: Ba # 83 coordinates: [ 0.000000000000000, 0.345608350000000, 0.628348420000000 ] mass: 137.327000 reduced_to: 83 - symbol: Ba # 84 coordinates: [ 0.345608350000000, 0.345608350000000, 0.128348420000000 ] mass: 137.327000 reduced_to: 84 - symbol: Ba # 85 coordinates: [ 0.333333330000000, 0.666666670000000, 0.276446750000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.666666670000000, 0.333333330000000, 0.776446750000000 ] mass: 137.327000 reduced_to: 86 - symbol: Ba # 87 coordinates: [ 0.333333330000000, 0.666666670000000, 0.776446750000000 ] mass: 137.327000 reduced_to: 87 - symbol: Ba # 88 coordinates: [ 0.666666670000000, 0.333333330000000, 0.276446750000000 ] mass: 137.327000 reduced_to: 88 - symbol: Ba # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.719083580000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219083580000000 ] mass: 137.327000 reduced_to: 90 - symbol: Lu # 91 coordinates: [ 0.333333330000000, 0.666666670000000, 0.997554390000000 ] mass: 174.966800 reduced_to: 91 - symbol: Lu # 92 coordinates: [ 0.666666670000000, 0.333333330000000, 0.497554390000000 ] mass: 174.966800 reduced_to: 92 - symbol: Lu # 93 coordinates: [ 0.333333330000000, 0.666666670000000, 0.497554390000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 94 coordinates: [ 0.666666670000000, 0.333333330000000, 0.997554390000000 ] mass: 174.966800 reduced_to: 94 - symbol: Lu # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.503086040000000 ] mass: 174.966800 reduced_to: 95 - symbol: Lu # 96 coordinates: [ 0.000000000000000, 0.000000000000000, 0.003086040000000 ] mass: 174.966800 reduced_to: 96supercell: lattice: - [ 9.362939230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.681469610000000, 8.108543230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.322930249999999 ] # c points: - symbol: B # 1 coordinates: [ 0.660199820000000, 0.660199820000000, 0.422485740000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.000000000000000, 0.660199820000000, 0.922485740000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.660199820000000, 0.000000000000000, 0.922485740000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.339800180000000, 0.000000000000000, 0.422485740000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.000000000000000, 0.339800180000000, 0.422485740000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.339800180000000, 0.339800180000000, 0.922485740000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.667209960000000, 0.667209960000000, 0.249460300000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.000000000000000, 0.667209960000000, 0.749460300000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.667209960000000, 0.000000000000000, 0.749460300000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.332790040000000, 0.000000000000000, 0.249460300000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.000000000000000, 0.332790040000000, 0.249460300000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.332790040000000, 0.332790040000000, 0.749460300000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.673252140000000, 0.673252140000000, 0.073514950000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.000000000000000, 0.673252140000000, 0.573514950000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.673252140000000, 0.000000000000000, 0.573514950000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.326747860000000, 0.000000000000000, 0.073514950000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.000000000000000, 0.326747860000000, 0.073514950000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.326747860000000, 0.326747860000000, 0.573514950000000 ] mass: 10.811000 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.807590000000000, 0.807590000000000, 0.432702020000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.000000000000000, 0.807590000000000, 0.932702020000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.807590000000000, 0.000000000000000, 0.932702020000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.192410000000000, 0.000000000000000, 0.432702020000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.000000000000000, 0.192410000000000, 0.432702020000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.192410000000000, 0.192410000000000, 0.932702020000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.661101870000000, 0.148472350000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.851527650000000, 0.512629500000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.487370500000000, 0.338898130000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.512629500000000, 0.661101870000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.338898130000000, 0.851527650000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.148472350000000, 0.487370500000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.661101870000000, 0.512629500000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.148472350000000, 0.661101870000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.512629500000000, 0.851527650000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.487370500000000, 0.148472350000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.851527650000000, 0.338898130000000, 0.417494140000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.338898130000000, 0.487370500000000, 0.917494140000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.518734700000000, 0.518734700000000, 0.249283160000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.000000000000000, 0.518734700000000, 0.749283160000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.518734700000000, 0.000000000000000, 0.749283160000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.481265300000000, 0.000000000000000, 0.249283160000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.481265300000000, 0.249283160000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.481265300000000, 0.481265300000000, 0.749283160000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.815608350000000, 0.148476850000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.851523150000000, 0.667131480000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.332868520000000, 0.184391650000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.667131480000000, 0.815608350000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.184391650000000, 0.851523150000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.148476850000000, 0.332868520000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.815608350000000, 0.667131480000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.148476850000000, 0.815608350000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.667131480000000, 0.851523150000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.332868520000000, 0.148476850000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.851523150000000, 0.184391650000000, 0.249934550000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.184391650000000, 0.332868520000000, 0.749934550000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.673457100000000, 0.147816070000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.852183930000000, 0.525641030000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.474358970000000, 0.326542900000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.525641030000000, 0.673457100000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.326542900000000, 0.852183930000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.147816070000000, 0.474358970000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.673457100000000, 0.525641030000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.147816070000000, 0.673457100000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.525641030000000, 0.852183930000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.474358970000000, 0.147816070000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.852183930000000, 0.326542900000000, 0.068451680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.326542900000000, 0.474358970000000, 0.568451680000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.820322820000000, 0.820322820000000, 0.082923570000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.000000000000000, 0.820322820000000, 0.582923570000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.820322820000000, 0.000000000000000, 0.582923570000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.179677180000000, 0.000000000000000, 0.082923570000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.179677180000000, 0.082923570000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.179677180000000, 0.179677180000000, 0.582923570000000 ] mass: 15.999400 reduced_to: 72 - symbol: Ba # 73 coordinates: [ 0.679598310000000, 0.679598310000000, 0.872263820000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.000000000000000, 0.679598310000000, 0.372263820000000 ] mass: 137.327000 reduced_to: 74 - symbol: Ba # 75 coordinates: [ 0.679598310000000, 0.000000000000000, 0.372263820000000 ] mass: 137.327000 reduced_to: 75 - symbol: Ba # 76 coordinates: [ 0.320401690000000, 0.000000000000000, 0.872263820000000 ] mass: 137.327000 reduced_to: 76 - symbol: Ba # 77 coordinates: [ 0.000000000000000, 0.320401690000000, 0.872263820000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.320401690000000, 0.320401690000000, 0.372263820000000 ] mass: 137.327000 reduced_to: 78 - symbol: Ba # 79 coordinates: [ 0.654391650000000, 0.654391650000000, 0.628348420000000 ] mass: 137.327000 reduced_to: 79 - symbol: Ba # 80 coordinates: [ 0.000000000000000, 0.654391650000000, 0.128348420000000 ] mass: 137.327000 reduced_to: 80 - symbol: Ba # 81 coordinates: [ 0.654391650000000, 0.000000000000000, 0.128348420000000 ] mass: 137.327000 reduced_to: 81 - symbol: Ba # 82 coordinates: [ 0.345608350000000, 0.000000000000000, 0.628348420000000 ] mass: 137.327000 reduced_to: 82 - symbol: Ba # 83 coordinates: [ 0.000000000000000, 0.345608350000000, 0.628348420000000 ] mass: 137.327000 reduced_to: 83 - symbol: Ba # 84 coordinates: [ 0.345608350000000, 0.345608350000000, 0.128348420000000 ] mass: 137.327000 reduced_to: 84 - symbol: Ba # 85 coordinates: [ 0.333333330000000, 0.666666670000000, 0.276446750000000 ] mass: 137.327000 reduced_to: 85 - symbol: Ba # 86 coordinates: [ 0.666666670000000, 0.333333330000000, 0.776446750000000 ] mass: 137.327000 reduced_to: 86 - symbol: Ba # 87 coordinates: [ 0.333333330000000, 0.666666670000000, 0.776446750000000 ] mass: 137.327000 reduced_to: 87 - symbol: Ba # 88 coordinates: [ 0.666666670000000, 0.333333330000000, 0.276446750000000 ] mass: 137.327000 reduced_to: 88 - symbol: Ba # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.719083580000000 ] mass: 137.327000 reduced_to: 89 - symbol: Ba # 90 coordinates: [ 0.000000000000000, 0.000000000000000, 0.219083580000000 ] mass: 137.327000 reduced_to: 90 - symbol: Lu # 91 coordinates: [ 0.333333330000000, 0.666666670000000, 0.997554390000000 ] mass: 174.966800 reduced_to: 91 - symbol: Lu # 92 coordinates: [ 0.666666670000000, 0.333333330000000, 0.497554390000000 ] mass: 174.966800 reduced_to: 92 - symbol: Lu # 93 coordinates: [ 0.333333330000000, 0.666666670000000, 0.497554390000000 ] mass: 174.966800 reduced_to: 93 - symbol: Lu # 94 coordinates: [ 0.666666670000000, 0.333333330000000, 0.997554390000000 ] mass: 174.966800 reduced_to: 94 - symbol: Lu # 95 coordinates: [ 0.000000000000000, 0.000000000000000, 0.503086040000000 ] mass: 174.966800 reduced_to: 95 - symbol: Lu # 96 coordinates: [ 0.000000000000000, 0.000000000000000, 0.003086040000000 ] mass: 174.966800 reduced_to: 96displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.4446589400000000, 0.0068467800000000, -0.0160116800000000 ] - [ 0.0000442000000000, 0.0000439900000000, 0.0001748000000000 ] - [ 0.0000089500000000, -0.0000640800000000, 0.0001796900000000 ] - [ 0.0026055600000000, -0.0063521300000000, -0.0003387300000000 ] - [ 0.0030514600000000, 0.0060997800000000, -0.0004226600000000 ] - [ -0.0000794700000000, -0.0000022200000000, 0.0001845000000000 ] - [ -0.0092534900000000, 0.0001436400000000, 0.0002810300000000 ] - [ 0.0003668500000000, -0.0002367900000000, 0.0002728700000000 ] - [ -0.0005437700000000, -0.0002060700000000, -0.0000079200000000 ] - [ 0.0010418000000000, 0.0005611800000000, 0.0000917100000000 ] - [ 0.0011255000000000, -0.0001726600000000, 0.0000555400000000 ] - [ -0.0000688600000000, 0.0003955300000000, -0.0000549400000000 ] - [ -0.0005091900000000, 0.0000756500000000, 0.0000373100000000 ] - [ 0.0076384300000000, 0.0009235500000000, 0.0010041700000000 ] - [ -0.0048161100000000, -0.0064439500000000, -0.0007282800000000 ] - [ 0.0001202700000000, -0.0000862000000000, 0.0000044300000000 ] - [ 0.0002454600000000, 0.0000511200000000, 0.0000500500000000 ] - [ -0.0043900100000000, 0.0068331300000000, -0.0009842200000000 ] - [ 0.0940316300000000, 0.0724942800000000, 0.0091167500000000 ] - [ 0.0000108800000000, -0.0000445600000000, -0.0002191700000000 ] - [ 0.0000036400000000, 0.0000055600000000, -0.0002289800000000 ] - [ -0.0044710600000000, -0.0007598100000000, 0.0011865100000000 ] - [ 0.0009150100000000, -0.0054162000000000, 0.0010257000000000 ] - [ 0.0000123100000000, -0.0000133500000000, -0.0002208000000000 ] - [ 0.0000916900000000, -0.0000162600000000, -0.0002083800000000 ] - [ 0.0000040000000000, 0.0001342300000000, -0.0002137000000000 ] - [ -0.0000803700000000, -0.0000644900000000, -0.0002115400000000 ] - [ 0.2161786100000000, -0.0002641700000000, 0.0143955600000000 ] - [ -0.0077389900000000, 0.0073443000000000, -0.0015747800000000 ] - [ -0.0078440500000000, -0.0067110500000000, -0.0011985700000000 ] - [ 0.0958592300000000, -0.0778960800000000, -0.0078883400000000 ] - [ -0.0002203900000000, 0.0000518300000000, -0.0002130600000000 ] - [ 0.0001290000000000, 0.0001313500000000, -0.0002108700000000 ] - [ 0.0007561800000000, 0.0061132400000000, 0.0006555800000000 ] - [ -0.0042226200000000, 0.0009179200000000, 0.0010034900000000 ] - [ 0.0000442800000000, -0.0001900000000000, -0.0002133900000000 ] - [ 0.0044827700000000, -0.0008111800000000, -0.0025694600000000 ] - [ -0.0003495700000000, 0.0002081600000000, -0.0001432500000000 ] - [ 0.0003053600000000, 0.0002030800000000, 0.0001346300000000 ] - [ -0.0008414300000000, 0.0017312900000000, -0.0002018500000000 ] - [ -0.0023193600000000, 0.0000917600000000, 0.0008522400000000 ] - [ 0.0001416100000000, -0.0001752500000000, -0.0000349300000000 ] - [ 0.0001023900000000, -0.0000120100000000, -0.0001999200000000 ] - [ 0.0001077900000000, 0.0000127300000000, -0.0003297600000000 ] - [ -0.0000091000000000, 0.0000034600000000, -0.0001307500000000 ] - [ 0.0039109000000000, 0.0007580600000000, -0.0029428500000000 ] - [ -0.0021297400000000, -0.0005275400000000, 0.0012603300000000 ] - [ -0.0009570800000000, -0.0012357300000000, -0.0004754900000000 ] - [ 0.0028965100000000, -0.0002973200000000, 0.0051067800000000 ] - [ -0.0002402500000000, 0.0000392500000000, -0.0001977700000000 ] - [ 0.0002626800000000, 0.0000294500000000, -0.0000576700000000 ] - [ 0.0007597200000000, -0.0003512300000000, -0.0005629400000000 ] - [ -0.0003168900000000, 0.0007083600000000, -0.0007338300000000 ] - [ 0.0000029900000000, -0.0002508500000000, 0.0000704300000000 ] - [ -0.0012719100000000, 0.0048072600000000, -0.0019624000000000 ] - [ -0.0041685800000000, -0.0009593200000000, -0.0038722300000000 ] - [ 0.0040432100000000, 0.0001680700000000, -0.0023652800000000 ] - [ 0.0002474100000000, -0.0000702400000000, -0.0002571200000000 ] - [ -0.0001486400000000, 0.0001217300000000, -0.0000569400000000 ] - [ -0.0003195400000000, -0.0000536100000000, -0.0000836900000000 ] - [ 0.0001868900000000, -0.0000514900000000, 0.0001584900000000 ] - [ -0.0099272900000000, -0.0001141800000000, 0.0045735500000000 ] - [ 0.0012633400000000, 0.0073460900000000, 0.0063815600000000 ] - [ 0.0000750000000000, 0.0000230900000000, 0.0000228800000000 ] - [ -0.0001477500000000, 0.0001891700000000, 0.0001162600000000 ] - [ 0.0007684400000000, -0.0071089400000000, 0.0066531600000000 ] - [ 0.0002374200000000, -0.0001416800000000, 0.0001092600000000 ] - [ -0.0034922400000000, 0.0004252100000000, -0.0032445200000000 ] - [ 0.0034456500000000, -0.0004480700000000, -0.0026421500000000 ] - [ -0.0000094300000000, -0.0001142600000000, 0.0000800700000000 ] - [ -0.0000746400000000, -0.0000065900000000, -0.0000445100000000 ] - [ -0.0008098900000000, -0.0044109500000000, -0.0019302000000000 ] - [ -0.0001234300000000, -0.0000349900000000, 0.0002528900000000 ] - [ 0.0221900700000000, 0.0009281300000000, -0.0067026500000000 ] - [ -0.0054431500000000, -0.0146453300000000, 0.0019673300000000 ] - [ 0.0001045200000000, -0.0000046900000000, 0.0002267100000000 ] - [ 0.0000417600000000, 0.0000504500000000, 0.0002293700000000 ] - [ -0.0044052800000000, 0.0138302100000000, 0.0023615700000000 ] - [ -0.0054176200000000, -0.0003287200000000, 0.0002622000000000 ] - [ 0.0009049400000000, 0.0000403500000000, -0.0006151800000000 ] - [ 0.0000425200000000, -0.0006185900000000, 0.0003928100000000 ] - [ 0.0013861500000000, -0.0010238100000000, -0.0002000500000000 ] - [ 0.0016489000000000, 0.0009894200000000, -0.0001633200000000 ] - [ -0.0001768100000000, 0.0004965900000000, 0.0004873700000000 ] - [ 0.0082973200000000, -0.0002486400000000, 0.0073566000000000 ] - [ -0.0000628900000000, -0.0001437400000000, 0.0002332800000000 ] - [ 0.0001252000000000, -0.0000022400000000, -0.0005085700000000 ] - [ 0.0011749100000000, -0.0039590800000000, -0.0040975700000000 ] - [ -0.0000417400000000, 0.0003470300000000, 0.0008727000000000 ] - [ -0.0002918900000000, 0.0015402700000000, -0.0014487700000000 ] - [ 0.0001197200000000, -0.0000038600000000, 0.0007748000000000 ] - [ 0.0077582700000000, -0.0153826500000000, 0.0111685700000000 ] - [ 0.0332731300000000, -0.0012884200000000, -0.0218981600000000 ] - [ -0.0000405400000000, -0.0000897500000000, 0.0005138400000000 ] - [ 0.0078699100000000, 0.0155029800000000, 0.0098089100000000 ] - [ -0.0000283100000000, 0.0000963100000000, -0.0003244700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.4616123400000000, -0.0066971500000000, 0.0173756800000000 ] - [ -0.0000868500000000, 0.0000187800000000, 0.0000966100000000 ] - [ 0.0000635400000000, 0.0000654000000000, 0.0000919000000000 ] - [ -0.0026716700000000, 0.0063858500000000, 0.0006134500000000 ] - [ -0.0030049100000000, -0.0061897800000000, 0.0007014900000000 ] - [ 0.0000361900000000, -0.0000752400000000, 0.0000895400000000 ] - [ 0.0089967100000000, -0.0005961700000000, -0.0001491400000000 ] - [ -0.0001011200000000, -0.0002133900000000, -0.0001955900000000 ] - [ 0.0000251800000000, 0.0002136000000000, 0.0000857500000000 ] - [ -0.0005180700000000, -0.0005629900000000, -0.0000124900000000 ] - [ -0.0013892700000000, 0.0006248700000000, 0.0000223400000000 ] - [ 0.0003388100000000, 0.0000595000000000, 0.0001300800000000 ] - [ 0.0005591200000000, 0.0000365100000000, -0.0000519700000000 ] - [ -0.0077222300000000, -0.0008166300000000, -0.0010138100000000 ] - [ 0.0049662500000000, 0.0064767700000000, 0.0007182000000000 ] - [ -0.0002324500000000, 0.0000828400000000, -0.0000241700000000 ] - [ -0.0001957400000000, -0.0001472700000000, -0.0000700500000000 ] - [ 0.0043639700000000, -0.0069767100000000, 0.0009782700000000 ] - [ -0.0930470000000000, -0.0690844900000000, -0.0088929500000000 ] - [ 0.0000025200000000, 0.0000237400000000, -0.0000553400000000 ] - [ -0.0000202700000000, -0.0000047200000000, -0.0000533000000000 ] - [ 0.0045009400000000, 0.0007497700000000, -0.0014699300000000 ] - [ -0.0009501800000000, 0.0054818400000000, -0.0013016400000000 ] - [ -0.0000117000000000, 0.0000134300000000, -0.0000519200000000 ] - [ 0.0000903600000000, -0.0000932500000000, -0.0000350500000000 ] - [ 0.0000189600000000, 0.0001040400000000, -0.0000261400000000 ] - [ -0.0001485700000000, -0.0000547500000000, -0.0000347400000000 ] - [ -0.2349766800000000, 0.0004848400000000, -0.0159775800000000 ] - [ 0.0075666100000000, -0.0072576600000000, 0.0013436000000000 ] - [ 0.0078312800000000, 0.0064794200000000, 0.0009721500000000 ] - [ -0.0947800900000000, 0.0744728100000000, 0.0073772700000000 ] - [ 0.0000058400000000, 0.0000525100000000, -0.0000307600000000 ] - [ 0.0000647800000000, 0.0000021600000000, -0.0000373500000000 ] - [ -0.0009592000000000, -0.0062795600000000, -0.0008986600000000 ] - [ 0.0044547700000000, -0.0010138300000000, -0.0012508000000000 ] - [ -0.0000295000000000, -0.0000674000000000, -0.0000334700000000 ] - [ -0.0042314300000000, 0.0012773600000000, 0.0026117400000000 ] - [ 0.0000946300000000, 0.0002411400000000, 0.0001750200000000 ] - [ 0.0002330400000000, -0.0002110700000000, -0.0000978500000000 ] - [ 0.0002958500000000, -0.0017403200000000, 0.0002417200000000 ] - [ 0.0025911900000000, -0.0005474900000000, -0.0008058900000000 ] - [ -0.0004188300000000, -0.0003033700000000, 0.0000711700000000 ] - [ -0.0001509200000000, 0.0000394000000000, 0.0001577600000000 ] - [ -0.0001339100000000, -0.0000656700000000, 0.0002883100000000 ] - [ 0.0000467400000000, 0.0000395900000000, 0.0000856300000000 ] - [ -0.0039729600000000, -0.0007990600000000, 0.0029044600000000 ] - [ 0.0021908800000000, 0.0004999200000000, -0.0012920500000000 ] - [ 0.0009724200000000, 0.0013022300000000, 0.0004423000000000 ] - [ -0.0028966200000000, 0.0002377100000000, -0.0051417300000000 ] - [ 0.0002990200000000, -0.0000549500000000, 0.0001544500000000 ] - [ -0.0003207000000000, -0.0000565500000000, 0.0000188900000000 ] - [ -0.0007104000000000, 0.0003764800000000, 0.0005296100000000 ] - [ 0.0002674600000000, -0.0006755000000000, 0.0007013600000000 ] - [ 0.0000127200000000, 0.0003063000000000, -0.0001142100000000 ] - [ 0.0011706900000000, -0.0049653900000000, 0.0021977800000000 ] - [ 0.0043425100000000, 0.0009478900000000, 0.0040893100000000 ] - [ -0.0041051700000000, -0.0000055100000000, 0.0025983800000000 ] - [ -0.0002063300000000, -0.0000920800000000, 0.0004764900000000 ] - [ 0.0002836900000000, -0.0000150000000000, 0.0002769200000000 ] - [ 0.0001308500000000, 0.0000894400000000, 0.0003076100000000 ] - [ -0.0003698400000000, 0.0000201400000000, 0.0000645100000000 ] - [ 0.0098782200000000, -0.0000501000000000, -0.0043693300000000 ] - [ -0.0013802100000000, -0.0072409300000000, -0.0061986100000000 ] - [ 0.0000608100000000, -0.0001527300000000, 0.0002019000000000 ] - [ 0.0001824000000000, -0.0000196300000000, 0.0000998200000000 ] - [ -0.0005928500000000, 0.0071840900000000, -0.0064737600000000 ] - [ -0.0003892700000000, -0.0000982300000000, -0.0000267900000000 ] - [ 0.0036418300000000, -0.0006866600000000, 0.0033206600000000 ] - [ -0.0037494600000000, 0.0004544600000000, 0.0027305500000000 ] - [ 0.0002985400000000, 0.0001040800000000, -0.0000005500000000 ] - [ -0.0000818800000000, 0.0002595700000000, 0.0001225700000000 ] - [ 0.0009686100000000, 0.0046905200000000, 0.0020383300000000 ] - [ 0.0000826200000000, -0.0000335200000000, -0.0001358200000000 ] - [ -0.0219312600000000, -0.0009743900000000, 0.0067417600000000 ] - [ 0.0054279300000000, 0.0146973700000000, -0.0018513000000000 ] - [ -0.0000184600000000, 0.0000006000000000, -0.0001080000000000 ] - [ -0.0000866700000000, 0.0000147000000000, -0.0001197700000000 ] - [ 0.0044921100000000, -0.0138154200000000, -0.0022489100000000 ] - [ 0.0054400100000000, 0.0003537400000000, -0.0005266200000000 ] - [ -0.0009147200000000, -0.0000252600000000, 0.0003577100000000 ] - [ -0.0000281000000000, 0.0006173500000000, -0.0006438800000000 ] - [ -0.0014129000000000, 0.0010330700000000, -0.0000333600000000 ] - [ -0.0016371500000000, -0.0010219200000000, -0.0000700100000000 ] - [ 0.0001758400000000, -0.0005114400000000, -0.0007466500000000 ] - [ -0.0083380500000000, 0.0002517000000000, -0.0076142700000000 ] - [ 0.0000586100000000, 0.0001456200000000, -0.0004535300000000 ] - [ -0.0001221000000000, 0.0000083800000000, 0.0002883700000000 ] - [ -0.0011869000000000, 0.0039708100000000, 0.0038946800000000 ] - [ 0.0000369700000000, -0.0003521500000000, -0.0006677900000000 ] - [ 0.0002834900000000, -0.0015406600000000, 0.0016669900000000 ] - [ -0.0001171900000000, 0.0000185500000000, -0.0000453900000000 ] - [ -0.0077945500000000, 0.0153718300000000, -0.0104641100000000 ] - [ -0.0335361800000000, 0.0013049400000000, 0.0227366000000000 ] - [ 0.0000643800000000, 0.0000840300000000, 0.0001950800000000 ] - [ -0.0078828300000000, -0.0154962100000000, -0.0107838600000000 ] - [ 0.0000410700000000, -0.0000894900000000, -0.0006839000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0167359200000000, -0.0289874600000000, -0.1659184600000000 ] - [ -0.0000670200000000, 0.0000959300000000, 0.0003140400000000 ] - [ 0.0001165900000000, -0.0000100700000000, 0.0003140400000000 ] - [ 0.0009990000000000, -0.0000436700000000, -0.0003652000000000 ] - [ -0.0005373200000000, 0.0008433200000000, -0.0003652000000000 ] - [ -0.0000802300000000, -0.0001389700000000, 0.0003316700000000 ] - [ -0.0003436000000000, -0.0005951300000000, 0.0063675400000000 ] - [ 0.0005209500000000, -0.0002500500000000, 0.0000590200000000 ] - [ -0.0004770200000000, 0.0003261300000000, 0.0000590200000000 ] - [ 0.0001634200000000, 0.0001663300000000, -0.0000230000000000 ] - [ 0.0000623400000000, 0.0002246900000000, -0.0000230000000000 ] - [ -0.0001007500000000, -0.0001745000000000, 0.0000181400000000 ] - [ 0.0000703200000000, 0.0001218000000000, 0.0005098900000000 ] - [ 0.0017222000000000, -0.0002249800000000, 0.0003123000000000 ] - [ -0.0010559400000000, 0.0013789800000000, 0.0003123000000000 ] - [ -0.0001183600000000, 0.0000328300000000, 0.0000393800000000 ] - [ 0.0000876100000000, -0.0000860900000000, 0.0000393800000000 ] - [ -0.0003195600000000, -0.0005535000000000, 0.0002313000000000 ] - [ 0.0100913900000000, 0.0174788000000000, 0.0532457200000000 ] - [ 0.0000686700000000, -0.0001122200000000, -0.0005224500000000 ] - [ -0.0001315300000000, 0.0000033600000000, -0.0005224500000000 ] - [ -0.0017993500000000, -0.0004145900000000, 0.0002846800000000 ] - [ 0.0005406300000000, -0.0017655800000000, 0.0002846800000000 ] - [ 0.0000635000000000, 0.0001099800000000, -0.0004925600000000 ] - [ 0.0001032200000000, -0.0000921900000000, -0.0005005100000000 ] - [ 0.0000173700000000, 0.0001241600000000, -0.0005222500000000 ] - [ -0.0001320500000000, -0.0000497600000000, -0.0005384000000000 ] - [ 0.0126607400000000, -0.0000820400000000, 0.0515852200000000 ] - [ -0.0003662800000000, 0.0002441100000000, 0.0001145900000000 ] - [ -0.0002014000000000, -0.0003676800000000, 0.0001231500000000 ] - [ -0.0064014200000000, 0.0109235000000000, 0.0515852200000000 ] - [ -0.0001314500000000, 0.0000433000000000, -0.0005005100000000 ] - [ 0.0000988400000000, 0.0000771300000000, -0.0005222500000000 ] - [ -0.0002177200000000, -0.0003582500000000, 0.0001231500000000 ] - [ 0.0003945400000000, -0.0001951500000000, 0.0001145900000000 ] - [ 0.0000229300000000, -0.0001392300000000, -0.0005384000000000 ] - [ -0.0005958800000000, -0.0010321000000000, -0.0020516300000000 ] - [ -0.0002670400000000, 0.0003277300000000, -0.0002191500000000 ] - [ 0.0004173400000000, -0.0000674000000000, -0.0002191500000000 ] - [ -0.0002667000000000, 0.0000490300000000, 0.0003202600000000 ] - [ 0.0001758100000000, -0.0002064500000000, 0.0003202600000000 ] - [ 0.0001891500000000, 0.0003276100000000, -0.0007370200000000 ] - [ 0.0000201400000000, -0.0001773800000000, -0.0002863000000000 ] - [ -0.0004819900000000, 0.0000103300000000, -0.0006634000000000 ] - [ -0.0000494100000000, 0.0001792600000000, -0.0002747700000000 ] - [ -0.0008707600000000, 0.0016251600000000, -0.0018053200000000 ] - [ 0.0001628600000000, -0.0000198200000000, 0.0002884200000000 ] - [ -0.0003533900000000, 0.0000493900000000, 0.0002300400000000 ] - [ 0.0018428100000000, 0.0000584800000000, -0.0018053200000000 ] - [ -0.0001636800000000, -0.0000712500000000, -0.0002863000000000 ] - [ 0.0002499400000000, -0.0004122500000000, -0.0006634000000000 ] - [ 0.0002194700000000, -0.0002813500000000, 0.0002300400000000 ] - [ -0.0000986000000000, 0.0001311300000000, 0.0002884200000000 ] - [ 0.0001799500000000, 0.0000468400000000, -0.0002747700000000 ] - [ 0.0011590100000000, -0.0020754200000000, 0.0012866700000000 ] - [ -0.0008313700000000, 0.0007675400000000, 0.0003198400000000 ] - [ -0.0003441900000000, 0.0008788000000000, 0.0005431800000000 ] - [ -0.0002704500000000, -0.0000763000000000, -0.0005099000000000 ] - [ 0.0001433400000000, -0.0000080300000000, -0.0001373200000000 ] - [ -0.0000467500000000, 0.0001030100000000, -0.0001546100000000 ] - [ 0.0000691500000000, -0.0002723700000000, -0.0005099000000000 ] - [ -0.0023768700000000, -0.0000339700000000, 0.0012866700000000 ] - [ 0.0010803900000000, -0.0003362200000000, 0.0003198400000000 ] - [ 0.0001125800000000, 0.0000110200000000, -0.0001546100000000 ] - [ -0.0000786200000000, 0.0001201200000000, -0.0001373200000000 ] - [ 0.0009331500000000, 0.0001413200000000, 0.0005431800000000 ] - [ 0.0000613600000000, 0.0001062700000000, -0.0006547600000000 ] - [ -0.0011585200000000, -0.0000557100000000, -0.0005358800000000 ] - [ 0.0005310100000000, -0.0010311600000000, -0.0005358800000000 ] - [ 0.0001618200000000, -0.0000501300000000, -0.0002145500000000 ] - [ -0.0001243200000000, 0.0001150800000000, -0.0002145500000000 ] - [ 0.0002998800000000, 0.0005194000000000, 0.0004278500000000 ] - [ -0.0000114600000000, -0.0000198400000000, 0.0009238100000000 ] - [ -0.0039153600000000, -0.0015341300000000, -0.0024163600000000 ] - [ 0.0006290900000000, -0.0041578700000000, -0.0024163600000000 ] - [ 0.0000352000000000, 0.0000011900000000, 0.0007105800000000 ] - [ -0.0000165700000000, 0.0000310800000000, 0.0007105800000000 ] - [ 0.0022758200000000, 0.0039418400000000, -0.0014802700000000 ] - [ -0.0002683400000000, -0.0004647700000000, 0.0073945800000000 ] - [ -0.0007893200000000, 0.0000610100000000, 0.0005010200000000 ] - [ 0.0004474900000000, -0.0006530700000000, 0.0005010200000000 ] - [ 0.0001409100000000, 0.0000210500000000, 0.0000398900000000 ] - [ -0.0000522200000000, 0.0001325500000000, 0.0000398900000000 ] - [ 0.0003656700000000, 0.0006333600000000, 0.0007014800000000 ] - [ 0.0025527300000000, -0.0001249400000000, -0.0002296300000000 ] - [ 0.0000929000000000, -0.0001445100000000, 0.0003645000000000 ] - [ -0.0001716000000000, 0.0000082000000000, 0.0003645000000000 ] - [ -0.0013845700000000, 0.0021482500000000, -0.0002296300000000 ] - [ 0.0001449200000000, 0.0002510100000000, 0.0006583600000000 ] - [ -0.0006686400000000, -0.0011581100000000, -0.0004252000000000 ] - [ 0.0001837200000000, 0.0000018100000000, 0.0013632700000000 ] - [ 0.0011237500000000, -0.0022754200000000, -0.0002269400000000 ] - [ -0.0025324500000000, -0.0001645100000000, -0.0002269400000000 ] - [ -0.0000902900000000, 0.0001600100000000, 0.0013632700000000 ] - [ 0.0037687000000000, 0.0065275800000000, 0.0031374800000000 ] - [ -0.0000780600000000, -0.0001352000000000, 0.0005038300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0166060000000000, 0.0287624400000000, 0.1657750100000000 ] - [ 0.0000185200000000, -0.0000451100000000, -0.0000450700000000 ] - [ -0.0000483300000000, -0.0000065100000000, -0.0000450700000000 ] - [ -0.0010683100000000, 0.0000492600000000, 0.0006442000000000 ] - [ 0.0005768200000000, -0.0009005500000000, 0.0006442000000000 ] - [ 0.0000157000000000, 0.0000271900000000, -0.0000541700000000 ] - [ 0.0000896200000000, 0.0001552200000000, -0.0063311400000000 ] - [ -0.0002687800000000, -0.0001781700000000, 0.0000178000000000 ] - [ -0.0000199100000000, -0.0003218500000000, 0.0000178000000000 ] - [ 0.0003704200000000, -0.0001832900000000, 0.0001046900000000 ] - [ -0.0003439400000000, 0.0002291500000000, 0.0001046900000000 ] - [ 0.0003608300000000, 0.0006249700000000, 0.0000561400000000 ] - [ -0.0000250000000000, -0.0000433100000000, -0.0005434700000000 ] - [ -0.0017686700000000, 0.0003061500000000, -0.0003386200000000 ] - [ 0.0011494600000000, -0.0013786400000000, -0.0003386200000000 ] - [ 0.0000523200000000, -0.0000432300000000, -0.0000645300000000 ] - [ -0.0000636000000000, 0.0000237000000000, -0.0000645300000000 ] - [ 0.0002789900000000, 0.0004832200000000, -0.0002578800000000 ] - [ -0.0104882400000000, -0.0181661700000000, -0.0539102600000000 ] - [ -0.0000824200000000, 0.0001224200000000, 0.0002419200000000 ] - [ 0.0001472200000000, -0.0000101700000000, 0.0002419200000000 ] - [ 0.0018092100000000, 0.0004210600000000, -0.0005619300000000 ] - [ -0.0005399500000000, 0.0017773500000000, -0.0005619300000000 ] - [ -0.0000787500000000, -0.0001363900000000, 0.0002335600000000 ] - [ 0.0000730600000000, -0.0000186500000000, 0.0002574900000000 ] - [ -0.0000181800000000, 0.0000879800000000, 0.0002853000000000 ] - [ -0.0000663700000000, -0.0000581000000000, 0.0002881200000000 ] - [ -0.0113220200000000, 0.0001670100000000, -0.0515449800000000 ] - [ 0.0001687400000000, -0.0001184500000000, -0.0003592700000000 ] - [ 0.0001736800000000, 0.0001367700000000, -0.0003633600000000 ] - [ 0.0058056400000000, -0.0097216500000000, -0.0515449800000000 ] - [ -0.0000526800000000, 0.0000539500000000, 0.0002574900000000 ] - [ 0.0000852900000000, 0.0000282400000000, 0.0002853000000000 ] - [ 0.0000316000000000, 0.0002188000000000, -0.0003633600000000 ] - [ -0.0001869600000000, 0.0000869100000000, -0.0003592700000000 ] - [ -0.0000171300000000, -0.0000865200000000, 0.0002881200000000 ] - [ 0.0009026400000000, 0.0015634200000000, 0.0021124100000000 ] - [ -0.0000383000000000, 0.0001857400000000, 0.0002625200000000 ] - [ 0.0001800000000000, 0.0000596900000000, 0.0002625200000000 ] - [ -0.0002921300000000, -0.0000549200000000, -0.0002992200000000 ] - [ 0.0000985100000000, -0.0002804500000000, -0.0002992200000000 ] - [ -0.0004763500000000, -0.0008250600000000, 0.0007710200000000 ] - [ -0.0000842200000000, 0.0001597000000000, 0.0002505700000000 ] - [ 0.0004881800000000, -0.0000665800000000, 0.0006230600000000 ] - [ 0.0000754200000000, -0.0001072300000000, 0.0002384200000000 ] - [ 0.0008607800000000, -0.0016997900000000, 0.0017932200000000 ] - [ -0.0000940100000000, 0.0000105900000000, -0.0003442400000000 ] - [ 0.0003237700000000, 0.0000107700000000, -0.0002884500000000 ] - [ -0.0019024500000000, -0.0001044400000000, 0.0017932200000000 ] - [ 0.0001804100000000, 0.0000069200000000, 0.0002505700000000 ] - [ -0.0003017500000000, 0.0003894900000000, 0.0006230600000000 ] - [ -0.0001525600000000, 0.0002857800000000, -0.0002884500000000 ] - [ 0.0000561800000000, -0.0000761200000000, -0.0003442400000000 ] - [ -0.0001305700000000, 0.0000117000000000, 0.0002384200000000 ] - [ -0.0012936600000000, 0.0019804700000000, -0.0010567800000000 ] - [ 0.0009644800000000, -0.0008453700000000, -0.0000913400000000 ] - [ 0.0003339700000000, -0.0006945300000000, -0.0003215500000000 ] - [ 0.0002775600000000, -0.0000914000000000, 0.0007309900000000 ] - [ 0.0000069400000000, 0.0000925100000000, 0.0003380000000000 ] - [ -0.0001031000000000, -0.0000170700000000, 0.0003672500000000 ] - [ -0.0002179400000000, 0.0001946800000000, 0.0007309900000000 ] - [ 0.0023619700000000, -0.0001301000000000, -0.0010567800000000 ] - [ -0.0012143600000000, 0.0004125800000000, -0.0000913400000000 ] - [ 0.0000367700000000, -0.0000978300000000, 0.0003672500000000 ] - [ 0.0000766500000000, 0.0000522700000000, 0.0003380000000000 ] - [ -0.0007684700000000, -0.0000580400000000, -0.0003215500000000 ] - [ -0.0001850100000000, -0.0003204400000000, 0.0007551200000000 ] - [ 0.0012678100000000, -0.0001504400000000, 0.0006398300000000 ] - [ -0.0007641900000000, 0.0010227400000000, 0.0006398300000000 ] - [ 0.0000840600000000, 0.0000501900000000, 0.0003103000000000 ] - [ 0.0000014300000000, 0.0000978900000000, 0.0003103000000000 ] - [ -0.0001638000000000, -0.0002837100000000, -0.0003125800000000 ] - [ -0.0000259400000000, -0.0000449300000000, -0.0008014100000000 ] - [ 0.0039613900000000, 0.0014728800000000, 0.0026485000000000 ] - [ -0.0007051400000000, 0.0041671000000000, 0.0026485000000000 ] - [ 0.0000481700000000, -0.0000026700000000, -0.0005897500000000 ] - [ -0.0000264000000000, 0.0000403800000000, -0.0005897500000000 ] - [ -0.0022319900000000, -0.0038659200000000, 0.0017200200000000 ] - [ 0.0002806700000000, 0.0004861400000000, -0.0074957100000000 ] - [ 0.0007993600000000, -0.0000397400000000, -0.0007255300000000 ] - [ -0.0004340900000000, 0.0006724000000000, -0.0007255300000000 ] - [ -0.0001764100000000, -0.0000281400000000, -0.0002887400000000 ] - [ 0.0000638300000000, -0.0001668500000000, -0.0002887400000000 ] - [ -0.0003906600000000, -0.0006766500000000, -0.0009367700000000 ] - [ -0.0026090900000000, 0.0001336600000000, 0.0000418100000000 ] - [ -0.0000965500000000, 0.0001482800000000, -0.0006096500000000 ] - [ 0.0001766900000000, -0.0000094800000000, -0.0006096500000000 ] - [ 0.0014203000000000, -0.0021927100000000, 0.0000418100000000 ] - [ -0.0001499000000000, -0.0002596400000000, -0.0004554000000000 ] - [ 0.0006865600000000, 0.0011891700000000, 0.0006626900000000 ] - [ -0.0001921100000000, 0.0000247100000000, -0.0006653000000000 ] - [ -0.0011440400000000, 0.0023022800000000, 0.0008401100000000 ] - [ 0.0025658500000000, 0.0001603800000000, 0.0008401100000000 ] - [ 0.0001174600000000, -0.0001540200000000, -0.0006653000000000 ] - [ -0.0037773100000000, -0.0065425000000000, -0.0041786300000000 ] - [ 0.0000907600000000, 0.0001572000000000, -0.0015401300000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0091150700000000, 0.0003929900000000, -0.0001109200000000 ] - [ 0.0002136100000000, -0.0000737700000000, -0.0002592700000000 ] - [ -0.0001869300000000, -0.0002421900000000, 0.0003021600000000 ] - [ 0.0011376500000000, 0.0003462700000000, 0.0000321000000000 ] - [ 0.0012747700000000, -0.0008769800000000, 0.0003456400000000 ] - [ -0.0002257500000000, 0.0001296000000000, 0.0003718900000000 ] - [ -0.4627605100000000, 0.0001485800000000, 0.0004566800000000 ] - [ 0.0001396200000000, -0.0002220300000000, 0.0000425200000000 ] - [ -0.0002786800000000, -0.0000188200000000, 0.0000271900000000 ] - [ 0.0018372300000000, 0.0046817800000000, 0.0000623600000000 ] - [ 0.0014428700000000, -0.0044518000000000, 0.0001228400000000 ] - [ 0.0001013200000000, 0.0002420600000000, 0.0000383300000000 ] - [ -0.0082039700000000, -0.0002762400000000, -0.0001888900000000 ] - [ 0.0001189200000000, 0.0001594600000000, 0.0004539000000000 ] - [ -0.0002204400000000, -0.0002591400000000, -0.0002687600000000 ] - [ 0.0009135600000000, 0.0011752500000000, -0.0001033300000000 ] - [ 0.0008515400000000, -0.0006170700000000, 0.0001615200000000 ] - [ -0.0003475500000000, 0.0002899400000000, -0.0001941000000000 ] - [ 0.0035729200000000, -0.0006681400000000, -0.0021438900000000 ] - [ -0.0000411000000000, -0.0000948600000000, 0.0002341500000000 ] - [ 0.0003095600000000, -0.0000656400000000, -0.0000290200000000 ] - [ -0.0006872700000000, -0.0020179100000000, -0.0005212600000000 ] - [ -0.0005062000000000, 0.0002869200000000, 0.0004390400000000 ] - [ -0.0001125700000000, -0.0003597700000000, -0.0002130100000000 ] - [ 0.0001126400000000, 0.0001884500000000, -0.0001089400000000 ] - [ -0.0000036300000000, 0.0002368700000000, 0.0001277700000000 ] - [ 0.0001452700000000, 0.0000355900000000, -0.0000735800000000 ] - [ 0.0021192200000000, -0.0002755300000000, 0.0053865800000000 ] - [ -0.0027284500000000, -0.0002723300000000, 0.0002486100000000 ] - [ -0.0023568600000000, 0.0004570600000000, 0.0002518100000000 ] - [ 0.0041628100000000, 0.0012647200000000, -0.0028692700000000 ] - [ -0.0005818700000000, 0.0000528900000000, -0.0000890500000000 ] - [ 0.0000478600000000, 0.0002883700000000, -0.0003937900000000 ] - [ -0.0004695500000000, 0.0002344600000000, -0.0000816400000000 ] - [ -0.0009296000000000, 0.0021288900000000, -0.0005864100000000 ] - [ -0.0000712800000000, -0.0003173100000000, -0.0004159400000000 ] - [ 0.0972904100000000, 0.0732717600000000, -0.0005216400000000 ] - [ -0.0001576200000000, 0.0002410700000000, 0.0000159400000000 ] - [ 0.0002547100000000, 0.0000229500000000, 0.0000203900000000 ] - [ -0.0030645100000000, 0.0022215100000000, 0.0006548900000000 ] - [ -0.0062915300000000, 0.0042323600000000, -0.0007564500000000 ] - [ -0.0001053200000000, -0.0002227700000000, 0.0000098900000000 ] - [ -0.0000062600000000, 0.0000222100000000, -0.0000133900000000 ] - [ 0.0000237700000000, -0.0000274500000000, -0.0000304200000000 ] - [ 0.0000381800000000, 0.0000056500000000, -0.0000243700000000 ] - [ 0.0973862500000000, -0.0734316300000000, 0.0003482600000000 ] - [ -0.0064489700000000, -0.0044520900000000, -0.0001147100000000 ] - [ -0.0027624400000000, -0.0020434700000000, -0.0006675300000000 ] - [ 0.2377391500000000, -0.0001159800000000, -0.0000903500000000 ] - [ 0.0000013400000000, -0.0000208500000000, -0.0000310700000000 ] - [ 0.0000044300000000, -0.0000227700000000, -0.0000106200000000 ] - [ 0.0011172900000000, -0.0042950800000000, 0.0005186400000000 ] - [ 0.0010990300000000, 0.0043511400000000, -0.0006157800000000 ] - [ -0.0000124200000000, 0.0000013200000000, -0.0000225200000000 ] - [ -0.0001628100000000, 0.0003233500000000, 0.0001862900000000 ] - [ 0.0000427800000000, 0.0000955300000000, -0.0002532400000000 ] - [ 0.0003014300000000, 0.0001681300000000, -0.0000071500000000 ] - [ 0.0022260000000000, 0.0001879800000000, -0.0042523700000000 ] - [ -0.0019316100000000, -0.0010847000000000, 0.0003528600000000 ] - [ -0.0023893500000000, 0.0008886300000000, 0.0003322700000000 ] - [ 0.0032530800000000, 0.0007189100000000, 0.0023171500000000 ] - [ -0.0007224400000000, -0.0000656900000000, -0.0000053200000000 ] - [ -0.0000779900000000, 0.0003557300000000, 0.0005647500000000 ] - [ -0.0004120200000000, -0.0004302400000000, -0.0005521500000000 ] - [ -0.0004386000000000, 0.0019207300000000, 0.0004809200000000 ] - [ 0.0000729000000000, -0.0002808100000000, 0.0005494500000000 ] - [ 0.0038195800000000, -0.0013115600000000, 0.0028963000000000 ] - [ 0.0000695500000000, -0.0002659400000000, -0.0001947400000000 ] - [ 0.0001361500000000, -0.0000865900000000, -0.0000023300000000 ] - [ -0.0006746400000000, -0.0020440300000000, 0.0005041700000000 ] - [ -0.0003299600000000, -0.0001723400000000, 0.0000130800000000 ] - [ 0.0000875800000000, -0.0001720100000000, 0.0000429800000000 ] - [ -0.0003867500000000, -0.0000401200000000, 0.0000431000000000 ] - [ 0.0122173100000000, 0.0003725800000000, 0.0111101200000000 ] - [ 0.0020154300000000, -0.0055062100000000, -0.0053055900000000 ] - [ 0.0001680400000000, 0.0001254900000000, 0.0000572500000000 ] - [ 0.0001290200000000, -0.0000398600000000, -0.0000024000000000 ] - [ 0.0018346800000000, 0.0048430800000000, -0.0043381700000000 ] - [ -0.0003826200000000, 0.0000238300000000, -0.0001152400000000 ] - [ 0.0111906000000000, -0.0002993800000000, -0.0100492000000000 ] - [ 0.0023981800000000, -0.0053154800000000, 0.0049706700000000 ] - [ 0.0001702000000000, 0.0000788500000000, -0.0001014700000000 ] - [ 0.0001692300000000, -0.0001365900000000, -0.0001537400000000 ] - [ 0.0025644900000000, 0.0060611200000000, 0.0060187400000000 ] - [ 0.0256444500000000, -0.0000312400000000, -0.0036776400000000 ] - [ -0.0000433800000000, -0.0000769400000000, -0.0001363800000000 ] - [ 0.0001064900000000, 0.0000019400000000, -0.0000988800000000 ] - [ -0.0048183600000000, -0.0176480800000000, 0.0016422100000000 ] - [ -0.0000479600000000, 0.0000889100000000, 0.0001055700000000 ] - [ -0.0047332500000000, 0.0174259400000000, -0.0019494500000000 ] - [ 0.0024004700000000, 0.0000533400000000, 0.0012894900000000 ] - [ 0.0000334200000000, -0.0015542300000000, 0.0010397900000000 ] - [ 0.0025494000000000, -0.0000777900000000, -0.0010546900000000 ] - [ -0.0004069100000000, -0.0015292300000000, -0.0001229000000000 ] - [ -0.0004577600000000, 0.0015674300000000, -0.0000269900000000 ] - [ 0.0000363800000000, 0.0014990800000000, -0.0012403000000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0091485000000000, -0.0003394400000000, 0.0003238000000000 ] - [ -0.0002672100000000, 0.0001367400000000, 0.0005320300000000 ] - [ 0.0002592900000000, 0.0002495400000000, -0.0000291900000000 ] - [ -0.0011996800000000, -0.0003418600000000, 0.0002395500000000 ] - [ -0.0012311600000000, 0.0008047700000000, -0.0000729800000000 ] - [ 0.0001782300000000, -0.0002211200000000, -0.0000930700000000 ] - [ 0.4458431100000000, -0.0006062300000000, -0.0005918900000000 ] - [ 0.0001168600000000, -0.0002235500000000, 0.0000359200000000 ] - [ -0.0002372800000000, 0.0000208400000000, 0.0000531700000000 ] - [ -0.0013143600000000, -0.0046707000000000, 0.0000170100000000 ] - [ -0.0016952200000000, 0.0048886700000000, -0.0000438900000000 ] - [ 0.0001460800000000, 0.0002089300000000, 0.0000395500000000 ] - [ 0.0082141900000000, 0.0003764300000000, 0.0002215000000000 ] - [ -0.0001848700000000, -0.0000559400000000, -0.0004716500000000 ] - [ 0.0003474200000000, 0.0002750200000000, 0.0002484800000000 ] - [ -0.0009972200000000, -0.0011917100000000, 0.0000812900000000 ] - [ -0.0008157500000000, 0.0005335700000000, -0.0001825100000000 ] - [ 0.0002983900000000, -0.0003857900000000, 0.0001748000000000 ] - [ -0.0035627400000000, 0.0006419500000000, 0.0018680000000000 ] - [ 0.0000358800000000, 0.0001006500000000, -0.0005036500000000 ] - [ -0.0003192900000000, 0.0000709200000000, -0.0002516300000000 ] - [ 0.0006897300000000, 0.0020004600000000, 0.0002400900000000 ] - [ 0.0004882800000000, -0.0002547100000000, -0.0007108100000000 ] - [ 0.0000940200000000, 0.0003254000000000, -0.0000533400000000 ] - [ 0.0000683900000000, -0.0002998800000000, -0.0001273400000000 ] - [ 0.0000067200000000, -0.0000158500000000, -0.0003619800000000 ] - [ -0.0003270300000000, -0.0001459900000000, -0.0001760100000000 ] - [ -0.0019305000000000, 0.0003649800000000, -0.0056335200000000 ] - [ 0.0025533200000000, 0.0003572200000000, -0.0004944700000000 ] - [ 0.0023357500000000, -0.0006872400000000, -0.0004965100000000 ] - [ -0.0041473500000000, -0.0010484200000000, 0.0026234900000000 ] - [ 0.0003871100000000, 0.0000548900000000, -0.0001597400000000 ] - [ 0.0001448000000000, -0.0001485400000000, 0.0001491900000000 ] - [ 0.0002884800000000, -0.0003526800000000, -0.0001650100000000 ] - [ 0.0011361400000000, -0.0022177300000000, 0.0003417300000000 ] - [ 0.0000722900000000, 0.0000984300000000, 0.0001628700000000 ] - [ -0.0980747200000000, -0.0763575600000000, 0.0005719700000000 ] - [ -0.0001274800000000, 0.0002583800000000, 0.0000174700000000 ] - [ 0.0003211700000000, -0.0000248900000000, 0.0000178800000000 ] - [ 0.0025162100000000, -0.0022237000000000, -0.0006121700000000 ] - [ 0.0065799100000000, -0.0047090800000000, 0.0007952000000000 ] - [ -0.0001951700000000, -0.0002907000000000, 0.0000231300000000 ] - [ -0.0000579500000000, -0.0000262600000000, -0.0000275800000000 ] - [ -0.0000368700000000, -0.0000236200000000, -0.0000108200000000 ] - [ -0.0000130300000000, 0.0000481200000000, -0.0000184100000000 ] - [ -0.0984950200000000, 0.0769648200000000, -0.0003534500000000 ] - [ 0.0065114700000000, 0.0044135800000000, 0.0000794200000000 ] - [ 0.0027359900000000, 0.0021097200000000, 0.0006284000000000 ] - [ -0.2187455500000000, 0.0000442900000000, 0.0001762600000000 ] - [ 0.0000452900000000, -0.0000052900000000, -0.0000112200000000 ] - [ -0.0000627800000000, 0.0000113300000000, -0.0000271800000000 ] - [ -0.0010387400000000, 0.0042646500000000, -0.0005593500000000 ] - [ -0.0011266400000000, -0.0042489100000000, 0.0005790800000000 ] - [ 0.0000234100000000, 0.0000503800000000, -0.0000163000000000 ] - [ 0.0000370100000000, -0.0004034400000000, 0.0000261700000000 ] - [ 0.0001102100000000, -0.0001409100000000, 0.0004708200000000 ] - [ -0.0003049000000000, 0.0000007100000000, 0.0002171000000000 ] - [ -0.0022573800000000, -0.0003453500000000, 0.0044439600000000 ] - [ 0.0020791500000000, 0.0011507300000000, -0.0001431500000000 ] - [ 0.0022183000000000, -0.0008161300000000, -0.0001092900000000 ] - [ -0.0034034000000000, -0.0007809300000000, -0.0021014500000000 ] - [ 0.0006918900000000, -0.0000879500000000, 0.0002238700000000 ] - [ -0.0000385100000000, -0.0002338100000000, -0.0003408200000000 ] - [ 0.0005493500000000, 0.0003103600000000, 0.0007732900000000 ] - [ 0.0004293000000000, -0.0017397800000000, -0.0002754600000000 ] - [ 0.0000793200000000, 0.0003586100000000, -0.0003376300000000 ] - [ -0.0039351100000000, 0.0011053500000000, -0.0028000900000000 ] - [ 0.0000513700000000, 0.0000541900000000, 0.0002736900000000 ] - [ -0.0003705100000000, 0.0000935800000000, 0.0000814000000000 ] - [ 0.0009332000000000, 0.0020178000000000, -0.0004020700000000 ] - [ 0.0001966300000000, 0.0003858500000000, 0.0000840100000000 ] - [ 0.0000384700000000, 0.0003810300000000, 0.0000471300000000 ] - [ 0.0003503700000000, -0.0000237600000000, 0.0000764600000000 ] - [ -0.0121009800000000, -0.0004371700000000, -0.0109040600000000 ] - [ -0.0020818200000000, 0.0055024700000000, 0.0054424800000000 ] - [ -0.0000808900000000, -0.0001274000000000, 0.0000672600000000 ] - [ -0.0001631100000000, 0.0001075900000000, 0.0001218400000000 ] - [ -0.0017779400000000, -0.0047654600000000, 0.0044753200000000 ] - [ 0.0003948000000000, 0.0000017100000000, -0.0001110400000000 ] - [ -0.0111259200000000, 0.0003192600000000, 0.0097551200000000 ] - [ -0.0023601300000000, 0.0053171000000000, -0.0052052700000000 ] - [ -0.0001974300000000, -0.0000760500000000, -0.0001284500000000 ] - [ -0.0001507000000000, 0.0001110300000000, -0.0000677600000000 ] - [ -0.0025564200000000, -0.0060820900000000, -0.0062535400000000 ] - [ -0.0259394000000000, 0.0000262800000000, 0.0035030900000000 ] - [ 0.0000401100000000, 0.0000814600000000, -0.0000989100000000 ] - [ -0.0001011900000000, 0.0000055800000000, -0.0001309300000000 ] - [ 0.0047679700000000, 0.0175730500000000, -0.0018624500000000 ] - [ 0.0000447800000000, -0.0000891900000000, 0.0000963200000000 ] - [ 0.0046838900000000, -0.0173479500000000, 0.0021438400000000 ] - [ -0.0023892000000000, -0.0000375000000000, -0.0005520700000000 ] - [ -0.0000434200000000, 0.0015480500000000, -0.0003381600000000 ] - [ -0.0025552000000000, 0.0000738800000000, 0.0017496000000000 ] - [ 0.0004281200000000, 0.0015242100000000, 0.0007976500000000 ] - [ 0.0004514800000000, -0.0015814900000000, -0.0009131900000000 ] - [ -0.0000250000000000, -0.0014908000000000, 0.0002197700000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002407700000000, 0.0004170300000000, 0.0065151900000000 ] - [ -0.0002526300000000, 0.0001139800000000, 0.0001559500000000 ] - [ 0.0002250300000000, -0.0001617900000000, 0.0001559500000000 ] - [ -0.0001074100000000, -0.0000228200000000, 0.0000678000000000 ] - [ 0.0000339500000000, -0.0001044300000000, 0.0000678000000000 ] - [ 0.0000710500000000, 0.0001230600000000, 0.0001174800000000 ] - [ 0.0004034200000000, 0.0006987400000000, -0.1642414600000000 ] - [ 0.0001238600000000, -0.0002268100000000, 0.0001231100000000 ] - [ -0.0002583600000000, -0.0000061400000000, 0.0001231100000000 ] - [ 0.0001499100000000, 0.0000295500000000, -0.0000572200000000 ] - [ -0.0000493600000000, 0.0001446000000000, -0.0000572200000000 ] - [ 0.0001281300000000, 0.0002219400000000, 0.0001226000000000 ] - [ 0.0002660200000000, 0.0004607600000000, 0.0058118700000000 ] - [ 0.0001842300000000, 0.0001276200000000, -0.0000172000000000 ] - [ 0.0000184100000000, 0.0002233600000000, -0.0000172000000000 ] - [ -0.0001186600000000, -0.0000186800000000, -0.0000772600000000 ] - [ 0.0000431500000000, -0.0001121100000000, -0.0000772600000000 ] - [ -0.0001549200000000, -0.0002683300000000, 0.0000230600000000 ] - [ -0.0008412700000000, -0.0014571200000000, -0.0016045700000000 ] - [ 0.0002805100000000, -0.0000345600000000, -0.0004501600000000 ] - [ -0.0001701900000000, 0.0002256400000000, -0.0004501600000000 ] - [ -0.0001684900000000, -0.0002109400000000, 0.0000421000000000 ] - [ -0.0000984300000000, -0.0002513900000000, 0.0000421000000000 ] - [ 0.0001249500000000, 0.0002164200000000, -0.0002616800000000 ] - [ 0.0001227300000000, -0.0001402000000000, -0.0003511200000000 ] - [ 0.0001946400000000, 0.0000459500000000, -0.0004480600000000 ] - [ -0.0001841000000000, -0.0002382900000000, -0.0004437100000000 ] - [ 0.0017197300000000, 0.0000544800000000, -0.0015593200000000 ] - [ 0.0002810000000000, -0.0000835500000000, 0.0000320200000000 ] - [ 0.0002910900000000, 0.0000377900000000, 0.0000410400000000 ] - [ -0.0008126800000000, 0.0015165700000000, -0.0015593200000000 ] - [ -0.0001827800000000, 0.0000361900000000, -0.0003511200000000 ] - [ -0.0000575300000000, 0.0001915400000000, -0.0004480600000000 ] - [ -0.0001128200000000, 0.0002709800000000, 0.0000410400000000 ] - [ -0.0002128600000000, 0.0002015700000000, 0.0000320200000000 ] - [ -0.0001143100000000, -0.0002785800000000, -0.0004437100000000 ] - [ 0.0005134400000000, 0.0008893000000000, 0.0531212400000000 ] - [ -0.0001223700000000, 0.0002126100000000, -0.0002352100000000 ] - [ 0.0002453100000000, 0.0000003300000000, -0.0002352100000000 ] - [ -0.0001476000000000, -0.0000696400000000, 0.0000410400000000 ] - [ 0.0000134900000000, -0.0001626500000000, 0.0000410400000000 ] - [ -0.0001203200000000, -0.0002084100000000, -0.0003144400000000 ] - [ 0.0000134300000000, 0.0000138900000000, -0.0002661700000000 ] - [ -0.0000108600000000, -0.0000014400000000, -0.0003463800000000 ] - [ -0.0000037100000000, -0.0000007500000000, -0.0002677700000000 ] - [ -0.0001985000000000, 0.0003218400000000, 0.0531614600000000 ] - [ 0.0000658300000000, -0.0001128800000000, -0.0000047300000000 ] - [ -0.0001530500000000, 0.0001005700000000, 0.0000038700000000 ] - [ 0.0003779700000000, -0.0000109800000000, 0.0531614600000000 ] - [ 0.0000053100000000, 0.0000185800000000, -0.0002661700000000 ] - [ 0.0000041900000000, -0.0000101200000000, -0.0003463800000000 ] - [ 0.0001636200000000, -0.0000822600000000, 0.0000038700000000 ] - [ -0.0001306700000000, 0.0000005700000000, -0.0000047300000000 ] - [ 0.0000012100000000, -0.0000035900000000, -0.0002677700000000 ] - [ -0.0001994100000000, 0.0001407100000000, -0.0000483800000000 ] - [ -0.0001629800000000, -0.0000357600000000, -0.0002017900000000 ] - [ 0.0000961900000000, 0.0003114900000000, -0.0002104100000000 ] - [ -0.0015773500000000, -0.0000997100000000, -0.0014817000000000 ] - [ -0.0002185800000000, 0.0001520800000000, 0.0003045500000000 ] - [ -0.0004462500000000, -0.0000815500000000, 0.0003036800000000 ] - [ 0.0007023300000000, -0.0014158800000000, -0.0014817000000000 ] - [ 0.0002215600000000, -0.0001023400000000, -0.0000483800000000 ] - [ 0.0000505200000000, -0.0001590200000000, -0.0002017900000000 ] - [ 0.0001525000000000, -0.0004272400000000, 0.0003036800000000 ] - [ 0.0002409900000000, -0.0001132600000000, 0.0003045500000000 ] - [ 0.0002216700000000, 0.0002390500000000, -0.0002104100000000 ] - [ 0.0007095700000000, 0.0012290200000000, -0.0015168700000000 ] - [ -0.0001053300000000, -0.0001906500000000, -0.0002694200000000 ] - [ -0.0001124400000000, -0.0001865400000000, -0.0002694200000000 ] - [ 0.0004929800000000, 0.0002219700000000, 0.0002454800000000 ] - [ -0.0000542600000000, 0.0005379200000000, 0.0002454800000000 ] - [ 0.0000607700000000, 0.0001052500000000, -0.0001866800000000 ] - [ -0.0000276600000000, -0.0000479100000000, 0.0009528600000000 ] - [ 0.0030424000000000, 0.0000366300000000, 0.0009109800000000 ] - [ -0.0014894700000000, 0.0026531100000000, 0.0009109800000000 ] - [ 0.0000371400000000, -0.0000088100000000, 0.0003847500000000 ] - [ -0.0000261900000000, 0.0000277600000000, 0.0003847500000000 ] - [ -0.0009228600000000, -0.0015984300000000, -0.0000770500000000 ] - [ -0.0000017000000000, -0.0000029500000000, 0.0008302000000000 ] - [ -0.0023383800000000, 0.0000608300000000, 0.0001277900000000 ] - [ 0.0012218700000000, -0.0019946800000000, 0.0001277900000000 ] - [ -0.0000147900000000, -0.0000119000000000, 0.0002897800000000 ] - [ -0.0000029100000000, -0.0000187600000000, 0.0002897800000000 ] - [ 0.0017766500000000, 0.0030772400000000, 0.0011889200000000 ] - [ -0.0024899000000000, -0.0002000500000000, -0.0020218500000000 ] - [ -0.0000004400000000, 0.0000162500000000, 0.0002719900000000 ] - [ 0.0000143000000000, 0.0000077400000000, 0.0002719900000000 ] - [ 0.0010717000000000, -0.0022563400000000, -0.0020218500000000 ] - [ 0.0000019500000000, 0.0000033800000000, 0.0005295000000000 ] - [ -0.0014313200000000, -0.0024791100000000, -0.0016917900000000 ] - [ 0.0016820800000000, 0.0000859900000000, 0.0010730300000000 ] - [ 0.0009645500000000, -0.0015103500000000, 0.0012114700000000 ] - [ -0.0017902800000000, 0.0000801500000000, 0.0012114700000000 ] - [ -0.0007665700000000, 0.0014997200000000, 0.0010730300000000 ] - [ 0.0008111600000000, 0.0014049700000000, 0.0002272600000000 ] - [ -0.0009162700000000, -0.0015870200000000, 0.0003862600000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001947100000000, -0.0003372400000000, -0.0061815900000000 ] - [ 0.0002219000000000, -0.0000542000000000, 0.0001151200000000 ] - [ -0.0001578900000000, 0.0001650700000000, 0.0001151200000000 ] - [ 0.0000396900000000, 0.0000210900000000, 0.0001962200000000 ] - [ -0.0000015800000000, 0.0000449200000000, 0.0001962200000000 ] - [ -0.0001153900000000, -0.0001998500000000, 0.0001579700000000 ] - [ -0.0006542500000000, -0.0011332000000000, 0.1643661300000000 ] - [ 0.0001170200000000, -0.0002021600000000, -0.0000439300000000 ] - [ -0.0002335900000000, 0.0000002600000000, -0.0000439300000000 ] - [ 0.0003761700000000, -0.0000349800000000, 0.0001350900000000 ] - [ -0.0002183800000000, 0.0003082800000000, 0.0001350900000000 ] - [ 0.0001363600000000, 0.0002361900000000, -0.0000440700000000 ] - [ -0.0002246000000000, -0.0003890100000000, -0.0058798800000000 ] - [ -0.0002317200000000, -0.0000230800000000, -0.0000003000000000 ] - [ 0.0000958700000000, -0.0002122200000000, -0.0000003000000000 ] - [ 0.0000044700000000, 0.0000002900000000, 0.0000690300000000 ] - [ -0.0000019800000000, 0.0000040200000000, 0.0000690300000000 ] - [ 0.0001048900000000, 0.0001816800000000, -0.0000396400000000 ] - [ 0.0008246200000000, 0.0014282800000000, 0.0013397900000000 ] - [ -0.0002821700000000, 0.0000350000000000, 0.0001843200000000 ] - [ 0.0001713900000000, -0.0002268700000000, 0.0001843200000000 ] - [ 0.0001677600000000, 0.0002060900000000, -0.0002960400000000 ] - [ 0.0000946000000000, 0.0002483300000000, -0.0002960400000000 ] - [ -0.0001487800000000, -0.0002577000000000, 0.0000008900000000 ] - [ 0.0000596000000000, 0.0000354500000000, 0.0001023800000000 ] - [ -0.0001959000000000, 0.0001694900000000, 0.0002065900000000 ] - [ -0.0000220900000000, 0.0001316600000000, 0.0001897700000000 ] - [ -0.0015093100000000, 0.0000435200000000, 0.0012986900000000 ] - [ -0.0004508600000000, 0.0001692000000000, -0.0002654400000000 ] - [ -0.0002958000000000, -0.0002586900000000, -0.0002708700000000 ] - [ 0.0007923400000000, -0.0012853400000000, 0.0012986900000000 ] - [ 0.0000009000000000, 0.0000693400000000, 0.0001023800000000 ] - [ 0.0002447300000000, -0.0000849100000000, 0.0002065900000000 ] - [ -0.0000761300000000, -0.0003855200000000, -0.0002708700000000 ] - [ 0.0003719600000000, -0.0003058600000000, -0.0002654400000000 ] - [ 0.0001250700000000, 0.0000467000000000, 0.0001897700000000 ] - [ 0.0003393400000000, 0.0005877500000000, -0.0531000100000000 ] - [ -0.0001308600000000, 0.0002177700000000, 0.0002657900000000 ] - [ 0.0002540200000000, -0.0000044400000000, 0.0002657900000000 ] - [ -0.0003716100000000, 0.0000752500000000, -0.0000152500000000 ] - [ 0.0002509800000000, -0.0002842000000000, -0.0000152500000000 ] - [ -0.0001451100000000, -0.0002513300000000, 0.0003408200000000 ] - [ -0.0000412100000000, 0.0000378900000000, 0.0002243900000000 ] - [ -0.0000320000000000, -0.0000492300000000, 0.0003046700000000 ] - [ 0.0000548600000000, 0.0000317300000000, 0.0002230400000000 ] - [ 0.0007415100000000, -0.0013674900000000, -0.0532159000000000 ] - [ -0.0000071900000000, 0.0000749500000000, -0.0000339800000000 ] - [ 0.0001798100000000, -0.0000446400000000, -0.0000368700000000 ] - [ -0.0015550400000000, -0.0000415800000000, -0.0532159000000000 ] - [ 0.0000534200000000, -0.0000167400000000, 0.0002243900000000 ] - [ -0.0000266400000000, -0.0000523300000000, 0.0003046700000000 ] - [ -0.0001285600000000, 0.0001334000000000, -0.0000368700000000 ] - [ 0.0000685000000000, 0.0000312400000000, -0.0000339800000000 ] - [ 0.0000000500000000, 0.0000633800000000, 0.0002230400000000 ] - [ 0.0000879600000000, -0.0002584200000000, 0.0002621300000000 ] - [ 0.0003380200000000, 0.0000252100000000, 0.0004221200000000 ] - [ -0.0001544700000000, -0.0001315800000000, 0.0004197900000000 ] - [ 0.0016521300000000, -0.0000669400000000, 0.0017094200000000 ] - [ 0.0003428800000000, -0.0000394900000000, -0.0001039300000000 ] - [ 0.0002530500000000, 0.0000914800000000, -0.0000820700000000 ] - [ -0.0008840400000000, 0.0013973100000000, 0.0017094200000000 ] - [ -0.0002677800000000, -0.0000530300000000, 0.0002621300000000 ] - [ -0.0001471700000000, 0.0003053400000000, 0.0004221200000000 ] - [ -0.0000473100000000, 0.0002648900000000, -0.0000820700000000 ] - [ -0.0002056400000000, 0.0002771900000000, -0.0001039300000000 ] - [ -0.0000367200000000, -0.0001995700000000, 0.0004197900000000 ] - [ -0.0008787500000000, -0.0015220400000000, 0.0016249700000000 ] - [ 0.0002419500000000, -0.0000490100000000, 0.0003559700000000 ] - [ -0.0001634200000000, 0.0001850300000000, 0.0003559700000000 ] - [ -0.0002003000000000, -0.0002343800000000, -0.0001698300000000 ] - [ -0.0001028300000000, -0.0002906600000000, -0.0001698300000000 ] - [ 0.0001003000000000, 0.0001737200000000, 0.0002736800000000 ] - [ -0.0000080700000000, -0.0000139900000000, -0.0008486300000000 ] - [ -0.0029721300000000, -0.0000927500000000, -0.0008315600000000 ] - [ 0.0014057400000000, -0.0026203200000000, -0.0008315600000000 ] - [ 0.0000378700000000, 0.0000147800000000, -0.0002646500000000 ] - [ -0.0000061400000000, 0.0000401800000000, -0.0002646500000000 ] - [ 0.0009506300000000, 0.0016465400000000, 0.0001575800000000 ] - [ 0.0000116500000000, 0.0000201700000000, -0.0010242800000000 ] - [ 0.0023588500000000, -0.0000479100000000, -0.0002868800000000 ] - [ -0.0012209200000000, 0.0020188700000000, -0.0002868800000000 ] - [ -0.0000062200000000, 0.0000074000000000, -0.0005111800000000 ] - [ 0.0000095200000000, -0.0000016800000000, -0.0005111800000000 ] - [ -0.0018008300000000, -0.0031191300000000, -0.0013451300000000 ] - [ 0.0025211800000000, 0.0002042000000000, 0.0017491500000000 ] - [ -0.0000048600000000, -0.0000098300000000, -0.0005191900000000 ] - [ -0.0000060900000000, -0.0000091200000000, -0.0005191900000000 ] - [ -0.0010837500000000, 0.0022855000000000, 0.0017491500000000 ] - [ -0.0000069200000000, -0.0000119900000000, -0.0002930500000000 ] - [ 0.0014183800000000, 0.0024567000000000, 0.0019826700000000 ] - [ -0.0017115800000000, -0.0000691000000000, -0.0003950700000000 ] - [ -0.0009368000000000, 0.0014707000000000, -0.0005393600000000 ] - [ 0.0017420700000000, -0.0000759400000000, -0.0005393600000000 ] - [ 0.0007959500000000, -0.0015168200000000, -0.0003950700000000 ] - [ -0.0008010300000000, -0.0013874200000000, -0.0012054200000000 ] - [ 0.0009471300000000, 0.0016404800000000, -0.0013856000000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005161200000000, 0.0000510900000000, 0.0001843500000000 ] - [ 0.0076553800000000, -0.0007690500000000, -0.0016147300000000 ] - [ -0.0033957100000000, -0.0072767400000000, 0.0007733400000000 ] - [ 0.0001717600000000, -0.0000991800000000, 0.0001505100000000 ] - [ 0.0002492100000000, 0.0000255400000000, 0.0002061000000000 ] - [ -0.0043896400000000, 0.0068490400000000, 0.0004343600000000 ] - [ -0.0083312500000000, -0.0005620300000000, 0.0002544700000000 ] - [ 0.0002919700000000, -0.0002125400000000, -0.0001686100000000 ] - [ -0.0004562600000000, -0.0003143700000000, 0.0002106600000000 ] - [ 0.0016757500000000, 0.0009126500000000, 0.0000802800000000 ] - [ 0.0006970400000000, -0.0008808800000000, 0.0000526700000000 ] - [ -0.0001920700000000, 0.0005704900000000, 0.0001660200000000 ] - [ -0.4491766900000000, -0.0004623300000000, -0.0163816400000000 ] - [ 0.0000113300000000, 0.0000722500000000, 0.0000447200000000 ] - [ 0.0000370200000000, -0.0000661300000000, 0.0000329000000000 ] - [ 0.0031977400000000, -0.0064230100000000, -0.0004915300000000 ] - [ 0.0029539900000000, 0.0065577700000000, -0.0006712300000000 ] - [ -0.0000766000000000, -0.0000056700000000, 0.0000343200000000 ] - [ 0.0002402500000000, -0.0000420300000000, -0.0003549600000000 ] - [ -0.0040974600000000, 0.0008340700000000, 0.0042733000000000 ] - [ 0.0041506400000000, 0.0006413300000000, 0.0020642000000000 ] - [ -0.0001114400000000, -0.0001102300000000, -0.0003183000000000 ] - [ -0.0000302700000000, -0.0000181000000000, -0.0002146300000000 ] - [ -0.0012834700000000, -0.0049503400000000, 0.0021712400000000 ] - [ -0.0010203600000000, 0.0046049500000000, 0.0021588800000000 ] - [ -0.0034298900000000, -0.0004121300000000, 0.0035912100000000 ] - [ 0.0035975100000000, 0.0000011100000000, 0.0025765500000000 ] - [ 0.0003948600000000, 0.0000363100000000, 0.0001108900000000 ] - [ -0.0003804900000000, 0.0002177100000000, -0.0000549000000000 ] - [ -0.0002938200000000, -0.0002732200000000, -0.0000883400000000 ] - [ 0.0002796200000000, 0.0001693200000000, -0.0003754500000000 ] - [ -0.0089816300000000, 0.0001446700000000, -0.0043207300000000 ] - [ 0.0002513700000000, 0.0067816900000000, -0.0064444100000000 ] - [ -0.0001070900000000, 0.0000495200000000, -0.0002069500000000 ] - [ -0.0000271000000000, 0.0000758900000000, -0.0003445000000000 ] - [ 0.0005747000000000, -0.0070845000000000, -0.0062686300000000 ] - [ 0.0036215600000000, -0.0001164900000000, 0.0024660000000000 ] - [ -0.0004476600000000, 0.0000803500000000, 0.0000591800000000 ] - [ 0.0001870900000000, 0.0004115500000000, -0.0002693700000000 ] - [ -0.0014456300000000, 0.0005857200000000, 0.0007035700000000 ] - [ -0.0012341500000000, 0.0009966700000000, -0.0012598200000000 ] - [ 0.0002034200000000, -0.0003754100000000, -0.0002054200000000 ] - [ -0.0000005400000000, 0.0001358800000000, -0.0000396700000000 ] - [ 0.0002723400000000, -0.0000610400000000, 0.0000071100000000 ] - [ 0.0001773200000000, -0.0000767600000000, 0.0000436600000000 ] - [ 0.0038107500000000, 0.0005827400000000, 0.0020726300000000 ] - [ -0.0017005100000000, -0.0010721900000000, -0.0009352700000000 ] - [ -0.0006613800000000, -0.0010383300000000, 0.0002727400000000 ] - [ 0.0025647400000000, 0.0002122500000000, -0.0049335700000000 ] - [ -0.0002515500000000, 0.0001249600000000, 0.0000232200000000 ] - [ 0.0002887900000000, 0.0000359800000000, -0.0002476600000000 ] - [ -0.0001639200000000, -0.0010634900000000, 0.0007473400000000 ] - [ 0.0008585300000000, 0.0007782000000000, 0.0005746600000000 ] - [ -0.0000059700000000, -0.0003299700000000, -0.0003293000000000 ] - [ -0.0000946000000000, 0.0000285200000000, 0.0000189600000000 ] - [ 0.0000495000000000, -0.0000587900000000, 0.0000129500000000 ] - [ 0.0000912500000000, 0.0000747100000000, 0.0000129800000000 ] - [ 0.2201751400000000, -0.0012380700000000, 0.0056970700000000 ] - [ -0.0077762900000000, 0.0073130800000000, 0.0022339900000000 ] - [ -0.0075502400000000, -0.0079995500000000, 0.0026358700000000 ] - [ 0.0976887100000000, -0.0787274300000000, -0.0031280800000000 ] - [ -0.0000734400000000, -0.0000798900000000, 0.0000263000000000 ] - [ -0.0000649800000000, 0.0000674200000000, 0.0000285800000000 ] - [ 0.0011964700000000, 0.0058506100000000, -0.0008495300000000 ] - [ -0.0046075900000000, 0.0008503600000000, -0.0007014000000000 ] - [ 0.0000848300000000, 0.0000135800000000, 0.0000269100000000 ] - [ 0.0952870900000000, 0.0784324400000000, 0.0136519000000000 ] - [ 0.0000515900000000, -0.0001151600000000, -0.0000573400000000 ] - [ -0.0000785300000000, 0.0000098900000000, -0.0000634900000000 ] - [ -0.0041261900000000, -0.0008933900000000, -0.0004857700000000 ] - [ 0.0009382900000000, -0.0064853600000000, -0.0004227200000000 ] - [ 0.0000600100000000, 0.0000505800000000, -0.0000607800000000 ] - [ -0.0064754400000000, 0.0003556000000000, 0.0004280800000000 ] - [ 0.0006618800000000, -0.0000598400000000, 0.0010382800000000 ] - [ -0.0001717900000000, -0.0003383600000000, -0.0001602300000000 ] - [ 0.0017292500000000, -0.0009612800000000, -0.0000652800000000 ] - [ 0.0014584400000000, 0.0009882700000000, 0.0000191500000000 ] - [ 0.0000928500000000, 0.0004823000000000, -0.0000505900000000 ] - [ -0.0001242500000000, 0.0000327700000000, 0.0001110000000000 ] - [ 0.0196521500000000, -0.0006178900000000, 0.0054914100000000 ] - [ -0.0035468400000000, -0.0145582400000000, -0.0043276000000000 ] - [ 0.0000634500000000, -0.0000450900000000, 0.0000779400000000 ] - [ 0.0000996600000000, -0.0000000600000000, 0.0000847200000000 ] - [ -0.0049054600000000, 0.0154475600000000, -0.0039711000000000 ] - [ 0.0026560000000000, 0.0001586300000000, -0.0036968100000000 ] - [ -0.0001165200000000, -0.0002700600000000, -0.0006961800000000 ] - [ 0.0004731000000000, 0.0000266100000000, 0.0012286700000000 ] - [ -0.0002540800000000, -0.0017598000000000, 0.0015997200000000 ] - [ -0.0001010200000000, 0.0001015700000000, -0.0000002600000000 ] - [ 0.0013595100000000, 0.0043827300000000, 0.0040678400000000 ] - [ 0.0358878100000000, 0.0013902400000000, 0.0218322200000000 ] - [ -0.0000405900000000, -0.0001003700000000, 0.0006917900000000 ] - [ 0.0001247000000000, 0.0000126000000000, 0.0004781000000000 ] - [ 0.0072386400000000, -0.0162464000000000, -0.0106807400000000 ] - [ -0.0000461700000000, 0.0000997600000000, -0.0001442000000000 ] - [ 0.0068277100000000, 0.0159416400000000, -0.0119337200000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005512000000000, 0.0000185800000000, 0.0000903500000000 ] - [ -0.0077109500000000, 0.0008335500000000, 0.0018781400000000 ] - [ 0.0035018300000000, 0.0073139700000000, -0.0005056400000000 ] - [ -0.0002499400000000, 0.0001047700000000, 0.0001251700000000 ] - [ -0.0001938100000000, -0.0000903500000000, 0.0000693300000000 ] - [ 0.0043692300000000, -0.0069685900000000, -0.0001589800000000 ] - [ 0.0080872200000000, 0.0001003800000000, -0.0002299100000000 ] - [ -0.0000244800000000, -0.0002324900000000, 0.0002474700000000 ] - [ -0.0000578400000000, 0.0003218100000000, -0.0001307700000000 ] - [ -0.0011599300000000, -0.0009206200000000, -0.0000054600000000 ] - [ -0.0009547200000000, 0.0013254200000000, 0.0000209900000000 ] - [ 0.0004484400000000, -0.0001126900000000, -0.0000891900000000 ] - [ 0.4665455300000000, 0.0006471500000000, 0.0175500500000000 ] - [ -0.0000793800000000, 0.0000138300000000, -0.0000590000000000 ] - [ 0.0000702700000000, 0.0000685100000000, -0.0000481200000000 ] - [ -0.0033021600000000, 0.0064489800000000, 0.0004755800000000 ] - [ -0.0029089500000000, -0.0066801900000000, 0.0006579400000000 ] - [ 0.0000326800000000, -0.0000963900000000, -0.0000462900000000 ] - [ -0.0002435800000000, 0.0000364600000000, 0.0000810700000000 ] - [ 0.0040969500000000, -0.0008370400000000, -0.0045372500000000 ] - [ -0.0041824800000000, -0.0006336200000000, -0.0023534800000000 ] - [ 0.0001115700000000, 0.0001046000000000, 0.0000474500000000 ] - [ 0.0000289900000000, 0.0000257100000000, -0.0000557600000000 ] - [ 0.0012695600000000, 0.0049444500000000, -0.0024442700000000 ] - [ 0.0012071000000000, -0.0047406900000000, -0.0024254600000000 ] - [ 0.0034346800000000, 0.0006355100000000, -0.0038373000000000 ] - [ -0.0037969200000000, -0.0001190200000000, -0.0028371900000000 ] - [ -0.0002054100000000, 0.0000662600000000, -0.0003518800000000 ] - [ 0.0002044000000000, -0.0001261300000000, -0.0001879500000000 ] - [ 0.0002967900000000, 0.0000598700000000, -0.0001542700000000 ] - [ -0.0002875200000000, 0.0000461500000000, 0.0001277800000000 ] - [ 0.0087883500000000, -0.0000340900000000, 0.0040657400000000 ] - [ -0.0000617000000000, -0.0066975400000000, 0.0062328200000000 ] - [ -0.0000767300000000, -0.0001623200000000, -0.0000384500000000 ] - [ 0.0002197700000000, -0.0001776300000000, 0.0000947900000000 ] - [ -0.0005763500000000, 0.0068971300000000, 0.0060532500000000 ] - [ -0.0033722800000000, 0.0005623000000000, -0.0024346200000000 ] - [ 0.0001933700000000, 0.0003692800000000, -0.0000364900000000 ] - [ 0.0003244300000000, -0.0004163500000000, 0.0002995200000000 ] - [ 0.0009505700000000, -0.0005884800000000, -0.0006815900000000 ] - [ 0.0014884700000000, -0.0014279400000000, 0.0012777900000000 ] - [ -0.0004799100000000, -0.0000927800000000, 0.0002268700000000 ] - [ -0.0000364300000000, -0.0000904200000000, -0.0000003100000000 ] - [ -0.0003282100000000, 0.0000105100000000, -0.0000527100000000 ] - [ -0.0001212400000000, 0.0000700500000000, -0.0000890500000000 ] - [ -0.0038858900000000, -0.0005844400000000, -0.0021120800000000 ] - [ 0.0017439200000000, 0.0010127500000000, 0.0008899500000000 ] - [ 0.0007047600000000, 0.0011058200000000, -0.0003185200000000 ] - [ -0.0025187000000000, -0.0002736500000000, 0.0048939100000000 ] - [ 0.0003221600000000, -0.0001109900000000, -0.0000652300000000 ] - [ -0.0003189500000000, -0.0001041100000000, 0.0002067200000000 ] - [ 0.0002008300000000, 0.0011293300000000, -0.0007938200000000 ] - [ -0.0009244700000000, -0.0007664300000000, -0.0006209800000000 ] - [ -0.0000307700000000, 0.0003825400000000, 0.0002858300000000 ] - [ -0.0000430700000000, -0.0001130100000000, 0.0001930200000000 ] - [ 0.0000933500000000, -0.0000078600000000, 0.0002019400000000 ] - [ -0.0000785000000000, 0.0000897300000000, 0.0002000300000000 ] - [ -0.2394659800000000, 0.0011013800000000, -0.0068836500000000 ] - [ 0.0079424000000000, -0.0072636500000000, -0.0020280200000000 ] - [ 0.0074056900000000, 0.0080913300000000, -0.0024232900000000 ] - [ -0.0968308300000000, 0.0750173400000000, 0.0031069400000000 ] - [ 0.0000308300000000, -0.0000816700000000, 0.0001927700000000 ] - [ -0.0000671400000000, 0.0000420500000000, 0.0001892600000000 ] - [ -0.0010674500000000, -0.0059906700000000, 0.0010739800000000 ] - [ 0.0046279200000000, -0.0006760700000000, 0.0009184200000000 ] - [ 0.0000734500000000, 0.0000551100000000, 0.0001875900000000 ] - [ -0.0944301000000000, -0.0750797700000000, -0.0130485600000000 ] - [ 0.0000582900000000, -0.0000959700000000, 0.0001444100000000 ] - [ -0.0001662500000000, -0.0000042000000000, 0.0001538400000000 ] - [ 0.0043908900000000, 0.0008744000000000, 0.0005834200000000 ] - [ -0.0010843800000000, 0.0067414000000000, 0.0005106300000000 ] - [ 0.0000644300000000, 0.0001478900000000, 0.0001499900000000 ] - [ 0.0064630200000000, -0.0004191600000000, -0.0002618700000000 ] - [ -0.0006257000000000, 0.0000061600000000, -0.0008876100000000 ] - [ 0.0001069400000000, 0.0003401900000000, 0.0003126600000000 ] - [ -0.0016653700000000, 0.0009662100000000, 0.0002022600000000 ] - [ -0.0014982600000000, -0.0009338300000000, 0.0001143300000000 ] - [ -0.0000528900000000, -0.0004174000000000, 0.0002040400000000 ] - [ 0.0001315000000000, -0.0000180100000000, -0.0003435500000000 ] - [ -0.0194874300000000, 0.0006109800000000, -0.0056629000000000 ] - [ 0.0035852700000000, 0.0146248200000000, 0.0041140600000000 ] - [ -0.0000711800000000, 0.0000449700000000, -0.0003189300000000 ] - [ -0.0000934400000000, -0.0000139900000000, -0.0003245600000000 ] - [ 0.0049610800000000, -0.0155158300000000, 0.0037526200000000 ] - [ -0.0026476200000000, -0.0001594900000000, 0.0034574900000000 ] - [ 0.0001138900000000, 0.0002826000000000, 0.0004442200000000 ] - [ -0.0004693500000000, -0.0000243900000000, -0.0014887300000000 ] - [ 0.0002440400000000, 0.0017717800000000, -0.0018593800000000 ] - [ 0.0001018800000000, -0.0001051200000000, 0.0002364800000000 ] - [ -0.0013734100000000, -0.0043855200000000, -0.0038366500000000 ] - [ -0.0361903000000000, -0.0013817400000000, -0.0212398100000000 ] - [ 0.0000431000000000, 0.0001016900000000, 0.0000521500000000 ] - [ -0.0001183400000000, -0.0000073100000000, 0.0002283400000000 ] - [ -0.0072376700000000, 0.0162336700000000, 0.0113821100000000 ] - [ 0.0000631000000000, -0.0000967000000000, -0.0008237700000000 ] - [ -0.0068397500000000, -0.0159229600000000, 0.0109278000000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000667900000000, 0.0001156900000000, 0.0006712900000000 ] - [ -0.0010280000000000, -0.0002285000000000, 0.0004618500000000 ] - [ 0.0003161100000000, -0.0010045300000000, 0.0004618500000000 ] - [ -0.0001134900000000, 0.0000298200000000, 0.0001877000000000 ] - [ 0.0000825700000000, -0.0000833800000000, 0.0001877000000000 ] - [ 0.0009566100000000, 0.0016569000000000, 0.0003841500000000 ] - [ -0.0003410900000000, -0.0005907800000000, 0.0059035800000000 ] - [ -0.0003212400000000, -0.0002577900000000, 0.0000307600000000 ] - [ -0.0000626400000000, -0.0004071000000000, 0.0000307600000000 ] - [ 0.0001861700000000, 0.0001528400000000, -0.0000367400000000 ] - [ 0.0000392800000000, 0.0002376500000000, -0.0000367400000000 ] - [ 0.0003174300000000, 0.0005498000000000, 0.0000701100000000 ] - [ -0.0169701400000000, -0.0293931400000000, -0.1662892000000000 ] - [ -0.0000789400000000, 0.0001222700000000, 0.0001812500000000 ] - [ 0.0001453600000000, -0.0000072300000000, 0.0001812500000000 ] - [ 0.0010933500000000, -0.0001045700000000, -0.0005656100000000 ] - [ -0.0006372400000000, 0.0008945900000000, -0.0005656100000000 ] - [ -0.0000659500000000, -0.0001142300000000, 0.0001667400000000 ] - [ -0.0001438900000000, -0.0002492300000000, -0.0007260100000000 ] - [ 0.0005433700000000, 0.0009670900000000, 0.0004351000000000 ] - [ 0.0005658400000000, 0.0009541100000000, 0.0004351000000000 ] - [ 0.0001086600000000, 0.0000009600000000, -0.0003986800000000 ] - [ -0.0000535000000000, 0.0000945800000000, -0.0003986800000000 ] - [ -0.0013963200000000, -0.0024184900000000, 0.0012860700000000 ] - [ -0.0004030700000000, 0.0008401800000000, 0.0005591900000000 ] - [ 0.0008468200000000, -0.0000344100000000, -0.0003373800000000 ] - [ -0.0005406300000000, -0.0011385700000000, -0.0004630400000000 ] - [ 0.0003646200000000, 0.0000625600000000, -0.0007842100000000 ] - [ -0.0001158300000000, 0.0000451300000000, -0.0003767100000000 ] - [ -0.0000540000000000, -0.0000960300000000, -0.0003594100000000 ] - [ -0.0001281300000000, 0.0003470500000000, -0.0007842100000000 ] - [ 0.0009291500000000, 0.0000710200000000, 0.0005591900000000 ] - [ -0.0004532100000000, 0.0007161600000000, -0.0003373800000000 ] - [ -0.0000561700000000, -0.0000947800000000, -0.0003594100000000 ] - [ 0.0000970000000000, -0.0000777400000000, -0.0003767100000000 ] - [ -0.0007157100000000, -0.0010374900000000, -0.0004630400000000 ] - [ 0.0010896600000000, 0.0018873400000000, -0.0016509600000000 ] - [ 0.0000142000000000, 0.0001357200000000, -0.0002667800000000 ] - [ 0.0001104400000000, 0.0000801600000000, -0.0002667800000000 ] - [ -0.0000347100000000, -0.0000322500000000, 0.0003445000000000 ] - [ -0.0000105700000000, -0.0000461900000000, 0.0003445000000000 ] - [ -0.0003450000000000, -0.0005975600000000, -0.0005997300000000 ] - [ 0.0000407000000000, 0.0001544100000000, -0.0002650000000000 ] - [ 0.0005899500000000, 0.0000038600000000, -0.0007439000000000 ] - [ -0.0000221000000000, -0.0001423700000000, -0.0002797400000000 ] - [ 0.0008719800000000, -0.0012574100000000, -0.0019883500000000 ] - [ -0.0000737300000000, -0.0001699000000000, 0.0003215000000000 ] - [ -0.0000587000000000, 0.0001039100000000, 0.0003444400000000 ] - [ -0.0015249400000000, 0.0001264500000000, -0.0019883500000000 ] - [ 0.0001133700000000, 0.0001124500000000, -0.0002650000000000 ] - [ -0.0002916400000000, 0.0005128400000000, -0.0007439000000000 ] - [ 0.0001193300000000, 0.0000011200000000, 0.0003444400000000 ] - [ -0.0001102800000000, -0.0001488000000000, 0.0003215000000000 ] - [ -0.0001122500000000, -0.0000903300000000, -0.0002797400000000 ] - [ -0.0001346600000000, 0.0000496700000000, -0.0002699100000000 ] - [ 0.0000349700000000, -0.0001185900000000, -0.0002948700000000 ] - [ 0.0001070000000000, 0.0001043700000000, -0.0002898700000000 ] - [ 0.0112113700000000, -0.0002207300000000, 0.0513365600000000 ] - [ -0.0008884200000000, 0.0008592600000000, 0.0003545500000000 ] - [ -0.0008000000000000, -0.0009621700000000, 0.0003848800000000 ] - [ -0.0057968400000000, 0.0095989700000000, 0.0513365600000000 ] - [ 0.0001103500000000, -0.0000917900000000, -0.0002699100000000 ] - [ -0.0001201900000000, -0.0000290100000000, -0.0002948700000000 ] - [ -0.0004332600000000, -0.0011739000000000, 0.0003848800000000 ] - [ 0.0011883500000000, -0.0003397600000000, 0.0003545500000000 ] - [ 0.0000368900000000, 0.0001448500000000, -0.0002898700000000 ] - [ 0.0108027400000000, 0.0187109000000000, 0.0530155100000000 ] - [ 0.0000673100000000, -0.0001126400000000, -0.0004013300000000 ] - [ -0.0001312100000000, 0.0000019700000000, -0.0004013300000000 ] - [ -0.0009785700000000, -0.0002700000000000, 0.0002724400000000 ] - [ 0.0002554600000000, -0.0009824700000000, 0.0002724400000000 ] - [ 0.0000645700000000, 0.0001118500000000, -0.0003675600000000 ] - [ -0.0002725200000000, -0.0004720200000000, 0.0083493700000000 ] - [ 0.0007174100000000, 0.0000118300000000, 0.0007857700000000 ] - [ -0.0003484600000000, 0.0006272100000000, 0.0007857700000000 ] - [ 0.0002280000000000, -0.0000074800000000, 0.0001765000000000 ] - [ -0.0001204800000000, 0.0001937100000000, 0.0001765000000000 ] - [ -0.0003292500000000, -0.0005702800000000, 0.0005988200000000 ] - [ 0.0000163500000000, 0.0000283200000000, 0.0008176200000000 ] - [ 0.0043511300000000, -0.0013719200000000, -0.0019574500000000 ] - [ -0.0033636800000000, 0.0030822300000000, -0.0019574500000000 ] - [ -0.0000189500000000, -0.0000034000000000, 0.0005988800000000 ] - [ 0.0000065300000000, -0.0000181100000000, 0.0005988800000000 ] - [ -0.0020971200000000, -0.0036323200000000, -0.0027136200000000 ] - [ -0.0013854200000000, -0.0000579800000000, -0.0006344600000000 ] - [ -0.0001444000000000, 0.0002537800000000, 0.0003877600000000 ] - [ 0.0002919800000000, 0.0000018400000000, 0.0003877600000000 ] - [ 0.0006425000000000, -0.0012288000000000, -0.0006344600000000 ] - [ -0.0000929600000000, -0.0001610200000000, 0.0005962500000000 ] - [ 0.0014897000000000, 0.0025802300000000, 0.0005998900000000 ] - [ 0.0061940700000000, 0.0000777700000000, 0.0029582400000000 ] - [ 0.0000722900000000, -0.0001479700000000, 0.0013825600000000 ] - [ -0.0001642900000000, -0.0000113700000000, 0.0013825600000000 ] - [ -0.0030296800000000, 0.0054031100000000, 0.0029582400000000 ] - [ 0.0000795100000000, 0.0001377100000000, 0.0005475700000000 ] - [ -0.0006637700000000, -0.0011496800000000, -0.0022418500000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000217800000000, -0.0000377300000000, -0.0003769600000000 ] - [ 0.0009909000000000, 0.0002665500000000, -0.0001845200000000 ] - [ -0.0002646100000000, 0.0009914200000000, -0.0001845200000000 ] - [ 0.0000512500000000, -0.0000378200000000, 0.0000868800000000 ] - [ -0.0000583800000000, 0.0000254700000000, 0.0000868800000000 ] - [ -0.0010177500000000, -0.0017628000000000, -0.0000937200000000 ] - [ 0.0000762100000000, 0.0001320000000000, -0.0057798900000000 ] - [ 0.0005839500000000, -0.0001719800000000, 0.0000528100000000 ] - [ -0.0004409200000000, 0.0004197200000000, 0.0000528100000000 ] - [ 0.0003464900000000, -0.0001548100000000, 0.0001154000000000 ] - [ -0.0003073100000000, 0.0002226600000000, 0.0001154000000000 ] - [ -0.0000513400000000, -0.0000889200000000, 0.0000143600000000 ] - [ 0.0169186500000000, 0.0293039600000000, 0.1665818200000000 ] - [ 0.0000227400000000, -0.0000417200000000, -0.0001953900000000 ] - [ -0.0000475000000000, -0.0000011600000000, -0.0001953900000000 ] - [ -0.0011815200000000, 0.0000943200000000, 0.0005442200000000 ] - [ 0.0006724400000000, -0.0009760700000000, 0.0005442200000000 ] - [ 0.0000311400000000, 0.0000539400000000, -0.0001833300000000 ] - [ 0.0001559600000000, 0.0002701400000000, 0.0004720000000000 ] - [ -0.0005531700000000, -0.0009734200000000, -0.0007086400000000 ] - [ -0.0005664200000000, -0.0009657700000000, -0.0007086400000000 ] - [ -0.0001146000000000, -0.0000040700000000, 0.0001483200000000 ] - [ 0.0000537700000000, -0.0001012800000000, 0.0001483200000000 ] - [ 0.0013560700000000, 0.0023487800000000, -0.0015437600000000 ] - [ 0.0005751500000000, -0.0009367000000000, -0.0008240100000000 ] - [ -0.0008726200000000, 0.0002066600000000, 0.0000799800000000 ] - [ 0.0003591200000000, 0.0010356900000000, 0.0002011700000000 ] - [ -0.0001818000000000, 0.0000384700000000, 0.0005340400000000 ] - [ -0.0000287600000000, -0.0000014000000000, 0.0001385700000000 ] - [ 0.0000637200000000, -0.0000827200000000, 0.0001220900000000 ] - [ 0.0001242100000000, -0.0001382100000000, 0.0005340400000000 ] - [ -0.0010987800000000, 0.0000297400000000, -0.0008240100000000 ] - [ 0.0006152800000000, -0.0006523800000000, 0.0000799800000000 ] - [ -0.0001034900000000, 0.0000138200000000, 0.0001220900000000 ] - [ 0.0000131600000000, -0.0000256100000000, 0.0001385700000000 ] - [ 0.0007173700000000, 0.0008288500000000, 0.0002011700000000 ] - [ -0.0008034400000000, -0.0013916000000000, 0.0016511300000000 ] - [ -0.0002825600000000, 0.0003217600000000, 0.0002635900000000 ] - [ 0.0004199300000000, -0.0000838200000000, 0.0002635900000000 ] - [ -0.0004798900000000, 0.0000304400000000, -0.0003007700000000 ] - [ 0.0002663100000000, -0.0004003800000000, -0.0003007700000000 ] - [ 0.0000808000000000, 0.0001399400000000, 0.0006126600000000 ] - [ -0.0000656600000000, -0.0001132200000000, 0.0002085800000000 ] - [ -0.0006477700000000, -0.0000477800000000, 0.0006925000000000 ] - [ 0.0000722400000000, 0.0001778000000000, 0.0002215300000000 ] - [ -0.0009012400000000, 0.0011998200000000, 0.0019241400000000 ] - [ 0.0001328700000000, 0.0001406100000000, -0.0003429300000000 ] - [ 0.0000744700000000, -0.0000372600000000, -0.0003682400000000 ] - [ 0.0014896900000000, -0.0001805900000000, 0.0019241400000000 ] - [ -0.0000652200000000, -0.0001134700000000, 0.0002085800000000 ] - [ 0.0002825100000000, -0.0005848800000000, 0.0006925000000000 ] - [ -0.0000695100000000, 0.0000458600000000, -0.0003682400000000 ] - [ 0.0000553300000000, 0.0001853800000000, -0.0003429300000000 ] - [ 0.0001178500000000, 0.0001514600000000, 0.0002215300000000 ] - [ 0.0000103000000000, -0.0001618600000000, 0.0004676000000000 ] - [ 0.0001218700000000, 0.0000636000000000, 0.0004970000000000 ] - [ -0.0001079100000000, 0.0000739400000000, 0.0004859400000000 ] - [ -0.0100063700000000, 0.0000559500000000, -0.0509123800000000 ] - [ 0.0010226300000000, -0.0007718000000000, -0.0001483300000000 ] - [ 0.0006212900000000, 0.0010074200000000, -0.0001703900000000 ] - [ 0.0050516400000000, -0.0086378000000000, -0.0509123800000000 ] - [ -0.0001453200000000, -0.0000720000000000, 0.0004676000000000 ] - [ -0.0000058600000000, 0.0001373400000000, 0.0004970000000000 ] - [ 0.0005618100000000, 0.0010417600000000, -0.0001703900000000 ] - [ -0.0011797100000000, 0.0004997300000000, -0.0001483300000000 ] - [ 0.0001179900000000, -0.0000564800000000, 0.0004859400000000 ] - [ -0.0114150300000000, -0.0197714200000000, -0.0533936500000000 ] - [ 0.0000678100000000, -0.0001243300000000, 0.0004703700000000 ] - [ -0.0001415800000000, -0.0000034400000000, 0.0004703700000000 ] - [ 0.0012777000000000, 0.0002779700000000, -0.0001753600000000 ] - [ -0.0003981200000000, 0.0012455000000000, -0.0001753600000000 ] - [ 0.0000968000000000, 0.0001676700000000, 0.0004332400000000 ] - [ 0.0002245900000000, 0.0003890000000000, -0.0083738600000000 ] - [ -0.0006411300000000, -0.0000988200000000, -0.0006393600000000 ] - [ 0.0002349800000000, -0.0006046400000000, -0.0006393600000000 ] - [ -0.0001226700000000, 0.0000055400000000, -0.0000398900000000 ] - [ 0.0000661300000000, -0.0001034600000000, -0.0000398900000000 ] - [ 0.0003727000000000, 0.0006455300000000, -0.0004528700000000 ] - [ 0.0000040900000000, 0.0000070800000000, -0.0010111300000000 ] - [ -0.0043627600000000, 0.0013981200000000, 0.0016786000000000 ] - [ 0.0033921900000000, -0.0030792000000000, 0.0016786000000000 ] - [ -0.0000163300000000, 0.0000014900000000, -0.0008054600000000 ] - [ 0.0000094600000000, -0.0000133900000000, -0.0008054600000000 ] - [ 0.0020711500000000, 0.0035873300000000, 0.0024250900000000 ] - [ 0.0013427000000000, 0.0000598100000000, 0.0004230700000000 ] - [ 0.0001444100000000, -0.0002565400000000, -0.0005922600000000 ] - [ -0.0002943800000000, -0.0000032100000000, -0.0005922600000000 ] - [ -0.0006195600000000, 0.0011927200000000, 0.0004230700000000 ] - [ 0.0000887500000000, 0.0001537200000000, -0.0003924800000000 ] - [ -0.0014667300000000, -0.0025404500000000, -0.0004225500000000 ] - [ -0.0061874100000000, -0.0000531500000000, -0.0022265800000000 ] - [ -0.0000655200000000, 0.0001486500000000, -0.0007010900000000 ] - [ 0.0001614900000000, 0.0000175800000000, -0.0007010900000000 ] - [ 0.0030476800000000, -0.0053850300000000, -0.0022265800000000 ] - [ -0.0000890400000000, -0.0001542200000000, -0.0015306100000000 ] - [ 0.0006617100000000, 0.0011461100000000, 0.0013228800000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0931253300000000, 0.0689242000000000, 0.0101247100000000 ] - [ -0.0000250200000000, 0.0000300600000000, 0.0000532900000000 ] - [ 0.0000094300000000, 0.0000185700000000, 0.0000674300000000 ] - [ -0.0072039700000000, 0.0007711400000000, 0.0013940300000000 ] - [ 0.0009554300000000, -0.0023885300000000, 0.0006622600000000 ] - [ -0.0000154500000000, -0.0000556800000000, 0.0000574200000000 ] - [ 0.0034398200000000, -0.0008915800000000, -0.0007994100000000 ] - [ 0.0000921600000000, 0.0000549100000000, -0.0002437200000000 ] - [ -0.0002551300000000, 0.0001110700000000, 0.0001495500000000 ] - [ -0.0018484200000000, -0.0012131500000000, 0.0003029600000000 ] - [ -0.0006340800000000, 0.0021289900000000, -0.0000596300000000 ] - [ 0.0000163400000000, -0.0001289800000000, -0.0001058500000000 ] - [ 0.0002686900000000, 0.0000113200000000, -0.0001483200000000 ] - [ -0.0041186400000000, 0.0041964000000000, -0.0005477800000000 ] - [ 0.0013335200000000, 0.0022959900000000, 0.0011166700000000 ] - [ -0.0002314900000000, -0.0000731100000000, -0.0000533300000000 ] - [ -0.0000134200000000, 0.0000207300000000, -0.0000542300000000 ] - [ -0.0013161300000000, -0.0050004600000000, 0.0013932600000000 ] - [ -0.1592156800000000, -0.1220602900000000, -0.0343364000000000 ] - [ -0.0000397500000000, 0.0000425100000000, 0.0000335800000000 ] - [ -0.0000011400000000, -0.0000086800000000, 0.0000137800000000 ] - [ 0.0098131000000000, 0.0033476400000000, -0.0016789200000000 ] - [ -0.0033157400000000, 0.0042178100000000, -0.0022435700000000 ] - [ -0.0000336400000000, -0.0000358900000000, 0.0000388000000000 ] - [ 0.0000861100000000, -0.0000528000000000, 0.0000312500000000 ] - [ -0.0000270300000000, 0.0000709500000000, 0.0000508400000000 ] - [ -0.0000699100000000, -0.0000379600000000, 0.0000380200000000 ] - [ 0.0521604600000000, 0.0365531900000000, 0.0056711200000000 ] - [ 0.0049428500000000, -0.0018637600000000, 0.0000281500000000 ] - [ 0.0040600800000000, 0.0018269900000000, 0.0005377000000000 ] - [ -0.0152359600000000, 0.0013913100000000, -0.0000736100000000 ] - [ -0.0000228800000000, 0.0000464500000000, 0.0000591800000000 ] - [ 0.0000945100000000, 0.0000266200000000, 0.0000350700000000 ] - [ 0.0032435100000000, 0.0010811200000000, -0.0014276800000000 ] - [ -0.0004936900000000, -0.0014444600000000, -0.0004699900000000 ] - [ -0.0000134100000000, -0.0000563200000000, 0.0000388900000000 ] - [ -0.0008525200000000, 0.0005370100000000, 0.0013318800000000 ] - [ -0.0000505000000000, 0.0001319700000000, 0.0001870400000000 ] - [ 0.0004416200000000, -0.0000687100000000, 0.0000755500000000 ] - [ 0.0018145200000000, 0.0001529800000000, 0.0012985000000000 ] - [ 0.0013348900000000, -0.0022867700000000, -0.0016598000000000 ] - [ -0.0000650900000000, -0.0000364600000000, -0.0000136200000000 ] - [ -0.0001732000000000, -0.0000129200000000, -0.0000041200000000 ] - [ -0.0002570100000000, -0.0002335700000000, 0.0002880000000000 ] - [ 0.0001462900000000, 0.0001708400000000, 0.0002860900000000 ] - [ -0.0013780200000000, 0.0006086500000000, 0.0023427900000000 ] - [ 0.0018909400000000, 0.0013546700000000, -0.0017099100000000 ] - [ 0.0004588300000000, 0.0001786700000000, 0.0002154300000000 ] - [ -0.0026062000000000, -0.0007693900000000, -0.0019274700000000 ] - [ 0.0002225600000000, -0.0001101600000000, 0.0004437800000000 ] - [ -0.0001490000000000, -0.0001457600000000, -0.0000946500000000 ] - [ 0.0003475900000000, 0.0006409500000000, 0.0001042900000000 ] - [ -0.0009368200000000, -0.0015167300000000, 0.0011704300000000 ] - [ 0.0000036100000000, 0.0002861300000000, 0.0002111600000000 ] - [ -0.0002311900000000, -0.0006434500000000, -0.0003700900000000 ] - [ 0.0000328600000000, -0.0019876700000000, 0.0001336000000000 ] - [ 0.0010301600000000, 0.0012178400000000, -0.0007343400000000 ] - [ -0.0000131200000000, -0.0000416400000000, 0.0004480700000000 ] - [ 0.0002075100000000, 0.0001178300000000, 0.0002741400000000 ] - [ -0.0000106000000000, -0.0000164100000000, 0.0002214000000000 ] - [ -0.0002499500000000, 0.0000199000000000, 0.0002456300000000 ] - [ 0.0043172500000000, -0.0007894100000000, -0.0013680400000000 ] - [ 0.0000481700000000, -0.0018071500000000, -0.0022908800000000 ] - [ 0.0001250700000000, -0.0000932000000000, 0.0003370900000000 ] - [ 0.0000396900000000, -0.0000507700000000, 0.0002244200000000 ] - [ 0.0000226800000000, 0.0032693000000000, -0.0021875200000000 ] - [ -0.0003041700000000, -0.0001587200000000, 0.0002045400000000 ] - [ 0.0038805500000000, -0.0021430800000000, 0.0063703700000000 ] - [ -0.0040227900000000, -0.0015841000000000, -0.0008397500000000 ] - [ 0.0002578300000000, 0.0001017500000000, 0.0000633500000000 ] - [ -0.0001500700000000, 0.0001791400000000, 0.0001994000000000 ] - [ 0.0039387600000000, 0.0076045400000000, 0.0048463500000000 ] - [ 0.0000709400000000, -0.0000325400000000, -0.0002306100000000 ] - [ 0.0038355200000000, 0.0021038100000000, 0.0009052900000000 ] - [ 0.0057073100000000, 0.0024229500000000, 0.0004506400000000 ] - [ -0.0000460900000000, -0.0000254000000000, -0.0002900400000000 ] - [ 0.0000053200000000, 0.0000548800000000, -0.0002479100000000 ] - [ -0.0005518000000000, -0.0059433900000000, -0.0002312000000000 ] - [ 0.0022032600000000, 0.0000044900000000, 0.0012374800000000 ] - [ -0.0000677200000000, 0.0000454200000000, 0.0002123800000000 ] - [ 0.0000473600000000, 0.0002353600000000, -0.0009758200000000 ] - [ -0.0019718000000000, -0.0000644300000000, -0.0005221600000000 ] - [ 0.0002172500000000, -0.0001292300000000, -0.0002246800000000 ] - [ -0.0000902800000000, -0.0003057300000000, -0.0006072300000000 ] - [ -0.0042952000000000, -0.0002992400000000, -0.0023451700000000 ] - [ -0.0000011100000000, 0.0000927900000000, -0.0002898900000000 ] - [ -0.0001891300000000, -0.0000517900000000, -0.0001317300000000 ] - [ 0.0004728000000000, 0.0012099100000000, -0.0004765800000000 ] - [ 0.0007017400000000, -0.0002341600000000, -0.0009060300000000 ] - [ 0.0009698800000000, -0.0007969600000000, 0.0014347100000000 ] - [ -0.0001321700000000, -0.0000309800000000, -0.0001413400000000 ] - [ 0.0011184000000000, 0.0000659100000000, 0.0023693300000000 ] - [ -0.0121369900000000, -0.0000286800000000, 0.0088341600000000 ] - [ 0.0000542600000000, 0.0000622600000000, -0.0000953600000000 ] - [ 0.0153598900000000, 0.0077243200000000, 0.0052112400000000 ] - [ 0.0000965100000000, -0.0000120100000000, -0.0009181200000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0939682200000000, -0.0726594700000000, -0.0104552600000000 ] - [ -0.0000243700000000, 0.0000369600000000, 0.0002189800000000 ] - [ 0.0000500000000000, -0.0000186000000000, 0.0002014400000000 ] - [ 0.0071008000000000, -0.0007977900000000, -0.0011179900000000 ] - [ -0.0009163200000000, 0.0023632500000000, -0.0003974900000000 ] - [ -0.0000351600000000, -0.0000276000000000, 0.0002204500000000 ] - [ -0.0037021300000000, 0.0004212400000000, 0.0008647200000000 ] - [ 0.0001804300000000, -0.0004999900000000, 0.0003197900000000 ] - [ -0.0002609100000000, -0.0001036800000000, -0.0000679000000000 ] - [ 0.0023548500000000, 0.0011855600000000, -0.0002250000000000 ] - [ 0.0003611700000000, -0.0016648900000000, 0.0001318700000000 ] - [ 0.0002432100000000, 0.0005824300000000, 0.0001815600000000 ] - [ -0.0002262900000000, 0.0000891300000000, 0.0001356200000000 ] - [ 0.0040657100000000, -0.0040769500000000, 0.0005285500000000 ] - [ -0.0012753300000000, -0.0022834100000000, -0.0011337500000000 ] - [ 0.0001403900000000, 0.0000595100000000, 0.0000388600000000 ] - [ 0.0000496700000000, -0.0001109600000000, 0.0000412100000000 ] - [ 0.0012452000000000, 0.0048997900000000, -0.0014024800000000 ] - [ 0.1604806900000000, 0.1256162000000000, 0.0346984700000000 ] - [ 0.0000385100000000, -0.0000414600000000, -0.0002946600000000 ] - [ -0.0000228500000000, 0.0000122600000000, -0.0002885100000000 ] - [ -0.0097451700000000, -0.0033012200000000, 0.0014348700000000 ] - [ 0.0032998300000000, -0.0042557300000000, 0.0019953900000000 ] - [ 0.0000234000000000, 0.0000182500000000, -0.0002985000000000 ] - [ 0.0000936600000000, -0.0000547400000000, -0.0002744500000000 ] - [ 0.0000245000000000, 0.0001546000000000, -0.0002879300000000 ] - [ -0.0001244200000000, -0.0000717600000000, -0.0002921800000000 ] - [ -0.0527154800000000, -0.0371741900000000, -0.0060632000000000 ] - [ -0.0051080000000000, 0.0019612600000000, -0.0002583300000000 ] - [ -0.0040637700000000, -0.0020895900000000, -0.0007490200000000 ] - [ 0.0152316000000000, -0.0007176900000000, -0.0001039800000000 ] - [ -0.0001639900000000, 0.0000675600000000, -0.0003010900000000 ] - [ 0.0000931100000000, 0.0000906800000000, -0.0002737900000000 ] - [ -0.0034078600000000, -0.0011544600000000, 0.0011888200000000 ] - [ 0.0006721700000000, 0.0013183000000000, 0.0002516900000000 ] - [ 0.0000128800000000, -0.0001657300000000, -0.0002864500000000 ] - [ 0.0011377500000000, -0.0000662600000000, -0.0012938800000000 ] - [ -0.0002168300000000, 0.0003380600000000, -0.0001618600000000 ] - [ 0.0001133800000000, 0.0000665200000000, -0.0000470700000000 ] - [ -0.0023434100000000, -0.0001482000000000, -0.0012696000000000 ] - [ -0.0010659300000000, 0.0018014500000000, 0.0016675700000000 ] - [ -0.0002140400000000, -0.0004460400000000, 0.0000351400000000 ] - [ 0.0001210600000000, 0.0000266200000000, -0.0000421800000000 ] - [ 0.0002308500000000, 0.0001801700000000, -0.0003334800000000 ] - [ -0.0001094400000000, -0.0001272800000000, -0.0003313000000000 ] - [ 0.0013468000000000, -0.0006435600000000, -0.0023635000000000 ] - [ -0.0018284400000000, -0.0013689100000000, 0.0016549400000000 ] - [ -0.0004396100000000, -0.0001235100000000, -0.0002549500000000 ] - [ 0.0025766000000000, 0.0007080200000000, 0.0018904200000000 ] - [ -0.0001683800000000, 0.0000919600000000, -0.0004857400000000 ] - [ 0.0001044800000000, 0.0001141900000000, 0.0000480700000000 ] - [ -0.0002921600000000, -0.0005992200000000, -0.0001475700000000 ] - [ 0.0008823200000000, 0.0015445100000000, -0.0012096600000000 ] - [ 0.0000071900000000, -0.0002314300000000, -0.0002552200000000 ] - [ 0.0001094900000000, 0.0005435500000000, 0.0005785100000000 ] - [ 0.0001230000000000, 0.0019518800000000, 0.0000827500000000 ] - [ -0.0010647500000000, -0.0010416200000000, 0.0009433300000000 ] - [ 0.0000443300000000, -0.0001226000000000, -0.0002413000000000 ] - [ -0.0000657600000000, -0.0000158900000000, -0.0000688500000000 ] - [ -0.0001655800000000, 0.0000587400000000, -0.0000062800000000 ] - [ 0.0000690600000000, -0.0000596500000000, -0.0000257800000000 ] - [ -0.0043791200000000, 0.0006293600000000, 0.0015975200000000 ] - [ -0.0001445300000000, 0.0019613000000000, 0.0025194600000000 ] - [ 0.0000023600000000, -0.0000374000000000, -0.0001165800000000 ] - [ -0.0000143600000000, 0.0002213000000000, -0.0000195300000000 ] - [ 0.0001574400000000, -0.0032277900000000, 0.0024124600000000 ] - [ 0.0001585900000000, -0.0000802600000000, -0.0001152600000000 ] - [ -0.0037527400000000, 0.0019091600000000, -0.0062492000000000 ] - [ 0.0037570000000000, 0.0015579900000000, 0.0008811300000000 ] - [ 0.0000232100000000, -0.0001087800000000, 0.0000298500000000 ] - [ 0.0000040500000000, 0.0000564500000000, -0.0001081400000000 ] - [ -0.0037713400000000, -0.0073432600000000, -0.0047300600000000 ] - [ -0.0001122500000000, -0.0000321000000000, 0.0003522400000000 ] - [ -0.0033846900000000, -0.0023075600000000, -0.0009506200000000 ] - [ -0.0060707000000000, -0.0022209300000000, -0.0004906800000000 ] - [ 0.0001318000000000, 0.0000284900000000, 0.0004072200000000 ] - [ -0.0000409600000000, 0.0000195300000000, 0.0003614300000000 ] - [ 0.0005698300000000, 0.0060056900000000, 0.0003591200000000 ] - [ -0.0022009400000000, -0.0000017800000000, -0.0014305100000000 ] - [ 0.0000628800000000, -0.0000319800000000, -0.0004362800000000 ] - [ -0.0000248100000000, -0.0002408200000000, 0.0007555600000000 ] - [ 0.0019438400000000, 0.0000615200000000, 0.0002874700000000 ] - [ -0.0001933100000000, 0.0001178100000000, -0.0000072600000000 ] - [ 0.0000839000000000, 0.0002830500000000, 0.0003807900000000 ] - [ 0.0042774100000000, 0.0003008800000000, 0.0021354600000000 ] - [ -0.0000001300000000, -0.0000910000000000, 0.0000631400000000 ] - [ 0.0001897400000000, 0.0000542800000000, -0.0000943600000000 ] - [ -0.0004493500000000, -0.0012246700000000, 0.0002352000000000 ] - [ -0.0006923100000000, 0.0002343300000000, 0.0011116700000000 ] - [ -0.0009574300000000, 0.0008047800000000, -0.0012273900000000 ] - [ 0.0001368900000000, 0.0000504700000000, 0.0008475900000000 ] - [ -0.0010674500000000, -0.0001281900000000, -0.0016500700000000 ] - [ 0.0121215400000000, 0.0000228400000000, -0.0081885300000000 ] - [ -0.0000234800000000, -0.0000653100000000, 0.0007929200000000 ] - [ -0.0151581600000000, -0.0072364600000000, -0.0058472500000000 ] - [ -0.0000758900000000, 0.0000205300000000, -0.0001113300000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0092372200000000, 0.0159993300000000, 0.0539293900000000 ] - [ 0.0000659200000000, -0.0001276000000000, -0.0002497700000000 ] - [ -0.0001434600000000, -0.0000067100000000, -0.0002497700000000 ] - [ -0.0025260500000000, -0.0000941900000000, 0.0005532600000000 ] - [ 0.0011814600000000, -0.0022347200000000, 0.0005532600000000 ] - [ 0.0000703000000000, 0.0001217700000000, -0.0002308800000000 ] - [ -0.0021249900000000, -0.0036805900000000, -0.0014305000000000 ] - [ -0.0002568400000000, 0.0001329000000000, -0.0002802800000000 ] - [ 0.0002435200000000, -0.0001559800000000, -0.0002802800000000 ] - [ 0.0000803700000000, 0.0005382300000000, 0.0002031200000000 ] - [ 0.0004259400000000, 0.0003387200000000, 0.0002031200000000 ] - [ 0.0002169200000000, 0.0003757200000000, -0.0000976800000000 ] - [ -0.0001873300000000, -0.0003244700000000, -0.0006055200000000 ] - [ -0.0044502600000000, 0.0051630300000000, 0.0005736300000000 ] - [ 0.0066964500000000, -0.0012725200000000, 0.0005736300000000 ] - [ 0.0002094200000000, 0.0000632000000000, -0.0002817600000000 ] - [ -0.0000499700000000, 0.0002129600000000, -0.0002817600000000 ] - [ -0.0023443100000000, -0.0040604600000000, 0.0014149000000000 ] - [ -0.0351019400000000, -0.0607983500000000, -0.0630288100000000 ] - [ -0.0001695500000000, 0.0002807900000000, 0.0007336000000000 ] - [ 0.0003279400000000, -0.0000064400000000, 0.0007336000000000 ] - [ 0.0036700100000000, -0.0003294600000000, -0.0048211800000000 ] - [ -0.0021203200000000, 0.0030135900000000, -0.0048211800000000 ] - [ -0.0001705500000000, -0.0002953900000000, 0.0006982800000000 ] - [ 0.0000582900000000, 0.0000389100000000, 0.0007587500000000 ] - [ -0.0000490400000000, 0.0000461500000000, 0.0007787000000000 ] - [ -0.0000105500000000, -0.0000712100000000, 0.0007731600000000 ] - [ 0.0106466900000000, 0.0058381500000000, -0.0160191600000000 ] - [ 0.0006615000000000, -0.0003257400000000, -0.0017537400000000 ] - [ -0.0006621000000000, 0.0011411800000000, -0.0017937100000000 ] - [ -0.0002673600000000, 0.0121393800000000, -0.0160191600000000 ] - [ 0.0000045500000000, 0.0000699300000000, 0.0007587500000000 ] - [ 0.0000644800000000, -0.0000193900000000, 0.0007787000000000 ] - [ 0.0013193400000000, -0.0000028100000000, -0.0017937100000000 ] - [ -0.0006128500000000, 0.0004100000000000, -0.0017537400000000 ] - [ -0.0000563900000000, -0.0000447400000000, 0.0007731600000000 ] - [ 0.0012257300000000, 0.0021230300000000, -0.0001227200000000 ] - [ 0.0000109600000000, 0.0000426200000000, 0.0006094800000000 ] - [ 0.0000314300000000, 0.0000308000000000, 0.0006094800000000 ] - [ 0.0001202900000000, -0.0000347600000000, 0.0004828400000000 ] - [ -0.0000902500000000, 0.0000867900000000, 0.0004828400000000 ] - [ -0.0004186900000000, -0.0007252000000000, 0.0010275400000000 ] - [ -0.0003217800000000, 0.0003598100000000, 0.0008707400000000 ] - [ 0.0002073300000000, -0.0003491700000000, 0.0010466400000000 ] - [ 0.0003497600000000, 0.0000037400000000, 0.0006957000000000 ] - [ 0.0020059100000000, 0.0007176100000000, 0.0035574800000000 ] - [ -0.0004574400000000, -0.0003928200000000, 0.0003544200000000 ] - [ -0.0003316700000000, -0.0001309300000000, -0.0001928200000000 ] - [ -0.0003814800000000, 0.0020959800000000, 0.0035574800000000 ] - [ 0.0004725000000000, -0.0000987600000000, 0.0008707400000000 ] - [ -0.0004060500000000, 0.0000049700000000, 0.0010466400000000 ] - [ 0.0000524500000000, -0.0003527000000000, -0.0001928200000000 ] - [ -0.0001114800000000, -0.0005925600000000, 0.0003544200000000 ] - [ -0.0001716400000000, 0.0003047700000000, 0.0006957000000000 ] - [ -0.0024147800000000, 0.0023262100000000, -0.0017649600000000 ] - [ 0.0002457800000000, -0.0028345300000000, -0.0010188100000000 ] - [ 0.0019324400000000, 0.0006962900000000, -0.0017812800000000 ] - [ 0.0004152600000000, 0.0000426200000000, 0.0010427800000000 ] - [ -0.0001078900000000, 0.0002258300000000, 0.0008712700000000 ] - [ -0.0002594000000000, -0.0001903700000000, 0.0008181800000000 ] - [ -0.0001707200000000, 0.0003809400000000, 0.0010427800000000 ] - [ 0.0032219500000000, -0.0009281600000000, -0.0017649600000000 ] - [ -0.0025776600000000, -0.0012044100000000, -0.0010188100000000 ] - [ -0.0000351700000000, -0.0003198400000000, 0.0008181800000000 ] - [ 0.0002495200000000, 0.0000194800000000, 0.0008712700000000 ] - [ -0.0003632100000000, 0.0020216900000000, -0.0017812800000000 ] - [ -0.0000950700000000, -0.0001646700000000, 0.0012972000000000 ] - [ 0.0067945700000000, -0.0020346000000000, 0.0061503000000000 ] - [ -0.0051593000000000, 0.0048669700000000, 0.0061503000000000 ] - [ -0.0000224000000000, -0.0000533500000000, 0.0009347800000000 ] - [ -0.0000350000000000, -0.0000460700000000, 0.0009347800000000 ] - [ 0.0041902500000000, 0.0072577200000000, 0.0049621500000000 ] - [ 0.0000045300000000, 0.0000078500000000, -0.0016243700000000 ] - [ 0.0011441000000000, 0.0006200900000000, 0.0054935000000000 ] - [ -0.0000350400000000, 0.0013008700000000, 0.0054935000000000 ] - [ -0.0000200400000000, -0.0000120400000000, -0.0014658900000000 ] - [ -0.0000004000000000, -0.0000233800000000, -0.0014658900000000 ] - [ -0.0007829200000000, -0.0013560600000000, 0.0016905700000000 ] - [ 0.0020150600000000, 0.0034901900000000, -0.0042718800000000 ] - [ 0.0006547000000000, -0.0001000200000000, -0.0018308500000000 ] - [ -0.0004139700000000, 0.0005169800000000, -0.0018308500000000 ] - [ -0.0012517000000000, -0.0003631700000000, -0.0003257000000000 ] - [ 0.0003113400000000, -0.0012655900000000, -0.0003257000000000 ] - [ -0.0000950700000000, -0.0001646700000000, -0.0013651200000000 ] - [ -0.0008113300000000, -0.0006429200000000, -0.0001277100000000 ] - [ -0.0000447400000000, 0.0001120300000000, -0.0011026300000000 ] - [ 0.0001193900000000, 0.0000172700000000, -0.0011026300000000 ] - [ -0.0001511200000000, -0.0010240900000000, -0.0001277100000000 ] - [ -0.0002280700000000, -0.0003950300000000, -0.0021933800000000 ] - [ 0.0013431400000000, 0.0023263800000000, -0.0027533200000000 ] - [ -0.0000871500000000, -0.0000378400000000, -0.0019089100000000 ] - [ 0.0013822800000000, -0.0005402100000000, 0.0065818900000000 ] - [ -0.0011589700000000, 0.0009269900000000, 0.0065818900000000 ] - [ 0.0000108100000000, -0.0000943900000000, -0.0019089100000000 ] - [ 0.0065400700000000, 0.0113277400000000, 0.0212766700000000 ] - [ 0.0000836500000000, 0.0001448800000000, -0.0029026400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0087547200000000, -0.0151636200000000, -0.0532233500000000 ] - [ -0.0001115100000000, 0.0001690400000000, 0.0005220100000000 ] - [ 0.0002021500000000, -0.0000120500000000, 0.0005220100000000 ] - [ 0.0024513000000000, 0.0000883000000000, -0.0002784100000000 ] - [ -0.0011491800000000, 0.0021670400000000, -0.0002784100000000 ] - [ -0.0001231900000000, -0.0002133800000000, 0.0005103100000000 ] - [ 0.0018971800000000, 0.0032860200000000, 0.0015193700000000 ] - [ 0.0004713200000000, -0.0005437500000000, 0.0003578200000000 ] - [ -0.0007065600000000, 0.0001363000000000, 0.0003578200000000 ] - [ 0.0004388700000000, -0.0005474900000000, -0.0001265500000000 ] - [ -0.0006935700000000, 0.0001063200000000, -0.0001265500000000 ] - [ 0.0000512600000000, 0.0000887900000000, 0.0001756800000000 ] - [ 0.0002488900000000, 0.0004310900000000, 0.0005881200000000 ] - [ 0.0043570900000000, -0.0050104900000000, -0.0005802300000000 ] - [ -0.0065177500000000, 0.0012681000000000, -0.0005802300000000 ] - [ -0.0002971700000000, -0.0000773300000000, 0.0002558200000000 ] - [ 0.0000816200000000, -0.0002960200000000, 0.0002558200000000 ] - [ 0.0022881200000000, 0.0039631400000000, -0.0014328400000000 ] - [ 0.0339247200000000, 0.0587593400000000, 0.0617545000000000 ] - [ 0.0001627600000000, -0.0002697000000000, -0.0010034400000000 ] - [ -0.0003149500000000, 0.0000061000000000, -0.0010034400000000 ] - [ -0.0036783700000000, 0.0003225700000000, 0.0045289600000000 ] - [ 0.0021185400000000, -0.0030242800000000, 0.0045289600000000 ] - [ 0.0001578500000000, 0.0002734100000000, -0.0009544700000000 ] - [ 0.0001229500000000, -0.0001454600000000, -0.0009874200000000 ] - [ 0.0000510900000000, 0.0001750600000000, -0.0009933700000000 ] - [ -0.0001890500000000, -0.0000444300000000, -0.0009979600000000 ] - [ -0.0101692800000000, -0.0055897200000000, 0.0158941900000000 ] - [ -0.0008411100000000, 0.0004331200000000, 0.0015360700000000 ] - [ 0.0006736000000000, -0.0013670500000000, 0.0015785400000000 ] - [ 0.0002438000000000, -0.0116017100000000, 0.0158941900000000 ] - [ -0.0001874500000000, 0.0000337500000000, -0.0009874200000000 ] - [ 0.0001260600000000, 0.0001317700000000, -0.0009933700000000 ] - [ -0.0015207000000000, -0.0001001700000000, 0.0015785400000000 ] - [ 0.0007956500000000, -0.0005118600000000, 0.0015360700000000 ] - [ 0.0000560500000000, -0.0001859400000000, -0.0009979600000000 ] - [ -0.0009715800000000, -0.0016828300000000, 0.0001735100000000 ] - [ -0.0002599200000000, 0.0003825700000000, -0.0005830200000000 ] - [ 0.0004612800000000, -0.0000338100000000, -0.0005830200000000 ] - [ -0.0006245000000000, 0.0000333600000000, -0.0004475100000000 ] - [ 0.0003411400000000, -0.0005241500000000, -0.0004475100000000 ] - [ 0.0001533800000000, 0.0002656600000000, -0.0009989000000000 ] - [ 0.0002945200000000, -0.0003015200000000, -0.0009157400000000 ] - [ -0.0002670000000000, 0.0002909100000000, -0.0010890800000000 ] - [ -0.0002877100000000, 0.0000111000000000, -0.0007452500000000 ] - [ -0.0020939100000000, -0.0007377400000000, -0.0036382200000000 ] - [ 0.0005106900000000, 0.0003419900000000, -0.0003951700000000 ] - [ 0.0003799200000000, 0.0001976500000000, 0.0001561900000000 ] - [ 0.0004080500000000, -0.0021822500000000, -0.0036382200000000 ] - [ -0.0004083900000000, 0.0001043000000000, -0.0009157400000000 ] - [ 0.0003854300000000, -0.0000857700000000, -0.0010890800000000 ] - [ -0.0000187900000000, 0.0004278500000000, 0.0001561900000000 ] - [ 0.0000408300000000, 0.0006132600000000, -0.0003951700000000 ] - [ 0.0001534700000000, -0.0002436100000000, -0.0007452500000000 ] - [ 0.0022555400000000, -0.0023894300000000, 0.0019674300000000 ] - [ -0.0001057900000000, 0.0027293000000000, 0.0012305200000000 ] - [ -0.0019123200000000, -0.0005142000000000, 0.0019798000000000 ] - [ -0.0004124600000000, -0.0002113900000000, -0.0008150000000000 ] - [ 0.0002620300000000, -0.0001511600000000, -0.0006525400000000 ] - [ 0.0001049100000000, 0.0002700600000000, -0.0005886300000000 ] - [ 0.0000231600000000, -0.0004628900000000, -0.0008150000000000 ] - [ -0.0031970800000000, 0.0007586400000000, 0.0019674300000000 ] - [ 0.0024165400000000, 0.0012730400000000, 0.0012305200000000 ] - [ 0.0001814300000000, 0.0002258800000000, -0.0005886300000000 ] - [ -0.0002619300000000, 0.0001513400000000, -0.0006525400000000 ] - [ 0.0005108500000000, -0.0019132100000000, 0.0019798000000000 ] - [ -0.0000247800000000, -0.0000429200000000, -0.0012182700000000 ] - [ -0.0065917100000000, 0.0018224100000000, -0.0060041500000000 ] - [ 0.0048741100000000, -0.0047973800000000, -0.0060041500000000 ] - [ 0.0002483900000000, 0.0000497500000000, -0.0008362300000000 ] - [ -0.0000811100000000, 0.0002399800000000, -0.0008362300000000 ] - [ -0.0040552700000000, -0.0070239400000000, -0.0048339500000000 ] - [ -0.0000331300000000, -0.0000573800000000, 0.0017372900000000 ] - [ -0.0010527800000000, -0.0006743600000000, -0.0053800700000000 ] - [ -0.0000576200000000, -0.0012489200000000, -0.0053800700000000 ] - [ 0.0000860900000000, 0.0000106300000000, 0.0015905700000000 ] - [ -0.0000338400000000, 0.0000798700000000, 0.0015905700000000 ] - [ 0.0007936600000000, 0.0013746600000000, -0.0015545700000000 ] - [ -0.0019915000000000, -0.0034493700000000, 0.0040191500000000 ] - [ -0.0006658400000000, 0.0001128800000000, 0.0015857300000000 ] - [ 0.0004306700000000, -0.0005202000000000, 0.0015857300000000 ] - [ 0.0012251900000000, 0.0003563600000000, 0.0000843200000000 ] - [ -0.0003039800000000, 0.0012392300000000, 0.0000843200000000 ] - [ 0.0000924000000000, 0.0001600400000000, 0.0011090800000000 ] - [ 0.0008031000000000, 0.0006529900000000, -0.0001704900000000 ] - [ 0.0000378300000000, -0.0001060500000000, 0.0008266500000000 ] - [ -0.0001107600000000, -0.0000202600000000, 0.0008266500000000 ] - [ 0.0001639600000000, 0.0010220000000000, -0.0001704900000000 ] - [ 0.0002224700000000, 0.0003853300000000, 0.0023977900000000 ] - [ -0.0013563500000000, -0.0023492700000000, 0.0030027600000000 ] - [ 0.0000779400000000, 0.0000535700000000, 0.0025799700000000 ] - [ -0.0013349500000000, 0.0004896700000000, -0.0058154200000000 ] - [ 0.0010915400000000, -0.0009112700000000, -0.0058154200000000 ] - [ 0.0000074300000000, 0.0000942800000000, 0.0025799700000000 ] - [ -0.0061117700000000, -0.0105858900000000, -0.0218935700000000 ] - [ -0.0000774900000000, -0.0001342100000000, 0.0018609600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000256100000000, 0.0000937800000000, 0.0001553000000000 ] - [ 0.0008382900000000, 0.0016286500000000, 0.0002677500000000 ] - [ 0.0945501400000000, -0.0773834600000000, 0.0061435100000000 ] - [ -0.0000586900000000, -0.0000251100000000, 0.0001507700000000 ] - [ 0.0000562600000000, -0.0000655300000000, 0.0001486300000000 ] - [ -0.0076602800000000, -0.0009909600000000, 0.0004136500000000 ] - [ -0.0001209900000000, 0.0000592200000000, 0.0000746400000000 ] - [ -0.0002280100000000, -0.0019449000000000, 0.0000593500000000 ] - [ 0.0035529300000000, 0.0013662600000000, 0.0008487200000000 ] - [ 0.0002472000000000, -0.0002301200000000, 0.0002450100000000 ] - [ -0.0001838400000000, 0.0001333200000000, -0.0001066100000000 ] - [ -0.0024966300000000, 0.0014879500000000, -0.0003183700000000 ] - [ -0.0010995200000000, 0.0046163200000000, -0.0005123300000000 ] - [ -0.0000336000000000, 0.0000350900000000, -0.0000445600000000 ] - [ 0.0003630600000000, 0.0000351600000000, 0.0001312900000000 ] - [ -0.0039057900000000, -0.0044238000000000, 0.0011552200000000 ] - [ 0.0001845200000000, -0.0015771400000000, -0.0005595500000000 ] - [ -0.0003106200000000, -0.0000002800000000, 0.0000173000000000 ] - [ -0.0000116600000000, -0.0000734700000000, -0.0001874900000000 ] - [ 0.0033329200000000, -0.0015736600000000, -0.0015693900000000 ] - [ 0.0517799700000000, -0.0378089000000000, 0.0100862000000000 ] - [ 0.0000857300000000, 0.0000020800000000, -0.0001851800000000 ] - [ -0.0000167300000000, 0.0000555200000000, -0.0001895900000000 ] - [ 0.0050218000000000, 0.0018719600000000, -0.0009004500000000 ] - [ -0.1570499600000000, 0.1291179200000000, 0.0015055100000000 ] - [ -0.0031295500000000, -0.0034393500000000, 0.0011453200000000 ] - [ 0.0109696900000000, -0.0047339700000000, 0.0003947200000000 ] - [ 0.0001296900000000, 0.0000310800000000, -0.0001852000000000 ] - [ -0.0001009800000000, 0.0000719600000000, -0.0001813400000000 ] - [ -0.0000103000000000, -0.0001047000000000, -0.0001713100000000 ] - [ 0.0000009900000000, 0.0000790600000000, -0.0001897400000000 ] - [ -0.0007135500000000, 0.0014521900000000, -0.0002181300000000 ] - [ -0.0147930900000000, -0.0005021600000000, -0.0000095400000000 ] - [ -0.0001124000000000, -0.0000681700000000, -0.0001875800000000 ] - [ 0.0000428800000000, -0.0000399800000000, -0.0001709200000000 ] - [ 0.0039584600000000, -0.0011456900000000, 0.0008092600000000 ] - [ 0.0001749800000000, 0.0001118700000000, -0.0001631800000000 ] - [ -0.0013444100000000, 0.0015348300000000, -0.0007876800000000 ] - [ -0.0022004400000000, 0.0010565700000000, 0.0021185200000000 ] - [ -0.0005320700000000, 0.0001239500000000, -0.0001008500000000 ] - [ 0.0001112600000000, -0.0001876100000000, 0.0001067500000000 ] - [ 0.0005962700000000, -0.0010100900000000, -0.0000812700000000 ] - [ -0.0012848500000000, -0.0007429800000000, -0.0036184600000000 ] - [ 0.0005005300000000, -0.0006301200000000, -0.0003228300000000 ] - [ 0.0018277100000000, -0.0013254100000000, 0.0015336700000000 ] - [ -0.0000098400000000, -0.0001704200000000, 0.0000614600000000 ] - [ 0.0001349600000000, 0.0000683000000000, -0.0000626600000000 ] - [ 0.0001620900000000, 0.0001242600000000, 0.0000153300000000 ] - [ -0.0000526900000000, -0.0002136800000000, -0.0000496300000000 ] - [ 0.0006341700000000, 0.0019042400000000, 0.0018997500000000 ] - [ -0.0009011400000000, -0.0003108500000000, -0.0010574400000000 ] - [ 0.0001865800000000, 0.0001171300000000, -0.0003118100000000 ] - [ -0.0000553000000000, 0.0001006300000000, 0.0001499000000000 ] - [ 0.0025893100000000, -0.0002229300000000, -0.0018916300000000 ] - [ -0.0002846900000000, -0.0000464100000000, 0.0000566500000000 ] - [ 0.0000250300000000, -0.0000186700000000, 0.0001141900000000 ] - [ 0.0001179600000000, 0.0000023900000000, 0.0002243700000000 ] - [ 0.0009587900000000, -0.0012981900000000, 0.0008098600000000 ] - [ -0.0001782100000000, 0.0019083900000000, 0.0000552200000000 ] - [ -0.0000474700000000, 0.0005113400000000, 0.0004500300000000 ] - [ 0.0037042400000000, -0.0074928900000000, -0.0039549800000000 ] - [ -0.0000699200000000, 0.0000734100000000, 0.0001350800000000 ] - [ -0.0001986600000000, 0.0000705900000000, 0.0001025200000000 ] - [ 0.0039252700000000, 0.0023148600000000, -0.0064693400000000 ] - [ -0.0031174700000000, 0.0020709000000000, 0.0017281300000000 ] - [ 0.0002175400000000, 0.0000043300000000, -0.0000112600000000 ] - [ 0.0000552500000000, -0.0031205000000000, 0.0020611300000000 ] - [ 0.0001913300000000, -0.0001652900000000, 0.0000723000000000 ] - [ -0.0001870400000000, -0.0000785900000000, -0.0002645700000000 ] - [ 0.0043049600000000, 0.0006732000000000, 0.0014068700000000 ] - [ 0.0001013700000000, 0.0015769300000000, 0.0019497400000000 ] - [ 0.0002964500000000, 0.0001189800000000, -0.0000419100000000 ] - [ -0.0006733400000000, 0.0058664800000000, 0.0014314400000000 ] - [ 0.0000223100000000, -0.0000489100000000, 0.0001135000000000 ] - [ 0.0000380000000000, 0.0000163000000000, 0.0001136100000000 ] - [ 0.0009936600000000, -0.0029984800000000, -0.0014504800000000 ] - [ 0.0035145400000000, -0.0033126000000000, 0.0015241800000000 ] - [ -0.0000573000000000, 0.0000525500000000, 0.0001660000000000 ] - [ -0.0002169600000000, 0.0003844200000000, -0.0000094200000000 ] - [ 0.0002770100000000, 0.0000490500000000, 0.0000206400000000 ] - [ 0.0022164400000000, -0.0002161400000000, -0.0012974000000000 ] - [ -0.0000324300000000, -0.0000895900000000, -0.0007344700000000 ] - [ 0.0001468200000000, -0.0003827900000000, 0.0005069100000000 ] - [ -0.0017459200000000, 0.0002015000000000, 0.0003995600000000 ] - [ -0.0000120100000000, -0.0000683000000000, -0.0000648200000000 ] - [ 0.0025422400000000, 0.0013839000000000, -0.0018602500000000 ] - [ 0.0005879700000000, -0.0012016500000000, 0.0004004800000000 ] - [ 0.0002496800000000, 0.0000751200000000, 0.0002055800000000 ] - [ -0.0018871200000000, 0.0005896900000000, 0.0009761300000000 ] - [ -0.0003380900000000, 0.0000643700000000, -0.0002448400000000 ] - [ 0.0010318400000000, 0.0001046400000000, -0.0010194600000000 ] - [ 0.0001035300000000, -0.0000012300000000, 0.0003730400000000 ] - [ 0.0000387300000000, -0.0000636700000000, 0.0004536400000000 ] - [ 0.0125459800000000, -0.0039901700000000, -0.0051302400000000 ] - [ -0.0001427800000000, 0.0000360700000000, -0.0003188100000000 ] - [ -0.0126586200000000, 0.0001108200000000, -0.0082813600000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000259400000000, -0.0000229800000000, 0.0001163400000000 ] - [ -0.0008838400000000, -0.0015029100000000, 0.0000040700000000 ] - [ -0.0935571800000000, 0.0735357500000000, -0.0056505700000000 ] - [ -0.0000221900000000, 0.0000265300000000, 0.0001187900000000 ] - [ -0.0000080100000000, -0.0000055700000000, 0.0001205900000000 ] - [ 0.0076373400000000, 0.0008892800000000, -0.0001393800000000 ] - [ -0.0001451800000000, -0.0005161200000000, 0.0000096000000000 ] - [ 0.0005091000000000, 0.0014922000000000, 0.0000229200000000 ] - [ -0.0040768100000000, -0.0013525400000000, -0.0007735600000000 ] - [ 0.0002761000000000, 0.0002349500000000, -0.0001586900000000 ] - [ -0.0000696500000000, 0.0003258200000000, 0.0001933800000000 ] - [ 0.0027670100000000, -0.0010310400000000, 0.0004014700000000 ] - [ 0.0011500900000000, -0.0045074500000000, 0.0005009800000000 ] - [ -0.0000165700000000, 0.0000554900000000, 0.0000378200000000 ] - [ -0.0002550100000000, -0.0000298800000000, -0.0001431100000000 ] - [ 0.0038045600000000, 0.0044278500000000, -0.0011689100000000 ] - [ -0.0001027600000000, 0.0014788700000000, 0.0005504800000000 ] - [ 0.0002581000000000, -0.0000871700000000, -0.0000254700000000 ] - [ -0.0000037900000000, 0.0000292800000000, -0.0001031700000000 ] - [ -0.0033231300000000, 0.0015085200000000, 0.0012954400000000 ] - [ -0.0510922000000000, 0.0370703500000000, -0.0102056600000000 ] - [ -0.0000416300000000, -0.0000079200000000, -0.0001006500000000 ] - [ -0.0000138100000000, -0.0000072600000000, -0.0001032100000000 ] - [ -0.0050255400000000, -0.0018449600000000, 0.0006246400000000 ] - [ 0.1557775700000000, -0.1254859900000000, -0.0022879100000000 ] - [ 0.0031444800000000, 0.0036031200000000, -0.0014116700000000 ] - [ -0.0112922800000000, 0.0047050200000000, -0.0006584600000000 ] - [ 0.0001083600000000, 0.0000689200000000, -0.0000924100000000 ] - [ -0.0000762400000000, 0.0000260800000000, -0.0000957000000000 ] - [ -0.0000116100000000, -0.0001362500000000, -0.0001058900000000 ] - [ -0.0000105400000000, 0.0001446000000000, -0.0000916500000000 ] - [ 0.0005298200000000, -0.0013559000000000, -0.0000626400000000 ] - [ 0.0149624100000000, 0.0010889500000000, -0.0002738000000000 ] - [ -0.0000902600000000, -0.0000842800000000, -0.0000821100000000 ] - [ 0.0001367000000000, -0.0000650200000000, -0.0001147600000000 ] - [ -0.0039568000000000, 0.0009469900000000, -0.0010825300000000 ] - [ 0.0001488100000000, 0.0004352000000000, 0.0002174600000000 ] - [ 0.0010112000000000, -0.0009569500000000, 0.0008333800000000 ] - [ 0.0028354700000000, -0.0010569400000000, -0.0020541200000000 ] - [ -0.0000486300000000, -0.0001236200000000, 0.0001551900000000 ] - [ 0.0002026800000000, -0.0003441700000000, -0.0000565900000000 ] - [ -0.0009271700000000, 0.0004369300000000, 0.0001221100000000 ] - [ 0.0011901800000000, 0.0007228100000000, 0.0036063700000000 ] - [ -0.0004914300000000, 0.0005725200000000, 0.0002965900000000 ] - [ -0.0017978000000000, 0.0013860900000000, -0.0015803500000000 ] - [ -0.0000050200000000, 0.0000898100000000, -0.0000878600000000 ] - [ -0.0000528100000000, -0.0000691200000000, 0.0000376000000000 ] - [ -0.0002288200000000, -0.0000584400000000, -0.0000419700000000 ] - [ 0.0000017600000000, 0.0001498800000000, 0.0000205700000000 ] - [ -0.0006091600000000, -0.0019878900000000, -0.0019522200000000 ] - [ 0.0008256300000000, 0.0003117800000000, 0.0010392100000000 ] - [ -0.0000933000000000, -0.0001372800000000, 0.0002883600000000 ] - [ 0.0000396600000000, -0.0000038500000000, -0.0001782000000000 ] - [ -0.0025512300000000, 0.0002808400000000, 0.0018510300000000 ] - [ 0.0001843800000000, -0.0001018800000000, 0.0001600500000000 ] - [ 0.0001622300000000, 0.0000241800000000, 0.0001092100000000 ] - [ -0.0001991500000000, 0.0001705700000000, -0.0000080800000000 ] - [ -0.0009282300000000, 0.0011352200000000, -0.0006065400000000 ] - [ 0.0003177600000000, -0.0017960200000000, 0.0001467200000000 ] - [ -0.0001603800000000, -0.0005088400000000, -0.0002223100000000 ] - [ -0.0039143600000000, 0.0074854700000000, 0.0041720400000000 ] - [ -0.0000192500000000, -0.0002263300000000, 0.0000877200000000 ] - [ 0.0001085800000000, 0.0001062100000000, 0.0001199900000000 ] - [ -0.0038148400000000, -0.0024928700000000, 0.0067336500000000 ] - [ 0.0031478000000000, -0.0019294500000000, -0.0015494800000000 ] - [ -0.0000311800000000, 0.0000152400000000, 0.0002258000000000 ] - [ -0.0002232400000000, 0.0028384300000000, -0.0019479300000000 ] - [ -0.0000629400000000, -0.0000487400000000, 0.0000383600000000 ] - [ -0.0001003200000000, 0.0000802400000000, 0.0003658900000000 ] - [ -0.0039782700000000, -0.0006863100000000, -0.0012928500000000 ] - [ -0.0002823000000000, -0.0012866500000000, -0.0018423200000000 ] - [ -0.0001440300000000, 0.0001360300000000, 0.0001377800000000 ] - [ 0.0006642000000000, -0.0059479200000000, -0.0013180500000000 ] - [ 0.0000256900000000, -0.0000217400000000, 0.0000196300000000 ] - [ -0.0001226000000000, -0.0000088800000000, 0.0000208000000000 ] - [ -0.0012426900000000, 0.0028684800000000, 0.0014697800000000 ] - [ -0.0032242400000000, 0.0035732700000000, -0.0015298000000000 ] - [ 0.0001119600000000, 0.0000253600000000, -0.0000356100000000 ] - [ 0.0002350800000000, -0.0003668500000000, -0.0002106500000000 ] - [ -0.0002835800000000, -0.0000239200000000, -0.0002528000000000 ] - [ -0.0021952400000000, 0.0002055400000000, 0.0010969400000000 ] - [ 0.0000099100000000, 0.0000869600000000, 0.0005211400000000 ] - [ -0.0001323600000000, 0.0003681100000000, -0.0007223600000000 ] - [ 0.0017437000000000, -0.0002234100000000, -0.0006360900000000 ] - [ 0.0000191300000000, 0.0000623500000000, -0.0001432800000000 ] - [ -0.0025738700000000, -0.0013476100000000, 0.0016197200000000 ] - [ -0.0006104200000000, 0.0011881900000000, -0.0006279900000000 ] - [ -0.0002515900000000, -0.0000700000000000, -0.0004127500000000 ] - [ 0.0019037000000000, -0.0005908900000000, -0.0007556400000000 ] - [ 0.0003408000000000, -0.0000560900000000, 0.0004633400000000 ] - [ -0.0010587300000000, -0.0001353100000000, 0.0017806700000000 ] - [ -0.0000937200000000, 0.0000054500000000, 0.0003309100000000 ] - [ -0.0000435700000000, 0.0000657900000000, 0.0002530200000000 ] - [ -0.0125865800000000, 0.0043323200000000, 0.0061118600000000 ] - [ 0.0001607500000000, -0.0000610900000000, -0.0006475100000000 ] - [ 0.0126794400000000, -0.0001055200000000, 0.0071958500000000 ]- atom: 25 displacement: [ -0.0049999999947322, 0.0086602540408857, 0.0000000000000000 ] forces: - [ 0.0000506000000000, -0.0000780800000000, 0.0000850600000000 ] - [ -0.0058340600000000, -0.0077374000000000, -0.0001958800000000 ] - [ -0.1071318500000000, 0.1876913900000000, -0.0112725700000000 ] - [ 0.0000017000000000, 0.0000610400000000, 0.0000927800000000 ] - [ -0.0000513800000000, 0.0000199500000000, 0.0000907000000000 ] - [ 0.0101387800000000, 0.0008084700000000, -0.0001753700000000 ] - [ 0.0000725100000000, -0.0006606600000000, -0.0000582300000000 ] - [ 0.0000514400000000, -0.0009596500000000, 0.0003175100000000 ] - [ -0.0011952100000000, 0.0017656400000000, -0.0015788200000000 ] - [ 0.0001531100000000, 0.0002146400000000, -0.0000432300000000 ] - [ -0.0002920500000000, 0.0004384000000000, -0.0000118000000000 ] - [ 0.0011720000000000, -0.0003696100000000, 0.0003216300000000 ] - [ 0.0046511600000000, -0.0075154800000000, 0.0010390800000000 ] - [ -0.0001334800000000, -0.0002046500000000, -0.0000114700000000 ] - [ -0.0001161900000000, 0.0002313200000000, -0.0002626600000000 ] - [ 0.0025509200000000, 0.0057818100000000, -0.0004364700000000 ] - [ -0.0058428400000000, 0.0008299300000000, -0.0002920000000000 ] - [ 0.0002458600000000, -0.0000641400000000, -0.0000048300000000 ] - [ 0.0000031600000000, 0.0000716800000000, -0.0000245800000000 ] - [ -0.0026168100000000, 0.0058310700000000, 0.0006371300000000 ] - [ -0.0605220000000000, 0.0251975100000000, -0.0104444300000000 ] - [ -0.0000769000000000, -0.0000146700000000, -0.0000251200000000 ] - [ 0.0000219100000000, -0.0000589000000000, -0.0000265800000000 ] - [ -0.0041713100000000, -0.0030886500000000, 0.0005922900000000 ] - [ 0.1840655100000000, -0.3225065600000000, -0.0129194500000000 ] - [ 0.0055007800000000, 0.0161989000000000, -0.0024283700000000 ] - [ -0.0167856100000000, 0.0042220700000000, -0.0019267900000000 ] - [ 0.0000641500000000, 0.0000915200000000, 0.0000016800000000 ] - [ -0.0000621800000000, 0.0000110600000000, -0.0000084000000000 ] - [ 0.0000336900000000, -0.0000930500000000, 0.0000129800000000 ] - [ -0.0000257300000000, 0.0001648500000000, 0.0000107800000000 ] - [ 0.0046494600000000, 0.0020775200000000, 0.0002232800000000 ] - [ 0.0081269100000000, 0.0643649800000000, -0.0019828000000000 ] - [ -0.0000997600000000, -0.0001088800000000, -0.0000115400000000 ] - [ 0.0001600700000000, -0.0000776600000000, 0.0000031100000000 ] - [ -0.0039243300000000, 0.0054537200000000, 0.0000065900000000 ] - [ -0.0000192200000000, 0.0004378600000000, 0.0002887700000000 ] - [ 0.0013960900000000, 0.0011371200000000, -0.0003802900000000 ] - [ 0.0015850300000000, -0.0019762500000000, 0.0011767600000000 ] - [ 0.0000406100000000, -0.0001825700000000, -0.0000118200000000 ] - [ 0.0003155600000000, -0.0002596900000000, 0.0002594700000000 ] - [ -0.0014515700000000, 0.0012668000000000, 0.0003596200000000 ] - [ 0.0008225200000000, -0.0020304600000000, 0.0012379800000000 ] - [ -0.0006561900000000, 0.0016020900000000, 0.0005128900000000 ] - [ -0.0014234200000000, -0.0003887700000000, -0.0005448600000000 ] - [ -0.0001296500000000, 0.0002150600000000, -0.0001512400000000 ] - [ 0.0000700600000000, 0.0000398200000000, 0.0000346800000000 ] - [ -0.0000730900000000, -0.0000567000000000, 0.0000276500000000 ] - [ -0.0000643300000000, 0.0002498000000000, 0.0002073300000000 ] - [ 0.0003624300000000, 0.0000358500000000, -0.0003174700000000 ] - [ 0.0000222500000000, -0.0004731600000000, 0.0022395600000000 ] - [ -0.0000876600000000, -0.0001460800000000, 0.0002128300000000 ] - [ 0.0000341300000000, -0.0002771100000000, -0.0000084100000000 ] - [ -0.0005007300000000, 0.0004311300000000, -0.0001500700000000 ] - [ 0.0001119000000000, -0.0003301700000000, 0.0002158400000000 ] - [ 0.0001682700000000, 0.0001958500000000, 0.0000257300000000 ] - [ -0.0002484200000000, 0.0001031100000000, 0.0000212000000000 ] - [ -0.0036908400000000, 0.0025988600000000, -0.0026876300000000 ] - [ 0.0017301700000000, -0.0025620300000000, -0.0018916000000000 ] - [ 0.0025948200000000, 0.0028863400000000, -0.0015970000000000 ] - [ -0.0084153800000000, 0.0146687200000000, 0.0082717200000000 ] - [ 0.0000765300000000, -0.0000571600000000, 0.0001999700000000 ] - [ -0.0000012000000000, 0.0000558000000000, 0.0004066400000000 ] - [ -0.0039752500000000, -0.0064354500000000, 0.0053868700000000 ] - [ 0.0075383800000000, -0.0001230500000000, 0.0048392300000000 ] - [ -0.0000012200000000, 0.0001021400000000, 0.0002309100000000 ] - [ -0.0006354900000000, 0.0043137700000000, -0.0024697400000000 ] - [ 0.0000193000000000, 0.0000388500000000, 0.0001698000000000 ] - [ -0.0001445200000000, -0.0000624100000000, 0.0003964600000000 ] - [ -0.0034636400000000, -0.0009390400000000, -0.0016574200000000 ] - [ 0.0010966300000000, -0.0024299000000000, -0.0019435200000000 ] - [ -0.0000470300000000, -0.0000057800000000, 0.0001431600000000 ] - [ 0.0056388800000000, -0.0094510000000000, -0.0021768800000000 ] - [ -0.0000075100000000, -0.0000903600000000, -0.0001414400000000 ] - [ -0.0000651900000000, 0.0000472500000000, -0.0001001400000000 ] - [ -0.0020634300000000, 0.0073824000000000, 0.0004824700000000 ] - [ -0.0049416800000000, 0.0065260400000000, -0.0000803400000000 ] - [ 0.0000865700000000, 0.0000444600000000, -0.0001460700000000 ] - [ 0.0004976200000000, -0.0007917800000000, -0.0003661100000000 ] - [ -0.0010911100000000, -0.0016286500000000, -0.0007322100000000 ] - [ -0.0013791800000000, 0.0018567200000000, 0.0024058500000000 ] - [ -0.0002365900000000, 0.0004170100000000, -0.0001978800000000 ] - [ -0.0002803600000000, 0.0002642400000000, -0.0002298300000000 ] - [ 0.0020662800000000, -0.0000286600000000, -0.0007553300000000 ] - [ -0.0000396800000000, -0.0000948300000000, -0.0000985300000000 ] - [ -0.0000969100000000, -0.0000002300000000, 0.0034289100000000 ] - [ -0.0020212800000000, -0.0026653600000000, -0.0030162000000000 ] - [ -0.0000683400000000, 0.0001044600000000, -0.0007674500000000 ] - [ 0.0013553900000000, 0.0001845100000000, -0.0011296800000000 ] - [ 0.0001977200000000, -0.0000012200000000, 0.0004428100000000 ] - [ -0.0064283100000000, -0.0104904800000000, 0.0098535300000000 ] - [ -0.0000550700000000, 0.0000915000000000, 0.0002448000000000 ] - [ -0.0000671700000000, -0.0000880800000000, 0.0000034200000000 ] - [ -0.0106441800000000, 0.0183076900000000, 0.0125856900000000 ] - [ 0.0001154400000000, 0.0000113400000000, -0.0008263400000000 ] - [ 0.0137402500000000, 0.0004604700000000, 0.0089697300000000 ]- atom: 25 displacement: [ 0.0049999999947322, -0.0086602540408857, 0.0000000000000000 ] forces: - [ -0.0000093600000000, 0.0001125100000000, 0.0001854100000000 ] - [ 0.0057678700000000, 0.0077736700000000, 0.0004727300000000 ] - [ 0.1165467400000000, -0.2041196000000000, 0.0127786900000000 ] - [ -0.0000576300000000, -0.0000683900000000, 0.0001766300000000 ] - [ 0.0000832100000000, -0.0000539800000000, 0.0001781300000000 ] - [ -0.0101540100000000, -0.0008658000000000, 0.0004546000000000 ] - [ -0.0003284900000000, 0.0002086100000000, 0.0001253000000000 ] - [ 0.0001906900000000, 0.0005335300000000, -0.0002383900000000 ] - [ 0.0007158100000000, -0.0018265700000000, 0.0016490200000000 ] - [ 0.0003619900000000, -0.0002312300000000, 0.0001156600000000 ] - [ 0.0000346200000000, 0.0000045200000000, 0.0000829600000000 ] - [ -0.0009164400000000, 0.0008132400000000, -0.0002425200000000 ] - [ -0.0046026000000000, 0.0076218800000000, -0.0010618200000000 ] - [ 0.0000530500000000, 0.0003072500000000, -0.0000069100000000 ] - [ 0.0002419700000000, -0.0002200400000000, 0.0002395900000000 ] - [ -0.0026827300000000, -0.0058321700000000, 0.0004253500000000 ] - [ 0.0059410000000000, -0.0009177100000000, 0.0002779400000000 ] - [ -0.0003016600000000, -0.0000347300000000, -0.0000152700000000 ] - [ -0.0000067300000000, -0.0000928900000000, -0.0002413000000000 ] - [ 0.0026477100000000, -0.0058181400000000, -0.0009131000000000 ] - [ 0.0614192400000000, -0.0254936400000000, 0.0103415100000000 ] - [ 0.0000675600000000, 0.0000086800000000, -0.0002434300000000 ] - [ -0.0000320800000000, 0.0000800800000000, -0.0002318300000000 ] - [ 0.0041498900000000, 0.0030565000000000, -0.0008604400000000 ] - [ -0.1930308800000000, 0.3384167800000000, 0.0098749900000000 ] - [ -0.0054463700000000, -0.0158292800000000, 0.0022038800000000 ] - [ 0.0164307400000000, -0.0043009100000000, 0.0016827200000000 ] - [ 0.0001550000000000, 0.0000110200000000, -0.0002184500000000 ] - [ -0.0001234000000000, 0.0000819300000000, -0.0002036000000000 ] - [ -0.0000421500000000, -0.0001493000000000, -0.0002046400000000 ] - [ 0.0000204300000000, 0.0000714500000000, -0.0002086300000000 ] - [ -0.0048408200000000, -0.0019638400000000, -0.0004471600000000 ] - [ -0.0081204500000000, -0.0651768100000000, 0.0018013300000000 ] - [ -0.0000918500000000, -0.0000055200000000, -0.0002123100000000 ] - [ 0.0000536300000000, -0.0000295200000000, -0.0001992600000000 ] - [ 0.0038887600000000, -0.0057067000000000, -0.0002567700000000 ] - [ 0.0002894200000000, 0.0000289000000000, -0.0002530600000000 ] - [ -0.0016479800000000, -0.0006894500000000, 0.0004133000000000 ] - [ -0.0010407400000000, 0.0020057700000000, -0.0011024200000000 ] - [ -0.0005718300000000, 0.0001820700000000, 0.0000399300000000 ] - [ -0.0000487800000000, -0.0002031700000000, -0.0002244700000000 ] - [ 0.0011711800000000, -0.0017617300000000, -0.0003415800000000 ] - [ -0.0008966600000000, 0.0020680100000000, -0.0012381600000000 ] - [ 0.0006406000000000, -0.0016528700000000, -0.0005754900000000 ] - [ 0.0014631700000000, 0.0004211100000000, 0.0004981700000000 ] - [ 0.0000811700000000, -0.0002382500000000, 0.0001090600000000 ] - [ -0.0000105400000000, -0.0000693000000000, -0.0000811600000000 ] - [ 0.0000812200000000, 0.0001172700000000, -0.0000704100000000 ] - [ 0.0000594700000000, -0.0003077400000000, -0.0002485900000000 ] - [ -0.0003012800000000, -0.0000316400000000, 0.0002767400000000 ] - [ -0.0000899100000000, 0.0004765900000000, -0.0023039600000000 ] - [ 0.0001402500000000, 0.0001845000000000, -0.0002579300000000 ] - [ -0.0000847200000000, 0.0003097600000000, -0.0000375000000000 ] - [ 0.0005101300000000, -0.0003842800000000, 0.0001127100000000 ] - [ -0.0002306200000000, 0.0002186300000000, 0.0000057900000000 ] - [ -0.0000036000000000, -0.0002374500000000, 0.0001914000000000 ] - [ 0.0002058400000000, 0.0000661300000000, 0.0002055400000000 ] - [ 0.0037147800000000, -0.0027618800000000, 0.0029094300000000 ] - [ -0.0015972100000000, 0.0026843300000000, 0.0021095900000000 ] - [ -0.0027929500000000, -0.0028685300000000, 0.0018326200000000 ] - [ 0.0081905900000000, -0.0146202400000000, -0.0079892100000000 ] - [ -0.0001311300000000, -0.0001057400000000, 0.0000292200000000 ] - [ -0.0001152100000000, 0.0000861100000000, -0.0001673000000000 ] - [ 0.0041440200000000, 0.0062623300000000, -0.0051981600000000 ] - [ -0.0074896200000000, 0.0002359800000000, -0.0046741400000000 ] - [ 0.0001670700000000, -0.0000515800000000, -0.0000027200000000 ] - [ 0.0004977400000000, -0.0045442500000000, 0.0025622000000000 ] - [ 0.0001129000000000, -0.0002733600000000, -0.0001057600000000 ] - [ -0.0001259100000000, 0.0000698200000000, -0.0003232800000000 ] - [ 0.0037751100000000, 0.0009375800000000, 0.0017546700000000 ] - [ -0.0012524600000000, 0.0026943200000000, 0.0020351200000000 ] - [ 0.0001800800000000, 0.0002342700000000, -0.0000605500000000 ] - [ -0.0056978600000000, 0.0094147000000000, 0.0023347800000000 ] - [ 0.0000449600000000, 0.0000369200000000, 0.0002521300000000 ] - [ -0.0000038500000000, -0.0000480400000000, 0.0002070400000000 ] - [ 0.0020900100000000, -0.0074158200000000, -0.0003812900000000 ] - [ 0.0049649300000000, -0.0064489500000000, 0.0001821500000000 ] - [ -0.0000453800000000, 0.0000179400000000, 0.0002513000000000 ] - [ -0.0004908000000000, 0.0008069600000000, 0.0001360900000000 ] - [ 0.0010641900000000, 0.0016471800000000, 0.0004855200000000 ] - [ 0.0014238400000000, -0.0018835700000000, -0.0026104400000000 ] - [ 0.0002161200000000, -0.0004197000000000, -0.0000440000000000 ] - [ 0.0003045700000000, -0.0002783100000000, -0.0000191900000000 ] - [ -0.0020668300000000, 0.0000205100000000, 0.0005132100000000 ] - [ 0.0000479400000000, 0.0000902700000000, -0.0001558400000000 ] - [ 0.0000235500000000, 0.0001222700000000, -0.0037743300000000 ] - [ 0.0020449200000000, 0.0026765000000000, 0.0027912800000000 ] - [ 0.0000633700000000, -0.0001028900000000, 0.0005151900000000 ] - [ -0.0013558100000000, -0.0001921000000000, 0.0013365500000000 ] - [ -0.0001984500000000, 0.0000063800000000, -0.0002421700000000 ] - [ 0.0064730200000000, 0.0105324700000000, -0.0091950400000000 ] - [ 0.0000569000000000, -0.0000900300000000, 0.0004486000000000 ] - [ 0.0000632900000000, 0.0000806200000000, 0.0006795400000000 ] - [ 0.0099192400000000, -0.0169388000000000, -0.0104370500000000 ] - [ -0.0001098300000000, -0.0000120000000000, -0.0001443000000000 ] - [ -0.0138079600000000, -0.0004694000000000, -0.0100199700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000802600000000, -0.0001387700000000, -0.0002447800000000 ] - [ -0.0007988700000000, -0.0007926500000000, 0.0003731600000000 ] - [ 0.0072677900000000, -0.0126379800000000, 0.0515561800000000 ] - [ 0.0001562600000000, 0.0000116200000000, -0.0002821600000000 ] - [ -0.0000710100000000, 0.0001417400000000, -0.0002720300000000 ] - [ 0.0014573800000000, -0.0004873900000000, 0.0003691600000000 ] - [ -0.0001422300000000, -0.0001995200000000, -0.0001732800000000 ] - [ 0.0001109900000000, 0.0002051300000000, 0.0002087800000000 ] - [ 0.0024771200000000, -0.0047292500000000, -0.0013714800000000 ] - [ 0.0005204800000000, 0.0001890100000000, -0.0002675900000000 ] - [ -0.0004165600000000, 0.0001141900000000, -0.0002765800000000 ] - [ -0.0002213300000000, 0.0005779300000000, 0.0002031400000000 ] - [ 0.0023307500000000, -0.0034931400000000, 0.0006889400000000 ] - [ 0.0000610500000000, 0.0000284200000000, -0.0002533400000000 ] - [ 0.0000294800000000, -0.0002789900000000, -0.0006661900000000 ] - [ 0.0034101300000000, 0.0051479800000000, -0.0003356900000000 ] - [ -0.0063465900000000, -0.0006713400000000, -0.0002154100000000 ] - [ -0.0000915600000000, 0.0001716000000000, -0.0002677800000000 ] - [ 0.0001410800000000, 0.0002669100000000, 0.0007138400000000 ] - [ 0.0013103400000000, -0.0000286400000000, -0.0018506800000000 ] - [ 0.0057020100000000, -0.0032876400000000, -0.0161714100000000 ] - [ -0.0003114500000000, -0.0000018200000000, 0.0007251300000000 ] - [ 0.0001385000000000, -0.0002552100000000, 0.0007231500000000 ] - [ -0.0001542300000000, 0.0003285100000000, -0.0018045300000000 ] - [ 0.0027258700000000, -0.0134561800000000, -0.0637746200000000 ] - [ 0.0012998700000000, 0.0014932600000000, -0.0051472700000000 ] - [ -0.0024275100000000, -0.0002055000000000, -0.0051532100000000 ] - [ 0.0000228400000000, 0.0000766700000000, 0.0007810600000000 ] - [ -0.0000625900000000, -0.0000229500000000, 0.0007914500000000 ] - [ 0.0000443200000000, -0.0000563700000000, 0.0007814100000000 ] - [ 0.0000517500000000, 0.0000457900000000, 0.0008139400000000 ] - [ 0.0002156100000000, 0.0001685600000000, -0.0018144600000000 ] - [ 0.0002415400000000, 0.0023849800000000, -0.0168939600000000 ] - [ -0.0000522100000000, 0.0000059300000000, 0.0008534700000000 ] - [ 0.0000320400000000, -0.0000785800000000, 0.0008462700000000 ] - [ -0.0010749100000000, -0.0005893300000000, -0.0018673300000000 ] - [ 0.0000292600000000, 0.0002419100000000, 0.0008492700000000 ] - [ -0.0007832700000000, -0.0007827100000000, 0.0001209400000000 ] - [ 0.0006783000000000, 0.0034450900000000, 0.0050134900000000 ] - [ -0.0004839200000000, -0.0001486600000000, 0.0011158100000000 ] - [ 0.0002656400000000, -0.0000939600000000, 0.0009551100000000 ] - [ 0.0009571600000000, -0.0010908900000000, -0.0004125200000000 ] - [ -0.0031299700000000, 0.0011213200000000, 0.0047440900000000 ] - [ 0.0001491300000000, -0.0014041300000000, -0.0006136200000000 ] - [ 0.0011715900000000, -0.0000252300000000, -0.0000236900000000 ] - [ 0.0000205800000000, -0.0002421400000000, 0.0008961700000000 ] - [ 0.0000152100000000, -0.0001540700000000, 0.0007662100000000 ] - [ 0.0001196700000000, 0.0001250000000000, 0.0007572700000000 ] - [ 0.0000806600000000, -0.0000189000000000, 0.0008208000000000 ] - [ -0.0001117800000000, -0.0000902900000000, -0.0001286600000000 ] - [ -0.0014215200000000, 0.0024099500000000, -0.0009253800000000 ] - [ -0.0001249200000000, 0.0000572600000000, 0.0009315600000000 ] - [ 0.0001058300000000, 0.0000950400000000, 0.0010428200000000 ] - [ 0.0001253500000000, -0.0000588600000000, 0.0000662200000000 ] - [ 0.0000801200000000, -0.0002820600000000, 0.0013541000000000 ] - [ 0.0001812400000000, 0.0000720900000000, 0.0009626500000000 ] - [ -0.0001320100000000, -0.0000164100000000, 0.0009678900000000 ] - [ -0.0019069200000000, 0.0005160500000000, -0.0011857300000000 ] - [ 0.0002440000000000, -0.0024464300000000, -0.0006661300000000 ] - [ 0.0021542700000000, 0.0020993500000000, -0.0012840700000000 ] - [ -0.0049005000000000, 0.0084601000000000, 0.0050733600000000 ] - [ -0.0003108500000000, -0.0000944000000000, 0.0008800200000000 ] - [ 0.0000907200000000, 0.0005592600000000, 0.0011001700000000 ] - [ -0.0064166500000000, -0.0022978300000000, 0.0062193000000000 ] - [ 0.0057748400000000, 0.0043393600000000, 0.0062376200000000 ] - [ 0.0001673900000000, -0.0003056300000000, 0.0008239400000000 ] - [ 0.0002240300000000, 0.0016730000000000, -0.0007195300000000 ] - [ 0.0001835500000000, -0.0001562800000000, 0.0007994700000000 ] - [ -0.0004487600000000, 0.0001742600000000, 0.0011279700000000 ] - [ -0.0023565400000000, -0.0008993100000000, -0.0006826400000000 ] - [ 0.0018808800000000, -0.0009694100000000, -0.0001149300000000 ] - [ 0.0001632100000000, 0.0001259500000000, 0.0008491700000000 ] - [ 0.0003156800000000, -0.0000529700000000, 0.0030168600000000 ] - [ 0.0000187300000000, -0.0000588200000000, -0.0015375300000000 ] - [ -0.0000539400000000, 0.0000166400000000, -0.0016517300000000 ] - [ -0.0016957900000000, -0.0002439200000000, 0.0056653400000000 ] - [ 0.0013617800000000, 0.0011168400000000, 0.0057316400000000 ] - [ 0.0000505200000000, 0.0000292200000000, -0.0015365700000000 ] - [ -0.0000757300000000, 0.0000506700000000, -0.0014417200000000 ] - [ -0.0004273100000000, -0.0012037200000000, -0.0009108700000000 ] - [ -0.0013436600000000, 0.0025726700000000, -0.0039897000000000 ] - [ -0.0008913700000000, -0.0002460800000000, -0.0020475500000000 ] - [ 0.0006150400000000, 0.0006927400000000, -0.0019249900000000 ] - [ 0.0012802900000000, -0.0003699900000000, -0.0009036400000000 ] - [ 0.0000007600000000, 0.0000644500000000, -0.0012358700000000 ] - [ -0.0027436900000000, 0.0048384600000000, 0.0011818500000000 ] - [ 0.0002264400000000, -0.0009953700000000, 0.0008710600000000 ] - [ 0.0000525100000000, -0.0001069100000000, -0.0017678400000000 ] - [ 0.0008050900000000, -0.0005161700000000, -0.0000416300000000 ] - [ -0.0000579700000000, 0.0000697300000000, -0.0008767900000000 ] - [ -0.0003164300000000, 0.0005054600000000, 0.0047396300000000 ] - [ -0.0001010800000000, 0.0001693600000000, -0.0021834200000000 ] - [ -0.0000225200000000, -0.0001242200000000, -0.0019905200000000 ] - [ -0.0057505100000000, 0.0097029600000000, 0.0237969900000000 ] - [ 0.0001135900000000, -0.0000312900000000, -0.0028314300000000 ] - [ -0.0011913500000000, 0.0002358400000000, 0.0028246200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001049200000000, 0.0001926100000000, 0.0005160400000000 ] - [ 0.0007515400000000, 0.0008397800000000, -0.0001056900000000 ] - [ -0.0077999100000000, 0.0136912500000000, -0.0515747500000000 ] - [ -0.0002190100000000, -0.0000040800000000, 0.0005519800000000 ] - [ 0.0001134600000000, -0.0002004100000000, 0.0005427000000000 ] - [ -0.0014733700000000, 0.0003973900000000, -0.0000994100000000 ] - [ -0.0001298000000000, -0.0002604000000000, 0.0002525100000000 ] - [ 0.0001619300000000, -0.0006589000000000, -0.0001301100000000 ] - [ -0.0030109700000000, 0.0047895700000000, 0.0014603600000000 ] - [ 0.0000038800000000, -0.0002084200000000, 0.0003453900000000 ] - [ 0.0001502300000000, 0.0003301000000000, 0.0003534400000000 ] - [ 0.0004970200000000, -0.0001114500000000, -0.0001253200000000 ] - [ -0.0022619000000000, 0.0035640100000000, -0.0006929000000000 ] - [ -0.0001314100000000, 0.0000620300000000, 0.0002380100000000 ] - [ 0.0000878300000000, 0.0002856500000000, 0.0006553900000000 ] - [ -0.0035013800000000, -0.0050966100000000, 0.0003236500000000 ] - [ 0.0063324100000000, 0.0005783200000000, 0.0002044200000000 ] - [ 0.0000344400000000, -0.0002735300000000, 0.0002546400000000 ] - [ -0.0001667400000000, -0.0003220500000000, -0.0009901100000000 ] - [ -0.0013005300000000, 0.0000015300000000, 0.0015730200000000 ] - [ -0.0060476500000000, 0.0034655900000000, 0.0157795600000000 ] - [ 0.0003472600000000, -0.0000055700000000, -0.0010008200000000 ] - [ -0.0001659300000000, 0.0003036400000000, -0.0009993100000000 ] - [ 0.0001395900000000, -0.0003419100000000, 0.0015320000000000 ] - [ -0.0010880600000000, 0.0107093300000000, 0.0634523000000000 ] - [ -0.0012607700000000, -0.0012221700000000, 0.0048935400000000 ] - [ 0.0022121400000000, 0.0000865200000000, 0.0048809600000000 ] - [ 0.0002166400000000, 0.0000187700000000, -0.0010200500000000 ] - [ -0.0001285600000000, 0.0001461400000000, -0.0010380100000000 ] - [ -0.0000742500000000, -0.0002085300000000, -0.0010166300000000 ] - [ -0.0000811500000000, 0.0002087900000000, -0.0010573100000000 ] - [ -0.0004364400000000, -0.0000481200000000, 0.0015703600000000 ] - [ -0.0000448000000000, -0.0018533800000000, 0.0166434300000000 ] - [ -0.0001448400000000, -0.0001544300000000, -0.0010952800000000 ] - [ 0.0002119500000000, -0.0000234500000000, -0.0010842100000000 ] - [ 0.0010834500000000, 0.0003725500000000, 0.0016102300000000 ] - [ 0.0002396900000000, 0.0002174800000000, -0.0008122700000000 ] - [ 0.0005338300000000, 0.0012529000000000, -0.0000814700000000 ] - [ -0.0001306100000000, -0.0034994100000000, -0.0050446200000000 ] - [ -0.0000546700000000, 0.0001436700000000, -0.0010769800000000 ] - [ 0.0000056600000000, -0.0003697500000000, -0.0009140700000000 ] - [ -0.0012489500000000, 0.0006260200000000, 0.0004504500000000 ] - [ 0.0031273600000000, -0.0011119400000000, -0.0048440600000000 ] - [ -0.0001814600000000, 0.0013718400000000, 0.0005817000000000 ] - [ -0.0011450200000000, 0.0000597400000000, -0.0000134900000000 ] - [ -0.0000661000000000, 0.0002127700000000, -0.0009326000000000 ] - [ 0.0000400600000000, 0.0001227100000000, -0.0008049700000000 ] - [ -0.0001049900000000, -0.0000645500000000, -0.0007953200000000 ] - [ -0.0000841500000000, -0.0000398800000000, -0.0008584500000000 ] - [ 0.0001725200000000, 0.0000883000000000, 0.0001005500000000 ] - [ 0.0013800800000000, -0.0024510200000000, 0.0009055700000000 ] - [ 0.0001716300000000, -0.0000212900000000, -0.0009685700000000 ] - [ -0.0001561800000000, -0.0000629500000000, -0.0010779400000000 ] - [ -0.0001209100000000, 0.0001146700000000, -0.0000959500000000 ] - [ -0.0001875700000000, 0.0001580800000000, -0.0011350400000000 ] - [ -0.0000123600000000, -0.0000895800000000, -0.0007437300000000 ] - [ 0.0000677900000000, 0.0001826400000000, -0.0007438800000000 ] - [ 0.0019219800000000, -0.0006673800000000, 0.0013739700000000 ] - [ -0.0001114000000000, 0.0025323500000000, 0.0008640600000000 ] - [ -0.0023127000000000, -0.0020545600000000, 0.0014870300000000 ] - [ 0.0046781600000000, -0.0084231900000000, -0.0047935300000000 ] - [ 0.0002294500000000, -0.0000615100000000, -0.0006552100000000 ] - [ -0.0001932100000000, -0.0004072400000000, -0.0008723600000000 ] - [ 0.0064429700000000, 0.0021370400000000, -0.0059179800000000 ] - [ -0.0056363000000000, -0.0041080500000000, -0.0059410200000000 ] - [ 0.0000059600000000, 0.0003409700000000, -0.0005997600000000 ] - [ -0.0003800100000000, -0.0019003100000000, 0.0007854700000000 ] - [ -0.0000402400000000, -0.0001045100000000, -0.0007178800000000 ] - [ 0.0001568500000000, -0.0001711000000000, -0.0010402300000000 ] - [ 0.0026100500000000, 0.0008836300000000, 0.0007515100000000 ] - [ -0.0020248400000000, 0.0012151300000000, 0.0001797500000000 ] - [ -0.0000181100000000, 0.0001222100000000, -0.0007587500000000 ] - [ -0.0003193500000000, -0.0000515800000000, -0.0029425400000000 ] - [ 0.0000236000000000, 0.0000029400000000, 0.0016548200000000 ] - [ -0.0000153700000000, -0.0000173700000000, 0.0017773500000000 ] - [ 0.0017324800000000, 0.0002426700000000, -0.0055829400000000 ] - [ -0.0013768900000000, -0.0010201700000000, -0.0056695800000000 ] - [ -0.0000054200000000, 0.0000315300000000, 0.0016588900000000 ] - [ 0.0000770600000000, -0.0000424000000000, 0.0012120100000000 ] - [ 0.0004139700000000, 0.0012014200000000, 0.0006821100000000 ] - [ 0.0013374600000000, -0.0025419200000000, 0.0037386700000000 ] - [ 0.0008897100000000, 0.0002497800000000, 0.0018220300000000 ] - [ -0.0006096400000000, -0.0007134500000000, 0.0017050100000000 ] - [ -0.0012682300000000, 0.0003530100000000, 0.0006756400000000 ] - [ 0.0000062500000000, -0.0000633700000000, 0.0010060900000000 ] - [ 0.0027069800000000, -0.0047670700000000, -0.0015792800000000 ] - [ -0.0002359700000000, 0.0009922300000000, -0.0011376900000000 ] - [ -0.0000540600000000, 0.0001097500000000, 0.0015312400000000 ] - [ -0.0008127800000000, 0.0005222400000000, 0.0002380800000000 ] - [ 0.0000613500000000, -0.0000661300000000, 0.0010975400000000 ] - [ 0.0002838000000000, -0.0005594400000000, -0.0039298700000000 ] - [ 0.0001058500000000, -0.0001705600000000, 0.0029104800000000 ] - [ 0.0000291400000000, 0.0001285900000000, 0.0027047300000000 ] - [ 0.0052846300000000, -0.0088558300000000, -0.0225595700000000 ] - [ -0.0001131400000000, 0.0000302500000000, 0.0018739000000000 ] - [ 0.0013030700000000, -0.0002191500000000, -0.0037311000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0043872500000000, -0.0010121200000000, -0.0005884200000000 ] - [ -0.0002402300000000, -0.0000248200000000, 0.0002596200000000 ] - [ 0.0000898000000000, 0.0001840600000000, 0.0001416600000000 ] - [ 0.0002456200000000, 0.0012401100000000, 0.0000930800000000 ] - [ -0.0024234700000000, -0.0006606700000000, 0.0001829400000000 ] - [ 0.0002439900000000, 0.0000232100000000, -0.0001824700000000 ] - [ 0.0980854100000000, 0.0766129300000000, 0.0001283900000000 ] - [ 0.0001019600000000, -0.0002286800000000, 0.0000294500000000 ] - [ -0.0002327300000000, 0.0000008000000000, 0.0000335100000000 ] - [ 0.0014316500000000, -0.0001051000000000, 0.0000431200000000 ] - [ -0.0065485100000000, 0.0001038500000000, -0.0000834400000000 ] - [ 0.0001552700000000, 0.0002272300000000, 0.0000264100000000 ] - [ 0.0035145800000000, -0.0002715300000000, 0.0009189500000000 ] - [ -0.0003689800000000, -0.0002064100000000, -0.0001695700000000 ] - [ 0.0001062900000000, 0.0003596400000000, -0.0000283300000000 ] - [ 0.0002266200000000, -0.0002827700000000, -0.0000999400000000 ] - [ -0.0013431600000000, -0.0005266400000000, -0.0001545300000000 ] - [ 0.0003128100000000, -0.0002033400000000, 0.0001963000000000 ] - [ -0.0009955400000000, 0.0002981900000000, 0.0009642600000000 ] - [ 0.0000798800000000, 0.0001199000000000, -0.0002580600000000 ] - [ -0.0000370100000000, 0.0000431200000000, -0.0002133200000000 ] - [ -0.0000020900000000, 0.0013466800000000, -0.0002908100000000 ] - [ 0.0012046900000000, 0.0003501700000000, -0.0003388200000000 ] - [ 0.0000659800000000, 0.0001928600000000, 0.0001561700000000 ] - [ 0.0001032200000000, -0.0002102500000000, -0.0002099600000000 ] - [ 0.0001058200000000, 0.0001244900000000, -0.0002992900000000 ] - [ -0.0004025100000000, -0.0001404200000000, -0.0001395400000000 ] - [ -0.0022715100000000, -0.0010834000000000, -0.0029268500000000 ] - [ 0.0006712200000000, -0.0010378300000000, -0.0012034900000000 ] - [ 0.0020628300000000, 0.0004925800000000, -0.0013077900000000 ] - [ -0.0014098900000000, 0.0005210400000000, 0.0030851500000000 ] - [ 0.0001663600000000, 0.0000394700000000, -0.0000493200000000 ] - [ 0.0000530700000000, -0.0001279200000000, 0.0000223300000000 ] - [ -0.0012760400000000, -0.0011129100000000, 0.0005388900000000 ] - [ 0.0020622300000000, -0.0001032300000000, 0.0011897500000000 ] - [ -0.0000244100000000, -0.0001135500000000, 0.0001184100000000 ] - [ -0.1595535000000000, -0.1142608200000000, -0.0042707300000000 ] - [ -0.0000922300000000, 0.0002147800000000, 0.0000293300000000 ] - [ 0.0002422800000000, -0.0000216200000000, 0.0000273100000000 ] - [ -0.0009121600000000, -0.0031334000000000, -0.0001005400000000 ] - [ 0.0051728100000000, -0.0003901800000000, 0.0001330900000000 ] - [ -0.0001713000000000, -0.0002573300000000, 0.0000380600000000 ] - [ -0.0000109600000000, 0.0000270400000000, 0.0000001100000000 ] - [ -0.0000177400000000, -0.0000137500000000, -0.0000071500000000 ] - [ 0.0000033400000000, 0.0000114200000000, 0.0000003300000000 ] - [ -0.0159164500000000, -0.0019052700000000, -0.0001140100000000 ] - [ 0.0052634100000000, -0.0006067400000000, 0.0010906100000000 ] - [ 0.0089738500000000, 0.0045656200000000, 0.0001205200000000 ] - [ 0.0497725000000000, 0.0396531800000000, 0.0008472100000000 ] - [ 0.0000579000000000, 0.0000094300000000, -0.0000070500000000 ] - [ -0.0000415100000000, -0.0000048900000000, -0.0000128600000000 ] - [ -0.0024449600000000, 0.0020724100000000, -0.0002133400000000 ] - [ 0.0052086400000000, 0.0004497800000000, -0.0009622600000000 ] - [ 0.0000151100000000, 0.0000315300000000, 0.0000027100000000 ] - [ 0.0000538500000000, -0.0004026900000000, 0.0003595200000000 ] - [ 0.0002720600000000, 0.0001314500000000, 0.0004952900000000 ] - [ -0.0004503200000000, 0.0000022500000000, 0.0002600300000000 ] - [ -0.0018305200000000, -0.0011660700000000, 0.0018410000000000 ] - [ 0.0004231400000000, 0.0001920700000000, 0.0000971500000000 ] - [ 0.0014827500000000, 0.0000211000000000, 0.0006282500000000 ] - [ -0.0013202900000000, -0.0000922500000000, -0.0020342500000000 ] - [ 0.0004003300000000, -0.0000560000000000, 0.0000256100000000 ] - [ -0.0001779300000000, -0.0002562300000000, -0.0001151000000000 ] - [ -0.0009080700000000, 0.0001305200000000, 0.0002217400000000 ] - [ 0.0008947100000000, -0.0001282400000000, -0.0002913300000000 ] - [ -0.0000403600000000, 0.0001758500000000, -0.0002026400000000 ] - [ -0.0009616300000000, 0.0001810200000000, -0.0014128700000000 ] - [ 0.0001428600000000, 0.0000477500000000, 0.0001198900000000 ] - [ -0.0001349600000000, 0.0000247600000000, 0.0000899200000000 ] - [ 0.0003700000000000, 0.0015145400000000, -0.0000220300000000 ] - [ 0.0007003300000000, 0.0008109000000000, -0.0000824700000000 ] - [ 0.0000627100000000, 0.0002475600000000, -0.0000307000000000 ] - [ 0.0001781400000000, -0.0000145900000000, 0.0001255300000000 ] - [ -0.0055538200000000, -0.0008118100000000, -0.0035949400000000 ] - [ 0.0003629900000000, 0.0014913300000000, -0.0006569900000000 ] - [ 0.0000631300000000, -0.0000655300000000, -0.0000065100000000 ] - [ -0.0002007000000000, 0.0000225800000000, -0.0000018600000000 ] - [ 0.0029754600000000, -0.0011870200000000, 0.0008507900000000 ] - [ 0.0002366500000000, 0.0000108100000000, -0.0002409000000000 ] - [ -0.0046221700000000, -0.0001739600000000, 0.0034023700000000 ] - [ 0.0006339500000000, 0.0007632400000000, 0.0004186600000000 ] - [ 0.0000018200000000, 0.0000225600000000, -0.0000957200000000 ] - [ -0.0001981500000000, -0.0000153400000000, -0.0001274400000000 ] - [ 0.0043374000000000, 0.0008017100000000, 0.0025704800000000 ] - [ 0.0040641500000000, 0.0008359100000000, -0.0017695900000000 ] - [ 0.0000447800000000, 0.0000340100000000, -0.0001426800000000 ] - [ -0.0000321600000000, 0.0000319200000000, -0.0001635900000000 ] - [ 0.0079332500000000, 0.0018485600000000, 0.0017740000000000 ] - [ -0.0000209700000000, -0.0000652700000000, 0.0000685200000000 ] - [ -0.0008046500000000, -0.0066948100000000, 0.0010169000000000 ] - [ -0.0006682900000000, 0.0005088500000000, -0.0003606000000000 ] - [ 0.0001783400000000, 0.0008988200000000, -0.0010084600000000 ] - [ -0.0005730600000000, 0.0002914800000000, 0.0016283400000000 ] - [ 0.0002729500000000, 0.0009217100000000, 0.0010197400000000 ] - [ -0.0004793900000000, -0.0010138500000000, -0.0005975000000000 ] - [ -0.0005577900000000, -0.0010895300000000, -0.0002413800000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0043393600000000, 0.0010893200000000, 0.0008918100000000 ] - [ 0.0002004500000000, 0.0000856600000000, 0.0000100200000000 ] - [ -0.0000447700000000, -0.0001816600000000, 0.0001238000000000 ] - [ -0.0002992900000000, -0.0012632600000000, 0.0001768200000000 ] - [ 0.0024756900000000, 0.0006202100000000, 0.0000836600000000 ] - [ -0.0003061400000000, -0.0001159300000000, 0.0004639300000000 ] - [ -0.0973151400000000, -0.0730770400000000, -0.0000369600000000 ] - [ 0.0001675700000000, -0.0002122400000000, 0.0000492500000000 ] - [ -0.0002817200000000, -0.0000007300000000, 0.0000476900000000 ] - [ -0.0008989000000000, 0.0000415900000000, 0.0000354500000000 ] - [ 0.0063123700000000, 0.0003652300000000, 0.0001594400000000 ] - [ 0.0001005600000000, 0.0002167800000000, 0.0000507800000000 ] - [ -0.0034799700000000, 0.0003908300000000, -0.0009588600000000 ] - [ 0.0003024200000000, 0.0002970200000000, 0.0001546800000000 ] - [ 0.0000040400000000, -0.0003443600000000, 0.0000135400000000 ] - [ -0.0003196900000000, 0.0002585400000000, 0.0000851200000000 ] - [ 0.0013800500000000, 0.0004671300000000, 0.0001388900000000 ] - [ -0.0003559000000000, 0.0001014000000000, -0.0002137900000000 ] - [ 0.0009904900000000, -0.0003073000000000, -0.0012364300000000 ] - [ -0.0000815100000000, -0.0001188900000000, -0.0000093500000000 ] - [ -0.0000009300000000, -0.0000414200000000, -0.0000668800000000 ] - [ 0.0000044800000000, -0.0013529200000000, 0.0000212300000000 ] - [ -0.0012019300000000, -0.0003503900000000, 0.0000769900000000 ] - [ -0.0000885900000000, -0.0002252800000000, -0.0004139400000000 ] - [ 0.0000694100000000, 0.0001163700000000, -0.0000286700000000 ] - [ -0.0001115800000000, 0.0000907300000000, 0.0000583100000000 ] - [ 0.0002073300000000, 0.0000358400000000, -0.0001159300000000 ] - [ 0.0024937300000000, 0.0011850300000000, 0.0026700600000000 ] - [ -0.0008389000000000, 0.0011352000000000, 0.0009873300000000 ] - [ -0.0020600700000000, -0.0007214400000000, 0.0010915500000000 ] - [ 0.0013927200000000, -0.0003039100000000, -0.0033566300000000 ] - [ -0.0003389900000000, 0.0000731800000000, -0.0002012700000000 ] - [ 0.0001307300000000, 0.0002404200000000, -0.0002624400000000 ] - [ 0.0011011500000000, 0.0010142600000000, -0.0007840700000000 ] - [ -0.0018848800000000, -0.0000150000000000, -0.0014249700000000 ] - [ 0.0000255600000000, -0.0001115500000000, -0.0003684100000000 ] - [ 0.1582530500000000, 0.1106465400000000, 0.0040355600000000 ] - [ -0.0001872400000000, 0.0002832200000000, -0.0000006600000000 ] - [ 0.0003150600000000, 0.0000208500000000, 0.0000053700000000 ] - [ 0.0003755500000000, 0.0031563200000000, 0.0001214500000000 ] - [ -0.0049078100000000, -0.0001161400000000, -0.0001087600000000 ] - [ -0.0001227300000000, -0.0002565600000000, -0.0000085600000000 ] - [ -0.0000549300000000, -0.0000358100000000, -0.0000384200000000 ] - [ 0.0000085500000000, -0.0000399800000000, -0.0000354900000000 ] - [ 0.0000362600000000, 0.0000302400000000, -0.0000400100000000 ] - [ 0.0158789400000000, 0.0013428800000000, 0.0000656400000000 ] - [ -0.0052270100000000, 0.0006548300000000, -0.0011503200000000 ] - [ -0.0090638700000000, -0.0045673100000000, -0.0001626200000000 ] - [ -0.0490210000000000, -0.0389604500000000, -0.0008816200000000 ] - [ -0.0000144200000000, -0.0000549400000000, -0.0000342900000000 ] - [ -0.0000058600000000, -0.0000214300000000, -0.0000246300000000 ] - [ 0.0025008600000000, -0.0020120900000000, 0.0001618400000000 ] - [ -0.0052579400000000, -0.0004372800000000, 0.0009150200000000 ] - [ -0.0000169500000000, 0.0000231000000000, -0.0000418400000000 ] - [ -0.0001748000000000, 0.0002915600000000, -0.0001483700000000 ] - [ -0.0001167800000000, -0.0001852800000000, -0.0002763600000000 ] - [ 0.0004232500000000, 0.0001680200000000, -0.0000461100000000 ] - [ 0.0018695700000000, 0.0010003900000000, -0.0016210400000000 ] - [ -0.0002817500000000, -0.0000935900000000, 0.0001071700000000 ] - [ -0.0016488600000000, 0.0000287800000000, -0.0004201700000000 ] - [ 0.0011295900000000, 0.0000607700000000, 0.0022769200000000 ] - [ -0.0004488400000000, -0.0001068100000000, 0.0002031800000000 ] - [ 0.0000688300000000, 0.0004000400000000, 0.0003373400000000 ] - [ 0.0010417100000000, -0.0002547300000000, 0.0000047300000000 ] - [ -0.0008836700000000, 0.0002963300000000, 0.0004939500000000 ] - [ 0.0002192700000000, -0.0001332800000000, 0.0004238000000000 ] - [ 0.0008142100000000, -0.0004066000000000, 0.0015080100000000 ] - [ -0.0000258700000000, -0.0002614900000000, -0.0000306200000000 ] - [ -0.0001284500000000, -0.0000169300000000, -0.0000052500000000 ] - [ -0.0001068100000000, -0.0015224800000000, 0.0001187500000000 ] - [ -0.0008360700000000, -0.0005732900000000, 0.0001782000000000 ] - [ 0.0000712200000000, -0.0000274300000000, 0.0001213000000000 ] - [ -0.0002101400000000, -0.0000379000000000, 0.0000064800000000 ] - [ 0.0056185100000000, 0.0007669600000000, 0.0037225100000000 ] - [ -0.0004600400000000, -0.0014576300000000, 0.0008280300000000 ] - [ 0.0000081200000000, 0.0000702400000000, 0.0001455700000000 ] - [ 0.0001714900000000, 0.0000379100000000, 0.0001369100000000 ] - [ -0.0029840200000000, 0.0011873500000000, -0.0006393700000000 ] - [ -0.0002284400000000, 0.0000038200000000, 0.0000037300000000 ] - [ 0.0046317700000000, 0.0001909700000000, -0.0036313900000000 ] - [ -0.0006467000000000, -0.0007378500000000, -0.0006806600000000 ] - [ -0.0000103700000000, -0.0000225100000000, -0.0001476800000000 ] - [ 0.0002125400000000, 0.0000110700000000, -0.0001143100000000 ] - [ -0.0043666400000000, -0.0008813400000000, -0.0028809900000000 ] - [ -0.0046348400000000, -0.0005853100000000, 0.0016787300000000 ] - [ -0.0000486700000000, -0.0000264300000000, -0.0000974600000000 ] - [ 0.0000371500000000, -0.0000310900000000, -0.0000792700000000 ] - [ -0.0074532300000000, -0.0021786600000000, -0.0018736400000000 ] - [ 0.0000199800000000, 0.0000687000000000, 0.0001482400000000 ] - [ 0.0008546600000000, 0.0067170800000000, -0.0008018000000000 ] - [ 0.0006621200000000, -0.0004951400000000, 0.0010918600000000 ] - [ -0.0001636800000000, -0.0009113300000000, 0.0017301100000000 ] - [ 0.0005507300000000, -0.0002893900000000, -0.0009569600000000 ] - [ -0.0002364000000000, -0.0009336900000000, -0.0003293400000000 ] - [ 0.0004876800000000, 0.0010205500000000, -0.0003901000000000 ] - [ 0.0006036600000000, 0.0011122200000000, -0.0007840200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0025808800000000, -0.0044702200000000, -0.0019422900000000 ] - [ 0.0001340400000000, 0.0000739400000000, -0.0000937200000000 ] - [ -0.0000029900000000, 0.0001530500000000, -0.0000937200000000 ] - [ -0.0006537000000000, 0.0006142000000000, 0.0004603700000000 ] - [ 0.0008587600000000, -0.0002590300000000, 0.0004603700000000 ] - [ 0.0000237900000000, 0.0000412100000000, -0.0005999600000000 ] - [ -0.0009958100000000, -0.0017247900000000, 0.0531626100000000 ] - [ 0.0001393000000000, -0.0002139800000000, -0.0002062800000000 ] - [ -0.0002549600000000, 0.0000136500000000, -0.0002062800000000 ] - [ 0.0003929900000000, -0.0008040800000000, 0.0000705400000000 ] - [ -0.0008928500000000, -0.0000617000000000, 0.0000705400000000 ] - [ 0.0001363400000000, 0.0002361500000000, -0.0002845200000000 ] - [ 0.0024578100000000, 0.0042570500000000, -0.0016536200000000 ] - [ -0.0000790100000000, -0.0002629300000000, -0.0002794200000000 ] - [ -0.0001882000000000, -0.0001998900000000, -0.0002794200000000 ] - [ 0.0005318900000000, -0.0011256400000000, 0.0003060500000000 ] - [ -0.0012407800000000, -0.0001021900000000, 0.0003060500000000 ] - [ 0.0001931200000000, 0.0003344900000000, -0.0006219500000000 ] - [ 0.0013130200000000, 0.0022742100000000, -0.0002935700000000 ] - [ -0.0001788200000000, 0.0001722100000000, 0.0004575400000000 ] - [ 0.0002385500000000, -0.0000687600000000, 0.0004575400000000 ] - [ 0.0003909200000000, -0.0017135000000000, 0.0003318700000000 ] - [ -0.0016794000000000, -0.0005182100000000, 0.0003318700000000 ] - [ 0.0000191600000000, 0.0000331900000000, 0.0008793900000000 ] - [ -0.0001057600000000, 0.0001569000000000, 0.0007070300000000 ] - [ -0.0003284300000000, 0.0000071000000000, 0.0008158900000000 ] - [ -0.0001094200000000, 0.0001074200000000, 0.0009694900000000 ] - [ -0.0010492200000000, 0.0031433200000000, 0.0049503900000000 ] - [ 0.0000133400000000, -0.0002984500000000, -0.0005525600000000 ] - [ -0.0012139700000000, 0.0001360300000000, -0.0000147700000000 ] - [ 0.0032468100000000, 0.0006630100000000, 0.0049503900000000 ] - [ 0.0001887600000000, -0.0000131400000000, 0.0007070300000000 ] - [ 0.0001703700000000, -0.0002808800000000, 0.0008158900000000 ] - [ 0.0007247900000000, -0.0009833100000000, -0.0000147700000000 ] - [ -0.0002651300000000, -0.0001376700000000, -0.0005525600000000 ] - [ 0.0001477400000000, -0.0000410500000000, 0.0009694900000000 ] - [ -0.0033522600000000, -0.0058062800000000, -0.0505139500000000 ] - [ -0.0001844600000000, 0.0003128700000000, 0.0008565000000000 ] - [ 0.0003631800000000, -0.0000033100000000, 0.0008565000000000 ] - [ -0.0003069900000000, 0.0001274800000000, -0.0012614900000000 ] - [ 0.0002638900000000, -0.0002021200000000, -0.0012614900000000 ] - [ -0.0001748200000000, -0.0003028000000000, 0.0009786200000000 ] - [ -0.0001173800000000, 0.0000555900000000, 0.0008113000000000 ] - [ -0.0000212800000000, -0.0001221400000000, 0.0008833900000000 ] - [ 0.0000957900000000, 0.0000768700000000, 0.0008834700000000 ] - [ -0.0000766400000000, 0.0003922600000000, -0.0181656200000000 ] - [ -0.0012016600000000, 0.0010515800000000, -0.0012082600000000 ] - [ 0.0007103000000000, 0.0001617900000000, -0.0043126000000000 ] - [ 0.0003780300000000, 0.0001297500000000, -0.0181656200000000 ] - [ 0.0001068300000000, -0.0000738500000000, 0.0008113000000000 ] - [ -0.0000951300000000, -0.0000795000000000, 0.0008833900000000 ] - [ -0.0002150400000000, 0.0006960300000000, -0.0043126000000000 ] - [ 0.0015115200000000, -0.0005148800000000, -0.0012082600000000 ] - [ 0.0000186800000000, 0.0001213900000000, 0.0008834700000000 ] - [ 0.0002325200000000, -0.0003960600000000, 0.0008609700000000 ] - [ 0.0004878700000000, 0.0002050000000000, 0.0010236800000000 ] - [ -0.0001728000000000, -0.0001494000000000, 0.0011397900000000 ] - [ 0.0005405100000000, -0.0027546900000000, 0.0038651200000000 ] - [ -0.0000700700000000, 0.0004320200000000, -0.0002373800000000 ] - [ 0.0017108200000000, -0.0003071300000000, 0.0004042600000000 ] - [ -0.0026558900000000, -0.0009092500000000, 0.0038651200000000 ] - [ -0.0004592600000000, 0.0000033400000000, 0.0008609700000000 ] - [ -0.0000664000000000, 0.0005250000000000, 0.0010236800000000 ] - [ -0.0011213900000000, 0.0013280500000000, 0.0004042600000000 ] - [ 0.0004091800000000, 0.0001553300000000, -0.0002373800000000 ] - [ -0.0000429900000000, -0.0002243500000000, 0.0011397900000000 ] - [ -0.0011368800000000, -0.0019691300000000, -0.0010072600000000 ] - [ 0.0000857000000000, -0.0000627100000000, 0.0008781400000000 ] - [ -0.0000971600000000, 0.0000428600000000, 0.0008781400000000 ] - [ 0.0000034400000000, 0.0022649400000000, -0.0000868600000000 ] - [ 0.0019597800000000, 0.0011354500000000, -0.0000868600000000 ] - [ -0.0000377900000000, -0.0000654500000000, 0.0009748100000000 ] - [ 0.0001094000000000, 0.0001894900000000, -0.0018154900000000 ] - [ -0.0006452700000000, -0.0005541500000000, 0.0013896900000000 ] - [ -0.0001572700000000, -0.0008358900000000, 0.0013896900000000 ] - [ 0.0000909600000000, -0.0001482900000000, -0.0013506200000000 ] - [ -0.0001739000000000, 0.0000046300000000, -0.0013506200000000 ] - [ 0.0012678000000000, 0.0021958900000000, 0.0052301100000000 ] - [ -0.0000754200000000, -0.0001306400000000, -0.0021109400000000 ] - [ 0.0008254800000000, 0.0004536900000000, 0.0021928600000000 ] - [ -0.0000198300000000, 0.0009417300000000, 0.0021928600000000 ] - [ -0.0000279200000000, 0.0000800700000000, -0.0016674400000000 ] - [ 0.0000833100000000, 0.0000158500000000, -0.0016674400000000 ] - [ 0.0017967200000000, 0.0031120100000000, 0.0139147900000000 ] - [ -0.0004855400000000, 0.0005649600000000, 0.0053109900000000 ] - [ 0.0000394800000000, -0.0000118100000000, -0.0013977500000000 ] - [ -0.0000299700000000, 0.0000282800000000, -0.0013977500000000 ] - [ 0.0007320400000000, -0.0001380200000000, 0.0053109900000000 ] - [ -0.0000009200000000, -0.0000015900000000, -0.0011773000000000 ] - [ -0.0001397200000000, -0.0002420000000000, 0.0023436300000000 ] - [ -0.0020803300000000, 0.0007686100000000, -0.0020926000000000 ] - [ -0.0015312500000000, 0.0016149100000000, -0.0021265700000000 ] - [ 0.0021641700000000, -0.0005186400000000, -0.0021265700000000 ] - [ 0.0017058000000000, -0.0014173100000000, -0.0020926000000000 ] - [ 0.0000815700000000, 0.0001412900000000, -0.0024317100000000 ] - [ -0.0003033200000000, -0.0005253700000000, -0.0020622500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0026009400000000, 0.0045049600000000, 0.0022065200000000 ] - [ -0.0001850800000000, -0.0000119500000000, 0.0003687000000000 ] - [ 0.0000821900000000, -0.0001662600000000, 0.0003687000000000 ] - [ 0.0005654200000000, -0.0005991900000000, -0.0001780400000000 ] - [ -0.0008016200000000, 0.0001900700000000, -0.0001780400000000 ] - [ -0.0000787500000000, -0.0001364000000000, 0.0008894100000000 ] - [ 0.0000883000000000, 0.0001529400000000, -0.0530692200000000 ] - [ 0.0001319700000000, -0.0002342800000000, 0.0002894000000000 ] - [ -0.0002688700000000, -0.0000028500000000, 0.0002894000000000 ] - [ 0.0001345400000000, 0.0008255500000000, 0.0000116500000000 ] - [ 0.0006476800000000, 0.0005292900000000, 0.0000116500000000 ] - [ 0.0001288200000000, 0.0002231200000000, 0.0003676200000000 ] - [ -0.0024480100000000, -0.0042400700000000, 0.0016533600000000 ] - [ 0.0000196800000000, 0.0003387000000000, 0.0002612100000000 ] - [ 0.0002834800000000, 0.0001864000000000, 0.0002612100000000 ] - [ -0.0006184400000000, 0.0011398900000000, -0.0003334000000000 ] - [ 0.0012963900000000, 0.0000343600000000, -0.0003334000000000 ] - [ -0.0002355700000000, -0.0004080200000000, 0.0005972800000000 ] - [ -0.0013025000000000, -0.0022560000000000, 0.0000033600000000 ] - [ 0.0001720700000000, -0.0001703100000000, -0.0007357000000000 ] - [ -0.0002335300000000, 0.0000638600000000, -0.0007357000000000 ] - [ -0.0003748800000000, 0.0016906500000000, -0.0006059900000000 ] - [ 0.0016515900000000, 0.0005206700000000, -0.0006059900000000 ] - [ -0.0000326000000000, -0.0000564600000000, -0.0011527100000000 ] - [ 0.0002788700000000, -0.0002515800000000, -0.0009559200000000 ] - [ 0.0003249500000000, 0.0001965700000000, -0.0010567700000000 ] - [ -0.0000695000000000, -0.0002192500000000, -0.0012262600000000 ] - [ 0.0012210500000000, -0.0029910200000000, -0.0051148100000000 ] - [ -0.0001919400000000, 0.0003936200000000, 0.0003034900000000 ] - [ 0.0011966800000000, -0.0003451100000000, -0.0002264000000000 ] - [ -0.0032008300000000, -0.0004380500000000, -0.0051148100000000 ] - [ -0.0003573100000000, 0.0001157200000000, -0.0009559200000000 ] - [ 0.0000077600000000, 0.0003797000000000, -0.0010567700000000 ] - [ -0.0008972200000000, 0.0008638000000000, -0.0002264000000000 ] - [ 0.0004368500000000, 0.0000305900000000, 0.0003034900000000 ] - [ -0.0001551200000000, -0.0001698100000000, -0.0012262600000000 ] - [ 0.0049414500000000, 0.0085588300000000, 0.0508025800000000 ] - [ -0.0001346900000000, 0.0002402200000000, -0.0008324200000000 ] - [ 0.0002753800000000, 0.0000034600000000, -0.0008324200000000 ] - [ -0.0002821400000000, -0.0001358600000000, 0.0013077800000000 ] - [ 0.0000234100000000, -0.0003122700000000, 0.0013077800000000 ] - [ -0.0001295200000000, -0.0002243400000000, -0.0009470600000000 ] - [ 0.0000431100000000, -0.0000634900000000, -0.0008524100000000 ] - [ 0.0000385100000000, 0.0000645400000000, -0.0009246900000000 ] - [ -0.0000684000000000, -0.0000054300000000, -0.0009268600000000 ] - [ 0.0000207200000000, -0.0008316000000000, 0.0181216100000000 ] - [ 0.0012722500000000, -0.0010617600000000, 0.0011823900000000 ] - [ -0.0007938000000000, -0.0001012900000000, 0.0042853700000000 ] - [ -0.0007305400000000, -0.0003978500000000, 0.0181216100000000 ] - [ -0.0000765400000000, 0.0000055900000000, -0.0008524100000000 ] - [ 0.0000366300000000, 0.0000656200000000, -0.0009246900000000 ] - [ 0.0003091800000000, -0.0007381000000000, 0.0042853700000000 ] - [ -0.0015556400000000, 0.0005709300000000, 0.0011823900000000 ] - [ 0.0000294900000000, -0.0000619500000000, -0.0009268600000000 ] - [ -0.0003668000000000, 0.0003014000000000, -0.0006537200000000 ] - [ -0.0003353800000000, -0.0002824100000000, -0.0008187100000000 ] - [ 0.0001718500000000, 0.0003207800000000, -0.0009373400000000 ] - [ -0.0005426200000000, 0.0026244600000000, -0.0037107500000000 ] - [ 0.0002165800000000, -0.0003462700000000, 0.0004529300000000 ] - [ -0.0018869000000000, 0.0003862200000000, -0.0001924000000000 ] - [ 0.0025441700000000, 0.0008423100000000, -0.0037107500000000 ] - [ 0.0004444200000000, -0.0001669600000000, -0.0006537200000000 ] - [ -0.0000768800000000, -0.0004316600000000, -0.0008187100000000 ] - [ 0.0012779300000000, -0.0014409900000000, -0.0001924000000000 ] - [ -0.0004081700000000, 0.0000144300000000, 0.0004529300000000 ] - [ 0.0001918800000000, 0.0003092200000000, -0.0009373400000000 ] - [ 0.0010341400000000, 0.0017911900000000, 0.0011242200000000 ] - [ 0.0000288800000000, -0.0001350400000000, -0.0008006000000000 ] - [ -0.0001313800000000, -0.0000425100000000, -0.0008006000000000 ] - [ 0.0002277900000000, -0.0023002400000000, 0.0001866000000000 ] - [ -0.0021059600000000, -0.0009528500000000, 0.0001866000000000 ] - [ 0.0001559700000000, 0.0002701400000000, -0.0008893400000000 ] - [ -0.0001485300000000, -0.0002572600000000, 0.0019795900000000 ] - [ 0.0006984800000000, 0.0004834900000000, -0.0011561300000000 ] - [ 0.0000694800000000, 0.0008466400000000, -0.0011561300000000 ] - [ -0.0000120200000000, 0.0001517700000000, 0.0015077000000000 ] - [ 0.0001374400000000, 0.0000654800000000, 0.0015077000000000 ] - [ -0.0013202300000000, -0.0022867000000000, -0.0048231800000000 ] - [ 0.0000865400000000, 0.0001499000000000, 0.0018585600000000 ] - [ -0.0008157500000000, -0.0004521500000000, -0.0025104800000000 ] - [ 0.0000163000000000, -0.0009325300000000, -0.0025104800000000 ] - [ 0.0000125600000000, -0.0000812000000000, 0.0014133600000000 ] - [ -0.0000766000000000, -0.0000297200000000, 0.0014133600000000 ] - [ -0.0020229900000000, -0.0035039200000000, -0.0147079200000000 ] - [ 0.0004586600000000, -0.0005868900000000, -0.0055675800000000 ] - [ -0.0000409100000000, 0.0000146400000000, 0.0011631100000000 ] - [ 0.0000331300000000, -0.0000281100000000, 0.0011631100000000 ] - [ -0.0007375900000000, 0.0001037700000000, -0.0055675800000000 ] - [ -0.0000025200000000, -0.0000043700000000, 0.0013950300000000 ] - [ 0.0001750500000000, 0.0003031900000000, -0.0021514100000000 ] - [ 0.0021062200000000, -0.0007587500000000, 0.0028062800000000 ] - [ 0.0015267100000000, -0.0015905400000000, 0.0028296600000000 ] - [ -0.0021408000000000, 0.0005269000000000, 0.0028296600000000 ] - [ -0.0017102100000000, 0.0014446700000000, 0.0028062800000000 ] - [ -0.0000948100000000, -0.0001642200000000, 0.0014702200000000 ] - [ 0.0003265400000000, 0.0005655900000000, 0.0010453800000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001460200000000, 0.0002975300000000, 0.0001849700000000 ] - [ 0.0007126400000000, 0.0003164200000000, -0.0000565800000000 ] - [ 0.0038791200000000, -0.0008327600000000, 0.0011535900000000 ] - [ -0.0003047600000000, -0.0001280300000000, 0.0000395300000000 ] - [ 0.0003144600000000, -0.0001684000000000, 0.0004055000000000 ] - [ -0.0021856400000000, -0.0004256100000000, 0.0000007900000000 ] - [ -0.0001106500000000, -0.0002250300000000, 0.0000697300000000 ] - [ 0.0012144100000000, -0.0003507000000000, -0.0001069700000000 ] - [ 0.0970333100000000, 0.0731412900000000, 0.0005221000000000 ] - [ 0.0002253800000000, -0.0000232700000000, 0.0000653600000000 ] - [ -0.0000969700000000, 0.0002369900000000, 0.0000545700000000 ] - [ -0.0063629200000000, 0.0001549800000000, 0.0000019900000000 ] - [ 0.0000367600000000, 0.0003420800000000, 0.0000584000000000 ] - [ -0.0002127000000000, 0.0008483300000000, -0.0000947000000000 ] - [ 0.0039568400000000, -0.0005499400000000, -0.0006345500000000 ] - [ -0.0003420600000000, -0.0001894000000000, 0.0001576400000000 ] - [ 0.0003292800000000, -0.0000025200000000, -0.0002864600000000 ] - [ -0.0017534000000000, -0.0007893300000000, 0.0001031800000000 ] - [ -0.0001519800000000, -0.0003087800000000, -0.0004399300000000 ] - [ 0.0003092900000000, -0.0000630000000000, -0.0001595000000000 ] - [ -0.0020883400000000, -0.0010372100000000, 0.0015187500000000 ] - [ 0.0004205700000000, 0.0000187800000000, -0.0002891900000000 ] - [ -0.0001291100000000, 0.0001405700000000, -0.0005186600000000 ] - [ 0.0018458200000000, 0.0000469100000000, 0.0003633300000000 ] - [ -0.0011342300000000, 0.0002273000000000, -0.0032426200000000 ] - [ -0.0013489500000000, -0.0003438600000000, -0.0006506900000000 ] - [ 0.0016261900000000, -0.0001667600000000, -0.0013884500000000 ] - [ 0.0000766300000000, 0.0000905000000000, -0.0001313400000000 ] - [ 0.0000105500000000, 0.0001544000000000, -0.0000943900000000 ] - [ 0.0000251000000000, 0.0000253600000000, -0.0002802200000000 ] - [ 0.0000308100000000, -0.0001037800000000, -0.0000558900000000 ] - [ -0.0002372800000000, 0.0015710500000000, -0.0001121600000000 ] - [ -0.0007636000000000, 0.0005008900000000, -0.0015109300000000 ] - [ 0.0000468300000000, -0.0000153100000000, 0.0000380800000000 ] - [ -0.0001877000000000, -0.0001412300000000, -0.0001036000000000 ] - [ 0.0011720000000000, 0.0004348900000000, -0.0001008100000000 ] - [ 0.0001556500000000, 0.0002605600000000, -0.0000688400000000 ] - [ -0.0026027800000000, 0.0022807000000000, 0.0002716900000000 ] - [ 0.0492874400000000, 0.0389424600000000, 0.0005128600000000 ] - [ -0.0002781100000000, 0.0000135900000000, -0.0000641700000000 ] - [ 0.0001254800000000, -0.0002550400000000, -0.0000573000000000 ] - [ 0.0051109300000000, 0.0002282700000000, 0.0012408300000000 ] - [ -0.1582057700000000, -0.1108870400000000, 0.0042519900000000 ] - [ -0.0006386800000000, -0.0031064300000000, 0.0008770400000000 ] - [ 0.0050536200000000, -0.0001609500000000, 0.0004195200000000 ] - [ -0.0000235500000000, -0.0000184800000000, -0.0000970600000000 ] - [ 0.0000552700000000, 0.0000253400000000, -0.0001023800000000 ] - [ -0.0000046200000000, 0.0000273300000000, -0.0000925100000000 ] - [ -0.0000467200000000, -0.0000430000000000, -0.0001069700000000 ] - [ 0.0049525800000000, -0.0004939900000000, 0.0013738200000000 ] - [ -0.0158786700000000, -0.0014546100000000, -0.0004834700000000 ] - [ 0.0000580400000000, -0.0000110600000000, -0.0001023600000000 ] - [ -0.0000440400000000, 0.0000078600000000, -0.0000882300000000 ] - [ 0.0092954700000000, 0.0048159700000000, 0.0000379700000000 ] - [ -0.0014438200000000, 0.0000516900000000, 0.0023118700000000 ] - [ -0.0007252600000000, -0.0005054800000000, 0.0000746400000000 ] - [ 0.0011607300000000, -0.0001341800000000, 0.0005170000000000 ] - [ 0.0000240200000000, -0.0000575600000000, -0.0000333600000000 ] - [ 0.0001491900000000, 0.0001924500000000, -0.0000716900000000 ] - [ -0.0000475400000000, 0.0002238200000000, 0.0002902800000000 ] - [ 0.0000033800000000, -0.0003204100000000, -0.0002024600000000 ] - [ 0.0003665900000000, 0.0013107300000000, -0.0000332900000000 ] - [ -0.0010709900000000, 0.0002554900000000, 0.0012391000000000 ] - [ 0.0002456700000000, 0.0000769900000000, -0.0002986100000000 ] - [ -0.0004552500000000, 0.0000178700000000, -0.0000354400000000 ] - [ 0.0009240400000000, 0.0005324300000000, -0.0000683500000000 ] - [ -0.0001075200000000, -0.0003600400000000, 0.0000605100000000 ] - [ 0.0008868700000000, -0.0011133500000000, -0.0012741300000000 ] - [ -0.0023535600000000, -0.0011641200000000, -0.0026858900000000 ] - [ 0.0004282000000000, -0.0000052700000000, 0.0000060200000000 ] - [ -0.0001095000000000, 0.0001407800000000, 0.0001600200000000 ] - [ 0.0018687000000000, 0.0007137100000000, -0.0012159300000000 ] - [ 0.0003100600000000, 0.0014112900000000, 0.0005481100000000 ] - [ 0.0000091800000000, -0.0000272000000000, 0.0003104000000000 ] - [ 0.0001916100000000, 0.0000078400000000, 0.0001075400000000 ] - [ -0.0043977700000000, -0.0005172800000000, 0.0029590200000000 ] - [ 0.0037211000000000, -0.0001276200000000, 0.0011458700000000 ] - [ -0.0001562800000000, 0.0000163500000000, 0.0002640600000000 ] - [ 0.0007729500000000, 0.0008333700000000, -0.0009560100000000 ] - [ 0.0000594300000000, -0.0000496300000000, 0.0000148600000000 ] - [ 0.0001997400000000, 0.0000123700000000, 0.0001111900000000 ] - [ -0.0057056100000000, -0.0004256000000000, -0.0044941900000000 ] - [ 0.0036209100000000, -0.0002058800000000, -0.0009062900000000 ] - [ -0.0002150200000000, -0.0000001600000000, 0.0000173400000000 ] - [ -0.0000198100000000, -0.0000696000000000, -0.0000086600000000 ] - [ 0.0075168100000000, 0.0021386600000000, -0.0017890200000000 ] - [ -0.0008350700000000, -0.0068984400000000, 0.0004378500000000 ] - [ 0.0000454500000000, 0.0000371800000000, -0.0000140100000000 ] - [ 0.0045738200000000, 0.0006345900000000, -0.0014938700000000 ] - [ -0.0000351400000000, 0.0000414900000000, 0.0002098300000000 ] - [ -0.0005343500000000, -0.0011147300000000, 0.0007221800000000 ] - [ 0.0001202500000000, 0.0009969400000000, -0.0002631800000000 ] - [ -0.0005513700000000, -0.0010166100000000, 0.0003622500000000 ] - [ 0.0003356500000000, 0.0008259200000000, 0.0017869200000000 ] - [ -0.0004764200000000, 0.0002225800000000, 0.0010162200000000 ] - [ -0.0006673000000000, 0.0005638100000000, -0.0010310200000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001066300000000, -0.0002370000000000, 0.0000974200000000 ] - [ -0.0007555500000000, -0.0002466500000000, 0.0003371900000000 ] - [ -0.0038150300000000, 0.0008136600000000, -0.0008462100000000 ] - [ 0.0002365000000000, 0.0001300500000000, 0.0002431400000000 ] - [ -0.0002689200000000, 0.0001059800000000, -0.0001209500000000 ] - [ 0.0021406100000000, 0.0003476000000000, 0.0002794100000000 ] - [ -0.0001501000000000, -0.0002334900000000, 0.0000118100000000 ] - [ -0.0009613300000000, -0.0000545800000000, 0.0001863900000000 ] - [ -0.0985665900000000, -0.0771127700000000, -0.0004658000000000 ] - [ 0.0002927300000000, 0.0000119900000000, 0.0000168500000000 ] - [ -0.0001619700000000, 0.0002158100000000, 0.0000254500000000 ] - [ 0.0065933300000000, 0.0002916800000000, 0.0000800600000000 ] - [ 0.0000172100000000, -0.0002390400000000, -0.0000783100000000 ] - [ 0.0001502800000000, -0.0007275500000000, 0.0000754500000000 ] - [ -0.0038546100000000, 0.0005382300000000, 0.0005871700000000 ] - [ 0.0002361500000000, 0.0001816600000000, -0.0001834800000000 ] - [ -0.0002692000000000, -0.0000851800000000, 0.0002599800000000 ] - [ 0.0016877100000000, 0.0006770100000000, -0.0001202300000000 ] - [ 0.0001464200000000, 0.0002992500000000, 0.0001791500000000 ] - [ -0.0003237500000000, 0.0000689600000000, -0.0000959700000000 ] - [ 0.0020689000000000, 0.0010396800000000, -0.0017969900000000 ] - [ -0.0004259600000000, -0.0000208300000000, 0.0000275200000000 ] - [ 0.0001309700000000, -0.0001447500000000, 0.0002668200000000 ] - [ -0.0018588500000000, -0.0000610800000000, -0.0006136100000000 ] - [ 0.0013286100000000, -0.0003292800000000, 0.0030041600000000 ] - [ 0.0013385200000000, 0.0005659300000000, 0.0004360400000000 ] - [ -0.0018291800000000, 0.0000621400000000, 0.0011694600000000 ] - [ 0.0001358300000000, 0.0000157100000000, -0.0000874700000000 ] - [ -0.0001873400000000, -0.0000658400000000, -0.0001227300000000 ] - [ -0.0000262400000000, -0.0002556000000000, 0.0000661500000000 ] - [ -0.0000348900000000, 0.0003280700000000, -0.0001607000000000 ] - [ 0.0000496300000000, -0.0014578900000000, -0.0001110300000000 ] - [ 0.0009615800000000, -0.0003820300000000, 0.0012848400000000 ] - [ -0.0002303900000000, -0.0000903100000000, -0.0002610700000000 ] - [ 0.0003727200000000, 0.0000289800000000, -0.0001127200000000 ] - [ -0.0011699200000000, -0.0006590300000000, -0.0001240800000000 ] - [ 0.0001208600000000, 0.0002169600000000, 0.0000977500000000 ] - [ 0.0023362800000000, -0.0018532400000000, -0.0002532900000000 ] - [ -0.0494863000000000, -0.0396920700000000, -0.0004988700000000 ] - [ -0.0002427200000000, -0.0000119200000000, 0.0000937200000000 ] - [ 0.0001473800000000, -0.0002187300000000, 0.0000863400000000 ] - [ -0.0053785100000000, -0.0006722400000000, -0.0012245500000000 ] - [ 0.1597096400000000, 0.1149382300000000, -0.0042663700000000 ] - [ 0.0005994600000000, 0.0030315100000000, -0.0009167300000000 ] - [ -0.0049909400000000, 0.0002119100000000, -0.0004579600000000 ] - [ -0.0000204700000000, -0.0000165800000000, 0.0000582100000000 ] - [ -0.0000057600000000, -0.0000574800000000, 0.0000631400000000 ] - [ 0.0000196500000000, 0.0000317700000000, 0.0000509100000000 ] - [ 0.0000445600000000, -0.0000153200000000, 0.0000663300000000 ] - [ -0.0048694200000000, 0.0004238400000000, -0.0013981900000000 ] - [ 0.0158414100000000, 0.0019268100000000, 0.0004533700000000 ] - [ -0.0000145700000000, 0.0000562700000000, 0.0000635400000000 ] - [ -0.0000082900000000, 0.0000240100000000, 0.0000478100000000 ] - [ -0.0092214200000000, -0.0046988700000000, -0.0000851100000000 ] - [ 0.0013187100000000, -0.0001531400000000, -0.0020866400000000 ] - [ 0.0008756600000000, 0.0004396800000000, 0.0001386300000000 ] - [ -0.0011717100000000, 0.0003144800000000, -0.0003191400000000 ] - [ -0.0000075300000000, -0.0001122700000000, 0.0002222000000000 ] - [ -0.0000007600000000, -0.0001057900000000, 0.0002654800000000 ] - [ -0.0001222300000000, -0.0001627800000000, -0.0000876700000000 ] - [ -0.0001690100000000, 0.0002573100000000, 0.0004018400000000 ] - [ -0.0003892700000000, -0.0014730300000000, 0.0002420500000000 ] - [ 0.0009525600000000, -0.0001327400000000, -0.0010238400000000 ] - [ -0.0001067200000000, -0.0001835000000000, 0.0005002800000000 ] - [ 0.0004695900000000, 0.0001563800000000, 0.0002285700000000 ] - [ -0.0007716300000000, -0.0004529900000000, 0.0002760000000000 ] - [ -0.0000299700000000, 0.0001322700000000, 0.0000037900000000 ] - [ -0.0007669400000000, 0.0008825900000000, 0.0013156400000000 ] - [ 0.0020574500000000, 0.0011682600000000, 0.0027674800000000 ] - [ -0.0001711000000000, 0.0000024700000000, 0.0000582000000000 ] - [ -0.0000326200000000, 0.0000963800000000, -0.0000969500000000 ] - [ -0.0017376700000000, -0.0004802200000000, 0.0012701300000000 ] - [ -0.0003188200000000, -0.0015067000000000, -0.0003952300000000 ] - [ 0.0000321900000000, -0.0000348400000000, -0.0001516300000000 ] - [ -0.0002593700000000, -0.0000010000000000, 0.0000469700000000 ] - [ 0.0044690000000000, 0.0005131500000000, -0.0028487700000000 ] - [ -0.0037087600000000, 0.0002626000000000, -0.0009414500000000 ] - [ 0.0001970700000000, 0.0000516400000000, -0.0001099200000000 ] - [ -0.0007413500000000, -0.0008357400000000, 0.0006968000000000 ] - [ -0.0000674800000000, 0.0000583800000000, -0.0002690800000000 ] - [ -0.0001796400000000, -0.0000118000000000, -0.0003554400000000 ] - [ 0.0056632900000000, 0.0004115600000000, 0.0042765500000000 ] - [ -0.0035635700000000, 0.0002438200000000, 0.0006126000000000 ] - [ 0.0002084200000000, -0.0000131400000000, -0.0002686700000000 ] - [ 0.0000237400000000, 0.0000642100000000, -0.0002211700000000 ] - [ -0.0080042400000000, -0.0018029300000000, 0.0016809800000000 ] - [ 0.0007913300000000, 0.0068811700000000, -0.0006710700000000 ] - [ -0.0000432300000000, -0.0000291600000000, -0.0002117500000000 ] - [ -0.0040187000000000, -0.0008790300000000, 0.0015738800000000 ] - [ 0.0000305300000000, -0.0000365000000000, 0.0000157300000000 ] - [ 0.0005305300000000, 0.0011167100000000, -0.0000222000000000 ] - [ -0.0001215600000000, -0.0009857100000000, 0.0009400800000000 ] - [ 0.0005475700000000, 0.0010129200000000, 0.0003102800000000 ] - [ -0.0003204700000000, -0.0008232600000000, -0.0011096100000000 ] - [ 0.0004949400000000, -0.0002300200000000, -0.0019916900000000 ] - [ 0.0006897300000000, -0.0005640600000000, 0.0000246200000000 ]- atom: 43 displacement: [ -0.0049999999947322, 0.0086602540408857, 0.0000000000000000 ] forces: - [ -0.0000580700000000, -0.0003335200000000, -0.0000458500000000 ] - [ -0.0000871000000000, -0.0017726500000000, -0.0000232500000000 ] - [ -0.0022337500000000, 0.0032430800000000, 0.0010068700000000 ] - [ 0.0002194500000000, 0.0001125800000000, 0.0000667000000000 ] - [ -0.0001534500000000, 0.0001869000000000, 0.0003375100000000 ] - [ 0.0006120100000000, -0.0000206800000000, 0.0002134000000000 ] - [ -0.0001348400000000, -0.0002637000000000, 0.0000139200000000 ] - [ 0.0033171600000000, -0.0057440800000000, 0.0000207000000000 ] - [ 0.0144129500000000, 0.1209888300000000, 0.0004976800000000 ] - [ 0.0002561200000000, 0.0000173400000000, 0.0000091000000000 ] - [ -0.0001399500000000, 0.0002601800000000, 0.0000111900000000 ] - [ -0.0004415000000000, 0.0011845800000000, 0.0001388700000000 ] - [ 0.0000903500000000, -0.0002413500000000, 0.0000831800000000 ] - [ 0.0009934000000000, -0.0020242900000000, 0.0000243900000000 ] - [ -0.0027550000000000, 0.0028411500000000, -0.0009105100000000 ] - [ 0.0001282200000000, 0.0002630600000000, -0.0000559500000000 ] - [ -0.0001922900000000, 0.0002261200000000, -0.0003394900000000 ] - [ -0.0000568400000000, 0.0009632000000000, 0.0000733700000000 ] - [ 0.0000693700000000, 0.0002654700000000, 0.0003126000000000 ] - [ -0.0007043900000000, 0.0008278600000000, -0.0004501900000000 ] - [ 0.0007131600000000, -0.0011643200000000, -0.0021907700000000 ] - [ -0.0003616900000000, -0.0000571300000000, 0.0001959000000000 ] - [ 0.0001774900000000, -0.0004474700000000, 0.0000305600000000 ] - [ 0.0002295000000000, -0.0009385300000000, -0.0000501100000000 ] - [ 0.0000831700000000, -0.0026118200000000, 0.0024094700000000 ] - [ -0.0003617200000000, 0.0020047900000000, 0.0010511800000000 ] - [ -0.0011846600000000, 0.0002488300000000, 0.0010138000000000 ] - [ 0.0002079100000000, 0.0001870600000000, 0.0000276800000000 ] - [ -0.0000790400000000, 0.0000975000000000, 0.0000020400000000 ] - [ 0.0001020100000000, -0.0000590000000000, -0.0001574200000000 ] - [ -0.0001290800000000, 0.0003509800000000, -0.0000840600000000 ] - [ 0.0002368600000000, 0.0009619500000000, -0.0002569100000000 ] - [ 0.0007881400000000, -0.0007787800000000, -0.0015266000000000 ] - [ -0.0002757200000000, -0.0001961600000000, -0.0001565000000000 ] - [ 0.0001594400000000, -0.0000729900000000, -0.0002444400000000 ] - [ 0.0008898400000000, 0.0011090700000000, -0.0002591500000000 ] - [ 0.0001526800000000, 0.0002826000000000, 0.0001132600000000 ] - [ -0.0006573900000000, 0.0103623100000000, 0.0005098000000000 ] - [ 0.0070461300000000, -0.0144390100000000, 0.0000643600000000 ] - [ -0.0002600100000000, -0.0000144600000000, 0.0000996600000000 ] - [ 0.0001420300000000, -0.0002279800000000, 0.0001092800000000 ] - [ -0.0033474600000000, 0.0039648500000000, -0.0015327500000000 ] - [ -0.0169174700000000, -0.1920877600000000, -0.0079574100000000 ] - [ -0.0026904400000000, 0.0042510100000000, -0.0004586200000000 ] - [ -0.0023400100000000, -0.0020795000000000, -0.0009134800000000 ] - [ -0.0000118900000000, -0.0000192200000000, 0.0000684300000000 ] - [ 0.0000433800000000, -0.0000066900000000, 0.0000756500000000 ] - [ 0.0000101500000000, 0.0000192300000000, 0.0000773600000000 ] - [ -0.0000290600000000, -0.0000141100000000, 0.0000752400000000 ] - [ -0.0019517700000000, 0.0045444200000000, -0.0011291200000000 ] - [ 0.0092475700000000, 0.0619170500000000, -0.0002458200000000 ] - [ 0.0000274900000000, -0.0000132400000000, 0.0000773800000000 ] - [ -0.0000293600000000, -0.0000173800000000, 0.0000773900000000 ] - [ 0.0029371900000000, -0.0011165800000000, -0.0001334600000000 ] - [ 0.0001415400000000, -0.0022392500000000, -0.0017686900000000 ] - [ -0.0008597000000000, 0.0014808100000000, -0.0004369500000000 ] - [ -0.0002264600000000, 0.0002856600000000, 0.0001294900000000 ] - [ -0.0000070700000000, 0.0000644700000000, 0.0000131700000000 ] - [ 0.0001428000000000, -0.0000076000000000, 0.0000616200000000 ] - [ 0.0000757200000000, 0.0002357500000000, 0.0003688700000000 ] - [ -0.0002562300000000, 0.0002839200000000, 0.0002620900000000 ] - [ -0.0004344300000000, 0.0012447900000000, -0.0001882400000000 ] - [ 0.0006858600000000, -0.0004947200000000, 0.0013225700000000 ] - [ -0.0001028600000000, -0.0002859000000000, 0.0004024500000000 ] - [ 0.0001148500000000, 0.0000465300000000, 0.0004874900000000 ] - [ 0.0015418600000000, 0.0004654800000000, -0.0001338200000000 ] - [ -0.0000985000000000, 0.0000448500000000, -0.0000722600000000 ] - [ -0.0009921000000000, 0.0015155100000000, 0.0015266500000000 ] - [ 0.0008338700000000, -0.0009149600000000, 0.0033118900000000 ] - [ -0.0000777600000000, -0.0000965400000000, 0.0000187000000000 ] - [ 0.0000310800000000, -0.0002227200000000, 0.0000707700000000 ] - [ 0.0000740800000000, -0.0014272800000000, 0.0006960700000000 ] - [ 0.0025026800000000, -0.0049462500000000, 0.0040253300000000 ] - [ 0.0001279700000000, -0.0002022900000000, -0.0000576600000000 ] - [ -0.0001373500000000, 0.0001878400000000, -0.0001623600000000 ] - [ 0.0003848000000000, 0.0011925800000000, 0.0007995700000000 ] - [ -0.0015779100000000, 0.0037346400000000, 0.0021123600000000 ] - [ -0.0000220300000000, 0.0000752400000000, -0.0000541000000000 ] - [ 0.0017527700000000, -0.0044107000000000, -0.0033123500000000 ] - [ 0.0000683500000000, -0.0001608200000000, -0.0003356500000000 ] - [ -0.0000865500000000, 0.0001905600000000, -0.0001997800000000 ] - [ 0.0010015900000000, 0.0008940300000000, -0.0005783600000000 ] - [ -0.0024226300000000, 0.0024023900000000, 0.0002713900000000 ] - [ -0.0000280900000000, -0.0000313000000000, -0.0003843000000000 ] - [ -0.0000432200000000, -0.0000512100000000, -0.0002559300000000 ] - [ -0.0019387300000000, 0.0043500500000000, 0.0016767900000000 ] - [ -0.0055066700000000, -0.0041562600000000, 0.0007445900000000 ] - [ 0.0000480900000000, -0.0000097700000000, -0.0002444500000000 ] - [ -0.0017913400000000, 0.0073027600000000, 0.0016380800000000 ] - [ 0.0000050300000000, 0.0000592700000000, 0.0000060900000000 ] - [ -0.0005772900000000, -0.0010195300000000, 0.0005290400000000 ] - [ 0.0007964600000000, -0.0003292300000000, 0.0009197100000000 ] - [ -0.0007116000000000, -0.0009653400000000, 0.0001479200000000 ] - [ 0.0004889900000000, -0.0003154500000000, -0.0010627200000000 ] - [ 0.0006142700000000, 0.0006194600000000, -0.0020479000000000 ] - [ 0.0007566300000000, 0.0006909000000000, -0.0000132400000000 ]- atom: 43 displacement: [ 0.0049999999947322, -0.0086602540408857, 0.0000000000000000 ] forces: - [ 0.0001092600000000, 0.0004012600000000, 0.0003297700000000 ] - [ 0.0000177000000000, 0.0018347400000000, 0.0003017400000000 ] - [ 0.0023046300000000, -0.0032518600000000, -0.0007004200000000 ] - [ -0.0003070700000000, -0.0001141400000000, 0.0002118700000000 ] - [ 0.0002084400000000, -0.0002523600000000, -0.0000543900000000 ] - [ -0.0006482300000000, -0.0000703400000000, 0.0000726300000000 ] - [ -0.0001400200000000, -0.0001923900000000, 0.0000663500000000 ] - [ -0.0030387700000000, 0.0052626200000000, 0.0000581500000000 ] - [ -0.0178801300000000, -0.1238624100000000, -0.0004465600000000 ] - [ 0.0002587500000000, -0.0000188500000000, 0.0000714000000000 ] - [ -0.0001341000000000, 0.0001976700000000, 0.0000677200000000 ] - [ 0.0007568100000000, -0.0007078700000000, -0.0000589400000000 ] - [ -0.0000589900000000, 0.0003286500000000, -0.0001112900000000 ] - [ -0.0010708900000000, 0.0020993900000000, -0.0000441600000000 ] - [ 0.0028304000000000, -0.0028395700000000, 0.0008576000000000 ] - [ -0.0002092200000000, -0.0002686300000000, 0.0000283700000000 ] - [ 0.0002399500000000, -0.0003063100000000, 0.0003104100000000 ] - [ 0.0000129400000000, -0.0010480600000000, -0.0000973400000000 ] - [ -0.0000500000000000, -0.0002548500000000, -0.0005717500000000 ] - [ 0.0007012300000000, -0.0008142600000000, 0.0001867500000000 ] - [ -0.0007141200000000, 0.0011714200000000, 0.0018995600000000 ] - [ 0.0003589300000000, 0.0000472500000000, -0.0004589600000000 ] - [ -0.0001670300000000, 0.0004449100000000, -0.0002920100000000 ] - [ -0.0002644000000000, 0.0008881200000000, -0.0002067800000000 ] - [ 0.0000953000000000, 0.0025071200000000, -0.0026508700000000 ] - [ 0.0003688000000000, -0.0017831000000000, -0.0012604200000000 ] - [ 0.0009957300000000, -0.0003696300000000, -0.0012193600000000 ] - [ -0.0000128200000000, -0.0000838900000000, -0.0002540500000000 ] - [ -0.0000908500000000, -0.0000169000000000, -0.0002227700000000 ] - [ -0.0000955900000000, -0.0001569700000000, -0.0000654100000000 ] - [ 0.0001424600000000, -0.0001426500000000, -0.0001402700000000 ] - [ -0.0004066000000000, -0.0008582200000000, 0.0000248300000000 ] - [ -0.0006185600000000, 0.0008943100000000, 0.0012866200000000 ] - [ 0.0000987700000000, 0.0000794500000000, -0.0000727300000000 ] - [ 0.0000366600000000, -0.0000311800000000, 0.0000146200000000 ] - [ -0.0009170600000000, -0.0013068900000000, 0.0000288700000000 ] - [ 0.0001289500000000, 0.0001902300000000, -0.0000799600000000 ] - [ 0.0003918700000000, -0.0097700300000000, -0.0004857500000000 ] - [ -0.0060561400000000, 0.0146958500000000, -0.0000407500000000 ] - [ -0.0002683300000000, 0.0000088700000000, -0.0000694300000000 ] - [ 0.0001314000000000, -0.0002378600000000, -0.0000825500000000 ] - [ 0.0029849300000000, -0.0044737500000000, 0.0015376100000000 ] - [ 0.0196793400000000, 0.1954715900000000, 0.0079625200000000 ] - [ 0.0026679400000000, -0.0042692900000000, 0.0004163400000000 ] - [ 0.0023598500000000, 0.0020825700000000, 0.0008692400000000 ] - [ -0.0000250300000000, -0.0000151700000000, -0.0001036000000000 ] - [ 0.0000112800000000, -0.0000314500000000, -0.0001146400000000 ] - [ 0.0000115100000000, 0.0000369700000000, -0.0001149700000000 ] - [ 0.0000349400000000, -0.0000419600000000, -0.0001133000000000 ] - [ 0.0020318200000000, -0.0045184800000000, 0.0010962900000000 ] - [ -0.0095555000000000, -0.0629889800000000, 0.0002115300000000 ] - [ 0.0000244200000000, 0.0000385700000000, -0.0001139400000000 ] - [ -0.0000136700000000, 0.0000501700000000, -0.0001106700000000 ] - [ -0.0029946100000000, 0.0011419300000000, 0.0001025900000000 ] - [ -0.0002991200000000, 0.0021776400000000, 0.0019616100000000 ] - [ 0.0009947700000000, -0.0015705100000000, 0.0006236600000000 ] - [ 0.0002603400000000, -0.0001255300000000, 0.0000561800000000 ] - [ -0.0000355900000000, -0.0002322500000000, 0.0001661000000000 ] - [ 0.0000235500000000, 0.0000642000000000, 0.0001166300000000 ] - [ -0.0002214900000000, -0.0001289100000000, -0.0001740000000000 ] - [ 0.0001052200000000, -0.0003823400000000, -0.0000718800000000 ] - [ 0.0004456000000000, -0.0014055500000000, 0.0003880300000000 ] - [ -0.0008455400000000, 0.0005825300000000, -0.0011246300000000 ] - [ 0.0002670000000000, 0.0001989000000000, -0.0002092100000000 ] - [ -0.0001511000000000, 0.0001286900000000, -0.0003044900000000 ] - [ -0.0013968800000000, -0.0003627100000000, 0.0003220300000000 ] - [ -0.0000170300000000, -0.0002170200000000, 0.0001429700000000 ] - [ 0.0010922000000000, -0.0016971900000000, -0.0014599800000000 ] - [ -0.0010578800000000, 0.0009350900000000, -0.0032117100000000 ] - [ 0.0003109800000000, 0.0000830800000000, 0.0000551600000000 ] - [ -0.0001423900000000, 0.0004134600000000, -0.0000009800000000 ] - [ 0.0000278300000000, 0.0015887400000000, -0.0006232400000000 ] - [ -0.0025302300000000, 0.0048595000000000, -0.0038772600000000 ] - [ -0.0000915100000000, 0.0001420900000000, 0.0002411300000000 ] - [ 0.0000632700000000, -0.0001826400000000, 0.0003472200000000 ] - [ -0.0003421100000000, -0.0011884200000000, -0.0006102200000000 ] - [ 0.0015857300000000, -0.0036043800000000, -0.0018805100000000 ] - [ 0.0000549000000000, -0.0000046300000000, 0.0002436000000000 ] - [ -0.0017348000000000, 0.0044215100000000, 0.0030763900000000 ] - [ -0.0000748800000000, 0.0001677300000000, 0.0000734200000000 ] - [ 0.0000933000000000, -0.0001953100000000, -0.0000590500000000 ] - [ -0.0010578300000000, -0.0008863600000000, 0.0002956200000000 ] - [ 0.0024592100000000, -0.0023448500000000, -0.0006009300000000 ] - [ 0.0000205900000000, 0.0000274600000000, 0.0001222000000000 ] - [ 0.0000460900000000, 0.0000542000000000, 0.0000146200000000 ] - [ 0.0014292700000000, -0.0039789600000000, -0.0017892400000000 ] - [ 0.0055202400000000, 0.0041154300000000, -0.0009828500000000 ] - [ -0.0000449500000000, 0.0000174300000000, 0.0000082400000000 ] - [ 0.0023001400000000, -0.0075541000000000, -0.0015405600000000 ] - [ -0.0000058500000000, -0.0000571200000000, 0.0002407600000000 ] - [ 0.0005845300000000, 0.0010304600000000, 0.0002064600000000 ] - [ -0.0007917400000000, 0.0003485000000000, -0.0001865700000000 ] - [ 0.0006896300000000, 0.0009616000000000, 0.0005396500000000 ] - [ -0.0004650600000000, 0.0003256800000000, 0.0017582300000000 ] - [ -0.0005991100000000, -0.0006262400000000, 0.0010614700000000 ] - [ -0.0007266000000000, -0.0006742700000000, -0.0010094400000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001516000000000, -0.0002783200000000, -0.0001304600000000 ] - [ 0.0005237500000000, -0.0008128800000000, 0.0003972000000000 ] - [ 0.0022422900000000, 0.0046764500000000, -0.0016752900000000 ] - [ -0.0000048300000000, -0.0001283400000000, -0.0001207400000000 ] - [ -0.0000213100000000, 0.0003478200000000, -0.0005054500000000 ] - [ -0.0013162500000000, 0.0000332000000000, 0.0004610400000000 ] - [ -0.0001128300000000, -0.0002273400000000, -0.0002057500000000 ] - [ -0.0004127600000000, -0.0006445100000000, 0.0000592100000000 ] - [ 0.0002999500000000, 0.0002815900000000, 0.0532346400000000 ] - [ 0.0002529300000000, -0.0000090300000000, -0.0002058600000000 ] - [ -0.0001136300000000, 0.0002169400000000, -0.0002864700000000 ] - [ 0.0002052900000000, 0.0009542900000000, 0.0000541400000000 ] - [ -0.0000026300000000, 0.0000868100000000, -0.0002442000000000 ] - [ -0.0008056100000000, 0.0008329200000000, 0.0003487500000000 ] - [ -0.0027623100000000, -0.0040078700000000, -0.0019567600000000 ] - [ 0.0001954600000000, 0.0002016200000000, -0.0002600500000000 ] - [ -0.0002048100000000, 0.0000690300000000, -0.0007315200000000 ] - [ 0.0008792900000000, -0.0002157800000000, 0.0003231200000000 ] - [ 0.0000265700000000, 0.0005483100000000, 0.0007613600000000 ] - [ -0.0001317200000000, 0.0003560300000000, -0.0003123200000000 ] - [ 0.0004223000000000, -0.0024773400000000, 0.0034804000000000 ] - [ -0.0005336500000000, 0.0000359300000000, 0.0005846800000000 ] - [ -0.0000709000000000, -0.0003169300000000, 0.0009361500000000 ] - [ 0.0016768000000000, -0.0004361000000000, 0.0002470600000000 ] - [ -0.0035671800000000, -0.0006940900000000, 0.0046956800000000 ] - [ -0.0010466900000000, 0.0013088300000000, -0.0001452900000000 ] - [ 0.0004562700000000, -0.0000138900000000, -0.0007396300000000 ] - [ 0.0000463400000000, 0.0001117200000000, 0.0006496300000000 ] - [ -0.0000182000000000, -0.0000200100000000, 0.0006599000000000 ] - [ -0.0000522100000000, -0.0002154800000000, 0.0007845500000000 ] - [ 0.0002005600000000, -0.0000592200000000, 0.0007104300000000 ] - [ -0.0003763200000000, 0.0021209600000000, -0.0002579100000000 ] - [ -0.0009684900000000, -0.0019806400000000, -0.0010697900000000 ] - [ 0.0002147200000000, 0.0000410600000000, 0.0008177500000000 ] - [ 0.0000518200000000, -0.0002502300000000, 0.0009291600000000 ] - [ 0.0020136100000000, 0.0009021700000000, -0.0000629500000000 ] - [ 0.0001722000000000, 0.0002894300000000, 0.0008523000000000 ] - [ 0.0000175900000000, 0.0003626000000000, -0.0042762500000000 ] - [ 0.0012418600000000, 0.0006574800000000, -0.0181136900000000 ] - [ -0.0003479700000000, -0.0000008500000000, 0.0009264000000000 ] - [ 0.0001619900000000, -0.0002849700000000, 0.0009256900000000 ] - [ -0.0012833800000000, 0.0001535900000000, -0.0011739000000000 ] - [ 0.0035583000000000, -0.0078636400000000, -0.0496115100000000 ] - [ 0.0004513200000000, 0.0007465900000000, -0.0012782100000000 ] - [ -0.0004172100000000, -0.0007571400000000, -0.0012824800000000 ] - [ -0.0001081200000000, -0.0000600000000000, 0.0008863600000000 ] - [ 0.0001187300000000, -0.0000681900000000, 0.0008139100000000 ] - [ -0.0000069200000000, 0.0001276300000000, 0.0008846900000000 ] - [ -0.0000020600000000, -0.0001357000000000, 0.0008259000000000 ] - [ -0.0010825100000000, 0.0009468800000000, -0.0014022800000000 ] - [ -0.0004833600000000, 0.0007129100000000, -0.0182540700000000 ] - [ 0.0001198700000000, 0.0000657700000000, 0.0008269500000000 ] - [ -0.0001101800000000, 0.0000580800000000, 0.0009431600000000 ] - [ 0.0000543200000000, -0.0000743200000000, -0.0044220000000000 ] - [ 0.0021518500000000, 0.0006510300000000, 0.0040137000000000 ] - [ 0.0010693500000000, -0.0010166900000000, 0.0004217900000000 ] - [ -0.0003222900000000, 0.0000305600000000, -0.0001357400000000 ] - [ 0.0001675300000000, -0.0001155600000000, 0.0007498800000000 ] - [ -0.0000684800000000, 0.0001374600000000, 0.0007281500000000 ] - [ -0.0000197600000000, 0.0001259300000000, 0.0010766500000000 ] - [ -0.0003625400000000, 0.0003795700000000, 0.0008405600000000 ] - [ 0.0002817200000000, -0.0020323600000000, 0.0006508000000000 ] - [ 0.0012130000000000, 0.0020997800000000, -0.0001958200000000 ] - [ -0.0003858900000000, -0.0002859300000000, 0.0010129600000000 ] - [ 0.0001282800000000, 0.0002811900000000, 0.0012012300000000 ] - [ -0.0017093800000000, -0.0005174700000000, 0.0004490300000000 ] - [ 0.0000311700000000, -0.0003799900000000, 0.0010340900000000 ] - [ 0.0002396000000000, -0.0004603100000000, -0.0005465000000000 ] - [ -0.0014755100000000, 0.0032899600000000, 0.0051415200000000 ] - [ 0.0003244400000000, -0.0000967500000000, 0.0009376500000000 ] - [ 0.0001261100000000, 0.0001251100000000, 0.0011637800000000 ] - [ -0.0012580700000000, 0.0003163100000000, 0.0000528100000000 ] - [ -0.0001395800000000, 0.0008212000000000, 0.0017880900000000 ] - [ 0.0000039700000000, 0.0000540500000000, -0.0013701900000000 ] - [ -0.0001177900000000, -0.0001741100000000, -0.0018268100000000 ] - [ 0.0006694900000000, 0.0006370700000000, 0.0022085600000000 ] - [ 0.0009816000000000, 0.0012657600000000, 0.0112879900000000 ] - [ 0.0001337200000000, 0.0000587600000000, -0.0013443400000000 ] - [ -0.0002006700000000, -0.0010308000000000, 0.0018254000000000 ] - [ 0.0000524900000000, -0.0001328900000000, -0.0016306800000000 ] - [ 0.0001442900000000, 0.0002000500000000, -0.0020833200000000 ] - [ -0.0008802200000000, -0.0003447000000000, 0.0013054700000000 ] - [ 0.0007874100000000, 0.0008656900000000, 0.0070690300000000 ] - [ -0.0001310100000000, -0.0000430000000000, -0.0016563300000000 ] - [ 0.0000023000000000, 0.0000039200000000, -0.0013477400000000 ] - [ -0.0010232100000000, 0.0002808100000000, 0.0054406800000000 ] - [ 0.0002853800000000, -0.0005790500000000, 0.0020606400000000 ] - [ -0.0000158900000000, 0.0000110800000000, -0.0013860100000000 ] - [ -0.0002087100000000, 0.0006152100000000, 0.0059352500000000 ] - [ -0.0000235000000000, 0.0000361800000000, -0.0012168200000000 ] - [ -0.0001706200000000, -0.0005184700000000, -0.0012566600000000 ] - [ -0.0015786500000000, 0.0013874300000000, -0.0021065000000000 ] - [ 0.0002460600000000, 0.0002199600000000, -0.0015759300000000 ] - [ 0.0016501500000000, -0.0016795300000000, -0.0020416000000000 ] - [ 0.0022601400000000, -0.0005013200000000, -0.0029400800000000 ] - [ -0.0019467600000000, 0.0008010100000000, -0.0030300500000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002094000000000, 0.0003164300000000, 0.0004027900000000 ] - [ -0.0005600600000000, 0.0008580100000000, -0.0001253400000000 ] - [ -0.0021802700000000, -0.0046224000000000, 0.0019216400000000 ] - [ -0.0000345300000000, 0.0000996300000000, 0.0003878100000000 ] - [ 0.0000521600000000, -0.0004042300000000, 0.0007793100000000 ] - [ 0.0012441800000000, -0.0001222300000000, -0.0001785900000000 ] - [ -0.0001425700000000, -0.0002248500000000, 0.0002833100000000 ] - [ 0.0006599300000000, 0.0002084200000000, 0.0000193500000000 ] - [ -0.0001443900000000, 0.0008416100000000, -0.0531479900000000 ] - [ 0.0002679100000000, -0.0000217900000000, 0.0002828700000000 ] - [ -0.0001564500000000, 0.0002173900000000, 0.0003633900000000 ] - [ 0.0000123400000000, -0.0005150300000000, 0.0000241500000000 ] - [ 0.0000254400000000, 0.0000111600000000, 0.0002316800000000 ] - [ 0.0007350800000000, -0.0007468100000000, -0.0003648900000000 ] - [ 0.0028875000000000, 0.0040767700000000, 0.0019577500000000 ] - [ -0.0002787500000000, -0.0002290500000000, 0.0002438300000000 ] - [ 0.0002380400000000, -0.0001278400000000, 0.0007064300000000 ] - [ -0.0009381100000000, 0.0001110100000000, -0.0003386100000000 ] - [ -0.0000171000000000, -0.0005522700000000, -0.0010289400000000 ] - [ 0.0001187000000000, -0.0003370400000000, 0.0000368700000000 ] - [ -0.0004364900000000, 0.0024413500000000, -0.0037097300000000 ] - [ 0.0005400800000000, -0.0000428300000000, -0.0008551700000000 ] - [ 0.0000747600000000, 0.0003215500000000, -0.0011957500000000 ] - [ -0.0016798100000000, 0.0003908400000000, -0.0005052200000000 ] - [ 0.0036860000000000, 0.0005834600000000, -0.0048422900000000 ] - [ 0.0010313600000000, -0.0010691500000000, -0.0000888000000000 ] - [ -0.0006582800000000, -0.0000997100000000, 0.0004936300000000 ] - [ 0.0001596400000000, -0.0000082200000000, -0.0008764600000000 ] - [ -0.0001508800000000, 0.0000984800000000, -0.0008700100000000 ] - [ 0.0000538100000000, -0.0000104500000000, -0.0010029100000000 ] - [ -0.0001982700000000, 0.0002791400000000, -0.0009257400000000 ] - [ 0.0001876300000000, -0.0019834900000000, 0.0000171400000000 ] - [ 0.0011549400000000, 0.0020862200000000, 0.0008190800000000 ] - [ -0.0004050800000000, -0.0001643100000000, -0.0010507800000000 ] - [ 0.0001278600000000, 0.0001416100000000, -0.0011470500000000 ] - [ -0.0019825400000000, -0.0011294300000000, -0.0001771800000000 ] - [ 0.0001234900000000, 0.0002169600000000, -0.0008197600000000 ] - [ -0.0003229200000000, 0.0001805800000000, 0.0043135300000000 ] - [ -0.0003368400000000, -0.0004434000000000, 0.0181633900000000 ] - [ -0.0002342700000000, -0.0000016600000000, -0.0008960900000000 ] - [ 0.0001286400000000, -0.0002211300000000, -0.0008903700000000 ] - [ 0.0009832800000000, -0.0006694700000000, 0.0012092000000000 ] - [ -0.0049423000000000, 0.0056155100000000, 0.0494272000000000 ] - [ -0.0004462100000000, -0.0007893300000000, 0.0012342000000000 ] - [ 0.0004555300000000, 0.0008120800000000, 0.0012340200000000 ] - [ 0.0000831900000000, -0.0000043200000000, -0.0009249900000000 ] - [ -0.0000439200000000, 0.0000640600000000, -0.0008546900000000 ] - [ -0.0000183800000000, -0.0000684500000000, -0.0009260800000000 ] - [ -0.0000330900000000, 0.0000759600000000, -0.0008691700000000 ] - [ 0.0011366400000000, -0.0009713200000000, 0.0013517300000000 ] - [ 0.0004506700000000, -0.0003459400000000, 0.0182058300000000 ] - [ -0.0000525300000000, -0.0000565700000000, -0.0008687200000000 ] - [ 0.0000786300000000, 0.0000108000000000, -0.0009824700000000 ] - [ -0.0000220600000000, 0.0001357200000000, 0.0043734900000000 ] - [ -0.0023297100000000, -0.0007478400000000, -0.0038502000000000 ] - [ -0.0009219900000000, 0.0009762000000000, -0.0001878100000000 ] - [ 0.0002981700000000, 0.0001398800000000, 0.0003732100000000 ] - [ -0.0001716000000000, -0.0000562900000000, -0.0005368400000000 ] - [ 0.0002243000000000, -0.0000618200000000, -0.0005120400000000 ] - [ -0.0001401100000000, -0.0000453200000000, -0.0008588900000000 ] - [ 0.0001938600000000, -0.0004466400000000, -0.0006102300000000 ] - [ -0.0003300000000000, 0.0018972400000000, -0.0004117500000000 ] - [ -0.0013481700000000, -0.0019905100000000, 0.0004466100000000 ] - [ 0.0005167400000000, 0.0001653000000000, -0.0007759800000000 ] - [ -0.0001191000000000, -0.0001005400000000, -0.0009911000000000 ] - [ 0.0019006900000000, 0.0005803200000000, -0.0002162100000000 ] - [ -0.0001624300000000, 0.0001572600000000, -0.0009433800000000 ] - [ -0.0001231200000000, 0.0002652800000000, 0.0006433500000000 ] - [ 0.0012397200000000, -0.0033410500000000, -0.0051349600000000 ] - [ -0.0000599300000000, 0.0000868200000000, -0.0008468000000000 ] - [ -0.0002639200000000, 0.0001165800000000, -0.0010794800000000 ] - [ 0.0014011000000000, -0.0001115200000000, 0.0000377300000000 ] - [ 0.0001251200000000, -0.0008784100000000, -0.0015943100000000 ] - [ 0.0000352800000000, -0.0001052200000000, 0.0015196000000000 ] - [ 0.0000518600000000, 0.0001807400000000, 0.0019766900000000 ] - [ -0.0006191900000000, -0.0006354000000000, -0.0020266900000000 ] - [ -0.0008238500000000, -0.0009224200000000, -0.0107281400000000 ] - [ -0.0000896400000000, 0.0000053100000000, 0.0014971100000000 ] - [ 0.0002221700000000, 0.0010266800000000, -0.0021271200000000 ] - [ -0.0000552300000000, 0.0001434300000000, 0.0013748200000000 ] - [ -0.0001367900000000, -0.0001982100000000, 0.0018288300000000 ] - [ 0.0008627300000000, 0.0003462200000000, -0.0016168100000000 ] - [ -0.0006594700000000, -0.0006394600000000, -0.0076235300000000 ] - [ 0.0001339400000000, 0.0000327100000000, 0.0014022800000000 ] - [ -0.0000014400000000, 0.0000017200000000, 0.0011073400000000 ] - [ 0.0010369600000000, -0.0002476400000000, -0.0057038300000000 ] - [ -0.0003122800000000, 0.0005159100000000, -0.0022915900000000 ] - [ 0.0000229000000000, -0.0000065600000000, 0.0011442300000000 ] - [ 0.0002376000000000, -0.0006025000000000, -0.0056994500000000 ] - [ 0.0000274000000000, -0.0000301300000000, 0.0014392900000000 ] - [ 0.0001710500000000, 0.0005293400000000, 0.0019609500000000 ] - [ 0.0016165500000000, -0.0013975400000000, 0.0027944800000000 ] - [ -0.0002524600000000, -0.0002115600000000, 0.0022145900000000 ] - [ -0.0015825100000000, 0.0016580900000000, 0.0026863800000000 ] - [ -0.0022688300000000, 0.0005151300000000, 0.0019419100000000 ] - [ 0.0019629800000000, -0.0007755400000000, 0.0019579300000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011943300000000, 0.0050049200000000, 0.0013554700000000 ] - [ -0.0000099600000000, -0.0000378100000000, 0.0000950100000000 ] - [ 0.0002517700000000, -0.0000034200000000, 0.0000011300000000 ] - [ -0.0037813700000000, -0.0045920000000000, -0.0003753400000000 ] - [ 0.0013595000000000, -0.0022944500000000, 0.0012784000000000 ] - [ -0.0002369500000000, 0.0000258800000000, 0.0000696000000000 ] - [ -0.0002374600000000, 0.0001263400000000, -0.0001045400000000 ] - [ -0.0003426500000000, -0.0021240400000000, -0.0000676000000000 ] - [ 0.0033889000000000, 0.0005493600000000, -0.0007806600000000 ] - [ 0.0002257600000000, -0.0002996400000000, -0.0002190700000000 ] - [ -0.0001542400000000, 0.0001090400000000, 0.0001316500000000 ] - [ -0.0018702400000000, 0.0011507800000000, 0.0003180000000000 ] - [ -0.0000136900000000, 0.0000633400000000, -0.0000847700000000 ] - [ 0.0010899100000000, 0.0031410500000000, 0.0004924400000000 ] - [ 0.0963778300000000, -0.0780360700000000, 0.0053432100000000 ] - [ -0.0000266200000000, -0.0000402900000000, -0.0000857000000000 ] - [ 0.0000332300000000, -0.0000306700000000, -0.0000735000000000 ] - [ -0.0078546700000000, -0.0011695700000000, 0.0009393900000000 ] - [ -0.0001751800000000, -0.0033306300000000, -0.0024704700000000 ] - [ 0.0000787200000000, 0.0000210500000000, -0.0000245000000000 ] - [ -0.0000437200000000, -0.0000354100000000, 0.0001807400000000 ] - [ 0.0042869800000000, 0.0007330600000000, -0.0016257800000000 ] - [ 0.0000766400000000, 0.0019155700000000, -0.0026265100000000 ] - [ 0.0001289900000000, -0.0000910300000000, 0.0000525500000000 ] - [ -0.0001534900000000, 0.0000156100000000, 0.0000026700000000 ] - [ -0.0000782900000000, 0.0000629100000000, 0.0000117700000000 ] - [ 0.0000559400000000, -0.0001567900000000, -0.0001144900000000 ] - [ 0.0012499000000000, -0.0010779800000000, -0.0008056500000000 ] - [ -0.0003215600000000, 0.0018121400000000, -0.0002962900000000 ] - [ -0.0001230900000000, 0.0004925700000000, -0.0005633900000000 ] - [ 0.0039323900000000, -0.0074358500000000, 0.0047764600000000 ] - [ -0.0001400100000000, 0.0001966800000000, -0.0000068700000000 ] - [ -0.0000561600000000, 0.0000799300000000, 0.0000095300000000 ] - [ 0.0037818200000000, 0.0024053900000000, 0.0062804100000000 ] - [ -0.0038047400000000, 0.0014854100000000, -0.0009131500000000 ] - [ 0.0000840000000000, -0.0000905000000000, 0.0000998000000000 ] - [ 0.0002514300000000, 0.0000779800000000, 0.0003283300000000 ] - [ -0.0011000300000000, 0.0016850400000000, 0.0012297100000000 ] - [ -0.0022621200000000, 0.0006826200000000, -0.0020329600000000 ] - [ -0.0004761100000000, 0.0002043400000000, 0.0003217000000000 ] - [ 0.0000082700000000, -0.0001986800000000, 0.0000379400000000 ] - [ 0.0002218800000000, -0.0007461700000000, 0.0001698100000000 ] - [ -0.0014087800000000, -0.0005132800000000, 0.0022257600000000 ] - [ 0.0004007900000000, -0.0002281600000000, 0.0001871800000000 ] - [ 0.0018193300000000, -0.0010126600000000, -0.0013724800000000 ] - [ 0.0000525300000000, -0.0002335900000000, -0.0000432600000000 ] - [ 0.0001030100000000, 0.0000792300000000, 0.0001400700000000 ] - [ 0.0001879600000000, 0.0001079200000000, 0.0000494800000000 ] - [ 0.0000000300000000, -0.0002775500000000, 0.0002063600000000 ] - [ 0.0014093900000000, 0.0019659200000000, -0.0018580900000000 ] - [ -0.0010409300000000, -0.0003372900000000, 0.0012667000000000 ] - [ 0.0002026700000000, 0.0001499200000000, 0.0004381800000000 ] - [ -0.0001422800000000, 0.0001536600000000, -0.0001064800000000 ] - [ 0.0019213700000000, -0.0001030300000000, 0.0013604600000000 ] - [ -0.1620764300000000, 0.1368404100000000, -0.0315364200000000 ] - [ -0.0034273700000000, -0.0051782100000000, -0.0020678000000000 ] - [ 0.0111319200000000, -0.0032367600000000, -0.0015218800000000 ] - [ 0.0000500500000000, -0.0000945400000000, 0.0002648400000000 ] - [ 0.0000341900000000, 0.0000978300000000, 0.0002596500000000 ] - [ -0.0000972200000000, -0.0000009700000000, 0.0002658500000000 ] - [ -0.0001004600000000, -0.0000154300000000, 0.0002775700000000 ] - [ -0.0006732900000000, 0.0010003400000000, -0.0001404800000000 ] - [ -0.0158786700000000, -0.0014160700000000, -0.0001159500000000 ] - [ 0.0000319900000000, -0.0000889100000000, 0.0002766500000000 ] - [ 0.0000199400000000, 0.0000863600000000, 0.0002565400000000 ] - [ 0.0036979000000000, -0.0014261700000000, -0.0008635500000000 ] - [ -0.0000684400000000, -0.0001485100000000, 0.0002228900000000 ] - [ 0.0041574800000000, -0.0027738900000000, 0.0006166300000000 ] - [ 0.0527218900000000, -0.0381983300000000, 0.0054752000000000 ] - [ 0.0001856400000000, 0.0000076000000000, 0.0002406900000000 ] - [ -0.0000574800000000, 0.0001252100000000, 0.0002107400000000 ] - [ 0.0052319100000000, 0.0022888200000000, 0.0000900800000000 ] - [ -0.0001222200000000, 0.0002507800000000, -0.0004005200000000 ] - [ 0.0003301000000000, 0.0002666700000000, -0.0000537700000000 ] - [ 0.0020976100000000, -0.0000510700000000, 0.0016280800000000 ] - [ -0.0000781600000000, -0.0000027300000000, 0.0003345800000000 ] - [ 0.0000436000000000, -0.0002139300000000, -0.0007788800000000 ] - [ -0.0020411200000000, 0.0000612200000000, -0.0003859600000000 ] - [ -0.0005476600000000, 0.0059394400000000, -0.0004234800000000 ] - [ 0.0000242800000000, -0.0000087900000000, -0.0004251400000000 ] - [ 0.0001036100000000, -0.0000010700000000, -0.0004113600000000 ] - [ 0.0017871000000000, -0.0033484100000000, 0.0019099600000000 ] - [ 0.0046614800000000, -0.0026392800000000, -0.0004266000000000 ] - [ -0.0000939900000000, 0.0000133700000000, -0.0004724800000000 ] - [ -0.0000084600000000, -0.0001501200000000, -0.0002131900000000 ] - [ 0.0008922500000000, 0.0008880300000000, 0.0015077400000000 ] - [ 0.0003533200000000, -0.0008472900000000, -0.0004893800000000 ] - [ 0.0006357700000000, 0.0002069200000000, -0.0010599500000000 ] - [ -0.0043017800000000, 0.0003803200000000, -0.0024554400000000 ] - [ -0.0001805600000000, 0.0000482200000000, 0.0000533200000000 ] - [ 0.0000446200000000, -0.0000526500000000, -0.0000654000000000 ] - [ 0.0167215800000000, -0.0095270200000000, 0.0082859700000000 ] - [ 0.0010795100000000, 0.0005533500000000, 0.0023081800000000 ] - [ 0.0000850600000000, 0.0000131900000000, -0.0000392900000000 ] - [ -0.0121862200000000, 0.0002935100000000, 0.0081224800000000 ] - [ -0.0001155300000000, 0.0000574400000000, -0.0010090600000000 ]- atom: 55 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012512000000000, -0.0049407700000000, -0.0010848300000000 ] - [ -0.0000388800000000, 0.0001054200000000, 0.0001737300000000 ] - [ -0.0001863700000000, 0.0000113800000000, 0.0002684300000000 ] - [ 0.0036968800000000, 0.0046057200000000, 0.0006536300000000 ] - [ -0.0012734900000000, 0.0022226300000000, -0.0010047300000000 ] - [ 0.0001877600000000, -0.0001228900000000, 0.0002061300000000 ] - [ -0.0000196700000000, -0.0005869200000000, 0.0001852800000000 ] - [ 0.0006034700000000, 0.0017128100000000, 0.0001502200000000 ] - [ -0.0038958900000000, -0.0005654500000000, 0.0008722100000000 ] - [ 0.0002957600000000, 0.0002821100000000, 0.0003000300000000 ] - [ -0.0001008200000000, 0.0003553400000000, -0.0000548800000000 ] - [ 0.0021387700000000, -0.0007186800000000, -0.0002401600000000 ] - [ 0.0000409800000000, 0.0000306300000000, 0.0000640700000000 ] - [ -0.0011629200000000, -0.0030121100000000, -0.0005034400000000 ] - [ -0.0953639000000000, 0.0740993600000000, -0.0050318400000000 ] - [ -0.0000597500000000, 0.0000247500000000, 0.0000625100000000 ] - [ 0.0000176500000000, -0.0000553400000000, 0.0000512800000000 ] - [ 0.0078449700000000, 0.0010448800000000, -0.0009572500000000 ] - [ 0.0001586300000000, 0.0033109200000000, 0.0021975100000000 ] - [ -0.0000701900000000, -0.0000336700000000, -0.0002332200000000 ] - [ 0.0000354400000000, 0.0000419300000000, -0.0004530900000000 ] - [ -0.0042880400000000, -0.0007401800000000, 0.0013490600000000 ] - [ -0.0001035300000000, -0.0018876000000000, 0.0023612200000000 ] - [ -0.0001479600000000, 0.0000497800000000, -0.0003075800000000 ] - [ 0.0003308200000000, -0.0001124100000000, -0.0002492700000000 ] - [ 0.0000897300000000, 0.0001737800000000, -0.0002492900000000 ] - [ -0.0002487700000000, 0.0000442300000000, -0.0001380700000000 ] - [ -0.0010534900000000, 0.0011936500000000, 0.0005757100000000 ] - [ 0.0001661400000000, -0.0017390700000000, 0.0000618800000000 ] - [ 0.0001087000000000, -0.0007196100000000, 0.0003323000000000 ] - [ -0.0039722500000000, 0.0076990900000000, -0.0050483800000000 ] - [ -0.0000663000000000, -0.0000930900000000, -0.0002397100000000 ] - [ 0.0002463600000000, 0.0000449000000000, -0.0002606400000000 ] - [ -0.0039602000000000, -0.0025174900000000, -0.0065740900000000 ] - [ 0.0040048500000000, -0.0016216200000000, 0.0007158000000000 ] - [ -0.0000793500000000, -0.0001347500000000, -0.0003555100000000 ] - [ 0.0000301400000000, 0.0004035300000000, -0.0002834800000000 ] - [ 0.0008258800000000, -0.0012189400000000, -0.0011885500000000 ] - [ 0.0028329600000000, -0.0006873500000000, 0.0020670800000000 ] - [ -0.0000518400000000, -0.0002087900000000, -0.0002790900000000 ] - [ 0.0002627200000000, -0.0002652200000000, 0.0000085100000000 ] - [ -0.0004929000000000, 0.0002758800000000, -0.0001315600000000 ] - [ 0.0013489300000000, 0.0005359200000000, -0.0022787600000000 ] - [ -0.0004449600000000, 0.0001765100000000, -0.0002257500000000 ] - [ -0.0017708100000000, 0.0010454800000000, 0.0013440900000000 ] - [ -0.0000930000000000, 0.0001952100000000, 0.0000155300000000 ] - [ -0.0000430100000000, -0.0001146700000000, -0.0001704600000000 ] - [ -0.0001757500000000, -0.0000380000000000, -0.0000825300000000 ] - [ -0.0000138500000000, 0.0002167600000000, -0.0002401400000000 ] - [ -0.0013627000000000, -0.0019944700000000, 0.0018450100000000 ] - [ 0.0009879600000000, 0.0002993700000000, -0.0013032300000000 ] - [ -0.0001463100000000, -0.0001118400000000, -0.0004724900000000 ] - [ 0.0000849100000000, -0.0001179700000000, 0.0000805900000000 ] - [ -0.0019210300000000, 0.0001576200000000, -0.0013969400000000 ] - [ 0.1606270400000000, -0.1332422900000000, 0.0315035900000000 ] - [ 0.0035940500000000, 0.0050798400000000, 0.0022704900000000 ] - [ -0.0112500600000000, 0.0034585100000000, 0.0017143200000000 ] - [ -0.0000396400000000, -0.0000736300000000, -0.0000666600000000 ] - [ 0.0001073600000000, -0.0000100900000000, -0.0000571300000000 ] - [ -0.0000746500000000, 0.0000416200000000, -0.0000507300000000 ] - [ -0.0000743900000000, -0.0000288400000000, -0.0000618000000000 ] - [ 0.0006293100000000, -0.0011724600000000, 0.0003431900000000 ] - [ 0.0157605800000000, 0.0020256500000000, 0.0003277700000000 ] - [ 0.0000947200000000, -0.0000401800000000, -0.0000601300000000 ] - [ 0.0000170600000000, 0.0000824100000000, -0.0000505300000000 ] - [ -0.0035514300000000, 0.0015050400000000, 0.0010735800000000 ] - [ -0.0000801700000000, -0.0000939300000000, -0.0001270700000000 ] - [ -0.0040279700000000, 0.0025151500000000, -0.0005457500000000 ] - [ -0.0522097700000000, 0.0374633700000000, -0.0052270700000000 ] - [ 0.0000905600000000, -0.0000137300000000, -0.0001437900000000 ] - [ -0.0000778700000000, 0.0001111500000000, -0.0001191600000000 ] - [ -0.0051060800000000, -0.0020542900000000, -0.0000029500000000 ] - [ 0.0000842500000000, -0.0003198900000000, 0.0005369500000000 ] - [ -0.0002960700000000, -0.0003162900000000, 0.0002124600000000 ] - [ -0.0021662100000000, 0.0000370000000000, -0.0014977700000000 ] - [ 0.0001478800000000, 0.0000073800000000, -0.0001994700000000 ] - [ -0.0000734700000000, 0.0002788200000000, 0.0009142100000000 ] - [ 0.0020949300000000, -0.0000010300000000, 0.0005493200000000 ] - [ 0.0005817000000000, -0.0059296300000000, 0.0001795900000000 ] - [ -0.0000335500000000, 0.0000259500000000, 0.0001561800000000 ] - [ -0.0000874700000000, -0.0000018100000000, 0.0001507900000000 ] - [ -0.0021274000000000, 0.0032390400000000, -0.0020319900000000 ] - [ -0.0043963400000000, 0.0027925000000000, 0.0003033800000000 ] - [ 0.0000953200000000, -0.0000307600000000, 0.0002035900000000 ] - [ 0.0000095900000000, 0.0001548100000000, -0.0000142600000000 ] - [ -0.0009096800000000, -0.0008815300000000, -0.0017417500000000 ] - [ -0.0003543100000000, 0.0008428600000000, 0.0002649000000000 ] - [ -0.0006449800000000, -0.0002030800000000, 0.0008345600000000 ] - [ 0.0043191200000000, -0.0003849300000000, 0.0026580300000000 ] - [ 0.0001835100000000, -0.0000454700000000, 0.0001646600000000 ] - [ -0.0000324900000000, 0.0000671200000000, 0.0007918600000000 ] - [ -0.0169277000000000, 0.0100757200000000, -0.0079995900000000 ] - [ -0.0011282200000000, -0.0006037300000000, -0.0016649200000000 ] - [ -0.0000794000000000, -0.0000163600000000, 0.0007247700000000 ] - [ 0.0121915700000000, -0.0003000300000000, -0.0090727100000000 ] - [ 0.0001370700000000, -0.0000406600000000, -0.0000458400000000 ]- atom: 55 displacement: [ -0.0049999999947322, 0.0086602540408857, 0.0000000000000000 ] forces: - [ 0.0048760200000000, -0.0086181000000000, -0.0022263100000000 ] - [ -0.0001068200000000, -0.0001197700000000, 0.0002023500000000 ] - [ -0.0000152000000000, 0.0002266400000000, 0.0004167700000000 ] - [ 0.0024144900000000, 0.0061114200000000, -0.0002046100000000 ] - [ -0.0069366800000000, 0.0005951900000000, -0.0001114700000000 ] - [ 0.0001428600000000, -0.0001433600000000, 0.0002169800000000 ] - [ 0.0002599600000000, -0.0008144800000000, 0.0002913400000000 ] - [ 0.0006778100000000, -0.0010158300000000, -0.0001987900000000 ] - [ -0.0014231400000000, 0.0018566700000000, 0.0016667600000000 ] - [ 0.0001992300000000, 0.0003338800000000, 0.0001717500000000 ] - [ -0.0003583900000000, 0.0004549900000000, 0.0002017500000000 ] - [ 0.0001566600000000, -0.0002699000000000, -0.0001802000000000 ] - [ 0.0001000900000000, 0.0000347500000000, 0.0001302800000000 ] - [ -0.0057363300000000, -0.0090421300000000, -0.0012173600000000 ] - [ -0.1096926600000000, 0.1909362500000000, -0.0098523300000000 ] - [ -0.0001015800000000, 0.0000497100000000, 0.0001131600000000 ] - [ 0.0000068100000000, -0.0000803400000000, 0.0001115400000000 ] - [ 0.0102378700000000, 0.0005335300000000, -0.0011782400000000 ] - [ -0.0004390400000000, 0.0047666500000000, 0.0030739000000000 ] - [ -0.0000084100000000, 0.0000069800000000, -0.0004250000000000 ] - [ -0.0001032200000000, -0.0000798600000000, -0.0005528500000000 ] - [ -0.0038869800000000, -0.0010375000000000, 0.0017825800000000 ] - [ 0.0015731300000000, -0.0029069400000000, 0.0021853900000000 ] - [ -0.0000100000000000, 0.0000241700000000, -0.0003808300000000 ] - [ 0.0002372000000000, -0.0003425000000000, -0.0003745900000000 ] - [ 0.0000676400000000, 0.0003340900000000, -0.0002154200000000 ] - [ -0.0003262400000000, 0.0000130200000000, -0.0002283900000000 ] - [ -0.0037452400000000, 0.0028057700000000, 0.0028022800000000 ] - [ 0.0016295600000000, -0.0025368800000000, 0.0021203900000000 ] - [ 0.0027558300000000, 0.0025556600000000, 0.0017986500000000 ] - [ -0.0084873400000000, 0.0147405000000000, -0.0098752700000000 ] - [ 0.0000030200000000, 0.0000856100000000, -0.0003875000000000 ] - [ 0.0001773500000000, 0.0000380100000000, -0.0006026700000000 ] - [ -0.0040883600000000, -0.0064683000000000, -0.0052351400000000 ] - [ 0.0076287700000000, 0.0006297300000000, -0.0057939500000000 ] - [ -0.0000444300000000, -0.0000171500000000, -0.0004341400000000 ] - [ -0.0002206100000000, 0.0005238900000000, -0.0004557600000000 ] - [ 0.0001877800000000, 0.0009473000000000, 0.0005938000000000 ] - [ 0.0015630700000000, -0.0013738100000000, -0.0005595800000000 ] - [ -0.0000256300000000, -0.0003634600000000, -0.0001804200000000 ] - [ 0.0004794800000000, -0.0001596400000000, -0.0004201000000000 ] - [ -0.0001944700000000, 0.0007573700000000, -0.0004074700000000 ] - [ 0.0007436300000000, -0.0018891900000000, -0.0005770400000000 ] - [ -0.0009085000000000, 0.0008078400000000, -0.0003324800000000 ] - [ -0.0008591200000000, -0.0004264000000000, 0.0003328200000000 ] - [ -0.0002324700000000, 0.0003356100000000, 0.0000571100000000 ] - [ 0.0001188100000000, -0.0000121600000000, -0.0002017200000000 ] - [ -0.0000391600000000, 0.0000075300000000, -0.0002066400000000 ] - [ -0.0001119200000000, 0.0003865400000000, -0.0005290800000000 ] - [ -0.0004375500000000, 0.0001671200000000, 0.0002730400000000 ] - [ 0.0003135400000000, -0.0002631000000000, -0.0024288000000000 ] - [ -0.0001809300000000, -0.0002454700000000, -0.0004473000000000 ] - [ 0.0001282900000000, -0.0004459700000000, -0.0001608400000000 ] - [ 0.0003821400000000, -0.0002122900000000, 0.0003962800000000 ] - [ 0.1931499500000000, -0.3357184600000000, 0.0552166700000000 ] - [ 0.0053010600000000, 0.0159475400000000, 0.0033981600000000 ] - [ -0.0164474500000000, 0.0023778900000000, 0.0038076800000000 ] - [ -0.0001012000000000, -0.0000545900000000, -0.0001807300000000 ] - [ 0.0001446800000000, -0.0000389800000000, -0.0001703000000000 ] - [ -0.0000241300000000, 0.0001148700000000, -0.0001731500000000 ] - [ -0.0000827300000000, -0.0000456600000000, -0.0001869500000000 ] - [ 0.0051389600000000, 0.0021479300000000, -0.0002975000000000 ] - [ 0.0092374900000000, 0.0674226300000000, 0.0033252700000000 ] - [ 0.0001044000000000, -0.0000522100000000, -0.0001644200000000 ] - [ -0.0000156800000000, 0.0000680100000000, -0.0001671500000000 ] - [ -0.0034556400000000, 0.0056086600000000, 0.0000275700000000 ] - [ -0.0000849900000000, -0.0000632900000000, -0.0002612400000000 ] - [ -0.0032046800000000, 0.0059432200000000, 0.0006784200000000 ] - [ -0.0603432300000000, 0.0248638900000000, -0.0050832800000000 ] - [ 0.0000968200000000, -0.0000221200000000, -0.0002621600000000 ] - [ -0.0000580800000000, 0.0000769500000000, -0.0002550600000000 ] - [ -0.0043885200000000, -0.0031671700000000, 0.0001397100000000 ] - [ 0.0002474300000000, -0.0005255600000000, 0.0008868900000000 ] - [ -0.0011700000000000, -0.0020544300000000, 0.0006772000000000 ] - [ -0.0010190400000000, 0.0022905200000000, -0.0029265200000000 ] - [ -0.0000383500000000, 0.0001666700000000, 0.0005273600000000 ] - [ -0.0000853200000000, 0.0003106300000000, 0.0004665000000000 ] - [ 0.0022713200000000, 0.0001447600000000, 0.0006503200000000 ] - [ 0.0054039200000000, -0.0093376200000000, 0.0011243200000000 ] - [ -0.0000604100000000, -0.0000707100000000, 0.0004489600000000 ] - [ -0.0000389200000000, 0.0000801300000000, 0.0003741800000000 ] - [ -0.0029686300000000, 0.0083689200000000, -0.0009747900000000 ] - [ -0.0059898500000000, 0.0056166700000000, -0.0014768700000000 ] - [ 0.0000890800000000, -0.0000064100000000, 0.0004477400000000 ] - [ -0.0000950200000000, -0.0001868900000000, -0.0003030300000000 ] - [ 0.0003235000000000, -0.0003421300000000, -0.0031450100000000 ] - [ -0.0009858400000000, -0.0010293300000000, 0.0012505300000000 ] - [ -0.0001251400000000, 0.0002807400000000, 0.0017023300000000 ] - [ 0.0036004400000000, 0.0006389500000000, 0.0030007800000000 ] - [ 0.0001065800000000, -0.0000126000000000, 0.0002999600000000 ] - [ -0.0000663900000000, -0.0000664100000000, 0.0011653600000000 ] - [ -0.0174261600000000, 0.0292868000000000, -0.0163789600000000 ] - [ -0.0080842200000000, -0.0119272500000000, -0.0100925100000000 ] - [ -0.0000240300000000, 0.0000496400000000, 0.0009965500000000 ] - [ 0.0127338000000000, 0.0007046000000000, -0.0107776600000000 ] - [ 0.0000936000000000, 0.0000292900000000, 0.0003082000000000 ]- atom: 55 displacement: [ 0.0049999999947322, -0.0086602540408857, 0.0000000000000000 ] forces: - [ -0.0048281900000000, 0.0086485200000000, 0.0024945000000000 ] - [ 0.0000549200000000, 0.0001855100000000, 0.0000743800000000 ] - [ 0.0000873400000000, -0.0002223500000000, -0.0001408600000000 ] - [ -0.0025088400000000, -0.0061397800000000, 0.0004699500000000 ] - [ 0.0070166800000000, -0.0006342400000000, 0.0003737300000000 ] - [ -0.0001885300000000, 0.0000556600000000, 0.0000616700000000 ] - [ -0.0005241800000000, 0.0003502000000000, -0.0002041700000000 ] - [ -0.0004254700000000, 0.0005710400000000, 0.0002716200000000 ] - [ 0.0009431700000000, -0.0018949900000000, -0.0015774500000000 ] - [ 0.0003192100000000, -0.0003482200000000, -0.0000905400000000 ] - [ 0.0001069900000000, 0.0000045700000000, -0.0001230700000000 ] - [ 0.0001244800000000, 0.0007513000000000, 0.0002516500000000 ] - [ -0.0000686500000000, 0.0000687000000000, -0.0001455000000000 ] - [ 0.0056323800000000, 0.0090933700000000, 0.0011872700000000 ] - [ 0.1193799300000000, -0.2075649600000000, 0.0113823800000000 ] - [ 0.0000045600000000, -0.0000657400000000, -0.0001334100000000 ] - [ 0.0000475300000000, -0.0000101200000000, -0.0001307300000000 ] - [ -0.0102375900000000, -0.0006274700000000, 0.0011500300000000 ] - [ 0.0004374600000000, -0.0047567500000000, -0.0033470900000000 ] - [ 0.0000065600000000, -0.0000094900000000, 0.0001598200000000 ] - [ 0.0000836200000000, 0.0000898200000000, 0.0002760000000000 ] - [ 0.0039069700000000, 0.0010347500000000, -0.0020631300000000 ] - [ -0.0015978400000000, 0.0029236000000000, -0.0024405100000000 ] - [ -0.0000004700000000, -0.0000386300000000, 0.0001179800000000 ] - [ -0.0000716400000000, 0.0002577300000000, 0.0001280100000000 ] - [ -0.0000766400000000, -0.0001307000000000, -0.0000199300000000 ] - [ 0.0001455700000000, -0.0001252100000000, -0.0000179500000000 ] - [ 0.0039044000000000, -0.0027032700000000, -0.0030540700000000 ] - [ -0.0018006600000000, 0.0026280700000000, -0.0023626400000000 ] - [ -0.0027669500000000, -0.0027885500000000, -0.0020442800000000 ] - [ 0.0084147100000000, -0.0144093500000000, 0.0095263800000000 ] - [ -0.0001798300000000, 0.0000212400000000, 0.0001384200000000 ] - [ -0.0000024100000000, 0.0000781600000000, 0.0003555200000000 ] - [ 0.0039562100000000, 0.0063136200000000, 0.0050259100000000 ] - [ -0.0074205000000000, -0.0007938600000000, 0.0055867000000000 ] - [ 0.0000423600000000, -0.0002020000000000, 0.0001876100000000 ] - [ 0.0005006300000000, -0.0000382800000000, 0.0004817000000000 ] - [ -0.0004550200000000, -0.0004744000000000, -0.0005689400000000 ] - [ -0.0010176400000000, 0.0013965100000000, 0.0005572000000000 ] - [ -0.0005205700000000, 0.0003634400000000, 0.0002171100000000 ] - [ -0.0002027600000000, -0.0003147600000000, 0.0004517000000000 ] - [ -0.0000934000000000, -0.0012518700000000, 0.0004497800000000 ] - [ -0.0008208100000000, 0.0019282600000000, 0.0005046000000000 ] - [ 0.0009155700000000, -0.0008625600000000, 0.0003066400000000 ] - [ 0.0009072300000000, 0.0004558300000000, -0.0003778300000000 ] - [ 0.0001875800000000, -0.0003649300000000, -0.0000915100000000 ] - [ -0.0000536000000000, -0.0000046500000000, 0.0001614800000000 ] - [ 0.0000510200000000, 0.0000547900000000, 0.0001683900000000 ] - [ 0.0000897300000000, -0.0004427800000000, 0.0004856700000000 ] - [ 0.0004961100000000, -0.0001815500000000, -0.0003243800000000 ] - [ -0.0003806700000000, 0.0002549400000000, 0.0024118100000000 ] - [ 0.0002427100000000, 0.0002694200000000, 0.0004091600000000 ] - [ -0.0001769400000000, 0.0004758800000000, 0.0001278700000000 ] - [ -0.0003911800000000, 0.0002708200000000, -0.0004475900000000 ] - [ -0.2022846100000000, 0.3514360700000000, -0.0548238800000000 ] - [ -0.0050923900000000, -0.0158720100000000, -0.0031736400000000 ] - [ 0.0162923200000000, -0.0022122200000000, -0.0035784000000000 ] - [ 0.0001144100000000, -0.0001088100000000, 0.0003721900000000 ] - [ -0.0000062300000000, 0.0001369800000000, 0.0003675100000000 ] - [ -0.0001440700000000, -0.0000683000000000, 0.0003813900000000 ] - [ -0.0000987000000000, 0.0000082600000000, 0.0003964300000000 ] - [ -0.0051798500000000, -0.0023056900000000, 0.0005217300000000 ] - [ -0.0095488500000000, -0.0682384400000000, -0.0031375500000000 ] - [ 0.0000253100000000, -0.0000815300000000, 0.0003782200000000 ] - [ 0.0000508900000000, 0.0001002100000000, 0.0003681100000000 ] - [ 0.0036011500000000, -0.0055920600000000, 0.0002026700000000 ] - [ -0.0000601000000000, -0.0001668300000000, 0.0003427000000000 ] - [ 0.0033635700000000, -0.0061511200000000, -0.0005801300000000 ] - [ 0.0609658300000000, -0.0251534300000000, 0.0052666700000000 ] - [ 0.0001780900000000, 0.0000131800000000, 0.0003463800000000 ] - [ -0.0000756200000000, 0.0001573800000000, 0.0003292500000000 ] - [ 0.0045161500000000, 0.0033789500000000, -0.0000416000000000 ] - [ -0.0002761300000000, 0.0004752700000000, -0.0007280100000000 ] - [ 0.0011893300000000, 0.0020012200000000, -0.0004930100000000 ] - [ 0.0009818500000000, -0.0023297900000000, 0.0030579800000000 ] - [ 0.0000996500000000, -0.0001662200000000, -0.0003549900000000 ] - [ 0.0000636300000000, -0.0002610300000000, -0.0003030300000000 ] - [ -0.0022230200000000, -0.0000759000000000, -0.0004662700000000 ] - [ -0.0054170500000000, 0.0093667100000000, -0.0014398600000000 ] - [ 0.0000600400000000, 0.0000760800000000, -0.0007148600000000 ] - [ 0.0000445100000000, -0.0000845600000000, -0.0006347200000000 ] - [ 0.0029261300000000, -0.0084021300000000, 0.0007145800000000 ] - [ 0.0060422800000000, -0.0055884500000000, 0.0012146400000000 ] - [ -0.0000894200000000, 0.0000091100000000, -0.0007093900000000 ] - [ 0.0001001100000000, 0.0001870700000000, 0.0000744300000000 ] - [ -0.0003471400000000, 0.0003683000000000, 0.0029207500000000 ] - [ 0.0010019400000000, 0.0010295800000000, -0.0014971200000000 ] - [ 0.0001153900000000, -0.0002666800000000, -0.0019260400000000 ] - [ -0.0036131700000000, -0.0006525300000000, -0.0028056300000000 ] - [ -0.0001101600000000, 0.0000136600000000, -0.0000738400000000 ] - [ 0.0000659400000000, 0.0000768300000000, -0.0004243900000000 ] - [ 0.0162453900000000, -0.0273777500000000, 0.0153583100000000 ] - [ 0.0081370700000000, 0.0119767600000000, 0.0108251700000000 ] - [ 0.0000372800000000, -0.0000624500000000, -0.0003091500000000 ] - [ -0.0127689300000000, -0.0007239500000000, 0.0098481900000000 ] - [ -0.0000774700000000, -0.0000140400000000, -0.0013188700000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020485400000000, 0.0039886900000000, 0.0013033500000000 ] - [ 0.0000621700000000, -0.0002388500000000, -0.0001275500000000 ] - [ -0.0002803700000000, 0.0002375500000000, -0.0004893900000000 ] - [ -0.0041024000000000, -0.0051974600000000, 0.0005568300000000 ] - [ 0.0062871800000000, 0.0009262100000000, 0.0003309700000000 ] - [ 0.0001389700000000, 0.0000354400000000, -0.0001028400000000 ] - [ -0.0000631000000000, -0.0003225900000000, -0.0001127600000000 ] - [ 0.0008078900000000, -0.0003629900000000, 0.0002362000000000 ] - [ -0.0024255800000000, 0.0038133600000000, -0.0015597300000000 ] - [ -0.0000507900000000, -0.0003235600000000, -0.0002756900000000 ] - [ 0.0003168800000000, 0.0003888000000000, -0.0002687800000000 ] - [ -0.0001041900000000, -0.0003424700000000, 0.0002438800000000 ] - [ -0.0000784000000000, -0.0001116600000000, -0.0003765700000000 ] - [ 0.0009367400000000, 0.0023914100000000, 0.0002723000000000 ] - [ 0.0028846500000000, -0.0048817000000000, 0.0510106400000000 ] - [ 0.0001382300000000, -0.0000091200000000, -0.0003951200000000 ] - [ -0.0000607500000000, 0.0001190400000000, -0.0004060100000000 ] - [ -0.0021363700000000, -0.0003321700000000, 0.0002433100000000 ] - [ -0.0004799000000000, -0.0020013500000000, -0.0019985600000000 ] - [ -0.0002126400000000, 0.0002411300000000, 0.0005520700000000 ] - [ 0.0004339600000000, -0.0001202800000000, 0.0007724400000000 ] - [ 0.0031507200000000, 0.0008324700000000, -0.0020195100000000 ] - [ -0.0024124300000000, 0.0013837100000000, -0.0012651600000000 ] - [ -0.0001628100000000, -0.0002283200000000, 0.0006095100000000 ] - [ 0.0000388300000000, 0.0000134600000000, 0.0011001600000000 ] - [ -0.0000019500000000, 0.0002525700000000, 0.0007214800000000 ] - [ -0.0002104900000000, -0.0000058100000000, 0.0007080000000000 ] - [ 0.0018433100000000, -0.0005521800000000, -0.0015117000000000 ] - [ -0.0000435900000000, 0.0023914000000000, -0.0008916300000000 ] - [ -0.0021047100000000, -0.0021525600000000, -0.0014067400000000 ] - [ 0.0040428800000000, -0.0068904600000000, 0.0047802900000000 ] - [ -0.0000293000000000, 0.0001270800000000, 0.0006239800000000 ] - [ 0.0000912800000000, -0.0002364700000000, 0.0008456300000000 ] - [ 0.0064610800000000, 0.0022143600000000, 0.0059014200000000 ] - [ -0.0046043700000000, -0.0046521500000000, 0.0059131700000000 ] - [ 0.0000193100000000, 0.0000014100000000, 0.0005700000000000 ] - [ 0.0004105200000000, 0.0003040300000000, 0.0007850200000000 ] - [ -0.0002549900000000, 0.0009334200000000, 0.0003201500000000 ] - [ -0.0001275300000000, -0.0022656800000000, 0.0038351100000000 ] - [ -0.0001313600000000, 0.0002685100000000, 0.0010630000000000 ] - [ -0.0000736300000000, -0.0005728100000000, 0.0009475100000000 ] - [ -0.0001478000000000, 0.0001910100000000, -0.0003225200000000 ] - [ 0.0021687300000000, -0.0009134900000000, 0.0039404500000000 ] - [ -0.0004427700000000, 0.0001908700000000, -0.0002755200000000 ] - [ -0.0005274600000000, 0.0003900100000000, 0.0002855900000000 ] - [ -0.0002737700000000, 0.0003156500000000, 0.0009530200000000 ] - [ 0.0002140500000000, 0.0001425900000000, 0.0006102400000000 ] - [ -0.0002287600000000, 0.0000656000000000, 0.0006305500000000 ] - [ -0.0001609700000000, -0.0003040300000000, 0.0007178200000000 ] - [ -0.0002729100000000, -0.0003559000000000, 0.0005133500000000 ] - [ 0.0010944700000000, -0.0020673400000000, -0.0003442600000000 ] - [ 0.0004433900000000, 0.0001146100000000, 0.0008798600000000 ] - [ -0.0004075200000000, -0.0000299700000000, 0.0010782300000000 ] - [ 0.0004210800000000, -0.0000026200000000, 0.0003159600000000 ] - [ -0.0308618000000000, 0.0439930200000000, -0.0586470400000000 ] - [ -0.0019867800000000, -0.0030769300000000, -0.0047798800000000 ] - [ 0.0032700200000000, 0.0007010300000000, -0.0047918700000000 ] - [ 0.0002838400000000, -0.0000660500000000, 0.0009250900000000 ] - [ -0.0000898900000000, 0.0002784500000000, 0.0009290100000000 ] - [ -0.0002051200000000, -0.0002256400000000, 0.0009322400000000 ] - [ -0.0002151200000000, 0.0002398000000000, 0.0009466000000000 ] - [ -0.0004342600000000, -0.0005957200000000, -0.0014759000000000 ] - [ -0.0002776000000000, -0.0033560400000000, -0.0174198200000000 ] - [ -0.0001014200000000, -0.0002837200000000, 0.0009848500000000 ] - [ 0.0002781400000000, 0.0000703300000000, 0.0009861000000000 ] - [ 0.0011442200000000, 0.0005574200000000, -0.0014905600000000 ] - [ -0.0000988000000000, -0.0001675300000000, 0.0009621900000000 ] - [ -0.0004812000000000, -0.0014369000000000, -0.0016180500000000 ] - [ 0.0104129100000000, -0.0057860000000000, -0.0160013600000000 ] - [ 0.0001977100000000, -0.0000005400000000, 0.0009506900000000 ] - [ -0.0000971900000000, 0.0001521800000000, 0.0009673400000000 ] - [ 0.0008561500000000, 0.0006945200000000, -0.0015851700000000 ] - [ -0.0001392800000000, 0.0000831500000000, -0.0010677400000000 ] - [ 0.0003549800000000, 0.0013064000000000, -0.0001415700000000 ] - [ 0.0019835900000000, -0.0033725000000000, -0.0040119100000000 ] - [ 0.0007216800000000, 0.0000682700000000, -0.0015442600000000 ] - [ -0.0004829200000000, -0.0004734000000000, -0.0016629800000000 ] - [ -0.0012536100000000, 0.0003292900000000, -0.0001689800000000 ] - [ -0.0003831600000000, 0.0012783400000000, 0.0017576600000000 ] - [ 0.0000197000000000, 0.0000681000000000, -0.0017124200000000 ] - [ 0.0000251600000000, -0.0000405100000000, -0.0018602700000000 ] - [ 0.0021234400000000, 0.0003280900000000, 0.0047104700000000 ] - [ -0.0009110400000000, -0.0017732300000000, 0.0048604800000000 ] - [ -0.0000599100000000, 0.0000037100000000, -0.0017154000000000 ] - [ -0.0000073900000000, -0.0001351800000000, -0.0008449900000000 ] - [ 0.0016445000000000, -0.0027043000000000, -0.0032615200000000 ] - [ -0.0001205000000000, 0.0008886300000000, -0.0004642000000000 ] - [ -0.0002050600000000, 0.0003270600000000, -0.0022740800000000 ] - [ -0.0008927400000000, 0.0006871100000000, 0.0003281300000000 ] - [ 0.0001018500000000, -0.0000269200000000, -0.0009569900000000 ] - [ 0.0000239400000000, 0.0001062100000000, -0.0018670900000000 ] - [ 0.0086318800000000, -0.0145732300000000, 0.0254160400000000 ] - [ 0.0005601700000000, 0.0000943700000000, 0.0051083900000000 ] - [ 0.0001008800000000, -0.0001577800000000, -0.0020258900000000 ] - [ -0.0010974400000000, -0.0008609100000000, 0.0053758900000000 ] - [ -0.0000766900000000, 0.0000571600000000, -0.0027726900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0021152400000000, -0.0039479700000000, -0.0010385700000000 ] - [ -0.0001200700000000, 0.0003059300000000, 0.0003948200000000 ] - [ 0.0003578200000000, -0.0002401800000000, 0.0007525900000000 ] - [ 0.0040587000000000, 0.0052445900000000, -0.0003026100000000 ] - [ -0.0062912800000000, -0.0009970200000000, -0.0000723200000000 ] - [ -0.0001948800000000, -0.0001343200000000, 0.0003767700000000 ] - [ -0.0001983900000000, -0.0001345200000000, 0.0001946600000000 ] - [ -0.0005374000000000, -0.0000727300000000, -0.0001532900000000 ] - [ 0.0018761300000000, -0.0037616900000000, 0.0016299900000000 ] - [ 0.0005712300000000, 0.0003141000000000, 0.0003601300000000 ] - [ -0.0005860900000000, 0.0000653600000000, 0.0003524700000000 ] - [ 0.0003629500000000, 0.0007819300000000, -0.0001620700000000 ] - [ 0.0001058500000000, 0.0002097500000000, 0.0003624200000000 ] - [ -0.0009996400000000, -0.0023165300000000, -0.0002826500000000 ] - [ -0.0033991800000000, 0.0059524300000000, -0.0512447300000000 ] - [ -0.0002212100000000, 0.0000013500000000, 0.0003771400000000 ] - [ 0.0001030300000000, -0.0002012600000000, 0.0003893900000000 ] - [ 0.0021138300000000, 0.0002279400000000, -0.0002559000000000 ] - [ 0.0004718900000000, 0.0019782700000000, 0.0017286800000000 ] - [ 0.0002306600000000, -0.0002812400000000, -0.0008569900000000 ] - [ -0.0004933500000000, 0.0001188400000000, -0.0010794300000000 ] - [ -0.0031469600000000, -0.0008480300000000, 0.0017481200000000 ] - [ 0.0024040600000000, -0.0013500600000000, 0.0009860300000000 ] - [ 0.0001671400000000, 0.0002297200000000, -0.0008994300000000 ] - [ 0.0001454000000000, -0.0001502200000000, -0.0013810100000000 ] - [ 0.0000257300000000, -0.0000092000000000, -0.0009955100000000 ] - [ -0.0000173400000000, -0.0001009900000000, -0.0009911800000000 ] - [ -0.0016136500000000, 0.0006538600000000, 0.0012630700000000 ] - [ -0.0001288400000000, -0.0023004300000000, 0.0006424800000000 ] - [ 0.0020958700000000, 0.0019227500000000, 0.0011561800000000 ] - [ -0.0040837700000000, 0.0071668700000000, -0.0050874100000000 ] - [ -0.0001950100000000, -0.0000273800000000, -0.0009105300000000 ] - [ 0.0001022600000000, 0.0003866700000000, -0.0011265100000000 ] - [ -0.0067381500000000, -0.0023778100000000, -0.0062401500000000 ] - [ 0.0048821600000000, 0.0046216400000000, -0.0062583700000000 ] - [ 0.0000065700000000, -0.0002530500000000, -0.0008549700000000 ] - [ -0.0001091600000000, 0.0002039900000000, -0.0007336800000000 ] - [ -0.0000448300000000, -0.0003891100000000, -0.0002799800000000 ] - [ 0.0006970500000000, 0.0022292500000000, -0.0037422800000000 ] - [ -0.0004435400000000, -0.0002722200000000, -0.0010166500000000 ] - [ 0.0003606300000000, 0.0000863500000000, -0.0008966700000000 ] - [ -0.0001619400000000, -0.0007211700000000, 0.0003605200000000 ] - [ -0.0022103600000000, 0.0008888400000000, -0.0039275100000000 ] - [ 0.0004317000000000, -0.0002314700000000, 0.0002330800000000 ] - [ 0.0005528200000000, -0.0003477600000000, -0.0003259400000000 ] - [ 0.0002544000000000, -0.0003859700000000, -0.0009858100000000 ] - [ -0.0001490200000000, -0.0001588900000000, -0.0006406800000000 ] - [ 0.0002085800000000, -0.0000021500000000, -0.0006621700000000 ] - [ 0.0001570000000000, 0.0002452000000000, -0.0007485700000000 ] - [ 0.0003150300000000, 0.0003309100000000, -0.0005527800000000 ] - [ -0.0011438200000000, 0.0020324600000000, 0.0002953200000000 ] - [ -0.0003816400000000, -0.0001035500000000, -0.0009160900000000 ] - [ 0.0003682700000000, 0.0000902300000000, -0.0011102900000000 ] - [ -0.0004171400000000, 0.0000534200000000, -0.0003570600000000 ] - [ 0.0321889800000000, -0.0465890400000000, 0.0597401300000000 ] - [ 0.0021533100000000, 0.0030437800000000, 0.0050320900000000 ] - [ -0.0032896400000000, -0.0005381600000000, 0.0050247600000000 ] - [ -0.0002876800000000, -0.0000952000000000, -0.0007183400000000 ] - [ 0.0002286400000000, -0.0001783300000000, -0.0007194000000000 ] - [ 0.0000353600000000, 0.0002857300000000, -0.0007091200000000 ] - [ 0.0000376700000000, -0.0002837900000000, -0.0007240700000000 ] - [ 0.0003942300000000, 0.0004445700000000, 0.0017039700000000 ] - [ 0.0001709900000000, 0.0038367600000000, 0.0176443200000000 ] - [ 0.0002358800000000, 0.0001638600000000, -0.0007608600000000 ] - [ -0.0002659000000000, 0.0000987200000000, -0.0007753100000000 ] - [ -0.0009734200000000, -0.0004778300000000, 0.0017106200000000 ] - [ -0.0000457400000000, -0.0000567300000000, -0.0008582400000000 ] - [ 0.0005816700000000, 0.0012302500000000, 0.0017231100000000 ] - [ -0.0109512100000000, 0.0059381600000000, 0.0160133900000000 ] - [ 0.0000856300000000, -0.0000048700000000, -0.0008456600000000 ] - [ -0.0000412500000000, 0.0000816100000000, -0.0008629800000000 ] - [ -0.0007345800000000, -0.0004845700000000, 0.0016894500000000 ] - [ 0.0000994600000000, -0.0001546100000000, 0.0012248900000000 ] - [ -0.0003125500000000, -0.0013859500000000, 0.0002927700000000 ] - [ -0.0020833300000000, 0.0034178100000000, 0.0041871000000000 ] - [ -0.0006244700000000, -0.0000737800000000, 0.0016929600000000 ] - [ 0.0004343900000000, 0.0005369400000000, 0.0018091600000000 ] - [ 0.0013109600000000, -0.0002594100000000, 0.0003320500000000 ] - [ 0.0004215000000000, -0.0012875800000000, -0.0019793500000000 ] - [ -0.0000267600000000, -0.0000478700000000, 0.0014666400000000 ] - [ -0.0000032900000000, 0.0000407100000000, 0.0016108200000000 ] - [ -0.0021996800000000, -0.0003285600000000, -0.0049121400000000 ] - [ 0.0009575400000000, 0.0017847500000000, -0.0050605200000000 ] - [ 0.0000537300000000, -0.0000190400000000, 0.0014692400000000 ] - [ 0.0000081900000000, 0.0001407800000000, 0.0006164400000000 ] - [ -0.0016277200000000, 0.0026793300000000, 0.0030112900000000 ] - [ 0.0001258900000000, -0.0008809500000000, 0.0002500500000000 ] - [ 0.0002119400000000, -0.0003276400000000, 0.0020586500000000 ] - [ 0.0009013900000000, -0.0006809700000000, -0.0000904000000000 ] - [ -0.0000966500000000, 0.0000327600000000, 0.0011855800000000 ] - [ -0.0000042700000000, -0.0000819900000000, 0.0026126500000000 ] - [ -0.0091722600000000, 0.0154390400000000, -0.0251398300000000 ] - [ -0.0006148200000000, -0.0001481400000000, -0.0045112100000000 ] - [ -0.0000656300000000, 0.0001458500000000, 0.0027355600000000 ] - [ 0.0011647100000000, 0.0008517600000000, -0.0064338500000000 ] - [ 0.0001034600000000, -0.0000338600000000, 0.0017495100000000 ]- atom: 67 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003289900000000, 0.0000124100000000, 0.0002644900000000 ] - [ -0.0035935000000000, 0.0046347700000000, 0.0013554200000000 ] - [ 0.0001214400000000, 0.0015562100000000, -0.0004293100000000 ] - [ -0.0003291400000000, -0.0000428700000000, 0.0001677200000000 ] - [ 0.0000263400000000, -0.0000086500000000, 0.0000744200000000 ] - [ -0.0009233700000000, -0.0045938600000000, -0.0000872400000000 ] - [ 0.0037675200000000, -0.0014277800000000, 0.0008485800000000 ] - [ 0.0001272300000000, 0.0000401900000000, 0.0002177400000000 ] - [ -0.0003298500000000, 0.0001112200000000, -0.0001048900000000 ] - [ -0.0022845100000000, -0.0010412700000000, -0.0003223200000000 ] - [ -0.0004002700000000, 0.0019449600000000, 0.0000682700000000 ] - [ 0.0001469300000000, -0.0000706700000000, 0.0000666000000000 ] - [ 0.0944010700000000, 0.0748722900000000, 0.0108692200000000 ] - [ -0.0000562100000000, 0.0000687400000000, -0.0000035400000000 ] - [ 0.0000921000000000, 0.0000329900000000, -0.0000009600000000 ] - [ -0.0081888300000000, 0.0013370100000000, 0.0007935100000000 ] - [ 0.0010234100000000, -0.0021796200000000, 0.0003147900000000 ] - [ -0.0000236600000000, -0.0000996100000000, 0.0000008300000000 ] - [ -0.0002264700000000, -0.0000303700000000, -0.0001580000000000 ] - [ 0.0038044400000000, -0.0028648700000000, -0.0068365700000000 ] - [ -0.0031343100000000, -0.0020068200000000, 0.0015709300000000 ] - [ 0.0001397900000000, 0.0000729700000000, -0.0000097000000000 ] - [ -0.0000695300000000, -0.0000058800000000, -0.0001060000000000 ] - [ 0.0038514900000000, 0.0074565900000000, -0.0042498600000000 ] - [ 0.0002241300000000, -0.0006035700000000, 0.0001925900000000 ] - [ -0.0003130000000000, -0.0016197900000000, -0.0001381400000000 ] - [ 0.0009194400000000, 0.0010834200000000, 0.0003526000000000 ] - [ 0.0000265200000000, 0.0001403400000000, -0.0004091500000000 ] - [ 0.0001380500000000, 0.0000256900000000, -0.0001994400000000 ] - [ 0.0001318500000000, -0.0000364900000000, -0.0000763100000000 ] - [ -0.0001455400000000, 0.0000792800000000, -0.0001167100000000 ] - [ 0.0040374300000000, -0.0006270000000000, 0.0012719200000000 ] - [ 0.0002843500000000, -0.0014208500000000, 0.0018377400000000 ] - [ 0.0000440300000000, -0.0000569700000000, -0.0002272500000000 ] - [ 0.0000273100000000, -0.0002175600000000, -0.0000708000000000 ] - [ 0.0000318800000000, 0.0029413900000000, 0.0018837500000000 ] - [ -0.0007664300000000, 0.0004971000000000, -0.0010788900000000 ] - [ -0.0000236900000000, 0.0001177700000000, -0.0000160100000000 ] - [ 0.0004278100000000, -0.0000923200000000, 0.0000588100000000 ] - [ 0.0021889600000000, 0.0002608500000000, -0.0019072600000000 ] - [ 0.0008865100000000, -0.0020333500000000, 0.0020575200000000 ] - [ -0.0001174000000000, -0.0000644700000000, 0.0001041800000000 ] - [ -0.0000396600000000, -0.0000303100000000, 0.0000692700000000 ] - [ -0.0002674700000000, -0.0001501300000000, -0.0001262700000000 ] - [ 0.0000393600000000, 0.0001664300000000, -0.0002008900000000 ] - [ -0.0012999100000000, 0.0006493500000000, -0.0035870500000000 ] - [ 0.0018082700000000, 0.0010327000000000, 0.0013035900000000 ] - [ 0.0004622100000000, 0.0007876200000000, -0.0002560700000000 ] - [ -0.0024264700000000, -0.0010478800000000, 0.0021571800000000 ] - [ 0.0001620700000000, -0.0001303800000000, -0.0003075900000000 ] - [ -0.0000406700000000, -0.0001143800000000, 0.0001694100000000 ] - [ 0.0008267100000000, 0.0007728700000000, -0.0002135300000000 ] - [ -0.0013485200000000, -0.0012221700000000, -0.0008796300000000 ] - [ -0.0000457000000000, 0.0002040600000000, -0.0000465700000000 ] - [ -0.0000715800000000, -0.0000508700000000, 0.0000802400000000 ] - [ 0.0000531500000000, -0.0000688300000000, 0.0000857000000000 ] - [ 0.0000175600000000, 0.0001009100000000, 0.0000793400000000 ] - [ 0.0515912200000000, 0.0376376300000000, 0.0104336100000000 ] - [ 0.0052520100000000, -0.0021093400000000, -0.0006917400000000 ] - [ 0.0032680500000000, 0.0022387400000000, -0.0013110700000000 ] - [ -0.0152630300000000, 0.0014278900000000, 0.0003972800000000 ] - [ 0.0000478400000000, -0.0000903300000000, 0.0000779100000000 ] - [ -0.0000647100000000, 0.0000328800000000, 0.0000852500000000 ] - [ 0.0041858300000000, 0.0014148900000000, 0.0006358000000000 ] - [ -0.0006265300000000, -0.0010771000000000, -0.0000152800000000 ] - [ 0.0000725800000000, 0.0000897300000000, 0.0000802400000000 ] - [ -0.1569504900000000, -0.1314245300000000, -0.0019079500000000 ] - [ 0.0000464300000000, -0.0001184600000000, 0.0000041200000000 ] - [ -0.0001675500000000, -0.0000063800000000, 0.0000302200000000 ] - [ 0.0125170700000000, 0.0049247300000000, 0.0006152200000000 ] - [ -0.0034707200000000, 0.0042740600000000, 0.0012802200000000 ] - [ 0.0000606200000000, 0.0001286600000000, 0.0000190900000000 ] - [ 0.0021528100000000, 0.0001728700000000, -0.0013702600000000 ] - [ -0.0000497900000000, 0.0000693500000000, -0.0005312000000000 ] - [ 0.0001219100000000, 0.0003903800000000, 0.0006541600000000 ] - [ -0.0017687400000000, -0.0001429100000000, 0.0006532900000000 ] - [ 0.0003554100000000, -0.0001449700000000, 0.0002249600000000 ] - [ -0.0002184500000000, -0.0003762000000000, 0.0000974200000000 ] - [ 0.0000763000000000, -0.0000144900000000, -0.0001131100000000 ] - [ 0.0004452700000000, 0.0033391500000000, -0.0019385300000000 ] - [ 0.0017738500000000, 0.0039864600000000, 0.0020983900000000 ] - [ -0.0000809500000000, -0.0000088700000000, -0.0000575200000000 ] - [ 0.0000120100000000, 0.0000147600000000, -0.0001182300000000 ] - [ -0.0005137600000000, -0.0059607100000000, 0.0012928800000000 ] - [ -0.0019111500000000, -0.0006418500000000, 0.0009264300000000 ] - [ -0.0000291500000000, 0.0001205900000000, -0.0001274300000000 ] - [ -0.0003097200000000, -0.0000535200000000, -0.0004610400000000 ] - [ 0.0004605300000000, 0.0008264200000000, 0.0002329000000000 ] - [ 0.0002384500000000, -0.0000579900000000, 0.0003644800000000 ] - [ 0.0028235300000000, -0.0009991400000000, -0.0010187400000000 ] - [ -0.0127651800000000, -0.0004034500000000, -0.0075336300000000 ] - [ 0.0000409500000000, 0.0000718700000000, 0.0004237200000000 ] - [ -0.0001482600000000, -0.0000620800000000, 0.0004601400000000 ] - [ 0.0009718800000000, -0.0007530500000000, -0.0011472800000000 ] - [ 0.0001004800000000, 0.0000064300000000, -0.0005316600000000 ] - [ 0.0136205000000000, 0.0062373200000000, -0.0083634800000000 ]- atom: 67 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002936700000000, 0.0000435300000000, 0.0000124300000000 ] - [ 0.0035518700000000, -0.0045525700000000, -0.0010784300000000 ] - [ -0.0000949100000000, -0.0015718800000000, 0.0007004900000000 ] - [ 0.0002625600000000, 0.0000281700000000, 0.0001044900000000 ] - [ 0.0000190000000000, -0.0000472600000000, 0.0001980800000000 ] - [ 0.0008656500000000, 0.0045155000000000, 0.0003690500000000 ] - [ -0.0040132400000000, 0.0009548500000000, -0.0007617500000000 ] - [ 0.0001320600000000, -0.0004610300000000, -0.0001399200000000 ] - [ -0.0001888000000000, -0.0001132300000000, 0.0001808900000000 ] - [ 0.0028152500000000, 0.0010163800000000, 0.0003956100000000 ] - [ 0.0001241600000000, -0.0014901400000000, 0.0000090200000000 ] - [ 0.0001041100000000, 0.0005088300000000, 0.0000091100000000 ] - [ -0.0953077000000000, -0.0786397900000000, -0.0113713300000000 ] - [ -0.0000206000000000, 0.0000265900000000, -0.0000147000000000 ] - [ 0.0000249700000000, -0.0000150200000000, -0.0000174400000000 ] - [ 0.0080511200000000, -0.0013517800000000, -0.0008086000000000 ] - [ -0.0009952300000000, 0.0021454200000000, -0.0003396000000000 ] - [ -0.0000291700000000, 0.0000034400000000, -0.0000194600000000 ] - [ 0.0002338800000000, 0.0000351700000000, -0.0001068300000000 ] - [ -0.0038178600000000, 0.0028730900000000, 0.0065298700000000 ] - [ 0.0031558800000000, 0.0019823200000000, -0.0018067100000000 ] - [ -0.0001626700000000, -0.0000797900000000, -0.0002501200000000 ] - [ 0.0000715900000000, -0.0000007900000000, -0.0001552100000000 ] - [ -0.0038532100000000, -0.0074841600000000, 0.0039879400000000 ] - [ -0.0000458900000000, 0.0005149500000000, -0.0004188100000000 ] - [ 0.0002945300000000, 0.0018254200000000, -0.0000842300000000 ] - [ -0.0010935300000000, -0.0011917800000000, -0.0005857400000000 ] - [ 0.0001633700000000, -0.0000368700000000, 0.0001779500000000 ] - [ -0.0003091400000000, 0.0000532900000000, -0.0000269300000000 ] - [ -0.0001354300000000, -0.0001849700000000, -0.0001457200000000 ] - [ 0.0001456000000000, 0.0001326300000000, -0.0001199600000000 ] - [ -0.0042288600000000, 0.0007328100000000, -0.0015229500000000 ] - [ -0.0000830900000000, 0.0015453900000000, -0.0020786800000000 ] - [ -0.0002208000000000, -0.0000476700000000, -0.0000067800000000 ] - [ 0.0001595200000000, 0.0001096900000000, -0.0001568600000000 ] - [ -0.0000239200000000, -0.0031785900000000, -0.0021422400000000 ] - [ 0.0010250100000000, -0.0000639900000000, 0.0011010900000000 ] - [ -0.0002046300000000, 0.0002817500000000, 0.0000472200000000 ] - [ 0.0000703900000000, 0.0000890900000000, -0.0000291400000000 ] - [ -0.0026674300000000, -0.0002619200000000, 0.0019416800000000 ] - [ -0.0006359800000000, 0.0015859000000000, -0.0020015700000000 ] - [ -0.0001279100000000, -0.0003625300000000, -0.0000746100000000 ] - [ 0.0000119000000000, 0.0000899000000000, -0.0001123600000000 ] - [ 0.0002031400000000, 0.0000974600000000, 0.0000800300000000 ] - [ 0.0000143200000000, -0.0001525100000000, 0.0001524900000000 ] - [ 0.0012417300000000, -0.0006414300000000, 0.0035258400000000 ] - [ -0.0017795000000000, -0.0011032400000000, -0.0013395200000000 ] - [ -0.0004023900000000, -0.0007288500000000, 0.0002065600000000 ] - [ 0.0024372600000000, 0.0009906200000000, -0.0022129300000000 ] - [ -0.0000865400000000, 0.0001461900000000, 0.0002583800000000 ] - [ 0.0000102600000000, 0.0000537300000000, -0.0002109900000000 ] - [ -0.0008083200000000, -0.0006828400000000, 0.0001682000000000 ] - [ 0.0012831500000000, 0.0012235000000000, 0.0008358100000000 ] - [ 0.0000257500000000, -0.0001525800000000, -0.0000021500000000 ] - [ -0.0000678500000000, -0.0000296900000000, 0.0001364800000000 ] - [ 0.0000934700000000, 0.0000013600000000, 0.0001319200000000 ] - [ -0.0000214100000000, 0.0000698700000000, 0.0001378600000000 ] - [ -0.0523794600000000, -0.0385608400000000, -0.0103976700000000 ] - [ -0.0050955000000000, 0.0022073300000000, 0.0009032600000000 ] - [ -0.0034284400000000, -0.0022086500000000, 0.0015228300000000 ] - [ 0.0151261400000000, -0.0010177900000000, -0.0001290800000000 ] - [ -0.0000678700000000, -0.0000729200000000, 0.0001448600000000 ] - [ -0.0000685200000000, 0.0000756800000000, 0.0001448700000000 ] - [ -0.0040181300000000, -0.0014671100000000, -0.0004282900000000 ] - [ 0.0006123500000000, 0.0012391500000000, 0.0002134500000000 ] - [ 0.0000736000000000, -0.0000066900000000, 0.0001386500000000 ] - [ 0.1583171600000000, 0.1350121300000000, 0.0027808600000000 ] - [ 0.0000727900000000, -0.0001007600000000, 0.0000700000000000 ] - [ -0.0000796800000000, 0.0000128600000000, 0.0000528600000000 ] - [ -0.0121550000000000, -0.0048383300000000, -0.0005419300000000 ] - [ 0.0033299500000000, -0.0041261800000000, -0.0012011700000000 ] - [ 0.0000604400000000, 0.0000806200000000, 0.0000682800000000 ] - [ -0.0021901700000000, -0.0002457800000000, 0.0014640700000000 ] - [ 0.0000950500000000, -0.0001254800000000, 0.0006670900000000 ] - [ -0.0001965300000000, -0.0003817200000000, -0.0005107700000000 ] - [ 0.0018394300000000, 0.0001358000000000, -0.0005216500000000 ] - [ -0.0003818900000000, 0.0002156200000000, -0.0001027400000000 ] - [ 0.0002563400000000, 0.0004378600000000, 0.0000425200000000 ] - [ -0.0000677300000000, 0.0000283100000000, -0.0001151500000000 ] - [ -0.0001681900000000, -0.0034348900000000, 0.0017870100000000 ] - [ -0.0020370800000000, -0.0038367300000000, -0.0022297500000000 ] - [ 0.0000698100000000, 0.0000072700000000, -0.0001707500000000 ] - [ 0.0000044400000000, -0.0000348300000000, -0.0001157200000000 ] - [ 0.0004761300000000, 0.0059404700000000, -0.0015182100000000 ] - [ 0.0019027900000000, 0.0006427900000000, -0.0011686100000000 ] - [ 0.0000166600000000, -0.0001213400000000, -0.0001170000000000 ] - [ 0.0003100500000000, 0.0000519600000000, 0.0002210900000000 ] - [ -0.0004517200000000, -0.0008310200000000, -0.0004622100000000 ] - [ -0.0002346600000000, 0.0000560900000000, -0.0001687300000000 ] - [ -0.0027842800000000, 0.0010279900000000, 0.0012481400000000 ] - [ 0.0127959800000000, 0.0004082500000000, 0.0083122400000000 ] - [ -0.0000356300000000, -0.0000667900000000, 0.0002877000000000 ] - [ 0.0001466100000000, 0.0000590400000000, 0.0002245700000000 ] - [ -0.0009103300000000, 0.0006698600000000, 0.0017880400000000 ] - [ -0.0000969500000000, -0.0000105300000000, -0.0004532900000000 ] - [ -0.0135297700000000, -0.0058706500000000, 0.0070141400000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000916300000000, 0.0001587000000000, -0.0005659900000000 ] - [ 0.0032468700000000, -0.0049396900000000, -0.0004477000000000 ] - [ -0.0059013400000000, 0.0003420300000000, -0.0004477000000000 ] - [ 0.0000133200000000, -0.0000695700000000, -0.0001223300000000 ] - [ -0.0000669100000000, -0.0000232500000000, -0.0001223300000000 ] - [ 0.0019455400000000, 0.0033697700000000, 0.0005115800000000 ] - [ 0.0027404800000000, 0.0047466600000000, -0.0015402200000000 ] - [ 0.0003407800000000, -0.0003832500000000, -0.0002840500000000 ] - [ -0.0005022900000000, 0.0001035000000000, -0.0002840500000000 ] - [ -0.0001733800000000, -0.0002851300000000, 0.0002405400000000 ] - [ -0.0001602400000000, -0.0002927200000000, 0.0002405400000000 ] - [ 0.0001284100000000, 0.0002224100000000, -0.0001984500000000 ] - [ 0.0136233400000000, 0.0235963100000000, 0.0534503400000000 ] - [ 0.0000675500000000, -0.0001337000000000, -0.0004467100000000 ] - [ -0.0001495600000000, -0.0000083500000000, -0.0004467100000000 ] - [ 0.0009381700000000, 0.0000317000000000, 0.0002174600000000 ] - [ -0.0004416300000000, 0.0008283300000000, 0.0002174600000000 ] - [ 0.0000798700000000, 0.0001383400000000, -0.0004107900000000 ] - [ 0.0001617400000000, 0.0002801400000000, 0.0011499500000000 ] - [ -0.0062604900000000, 0.0026262600000000, 0.0059206500000000 ] - [ 0.0054046500000000, -0.0041086200000000, 0.0059206500000000 ] - [ -0.0001644600000000, 0.0000802900000000, 0.0007693500000000 ] - [ 0.0001517600000000, -0.0001022800000000, 0.0007693500000000 ] - [ -0.0048009800000000, -0.0083155500000000, 0.0047597400000000 ] - [ 0.0020721900000000, -0.0017858800000000, -0.0008542600000000 ] - [ 0.0000922500000000, 0.0023286000000000, -0.0002436200000000 ] - [ -0.0017721400000000, -0.0006107300000000, -0.0008209300000000 ] - [ -0.0002697200000000, -0.0001132600000000, 0.0009750200000000 ] - [ 0.0000132100000000, -0.0000276100000000, 0.0006921400000000 ] - [ 0.0001533800000000, -0.0000252800000000, 0.0006467600000000 ] - [ 0.0000367700000000, -0.0002902200000000, 0.0009750200000000 ] - [ -0.0025827100000000, 0.0009016300000000, -0.0008542600000000 ] - [ 0.0019705000000000, 0.0012441900000000, -0.0002436200000000 ] - [ -0.0000985800000000, 0.0001201900000000, 0.0006467600000000 ] - [ -0.0000305100000000, -0.0000023600000000, 0.0006921400000000 ] - [ 0.0003571600000000, -0.0018400800000000, -0.0008209300000000 ] - [ -0.0013249600000000, -0.0022949000000000, -0.0010517600000000 ] - [ -0.0002214500000000, 0.0003531600000000, 0.0008614900000000 ] - [ 0.0004165800000000, -0.0000152000000000, 0.0008614900000000 ] - [ -0.0000769500000000, -0.0000348500000000, -0.0001241100000000 ] - [ 0.0000083000000000, -0.0000840600000000, -0.0001241100000000 ] - [ -0.0000617900000000, -0.0001070200000000, 0.0009501200000000 ] - [ 0.0000069400000000, -0.0000921700000000, 0.0009522300000000 ] - [ -0.0001676100000000, 0.0000218000000000, 0.0010823700000000 ] - [ 0.0000051000000000, 0.0000596200000000, 0.0008587600000000 ] - [ -0.0033097000000000, -0.0012833000000000, 0.0051331200000000 ] - [ 0.0012767000000000, -0.0000588500000000, -0.0000327800000000 ] - [ 0.0001937200000000, 0.0016505800000000, -0.0006354400000000 ] - [ 0.0005434800000000, -0.0035079400000000, 0.0051331200000000 ] - [ -0.0000832900000000, -0.0000400800000000, 0.0009522300000000 ] - [ 0.0001026800000000, -0.0001342500000000, 0.0010823700000000 ] - [ 0.0013325900000000, 0.0009930600000000, -0.0006354400000000 ] - [ -0.0006893200000000, 0.0010762400000000, -0.0000327800000000 ] - [ 0.0000490800000000, 0.0000342300000000, 0.0008587600000000 ] - [ 0.0001031200000000, -0.0002869300000000, 0.0010083300000000 ] - [ 0.0001961200000000, 0.0002145600000000, 0.0010122600000000 ] - [ -0.0002915000000000, 0.0000385300000000, 0.0009957100000000 ] - [ 0.0053148700000000, 0.0031991000000000, -0.0158567400000000 ] - [ 0.0000445700000000, -0.0001081900000000, -0.0015416300000000 ] - [ 0.0011472400000000, 0.0000791200000000, -0.0015704300000000 ] - [ 0.0001130700000000, 0.0062023600000000, -0.0158567400000000 ] - [ -0.0003000500000000, -0.0000541600000000, 0.0010083300000000 ] - [ 0.0000877500000000, 0.0002771200000000, 0.0010122600000000 ] - [ -0.0005051000000000, 0.0010331000000000, -0.0015704300000000 ] - [ -0.0001159800000000, -0.0000154900000000, -0.0015416300000000 ] - [ 0.0001791200000000, -0.0002331900000000, 0.0009957100000000 ] - [ -0.0031275800000000, -0.0054171300000000, -0.0693426000000000 ] - [ 0.0000884000000000, -0.0001213000000000, 0.0010993000000000 ] - [ -0.0001492500000000, 0.0000159100000000, 0.0010993000000000 ] - [ -0.0016991800000000, 0.0003758800000000, -0.0055299400000000 ] - [ 0.0011751100000000, -0.0012835900000000, -0.0055299400000000 ] - [ 0.0000829900000000, 0.0001437300000000, 0.0010713900000000 ] - [ -0.0014320700000000, -0.0024804100000000, -0.0038642000000000 ] - [ -0.0008759300000000, 0.0001576400000000, -0.0018682500000000 ] - [ 0.0005744900000000, -0.0006797600000000, -0.0018682500000000 ] - [ 0.0013235700000000, 0.0003032900000000, -0.0007695300000000 ] - [ -0.0003991200000000, 0.0012978900000000, -0.0007695300000000 ] - [ -0.0000410500000000, -0.0000711100000000, -0.0013049200000000 ] - [ 0.0000000900000000, 0.0000001600000000, -0.0019757500000000 ] - [ -0.0021901200000000, 0.0009380000000000, 0.0054819800000000 ] - [ 0.0019073900000000, -0.0014277000000000, 0.0054819800000000 ] - [ -0.0000031600000000, 0.0000055300000000, -0.0018791600000000 ] - [ 0.0000063700000000, 0.0000000300000000, -0.0018791600000000 ] - [ -0.0000736500000000, -0.0001275600000000, 0.0033943000000000 ] - [ 0.0008255300000000, 0.0005326600000000, -0.0000091900000000 ] - [ -0.0000335600000000, -0.0000718300000000, -0.0011730400000000 ] - [ -0.0000454300000000, -0.0000649800000000, -0.0011730400000000 ] - [ 0.0000485300000000, 0.0009812600000000, -0.0000091900000000 ] - [ 0.0000505200000000, 0.0000875000000000, -0.0016163900000000 ] - [ -0.0023695500000000, -0.0041041800000000, 0.0037891200000000 ] - [ -0.0014027600000000, -0.0002517400000000, 0.0033855700000000 ] - [ -0.0000249200000000, 0.0001220100000000, -0.0021287700000000 ] - [ 0.0001181300000000, 0.0000394300000000, -0.0021287700000000 ] - [ 0.0004833700000000, -0.0013406900000000, 0.0033855700000000 ] - [ -0.0001056400000000, -0.0001829800000000, -0.0031563100000000 ] - [ -0.0069394500000000, -0.0120194800000000, 0.0259620500000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000589900000000, -0.0001021700000000, 0.0008410000000000 ] - [ -0.0033005900000000, 0.0050193800000000, 0.0007210300000000 ] - [ 0.0059972000000000, -0.0003487100000000, 0.0007210300000000 ] - [ -0.0000509600000000, 0.0000736500000000, 0.0003970000000000 ] - [ 0.0000892600000000, -0.0000073000000000, 0.0003970000000000 ] - [ -0.0020097000000000, -0.0034809000000000, -0.0002357700000000 ] - [ -0.0029722800000000, -0.0051481400000000, 0.0016040000000000 ] - [ -0.0001071800000000, -0.0000367200000000, 0.0003603500000000 ] - [ 0.0000217900000000, -0.0001111800000000, 0.0003603500000000 ] - [ 0.0006727000000000, 0.0002815000000000, -0.0001666300000000 ] - [ -0.0000925600000000, 0.0007233300000000, -0.0001666300000000 ] - [ 0.0001308000000000, 0.0002265500000000, 0.0002730000000000 ] - [ -0.0130669500000000, -0.0226326200000000, -0.0529672800000000 ] - [ -0.0001315500000000, 0.0002357600000000, 0.0004282100000000 ] - [ 0.0002699500000000, 0.0000039500000000, 0.0004282100000000 ] - [ -0.0010662000000000, -0.0000431200000000, -0.0002313000000000 ] - [ 0.0004957600000000, -0.0009449200000000, -0.0002313000000000 ] - [ -0.0001274800000000, -0.0002208000000000, 0.0003914900000000 ] - [ -0.0001511400000000, -0.0002617900000000, -0.0014001300000000 ] - [ 0.0063473200000000, -0.0026501700000000, -0.0062611600000000 ] - [ -0.0054687800000000, 0.0041718600000000, -0.0062611600000000 ] - [ 0.0001582200000000, -0.0000791800000000, -0.0010244100000000 ] - [ -0.0001476800000000, 0.0000974400000000, -0.0010244100000000 ] - [ 0.0048038600000000, 0.0083205300000000, -0.0050659200000000 ] - [ -0.0019166300000000, 0.0017003500000000, 0.0006682600000000 ] - [ -0.0000972200000000, -0.0021259000000000, 0.0000662700000000 ] - [ 0.0016053300000000, 0.0005174300000000, 0.0006353700000000 ] - [ 0.0004687100000000, 0.0002171500000000, -0.0011769200000000 ] - [ -0.0001970800000000, 0.0001373100000000, -0.0008923700000000 ] - [ -0.0001585400000000, -0.0001993400000000, -0.0008420000000000 ] - [ -0.0000462900000000, 0.0005144900000000, -0.0011769200000000 ] - [ 0.0024308600000000, -0.0008096800000000, 0.0006682600000000 ] - [ -0.0017924800000000, -0.0011471500000000, 0.0000662700000000 ] - [ -0.0000933700000000, -0.0002369700000000, -0.0008420000000000 ] - [ 0.0002174500000000, -0.0001020200000000, -0.0008923700000000 ] - [ -0.0003545500000000, 0.0016489700000000, 0.0006353700000000 ] - [ 0.0015886400000000, 0.0027516000000000, 0.0010620600000000 ] - [ -0.0000541200000000, 0.0001234400000000, -0.0008344100000000 ] - [ 0.0001339600000000, 0.0000148500000000, -0.0008344100000000 ] - [ -0.0004600100000000, 0.0000352100000000, 0.0001359200000000 ] - [ 0.0002605000000000, -0.0003807800000000, 0.0001359200000000 ] - [ -0.0002150300000000, -0.0003724400000000, -0.0009288200000000 ] - [ -0.0000573300000000, 0.0001170100000000, -0.0010064000000000 ] - [ 0.0001619900000000, -0.0000810200000000, -0.0011346400000000 ] - [ 0.0000388400000000, -0.0000133200000000, -0.0009116300000000 ] - [ 0.0032127900000000, 0.0012377600000000, -0.0051129300000000 ] - [ -0.0012073700000000, 0.0000300500000000, -0.0000240400000000 ] - [ -0.0001995800000000, -0.0015701100000000, 0.0005773400000000 ] - [ -0.0005344700000000, 0.0034012400000000, -0.0051129300000000 ] - [ 0.0001300000000000, 0.0000088600000000, -0.0010064000000000 ] - [ -0.0001511600000000, 0.0000997700000000, -0.0011346400000000 ] - [ -0.0012599700000000, -0.0009579000000000, 0.0005773400000000 ] - [ 0.0006297100000000, -0.0010305900000000, -0.0000240400000000 ] - [ -0.0000309500000000, 0.0000269800000000, -0.0009116300000000 ] - [ -0.0002368500000000, 0.0001949600000000, -0.0007907000000000 ] - [ -0.0000516400000000, -0.0002899900000000, -0.0007970900000000 ] - [ 0.0002961800000000, 0.0001278900000000, -0.0007796800000000 ] - [ -0.0050099500000000, -0.0031806500000000, 0.0161795800000000 ] - [ 0.0001138000000000, 0.0001779300000000, 0.0017562300000000 ] - [ -0.0012798600000000, 0.0000048400000000, 0.0017892800000000 ] - [ -0.0002495500000000, -0.0059290700000000, 0.0161795800000000 ] - [ 0.0002872600000000, -0.0001076400000000, -0.0007907000000000 ] - [ -0.0002253200000000, -0.0001897200000000, -0.0007970900000000 ] - [ 0.0006441200000000, -0.0011059700000000, 0.0017892800000000 ] - [ 0.0000971900000000, 0.0001875200000000, 0.0017562300000000 ] - [ -0.0000373400000000, 0.0003204400000000, -0.0007796800000000 ] - [ 0.0015480200000000, 0.0026812400000000, 0.0691354800000000 ] - [ 0.0000317300000000, -0.0000838200000000, -0.0010380400000000 ] - [ -0.0000884500000000, -0.0000144300000000, -0.0010380400000000 ] - [ 0.0019480000000000, -0.0003890500000000, 0.0056144900000000 ] - [ -0.0013109300000000, 0.0014924900000000, 0.0056144900000000 ] - [ 0.0000323200000000, 0.0000559800000000, -0.0009951500000000 ] - [ 0.0014183800000000, 0.0024567100000000, 0.0039993400000000 ] - [ 0.0009037300000000, -0.0002150400000000, 0.0020034300000000 ] - [ -0.0006380900000000, 0.0006751300000000, 0.0020034300000000 ] - [ -0.0012590900000000, -0.0003053600000000, 0.0008904000000000 ] - [ 0.0003651000000000, -0.0012430800000000, 0.0008904000000000 ] - [ 0.0000775000000000, 0.0001342300000000, 0.0014420200000000 ] - [ 0.0000086200000000, 0.0000149200000000, 0.0017371900000000 ] - [ 0.0022192600000000, -0.0009254400000000, -0.0056727900000000 ] - [ -0.0019110900000000, 0.0014592200000000, -0.0056727900000000 ] - [ -0.0000195300000000, -0.0000074800000000, 0.0016342500000000 ] - [ 0.0000032800000000, -0.0000206500000000, 0.0016342500000000 ] - [ 0.0000412200000000, 0.0000713900000000, -0.0035882900000000 ] - [ -0.0008234600000000, -0.0005308800000000, -0.0002298000000000 ] - [ 0.0000285300000000, 0.0000832500000000, 0.0009154300000000 ] - [ 0.0000578300000000, 0.0000663300000000, 0.0009154300000000 ] - [ -0.0000480300000000, -0.0009785800000000, -0.0002298000000000 ] - [ -0.0000524100000000, -0.0000907700000000, 0.0018429500000000 ] - [ 0.0024371900000000, 0.0042213300000000, -0.0033081000000000 ] - [ 0.0013167300000000, 0.0002747500000000, -0.0028279600000000 ] - [ 0.0000273600000000, -0.0001263200000000, 0.0027557300000000 ] - [ -0.0001230700000000, -0.0000394600000000, 0.0027557300000000 ] - [ -0.0004204300000000, 0.0012776900000000, -0.0028279600000000 ] - [ 0.0000937100000000, 0.0001623100000000, 0.0021794300000000 ] - [ 0.0075005900000000, 0.0129914000000000, -0.0275658200000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000892700000000, 0.0000177600000000, 0.0001421900000000 ] - [ 0.0221882000000000, -0.0012107700000000, 0.0041355000000000 ] - [ -0.0035104800000000, -0.0157058300000000, -0.0031263500000000 ] - [ 0.0000592900000000, -0.0000206400000000, 0.0001375200000000 ] - [ 0.0000787200000000, -0.0000170600000000, 0.0001394400000000 ] - [ -0.0044272600000000, 0.0137657000000000, -0.0021145800000000 ] - [ -0.0004958900000000, -0.0002371000000000, 0.0000298600000000 ] - [ 0.0122947200000000, -0.0005561900000000, -0.0030031300000000 ] - [ 0.0024611100000000, -0.0058994700000000, 0.0015901900000000 ] - [ 0.0004438000000000, 0.0000843500000000, 0.0000502000000000 ] - [ 0.0000170100000000, 0.0000887200000000, 0.0000304600000000 ] - [ 0.0019488900000000, 0.0050484500000000, 0.0009667100000000 ] - [ -0.0064495500000000, 0.0004549100000000, -0.0002750700000000 ] - [ 0.0005973200000000, -0.0000581500000000, -0.0006856000000000 ] - [ -0.0000020500000000, -0.0003737900000000, 0.0003834400000000 ] - [ 0.0015165400000000, -0.0008972100000000, -0.0000893700000000 ] - [ 0.0014994500000000, 0.0010412500000000, -0.0001013300000000 ] - [ 0.0000441400000000, 0.0003942600000000, 0.0003472100000000 ] - [ 0.0000865700000000, -0.0000165700000000, -0.0001107300000000 ] - [ 0.0038343100000000, -0.0009715100000000, -0.0011479400000000 ] - [ 0.0086481400000000, 0.0007233500000000, 0.0009797200000000 ] - [ -0.0000320900000000, -0.0000568500000000, -0.0000972000000000 ] - [ 0.0000154200000000, -0.0000202500000000, -0.0001103700000000 ] - [ -0.0005728200000000, -0.0059824800000000, 0.0006589500000000 ] - [ -0.0005748300000000, 0.0060898700000000, 0.0002195300000000 ] - [ 0.0020421400000000, 0.0026455600000000, -0.0016487400000000 ] - [ 0.0073280000000000, -0.0007773200000000, 0.0005491300000000 ] - [ 0.0001767600000000, 0.0000528300000000, -0.0001242100000000 ] - [ -0.0001832200000000, 0.0000877800000000, -0.0001228100000000 ] - [ -0.0000897000000000, -0.0001652200000000, -0.0001211100000000 ] - [ 0.0000621700000000, 0.0001485500000000, -0.0000872200000000 ] - [ -0.0111336000000000, -0.0000069100000000, -0.0002590800000000 ] - [ 0.0032933700000000, 0.0039260400000000, 0.0013296500000000 ] - [ -0.0001013500000000, -0.0000482900000000, -0.0000996200000000 ] - [ 0.0001037100000000, -0.0000043800000000, -0.0000819500000000 ] - [ 0.0032341000000000, -0.0044462000000000, 0.0010146500000000 ] - [ 0.0003296200000000, 0.0002424700000000, 0.0001422800000000 ] - [ -0.0057008400000000, 0.0022037000000000, 0.0006935100000000 ] - [ -0.0017333900000000, 0.0028653800000000, -0.0007636900000000 ] - [ -0.0004163100000000, 0.0000282100000000, 0.0001163700000000 ] - [ -0.0000524200000000, -0.0000320100000000, -0.0001433800000000 ] - [ 0.0028175800000000, -0.0014589500000000, -0.0013218500000000 ] - [ 0.0002843900000000, 0.0030992000000000, -0.0001538200000000 ] - [ 0.0042035300000000, 0.0003705900000000, -0.0015716000000000 ] - [ 0.0008694200000000, -0.0025269700000000, 0.0002102300000000 ] - [ 0.0001837000000000, -0.0000026000000000, 0.0000903700000000 ] - [ -0.0001456200000000, -0.0001593500000000, -0.0001345600000000 ] - [ -0.0001040500000000, -0.0000183700000000, 0.0000405600000000 ] - [ 0.0002187100000000, -0.0000255100000000, -0.0002192700000000 ] - [ -0.0054720100000000, -0.0019136500000000, 0.0007903000000000 ] - [ 0.0036488500000000, -0.0002693100000000, 0.0008205900000000 ] - [ 0.0000094200000000, -0.0000982200000000, -0.0000050100000000 ] - [ 0.0000292500000000, 0.0001346800000000, 0.0000106300000000 ] - [ -0.0014497000000000, -0.0022143500000000, -0.0008899800000000 ] - [ -0.0001632100000000, 0.0001866900000000, -0.0000059900000000 ] - [ 0.0001088800000000, 0.0002107900000000, 0.0007775700000000 ] - [ 0.0001534700000000, -0.0000784000000000, -0.0001638200000000 ] - [ 0.0025059200000000, -0.0002501000000000, 0.0040589600000000 ] - [ -0.0020060300000000, 0.0014575500000000, 0.0013896200000000 ] - [ -0.0020299400000000, -0.0015696000000000, 0.0014393000000000 ] - [ 0.0024444900000000, -0.0002882200000000, -0.0018031400000000 ] - [ -0.0005901400000000, -0.0000601200000000, 0.0002792000000000 ] - [ -0.0000015600000000, 0.0001200200000000, -0.0003408100000000 ] - [ 0.0003726700000000, 0.0011142000000000, -0.0002188300000000 ] - [ -0.0010019700000000, 0.0007197700000000, -0.0007915200000000 ] - [ 0.0001311000000000, -0.0000744700000000, -0.0002880000000000 ] - [ 0.0020962300000000, 0.0000774800000000, -0.0013901100000000 ] - [ 0.0000011400000000, -0.0003780700000000, 0.0009223300000000 ] - [ 0.0003116900000000, 0.0002143200000000, -0.0002450800000000 ] - [ -0.0008474000000000, -0.0006137200000000, -0.0008701600000000 ] - [ 0.0002875400000000, -0.0009734500000000, -0.0003462000000000 ] - [ -0.0001624300000000, -0.0002798900000000, 0.0000984900000000 ] - [ -0.0742841600000000, 0.0053521000000000, -0.0015248600000000 ] - [ 0.0000610100000000, -0.0000214400000000, 0.0000252700000000 ] - [ -0.0000608200000000, -0.0000352900000000, 0.0000882600000000 ] - [ 0.0050457000000000, 0.0016926800000000, -0.0000504900000000 ] - [ 0.0041126100000000, -0.0011522400000000, -0.0000817300000000 ] - [ 0.0000182700000000, 0.0000861000000000, 0.0000821800000000 ] - [ -0.0036756600000000, 0.0000623000000000, 0.0002804100000000 ] - [ 0.0010343800000000, -0.0001374400000000, 0.0016623800000000 ] - [ -0.0002831800000000, -0.0009178600000000, -0.0010665700000000 ] - [ 0.0007982900000000, 0.0004223400000000, 0.0000231700000000 ] - [ 0.0007581900000000, -0.0005214600000000, -0.0000855100000000 ] - [ -0.0004505400000000, 0.0008435300000000, -0.0009598500000000 ] - [ 0.0001510200000000, 0.0000136500000000, -0.0003130800000000 ] - [ -0.0009216000000000, -0.0107874000000000, -0.0041924900000000 ] - [ 0.0183070400000000, 0.0007132800000000, 0.0084407600000000 ] - [ -0.0000525700000000, -0.0000981800000000, -0.0000220600000000 ] - [ -0.0014891600000000, 0.0055026700000000, -0.0032020600000000 ] - [ -0.0000830000000000, 0.0001814200000000, 0.0003232000000000 ] - [ 0.0140389200000000, 0.0007669200000000, -0.0093379300000000 ] - [ -0.0002385500000000, -0.0003475900000000, 0.0002451700000000 ] - [ 0.0003498400000000, 0.0000316200000000, 0.0005171400000000 ] - [ -0.0028733000000000, -0.0093029200000000, 0.0049922600000000 ] - [ -0.0003073400000000, 0.0003195500000000, -0.0006598900000000 ] - [ -0.0033977600000000, 0.0104767800000000, 0.0053049500000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001252700000000, 0.0000347600000000, 0.0001369200000000 ] - [ -0.0219466600000000, 0.0012278300000000, -0.0037317100000000 ] - [ 0.0036471700000000, 0.0157822400000000, 0.0034259500000000 ] - [ -0.0001119800000000, 0.0000067600000000, 0.0001396500000000 ] - [ -0.0000418600000000, -0.0000307600000000, 0.0001370800000000 ] - [ 0.0044610600000000, -0.0138760400000000, 0.0023976000000000 ] - [ 0.0002407100000000, -0.0002194100000000, 0.0000441000000000 ] - [ -0.0120298100000000, 0.0001140500000000, 0.0030063200000000 ] - [ -0.0029058000000000, 0.0058416200000000, -0.0015355000000000 ] - [ 0.0000743600000000, -0.0000989100000000, 0.0000243000000000 ] - [ -0.0002719000000000, 0.0003646500000000, 0.0000447900000000 ] - [ -0.0016622600000000, -0.0045596600000000, -0.0009117200000000 ] - [ 0.0064967000000000, -0.0003384900000000, 0.0002172400000000 ] - [ -0.0006820000000000, 0.0001662300000000, 0.0006691900000000 ] - [ 0.0001247800000000, 0.0003769000000000, -0.0003955900000000 ] - [ -0.0016367600000000, 0.0008994000000000, 0.0000717900000000 ] - [ -0.0014549300000000, -0.0011387600000000, 0.0000799500000000 ] - [ -0.0000974500000000, -0.0004977700000000, -0.0003591400000000 ] - [ -0.0000968800000000, -0.0000125500000000, -0.0001589400000000 ] - [ -0.0033856600000000, 0.0010508200000000, 0.0010367300000000 ] - [ -0.0087036800000000, -0.0007134700000000, -0.0012464300000000 ] - [ 0.0000474900000000, 0.0000499900000000, -0.0001750600000000 ] - [ -0.0000328300000000, 0.0000556700000000, -0.0001566800000000 ] - [ 0.0005597100000000, 0.0059755000000000, -0.0009282300000000 ] - [ 0.0007697600000000, -0.0062374000000000, -0.0004180300000000 ] - [ -0.0016627400000000, -0.0024799400000000, 0.0015552200000000 ] - [ -0.0075695700000000, 0.0006575400000000, -0.0007478000000000 ] - [ 0.0000612000000000, 0.0000573400000000, -0.0000799400000000 ] - [ -0.0000186600000000, 0.0000331500000000, -0.0000753000000000 ] - [ 0.0000676800000000, -0.0001068500000000, -0.0000729500000000 ] - [ -0.0000814300000000, 0.0001149900000000, -0.0001135900000000 ] - [ 0.0108707300000000, 0.0001206900000000, 0.0000503800000000 ] - [ -0.0034395400000000, -0.0036109900000000, -0.0014066000000000 ] - [ -0.0001021900000000, -0.0000944500000000, -0.0001093100000000 ] - [ 0.0001430300000000, -0.0001062600000000, -0.0001148400000000 ] - [ -0.0035397200000000, 0.0040364100000000, -0.0011179500000000 ] - [ -0.0000725000000000, 0.0001949900000000, -0.0001182400000000 ] - [ 0.0054801000000000, -0.0017843600000000, -0.0006522200000000 ] - [ 0.0022069300000000, -0.0028668600000000, 0.0008011400000000 ] - [ -0.0000825200000000, -0.0000332600000000, -0.0000948300000000 ] - [ 0.0003060700000000, -0.0003994400000000, 0.0001664300000000 ] - [ -0.0031212500000000, 0.0009480900000000, 0.0012630700000000 ] - [ -0.0003217400000000, -0.0030345100000000, 0.0001051300000000 ] - [ -0.0039775700000000, -0.0004352500000000, 0.0012167800000000 ] - [ -0.0008138900000000, 0.0025058400000000, -0.0002572300000000 ] - [ -0.0002450600000000, 0.0000046400000000, -0.0001373900000000 ] - [ 0.0001877100000000, 0.0001073500000000, 0.0000827700000000 ] - [ 0.0001367600000000, 0.0000810000000000, -0.0000890900000000 ] - [ -0.0001966000000000, -0.0000317400000000, 0.0001712600000000 ] - [ 0.0055433400000000, 0.0019147200000000, -0.0008197700000000 ] - [ -0.0037501300000000, 0.0003368300000000, -0.0009880200000000 ] - [ 0.0000172600000000, 0.0001623600000000, -0.0000443000000000 ] - [ -0.0000953100000000, -0.0001339200000000, -0.0000595200000000 ] - [ 0.0014114700000000, 0.0022638600000000, 0.0008493300000000 ] - [ 0.0000408700000000, -0.0003057100000000, 0.0002318700000000 ] - [ 0.0000612100000000, -0.0002446200000000, -0.0005495100000000 ] - [ -0.0002074100000000, 0.0002455200000000, 0.0003849500000000 ] - [ -0.0024892600000000, 0.0000831900000000, -0.0038481100000000 ] - [ 0.0021351100000000, -0.0013526600000000, -0.0011697300000000 ] - [ 0.0018441800000000, 0.0016122300000000, -0.0012262900000000 ] - [ -0.0026108000000000, 0.0002472500000000, 0.0020464000000000 ] - [ 0.0005332100000000, -0.0001032400000000, -0.0000437700000000 ] - [ -0.0001227200000000, 0.0000140800000000, 0.0005729000000000 ] - [ -0.0002451000000000, -0.0012440000000000, 0.0004503200000000 ] - [ 0.0010609900000000, -0.0005407900000000, 0.0010032300000000 ] - [ 0.0000423900000000, 0.0001164900000000, 0.0005115200000000 ] - [ -0.0022395900000000, -0.0003331200000000, 0.0014544400000000 ] - [ 0.0001439800000000, 0.0001258900000000, -0.0008674800000000 ] - [ -0.0006017600000000, -0.0002067200000000, 0.0003073100000000 ] - [ 0.0011289200000000, 0.0006018900000000, 0.0009341000000000 ] - [ -0.0004382400000000, 0.0012380000000000, 0.0004078600000000 ] - [ 0.0003108600000000, 0.0005334100000000, -0.0000355200000000 ] - [ 0.0739503900000000, -0.0054215300000000, 0.0015196700000000 ] - [ -0.0000164300000000, -0.0000373200000000, 0.0000768800000000 ] - [ -0.0000151400000000, 0.0000420300000000, 0.0000178100000000 ] - [ -0.0049481300000000, -0.0016538800000000, 0.0001285100000000 ] - [ -0.0041356600000000, 0.0011831400000000, 0.0001532500000000 ] - [ 0.0000193300000000, -0.0000178100000000, 0.0000296800000000 ] - [ 0.0036700000000000, -0.0000392300000000, -0.0004633000000000 ] - [ -0.0010489700000000, 0.0001575700000000, -0.0018756700000000 ] - [ 0.0003061800000000, 0.0009126200000000, 0.0008461100000000 ] - [ -0.0008169700000000, -0.0004103700000000, -0.0002468600000000 ] - [ -0.0007364800000000, 0.0004852600000000, -0.0001353300000000 ] - [ 0.0004553800000000, -0.0008611100000000, 0.0007304200000000 ] - [ -0.0001507100000000, -0.0000149500000000, 0.0000984500000000 ] - [ 0.0008542700000000, 0.0107771600000000, 0.0039511400000000 ] - [ -0.0184356600000000, -0.0007251000000000, -0.0088061000000000 ] - [ 0.0000538400000000, 0.0001068500000000, -0.0001895300000000 ] - [ 0.0014404500000000, -0.0055021500000000, 0.0033919100000000 ] - [ 0.0000844800000000, -0.0001791100000000, -0.0001258900000000 ] - [ -0.0141051500000000, -0.0007710200000000, 0.0101317100000000 ] - [ 0.0002421600000000, 0.0003557100000000, 0.0004256800000000 ] - [ -0.0003470600000000, -0.0000282800000000, 0.0001150900000000 ] - [ 0.0028499100000000, 0.0092772400000000, -0.0043230500000000 ] - [ 0.0003083400000000, -0.0003293200000000, -0.0003162000000000 ] - [ 0.0033464100000000, -0.0104386200000000, -0.0062760400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002191800000000, 0.0003796200000000, 0.0009993000000000 ] - [ 0.0066751600000000, -0.0016409100000000, -0.0024133300000000 ] - [ -0.0047586500000000, 0.0049604000000000, -0.0024133300000000 ] - [ -0.0003751500000000, 0.0000065900000000, 0.0007798100000000 ] - [ 0.0001932800000000, -0.0003215900000000, 0.0007798100000000 ] - [ -0.0023226700000000, -0.0040229900000000, -0.0014759100000000 ] - [ -0.0001285200000000, -0.0002226100000000, 0.0009545500000000 ] - [ -0.0108639800000000, -0.0000439700000000, 0.0009090300000000 ] - [ 0.0053939100000000, -0.0094304700000000, 0.0009090300000000 ] - [ 0.0002959200000000, -0.0000375800000000, 0.0003746700000000 ] - [ -0.0001805000000000, 0.0002374900000000, 0.0003746700000000 ] - [ 0.0045163800000000, 0.0078226000000000, -0.0000713800000000 ] - [ 0.0003949400000000, 0.0006840600000000, 0.0084488700000000 ] - [ -0.0010148600000000, 0.0003906800000000, 0.0007254700000000 ] - [ 0.0008457700000000, -0.0006835500000000, 0.0007254700000000 ] - [ 0.0000873400000000, 0.0000477800000000, 0.0001191700000000 ] - [ -0.0000022900000000, 0.0000995300000000, 0.0001191700000000 ] - [ 0.0000678200000000, 0.0001174700000000, 0.0005416200000000 ] - [ -0.0002896400000000, -0.0005016700000000, -0.0017989200000000 ] - [ -0.0008708800000000, 0.0011157900000000, 0.0053424300000000 ] - [ 0.0014017500000000, -0.0001963100000000, 0.0053424300000000 ] - [ 0.0006570900000000, 0.0000231200000000, -0.0016476000000000 ] - [ -0.0003085200000000, 0.0005806100000000, -0.0016476000000000 ] - [ 0.0002830300000000, 0.0004902100000000, 0.0015043100000000 ] - [ 0.0014499100000000, -0.0018414600000000, 0.0028521500000000 ] - [ -0.0013652300000000, 0.0010343400000000, 0.0055891700000000 ] - [ 0.0003464600000000, 0.0013388500000000, 0.0055105100000000 ] - [ 0.0002348800000000, 0.0000181700000000, -0.0018361500000000 ] - [ -0.0001854600000000, 0.0002155400000000, -0.0017179700000000 ] - [ -0.0001486600000000, -0.0002416300000000, -0.0017135800000000 ] - [ -0.0001017100000000, 0.0002125000000000, -0.0018361500000000 ] - [ -0.0023197100000000, 0.0003349300000000, 0.0028521500000000 ] - [ 0.0015783800000000, -0.0006651600000000, 0.0055891700000000 ] - [ -0.0001349300000000, -0.0002495600000000, -0.0017135800000000 ] - [ 0.0002793900000000, -0.0000528500000000, -0.0017179700000000 ] - [ 0.0009862500000000, 0.0009694700000000, 0.0055105100000000 ] - [ 0.0002267100000000, 0.0003926700000000, -0.0018636000000000 ] - [ 0.0034869800000000, -0.0026905800000000, 0.0012941900000000 ] - [ -0.0040736000000000, 0.0016745200000000, 0.0012941900000000 ] - [ -0.0001777300000000, 0.0000026700000000, -0.0014016200000000 ] - [ 0.0000911800000000, -0.0001525900000000, -0.0014016200000000 ] - [ -0.0009632800000000, -0.0016684600000000, 0.0049026900000000 ] - [ 0.0004427300000000, 0.0048076400000000, 0.0016572400000000 ] - [ -0.0028243500000000, -0.0005817800000000, 0.0107312700000000 ] - [ 0.0007073600000000, -0.0037100000000000, 0.0020760500000000 ] - [ 0.0002479200000000, -0.0001542400000000, -0.0019274600000000 ] - [ -0.0001444500000000, 0.0000804800000000, -0.0014408700000000 ] - [ 0.0000555700000000, -0.0001924500000000, -0.0014690300000000 ] - [ -0.0002575400000000, 0.0001375800000000, -0.0019274600000000 ] - [ 0.0039421700000000, 0.0027872400000000, 0.0016572400000000 ] - [ 0.0009083400000000, -0.0027368400000000, 0.0107312700000000 ] - [ -0.0001944500000000, -0.0000481000000000, -0.0014690300000000 ] - [ 0.0001419300000000, -0.0000848600000000, -0.0014408700000000 ] - [ -0.0035666400000000, -0.0012424100000000, 0.0020760500000000 ] - [ -0.0005105300000000, 0.0006282400000000, -0.0010371700000000 ] - [ 0.0005120900000000, -0.0007292600000000, -0.0016178600000000 ] - [ 0.0004346400000000, -0.0005013000000000, -0.0015061800000000 ] - [ 0.0030213900000000, 0.0000131500000000, -0.0039922800000000 ] - [ 0.0005192100000000, -0.0003379100000000, -0.0001325500000000 ] - [ 0.0003912200000000, 0.0004410100000000, -0.0000970700000000 ] - [ -0.0014993100000000, 0.0026231800000000, -0.0039922800000000 ] - [ 0.0007993300000000, -0.0001280100000000, -0.0010371700000000 ] - [ -0.0008876000000000, 0.0000788500000000, -0.0016178600000000 ] - [ 0.0001863200000000, 0.0005593100000000, -0.0000970700000000 ] - [ -0.0005522400000000, 0.0002806900000000, -0.0001325500000000 ] - [ -0.0006514600000000, 0.0001257600000000, -0.0015061800000000 ] - [ -0.0015094100000000, -0.0026143800000000, -0.0038867900000000 ] - [ 0.0006784100000000, 0.0001842800000000, -0.0018958800000000 ] - [ -0.0001796100000000, 0.0006796700000000, -0.0018958800000000 ] - [ -0.0005868800000000, -0.0002463600000000, -0.0007690200000000 ] - [ 0.0000800900000000, -0.0006314300000000, -0.0007690200000000 ] - [ 0.0000504500000000, 0.0000873900000000, -0.0013283300000000 ] - [ -0.0016125700000000, -0.0027930600000000, -0.0633418500000000 ] - [ 0.0000525000000000, -0.0000223600000000, 0.0029689100000000 ] - [ -0.0000456200000000, 0.0000342800000000, 0.0029689100000000 ] - [ 0.0002553300000000, -0.0000167000000000, -0.0068692900000000 ] - [ -0.0001421200000000, 0.0002127700000000, -0.0068692900000000 ] - [ -0.0000038000000000, -0.0000065800000000, 0.0029707200000000 ] - [ 0.0003905300000000, 0.0006764200000000, 0.0105299700000000 ] - [ 0.0018201100000000, -0.0000560500000000, 0.0023717900000000 ] - [ -0.0009585900000000, 0.0015482400000000, 0.0023717900000000 ] - [ -0.0001555000000000, -0.0000933900000000, 0.0015129500000000 ] - [ -0.0000031200000000, -0.0001813600000000, 0.0015129500000000 ] - [ -0.0009565300000000, -0.0016567600000000, 0.0023604500000000 ] - [ -0.0003038000000000, 0.0000042500000000, 0.0022043400000000 ] - [ -0.0049850600000000, 0.0098918300000000, -0.0036026000000000 ] - [ 0.0110591100000000, 0.0006287200000000, -0.0036026000000000 ] - [ 0.0001555800000000, -0.0002609700000000, 0.0022043400000000 ] - [ -0.0042046600000000, -0.0072826900000000, 0.0025406500000000 ] - [ 0.0003492000000000, 0.0006048300000000, 0.0025325200000000 ] - [ -0.0094528900000000, -0.0004203900000000, 0.0002930700000000 ] - [ -0.0001728800000000, 0.0003322500000000, 0.0045592700000000 ] - [ 0.0003741800000000, 0.0000164000000000, 0.0045592700000000 ] - [ 0.0043623800000000, -0.0083966300000000, 0.0002930700000000 ] - [ -0.0001892300000000, -0.0003277600000000, 0.0038734300000000 ] - [ 0.0054870900000000, 0.0095039100000000, 0.0020397300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001758600000000, -0.0003046000000000, -0.0007213800000000 ] - [ -0.0067722600000000, 0.0016929600000000, 0.0026701200000000 ] - [ 0.0048522700000000, -0.0050184700000000, 0.0026701200000000 ] - [ 0.0003227300000000, 0.0000057900000000, -0.0005066500000000 ] - [ -0.0001563500000000, 0.0002823900000000, -0.0005066500000000 ] - [ 0.0022975700000000, 0.0039795100000000, 0.0017372200000000 ] - [ -0.0001252500000000, -0.0002169400000000, -0.0008730500000000 ] - [ 0.0111855600000000, -0.0003818800000000, -0.0008680900000000 ] - [ -0.0059235000000000, 0.0094960400000000, -0.0008680900000000 ] - [ 0.0002244400000000, 0.0000277400000000, -0.0002971200000000 ] - [ -0.0000881900000000, 0.0002082400000000, -0.0002971200000000 ] - [ -0.0042758900000000, -0.0074060600000000, 0.0001241400000000 ] - [ -0.0003518000000000, -0.0006093300000000, -0.0083324900000000 ] - [ 0.0009646600000000, -0.0002947700000000, -0.0007495300000000 ] - [ -0.0007376100000000, 0.0006880300000000, -0.0007495300000000 ] - [ -0.0001651700000000, -0.0000575300000000, -0.0001510500000000 ] - [ 0.0000327600000000, -0.0001718100000000, -0.0001510500000000 ] - [ -0.0001198800000000, -0.0002076400000000, -0.0005640400000000 ] - [ 0.0003150100000000, 0.0005456100000000, 0.0015653600000000 ] - [ 0.0009681400000000, -0.0010201600000000, -0.0055345000000000 ] - [ -0.0013675500000000, 0.0003283500000000, -0.0055345000000000 ] - [ -0.0006801300000000, -0.0000243700000000, 0.0014046900000000 ] - [ 0.0003189600000000, -0.0006011900000000, 0.0014046900000000 ] - [ -0.0003480100000000, -0.0006027600000000, -0.0017300200000000 ] - [ -0.0013111000000000, 0.0018125000000000, -0.0030959800000000 ] - [ 0.0014039200000000, -0.0009161900000000, -0.0057942900000000 ] - [ -0.0004946600000000, -0.0015301200000000, -0.0057225600000000 ] - [ -0.0000833100000000, 0.0000846900000000, 0.0016109200000000 ] - [ 0.0000286000000000, -0.0001550500000000, 0.0014951000000000 ] - [ 0.0001753600000000, 0.0000730300000000, 0.0014982700000000 ] - [ 0.0001149900000000, -0.0000298000000000, 0.0016109200000000 ] - [ 0.0022252200000000, -0.0002292000000000, -0.0030959800000000 ] - [ -0.0014954000000000, 0.0007577400000000, -0.0057942900000000 ] - [ -0.0000244300000000, 0.0001883800000000, 0.0014982700000000 ] - [ -0.0001485800000000, -0.0000527500000000, 0.0014951000000000 ] - [ -0.0010777900000000, -0.0011934500000000, -0.0057225600000000 ] - [ 0.0000500000000000, 0.0000866100000000, 0.0019139600000000 ] - [ -0.0037822200000000, 0.0031633300000000, -0.0012561600000000 ] - [ 0.0046306300000000, -0.0016938400000000, -0.0012561600000000 ] - [ -0.0003400500000000, -0.0000045200000000, 0.0014484400000000 ] - [ 0.0001661100000000, -0.0002967500000000, 0.0014484400000000 ] - [ 0.0005916400000000, 0.0010247600000000, -0.0051484300000000 ] - [ -0.0004600200000000, -0.0047838000000000, -0.0017090800000000 ] - [ 0.0031735700000000, 0.0005142400000000, -0.0112677400000000 ] - [ -0.0006571000000000, 0.0037527400000000, -0.0021373100000000 ] - [ -0.0002919000000000, 0.0001273500000000, 0.0018927300000000 ] - [ 0.0001923200000000, -0.0001188500000000, 0.0014139800000000 ] - [ -0.0000272200000000, 0.0002509200000000, 0.0014385400000000 ] - [ 0.0002562400000000, -0.0001891200000000, 0.0018927300000000 ] - [ -0.0039128900000000, -0.0027902900000000, -0.0017090800000000 ] - [ -0.0011414400000000, 0.0030055100000000, -0.0112677400000000 ] - [ 0.0002309200000000, 0.0001018900000000, 0.0014385400000000 ] - [ -0.0001990900000000, 0.0001071200000000, 0.0014139800000000 ] - [ 0.0035785200000000, 0.0013073000000000, -0.0021373100000000 ] - [ 0.0003849400000000, -0.0007179200000000, 0.0012298600000000 ] - [ -0.0003828900000000, 0.0006469300000000, 0.0018202800000000 ] - [ -0.0004379100000000, 0.0006703300000000, 0.0017009300000000 ] - [ -0.0029783600000000, -0.0001810000000000, 0.0041766100000000 ] - [ -0.0003642100000000, 0.0004041000000000, 0.0003356800000000 ] - [ -0.0005420600000000, -0.0003665100000000, 0.0003108700000000 ] - [ 0.0013324300000000, -0.0026698300000000, 0.0041766100000000 ] - [ -0.0008142000000000, -0.0000256000000000, 0.0012298600000000 ] - [ 0.0007517000000000, -0.0000081300000000, 0.0018202800000000 ] - [ -0.0000463800000000, -0.0006526900000000, 0.0003108700000000 ] - [ 0.0005320600000000, -0.0001133600000000, 0.0003356800000000 ] - [ 0.0007994800000000, -0.0000440800000000, 0.0017009300000000 ] - [ 0.0013702900000000, 0.0023734000000000, 0.0039443600000000 ] - [ -0.0005740700000000, -0.0003751800000000, 0.0019727200000000 ] - [ -0.0000378800000000, -0.0006847500000000, 0.0019727200000000 ] - [ 0.0008250400000000, 0.0002440900000000, 0.0008688100000000 ] - [ -0.0002011400000000, 0.0008365500000000, 0.0008688100000000 ] - [ 0.0000686600000000, 0.0001189200000000, 0.0013996600000000 ] - [ 0.0014395300000000, 0.0024933400000000, 0.0646279700000000 ] - [ -0.0000108000000000, -0.0000534100000000, -0.0028564000000000 ] - [ -0.0000408600000000, -0.0000360500000000, -0.0028564000000000 ] - [ -0.0001686300000000, 0.0000160300000000, 0.0070031500000000 ] - [ 0.0000982000000000, -0.0001380200000000, 0.0070031500000000 ] - [ 0.0000486500000000, 0.0000842700000000, -0.0028579100000000 ] - [ -0.0003829200000000, -0.0006632300000000, -0.0108564200000000 ] - [ -0.0018233600000000, 0.0000826600000000, -0.0025827900000000 ] - [ 0.0009832600000000, -0.0015377500000000, -0.0025827900000000 ] - [ 0.0001167500000000, 0.0000906300000000, -0.0017282600000000 ] - [ 0.0000201100000000, 0.0001464300000000, -0.0017282600000000 ] - [ 0.0009327100000000, 0.0016155000000000, -0.0025745000000000 ] - [ 0.0003060700000000, -0.0000078100000000, -0.0024164300000000 ] - [ 0.0049937000000000, -0.0099280200000000, 0.0034626100000000 ] - [ -0.0110947700000000, -0.0006393300000000, 0.0034626100000000 ] - [ -0.0001598000000000, 0.0002611600000000, -0.0024164300000000 ] - [ 0.0042352500000000, 0.0073356700000000, -0.0023495400000000 ] - [ -0.0003487300000000, -0.0006040200000000, -0.0023321900000000 ] - [ 0.0094005300000000, 0.0004385100000000, 0.0003179200000000 ] - [ 0.0001704600000000, -0.0003393900000000, -0.0038771000000000 ] - [ -0.0003791500000000, -0.0000220800000000, -0.0038771000000000 ] - [ -0.0043205100000000, 0.0083603500000000, 0.0003179200000000 ] - [ 0.0001775400000000, 0.0003075000000000, -0.0048681700000000 ] - [ -0.0054442700000000, -0.0094297600000000, -0.0031468600000000 ]- atom: 79 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0054006200000000, -0.0003170100000000, -0.0001180400000000 ] - [ 0.0008879900000000, 0.0001350900000000, 0.0009291700000000 ] - [ -0.0000038500000000, -0.0005721700000000, -0.0002175000000000 ] - [ 0.0014768600000000, -0.0010890800000000, 0.0000363000000000 ] - [ 0.0016678100000000, 0.0008511700000000, 0.0000783000000000 ] - [ -0.0001998800000000, 0.0004678100000000, -0.0002414300000000 ] - [ -0.0005192100000000, -0.0002023500000000, 0.0000290600000000 ] - [ 0.0112998800000000, 0.0000428200000000, 0.0024204200000000 ] - [ 0.0016749400000000, -0.0050702400000000, -0.0010805900000000 ] - [ 0.0003872000000000, 0.0001035500000000, 0.0000469200000000 ] - [ 0.0000440800000000, 0.0001540500000000, 0.0000305800000000 ] - [ 0.0027105700000000, 0.0063222000000000, -0.0017430400000000 ] - [ -0.0001128400000000, 0.0000672700000000, -0.0000045300000000 ] - [ 0.0196464300000000, 0.0013000100000000, -0.0044189400000000 ] - [ -0.0050861200000000, -0.0136537900000000, 0.0009720100000000 ] - [ 0.0000021500000000, -0.0000424400000000, -0.0000100200000000 ] - [ 0.0001128600000000, -0.0000123600000000, -0.0000130800000000 ] - [ -0.0049204900000000, 0.0154143300000000, 0.0020686300000000 ] - [ 0.0022077800000000, -0.0000128100000000, 0.0018656100000000 ] - [ -0.0000584500000000, -0.0001929300000000, -0.0007942300000000 ] - [ 0.0002074200000000, 0.0001364600000000, 0.0001046300000000 ] - [ -0.0010235300000000, -0.0005980700000000, 0.0007969400000000 ] - [ 0.0002002600000000, -0.0011700000000000, 0.0001799200000000 ] - [ -0.0000941300000000, -0.0002996700000000, -0.0000320900000000 ] - [ -0.0001263500000000, 0.0003951100000000, -0.0001851100000000 ] - [ -0.0001621100000000, 0.0003136500000000, -0.0010287700000000 ] - [ 0.0003675900000000, -0.0002579500000000, 0.0001132200000000 ] - [ 0.0024205500000000, 0.0001949200000000, -0.0030033600000000 ] - [ -0.0018346500000000, 0.0014248300000000, -0.0013838200000000 ] - [ -0.0017883500000000, -0.0013506100000000, -0.0013559900000000 ] - [ 0.0018428100000000, 0.0001139100000000, 0.0014338500000000 ] - [ -0.0010369400000000, 0.0000179200000000, -0.0000381000000000 ] - [ 0.0002386700000000, 0.0003260400000000, 0.0005019100000000 ] - [ 0.0001886200000000, 0.0010197100000000, 0.0003017400000000 ] - [ -0.0009485300000000, 0.0005534700000000, 0.0008425700000000 ] - [ 0.0001602500000000, -0.0003165400000000, 0.0005440900000000 ] - [ 0.0003650800000000, 0.0002367700000000, -0.0000616000000000 ] - [ -0.0047473500000000, 0.0025060900000000, -0.0008101100000000 ] - [ -0.0012549500000000, 0.0019863100000000, 0.0008122100000000 ] - [ -0.0003549100000000, 0.0000785100000000, -0.0000407500000000 ] - [ -0.0000747400000000, -0.0001153900000000, 0.0001032400000000 ] - [ 0.0042007400000000, 0.0005691700000000, -0.0018296100000000 ] - [ 0.0007456900000000, 0.0024796000000000, -0.0002433100000000 ] - [ 0.0025270100000000, -0.0004528800000000, -0.0009244100000000 ] - [ 0.0002744400000000, -0.0030196800000000, 0.0001089800000000 ] - [ 0.0001915000000000, -0.0000396100000000, -0.0001220700000000 ] - [ -0.0001824000000000, -0.0001629600000000, 0.0001114400000000 ] - [ -0.0000933300000000, -0.0000254800000000, -0.0001130400000000 ] - [ 0.0002252600000000, -0.0000302500000000, 0.0002179600000000 ] - [ -0.0046680700000000, -0.0023095600000000, -0.0008175700000000 ] - [ 0.0035567400000000, 0.0007645800000000, 0.0007428900000000 ] - [ 0.0000911900000000, -0.0001057400000000, -0.0000721100000000 ] - [ -0.0000405300000000, 0.0001213800000000, -0.0000518400000000 ] - [ -0.0019418800000000, -0.0025705700000000, 0.0007033000000000 ] - [ -0.0006229700000000, 0.0058583600000000, -0.0002979200000000 ] - [ 0.0020249600000000, 0.0010618200000000, 0.0020509200000000 ] - [ 0.0087006400000000, -0.0005309700000000, -0.0006944800000000 ] - [ 0.0000998700000000, -0.0000815000000000, 0.0001444900000000 ] - [ -0.0000323300000000, 0.0001096600000000, 0.0001621800000000 ] - [ -0.0001907600000000, -0.0000457700000000, 0.0001675800000000 ] - [ 0.0000013300000000, -0.0000184000000000, 0.0000850100000000 ] - [ -0.0108607000000000, -0.0000578400000000, 0.0014280700000000 ] - [ 0.0043294500000000, 0.0044870100000000, -0.0008907800000000 ] - [ 0.0000838700000000, -0.0000224400000000, 0.0000910500000000 ] - [ -0.0000250000000000, 0.0001300200000000, 0.0000612300000000 ] - [ 0.0038429400000000, -0.0044822600000000, -0.0013281100000000 ] - [ -0.0000006100000000, -0.0001390300000000, 0.0000353400000000 ] - [ 0.0005165200000000, -0.0030599300000000, 0.0021934500000000 ] - [ 0.0072880200000000, 0.0007196700000000, -0.0002727800000000 ] - [ 0.0001122100000000, -0.0000460800000000, 0.0000238800000000 ] - [ -0.0000743600000000, 0.0000913700000000, 0.0000329300000000 ] - [ -0.0004325500000000, -0.0058384800000000, 0.0000937300000000 ] - [ -0.0036951100000000, 0.0000192000000000, 0.0004226500000000 ] - [ 0.0010627800000000, 0.0001178000000000, -0.0017689600000000 ] - [ -0.0005822900000000, -0.0007693100000000, 0.0009113300000000 ] - [ 0.0007377900000000, 0.0004766500000000, 0.0002022000000000 ] - [ 0.0007287500000000, -0.0003538500000000, 0.0000372200000000 ] - [ -0.0004290700000000, 0.0008866900000000, 0.0010109900000000 ] - [ -0.0619748000000000, -0.0050527300000000, -0.0001596100000000 ] - [ 0.0000702600000000, 0.0000098100000000, -0.0000832800000000 ] - [ 0.0000055800000000, -0.0000484100000000, -0.0001259900000000 ] - [ 0.0043727000000000, 0.0007623700000000, -0.0001766000000000 ] - [ 0.0051638300000000, -0.0012191800000000, -0.0002450400000000 ] - [ -0.0000410500000000, 0.0000248600000000, -0.0001300300000000 ] - [ 0.0002454600000000, -0.0000179300000000, 0.0002852400000000 ] - [ -0.0012596200000000, -0.0058052500000000, 0.0033858400000000 ] - [ 0.0087877200000000, -0.0003260200000000, -0.0067225100000000 ] - [ -0.0000581500000000, -0.0001994400000000, -0.0003509500000000 ] - [ -0.0004004200000000, 0.0110691600000000, 0.0042476400000000 ] - [ -0.0000387700000000, 0.0001120100000000, 0.0000036700000000 ] - [ 0.0002838300000000, -0.0000261200000000, 0.0000086700000000 ] - [ -0.0024697500000000, -0.0103343900000000, -0.0052645800000000 ] - [ 0.0142344300000000, -0.0007873900000000, 0.0109914200000000 ] - [ -0.0002708900000000, -0.0003149300000000, 0.0005181600000000 ] - [ -0.0022691600000000, 0.0091790000000000, -0.0050163000000000 ] - [ -0.0002127700000000, 0.0003555700000000, -0.0004077700000000 ]- atom: 79 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0054435900000000, 0.0003523000000000, 0.0004255200000000 ] - [ -0.0009258500000000, -0.0000994300000000, -0.0006599900000000 ] - [ 0.0000492200000000, 0.0005704600000000, 0.0004820200000000 ] - [ -0.0015210200000000, 0.0010886200000000, 0.0002352600000000 ] - [ -0.0016264600000000, -0.0008902500000000, 0.0001936300000000 ] - [ 0.0001640200000000, -0.0005352600000000, 0.0005095900000000 ] - [ 0.0002563400000000, -0.0002411400000000, 0.0000440000000000 ] - [ -0.0110096600000000, -0.0004652100000000, -0.0022829900000000 ] - [ -0.0021305800000000, 0.0050100600000000, 0.0011732900000000 ] - [ 0.0001393100000000, -0.0001122300000000, 0.0000251800000000 ] - [ -0.0002948900000000, 0.0002942400000000, 0.0000401500000000 ] - [ -0.0024010600000000, -0.0058193200000000, 0.0018344900000000 ] - [ 0.0001553400000000, 0.0000386300000000, -0.0000128200000000 ] - [ -0.0195054500000000, -0.0011580400000000, 0.0043044900000000 ] - [ 0.0052755600000000, 0.0136792200000000, -0.0009885200000000 ] - [ -0.0001198500000000, 0.0000326300000000, -0.0000093200000000 ] - [ -0.0000689800000000, -0.0000846200000000, -0.0000077600000000 ] - [ 0.0049341100000000, -0.0155750500000000, -0.0020982700000000 ] - [ -0.0021941200000000, -0.0000012900000000, -0.0021444100000000 ] - [ 0.0000638100000000, 0.0001861000000000, 0.0005261700000000 ] - [ -0.0002199700000000, -0.0001281600000000, -0.0003688300000000 ] - [ 0.0010307200000000, 0.0005896000000000, -0.0010635300000000 ] - [ -0.0002022800000000, 0.0011892300000000, -0.0004362200000000 ] - [ 0.0000798700000000, 0.0002797500000000, -0.0002221700000000 ] - [ 0.0003193300000000, -0.0005028300000000, -0.0000238100000000 ] - [ 0.0001763600000000, -0.0000754400000000, 0.0008123300000000 ] - [ -0.0005868000000000, 0.0001402100000000, -0.0003359200000000 ] - [ -0.0022233800000000, -0.0000926900000000, 0.0027789500000000 ] - [ 0.0016464700000000, -0.0013294200000000, 0.0011751400000000 ] - [ 0.0017752700000000, 0.0011034600000000, 0.0011634400000000 ] - [ -0.0018384600000000, 0.0001155000000000, -0.0016525800000000 ] - [ 0.0008355100000000, 0.0000896800000000, -0.0001837600000000 ] - [ -0.0000353200000000, -0.0001866100000000, -0.0007102000000000 ] - [ -0.0003803600000000, -0.0011451700000000, -0.0005247700000000 ] - [ 0.0011731400000000, -0.0006578200000000, -0.0010447800000000 ] - [ -0.0001604500000000, 0.0000785000000000, -0.0007678200000000 ] - [ -0.0001011200000000, 0.0002256800000000, 0.0000952000000000 ] - [ 0.0044982600000000, -0.0020684100000000, 0.0008169000000000 ] - [ 0.0017486900000000, -0.0019888500000000, -0.0007957900000000 ] - [ -0.0001739100000000, -0.0000795000000000, 0.0000729400000000 ] - [ 0.0003361200000000, -0.0003243100000000, -0.0000692900000000 ] - [ -0.0044998300000000, -0.0011165900000000, 0.0019756200000000 ] - [ -0.0007794000000000, -0.0024168700000000, 0.0001873900000000 ] - [ -0.0023398300000000, 0.0004164500000000, 0.0011033400000000 ] - [ -0.0002279400000000, 0.0030039100000000, -0.0001634100000000 ] - [ -0.0002421000000000, 0.0000196300000000, 0.0000798600000000 ] - [ 0.0002401100000000, 0.0001337000000000, -0.0001519000000000 ] - [ 0.0001405100000000, 0.0000885700000000, 0.0000696200000000 ] - [ -0.0002208300000000, -0.0000233400000000, -0.0002624300000000 ] - [ 0.0047294500000000, 0.0023067600000000, 0.0007499000000000 ] - [ -0.0036281800000000, -0.0007244100000000, -0.0007030600000000 ] - [ -0.0000405900000000, 0.0001440600000000, 0.0000278700000000 ] - [ -0.0000187900000000, -0.0001131000000000, 0.0000091400000000 ] - [ 0.0018915200000000, 0.0026191600000000, -0.0007697900000000 ] - [ 0.0005011000000000, -0.0059725700000000, 0.0005167600000000 ] - [ -0.0014919100000000, -0.0011814600000000, -0.0019545800000000 ] - [ -0.0087651600000000, 0.0007098200000000, 0.0009089100000000 ] - [ -0.0000698700000000, -0.0000893600000000, 0.0000679300000000 ] - [ 0.0001576300000000, 0.0000022800000000, 0.0000579000000000 ] - [ 0.0000049900000000, 0.0000694900000000, 0.0000544300000000 ] - [ -0.0001787800000000, -0.0000196300000000, 0.0001435800000000 ] - [ 0.0107688400000000, -0.0001051800000000, -0.0011896400000000 ] - [ -0.0047372500000000, -0.0041812100000000, 0.0009825200000000 ] - [ 0.0000312200000000, -0.0001200300000000, 0.0001420400000000 ] - [ 0.0000763700000000, 0.0000384800000000, 0.0001490600000000 ] - [ -0.0039936100000000, 0.0043738000000000, 0.0014136600000000 ] - [ -0.0001456400000000, -0.0001072800000000, 0.0000479700000000 ] - [ -0.0000899000000000, 0.0028970400000000, -0.0022115900000000 ] - [ -0.0075727300000000, -0.0007278400000000, 0.0003285900000000 ] - [ 0.0001673500000000, 0.0000392600000000, 0.0000570100000000 ] - [ -0.0000777100000000, 0.0001619900000000, 0.0000433000000000 ] - [ 0.0005603800000000, 0.0060717700000000, -0.0000099700000000 ] - [ 0.0036449400000000, -0.0000881600000000, -0.0003412100000000 ] - [ -0.0010280100000000, -0.0001722600000000, 0.0018866900000000 ] - [ 0.0005179000000000, 0.0007615200000000, -0.0007785800000000 ] - [ -0.0006735400000000, -0.0004703500000000, -0.0000798500000000 ] - [ -0.0007632400000000, 0.0004147600000000, 0.0000798900000000 ] - [ 0.0004792700000000, -0.0008167000000000, -0.0008754300000000 ] - [ 0.0616464000000000, 0.0050587600000000, 0.0001454000000000 ] - [ -0.0000763100000000, 0.0000083000000000, -0.0001669100000000 ] - [ 0.0000179200000000, 0.0000439700000000, -0.0001152500000000 ] - [ -0.0043815500000000, -0.0007221800000000, -0.0000477000000000 ] - [ -0.0051438600000000, 0.0011680300000000, 0.0000256000000000 ] - [ 0.0000411800000000, -0.0000359200000000, -0.0001166600000000 ] - [ -0.0002356900000000, 0.0000132800000000, -0.0005290900000000 ] - [ 0.0012082600000000, 0.0058083200000000, -0.0036303800000000 ] - [ -0.0087870700000000, 0.0003221500000000, 0.0065403400000000 ] - [ 0.0000566900000000, 0.0002043600000000, 0.0001083400000000 ] - [ 0.0003388300000000, -0.0110429100000000, -0.0040204600000000 ] - [ 0.0000303400000000, -0.0001078100000000, 0.0001964400000000 ] - [ -0.0002750000000000, 0.0000319400000000, 0.0006773200000000 ] - [ 0.0024181000000000, 0.0102972400000000, 0.0059151900000000 ] - [ -0.0143073600000000, 0.0007919100000000, -0.0104617400000000 ] - [ 0.0002903300000000, 0.0003200600000000, 0.0001437900000000 ] - [ 0.0022260800000000, -0.0091471200000000, 0.0040320000000000 ] - [ 0.0002248800000000, -0.0003413200000000, -0.0005929700000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004244400000000, 0.0007351600000000, 0.0075336800000000 ] - [ 0.0004621300000000, 0.0003626800000000, 0.0007551600000000 ] - [ 0.0000830300000000, 0.0005815600000000, 0.0007551600000000 ] - [ 0.0000769000000000, 0.0000254100000000, 0.0003089100000000 ] - [ -0.0000164400000000, 0.0000793100000000, 0.0003089100000000 ] - [ -0.0006468600000000, -0.0011204000000000, 0.0009662400000000 ] - [ -0.0001382700000000, -0.0002395000000000, 0.0009465500000000 ] - [ 0.0100797000000000, -0.0000866600000000, 0.0002383100000000 ] - [ -0.0051149000000000, 0.0086859400000000, 0.0002383100000000 ] - [ 0.0003053900000000, -0.0000393800000000, 0.0004194800000000 ] - [ -0.0001868000000000, 0.0002447900000000, 0.0004194800000000 ] - [ -0.0060186300000000, -0.0104245700000000, 0.0013043100000000 ] - [ 0.0002311900000000, 0.0004004400000000, 0.0008906300000000 ] - [ -0.0056038800000000, -0.0016495900000000, -0.0018345500000000 ] - [ 0.0013733500000000, -0.0056779000000000, -0.0018345500000000 ] - [ -0.0004139900000000, 0.0000035300000000, 0.0006754000000000 ] - [ 0.0002100600000000, -0.0003567600000000, 0.0006754000000000 ] - [ 0.0038691000000000, 0.0067014800000000, -0.0025871000000000 ] - [ 0.0013151300000000, 0.0022778700000000, -0.0042826600000000 ] - [ -0.0003173400000000, -0.0008320200000000, -0.0018544300000000 ] - [ -0.0005618800000000, -0.0006908400000000, -0.0018544300000000 ] - [ 0.0005349200000000, 0.0001687800000000, -0.0003563000000000 ] - [ -0.0001213000000000, 0.0005476500000000, -0.0003563000000000 ] - [ 0.0005031500000000, 0.0008714800000000, -0.0013760400000000 ] - [ 0.0002000700000000, -0.0003020300000000, -0.0014470000000000 ] - [ -0.0005000800000000, 0.0005450800000000, -0.0019370300000000 ] - [ -0.0001926600000000, 0.0007199600000000, -0.0020616800000000 ] - [ -0.0023677000000000, 0.0001131100000000, -0.0039712700000000 ] - [ -0.0006218200000000, 0.0005044200000000, -0.0009181100000000 ] - [ -0.0004861100000000, -0.0005608900000000, -0.0009241500000000 ] - [ 0.0012818000000000, -0.0019939300000000, -0.0039712700000000 ] - [ -0.0003616000000000, 0.0000222500000000, -0.0014470000000000 ] - [ 0.0007221000000000, -0.0001605400000000, -0.0019370300000000 ] - [ -0.0002426900000000, -0.0007014300000000, -0.0009241500000000 ] - [ 0.0007477500000000, -0.0002863100000000, -0.0009181100000000 ] - [ 0.0007198300000000, 0.0001931300000000, -0.0020616800000000 ] - [ 0.0000141300000000, 0.0000244800000000, -0.0019627700000000 ] - [ -0.0036606600000000, 0.0029081400000000, 0.0023787700000000 ] - [ 0.0043488600000000, -0.0017161500000000, 0.0023787700000000 ] - [ -0.0002879700000000, -0.0000200100000000, -0.0015207900000000 ] - [ 0.0001266600000000, -0.0002594000000000, -0.0015207900000000 ] - [ -0.0029945200000000, -0.0051866600000000, 0.0146375600000000 ] - [ -0.0008527400000000, -0.0041540800000000, 0.0019649500000000 ] - [ 0.0004628600000000, -0.0007130000000000, 0.0075097700000000 ] - [ -0.0004059300000000, 0.0053457300000000, 0.0014455300000000 ] - [ 0.0000489500000000, 0.0002055200000000, -0.0019698500000000 ] - [ -0.0001148800000000, 0.0001951900000000, -0.0015476000000000 ] - [ -0.0000550000000000, -0.0001710400000000, -0.0015202500000000 ] - [ 0.0001535100000000, 0.0001451500000000, -0.0019698500000000 ] - [ -0.0031711700000000, -0.0028155300000000, 0.0019649500000000 ] - [ -0.0008489000000000, 0.0000443500000000, 0.0075097700000000 ] - [ -0.0001206300000000, -0.0001331500000000, -0.0015202500000000 ] - [ 0.0002264900000000, -0.0000019000000000, -0.0015476000000000 ] - [ 0.0048325000000000, 0.0023213200000000, 0.0014455300000000 ] - [ -0.0003777900000000, 0.0012302800000000, 0.0019602500000000 ] - [ 0.0018773900000000, 0.0005347400000000, 0.0050287300000000 ] - [ -0.0008849500000000, -0.0017347900000000, 0.0048783400000000 ] - [ -0.0004658300000000, -0.0001363500000000, -0.0016394700000000 ] - [ 0.0004076500000000, -0.0003870700000000, -0.0014980000000000 ] - [ 0.0001768400000000, 0.0005128400000000, -0.0014908200000000 ] - [ 0.0001148300000000, -0.0004716000000000, -0.0016394700000000 ] - [ 0.0012543500000000, 0.0002879600000000, 0.0019602500000000 ] - [ -0.0004755900000000, 0.0018932400000000, 0.0050287300000000 ] - [ 0.0003557200000000, 0.0004095700000000, -0.0014908200000000 ] - [ -0.0005390400000000, 0.0001595000000000, -0.0014980000000000 ] - [ -0.0010599000000000, -0.0016337800000000, 0.0048783400000000 ] - [ -0.0000591400000000, -0.0001024300000000, -0.0018355300000000 ] - [ 0.0019590600000000, 0.0013347800000000, 0.0055841500000000 ] - [ 0.0001764200000000, 0.0023639800000000, 0.0055841500000000 ] - [ 0.0000708400000000, -0.0000327800000000, -0.0017256000000000 ] - [ -0.0000638100000000, 0.0000449600000000, -0.0017256000000000 ] - [ -0.0013523500000000, -0.0023423400000000, 0.0035227800000000 ] - [ 0.0003540500000000, 0.0006132300000000, 0.0108074500000000 ] - [ -0.0017385000000000, -0.0001226600000000, 0.0025528800000000 ] - [ 0.0007630200000000, -0.0015669200000000, 0.0025528800000000 ] - [ -0.0001188100000000, -0.0000678500000000, 0.0016684100000000 ] - [ 0.0000006400000000, -0.0001368200000000, 0.0016684100000000 ] - [ 0.0008659800000000, 0.0014999200000000, 0.0025402300000000 ] - [ -0.0000870100000000, -0.0001507000000000, -0.0677066000000000 ] - [ -0.0000384200000000, 0.0000159800000000, 0.0031017500000000 ] - [ 0.0000330500000000, -0.0000252800000000, 0.0031017500000000 ] - [ 0.0002003900000000, -0.0000454800000000, -0.0077440100000000 ] - [ -0.0001395900000000, 0.0001508000000000, -0.0077440100000000 ] - [ 0.0000069200000000, 0.0000119900000000, 0.0031067900000000 ] - [ 0.0006221900000000, 0.0000019600000000, 0.0023587100000000 ] - [ 0.0047246300000000, -0.0071292100000000, 0.0015528500000000 ] - [ -0.0085363900000000, 0.0005270500000000, 0.0015528500000000 ] - [ -0.0003094000000000, 0.0005398100000000, 0.0023587100000000 ] - [ 0.0052076300000000, 0.0090198800000000, -0.0046619300000000 ] - [ -0.0001305700000000, -0.0002261500000000, 0.0026163400000000 ] - [ -0.0003820600000000, 0.0000222500000000, 0.0048443500000000 ] - [ -0.0053252800000000, 0.0084183300000000, 0.0027874100000000 ] - [ 0.0099531200000000, -0.0004026700000000, 0.0027874100000000 ] - [ 0.0002103000000000, -0.0003197500000000, 0.0048443500000000 ] - [ -0.0043727300000000, -0.0075738000000000, -0.0004956900000000 ] - [ 0.0001934900000000, 0.0003351400000000, 0.0039293600000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003880500000000, -0.0006721300000000, -0.0073563200000000 ] - [ -0.0004946500000000, -0.0003091100000000, -0.0004735100000000 ] - [ -0.0000203700000000, -0.0005829300000000, -0.0004735100000000 ] - [ -0.0001395800000000, -0.0000197000000000, -0.0000196600000000 ] - [ 0.0000527300000000, -0.0001307300000000, -0.0000196600000000 ] - [ 0.0006095000000000, 0.0010556800000000, -0.0006809800000000 ] - [ -0.0001208500000000, -0.0002093100000000, -0.0008691800000000 ] - [ -0.0097486200000000, -0.0003653300000000, -0.0001321700000000 ] - [ 0.0045579300000000, -0.0086252200000000, -0.0001321700000000 ] - [ 0.0002201700000000, 0.0000301500000000, -0.0003389600000000 ] - [ -0.0000839700000000, 0.0002057500000000, -0.0003389600000000 ] - [ 0.0062394300000000, 0.0108070200000000, -0.0011829000000000 ] - [ -0.0001724400000000, -0.0002986800000000, -0.0009131600000000 ] - [ 0.0054990700000000, 0.0017469100000000, 0.0018256800000000 ] - [ -0.0012366600000000, 0.0056357900000000, 0.0018256800000000 ] - [ 0.0002973300000000, -0.0000040100000000, -0.0007002400000000 ] - [ -0.0001521400000000, 0.0002554900000000, -0.0007002400000000 ] - [ -0.0039000400000000, -0.0067550700000000, 0.0025790600000000 ] - [ -0.0013245300000000, -0.0022941500000000, 0.0040367600000000 ] - [ 0.0002946400000000, 0.0008568300000000, 0.0015868600000000 ] - [ 0.0005947100000000, 0.0006835800000000, 0.0015868600000000 ] - [ -0.0005573000000000, -0.0001688500000000, 0.0000808900000000 ] - [ 0.0001324200000000, -0.0005670700000000, 0.0000808900000000 ] - [ -0.0005207600000000, -0.0009019800000000, 0.0011128000000000 ] - [ -0.0000239600000000, 0.0002134000000000, 0.0012399800000000 ] - [ 0.0004860300000000, -0.0003367100000000, 0.0017293500000000 ] - [ 0.0000271500000000, -0.0008195900000000, 0.0018389100000000 ] - [ 0.0025915900000000, -0.0000105000000000, 0.0037929800000000 ] - [ 0.0004458900000000, -0.0004138300000000, 0.0006981400000000 ] - [ 0.0004906400000000, 0.0003529200000000, 0.0007064600000000 ] - [ -0.0013048900000000, 0.0022391400000000, 0.0037929800000000 ] - [ 0.0001967900000000, 0.0000859500000000, 0.0012399800000000 ] - [ -0.0005346100000000, 0.0002525600000000, 0.0017293500000000 ] - [ 0.0000603200000000, 0.0006013600000000, 0.0007064600000000 ] - [ -0.0005813300000000, 0.0001792400000000, 0.0006981400000000 ] - [ -0.0007233600000000, -0.0003862800000000, 0.0018389100000000 ] - [ 0.0002548800000000, 0.0004414600000000, 0.0019979300000000 ] - [ 0.0033755300000000, -0.0024315700000000, -0.0023414300000000 ] - [ -0.0037935600000000, 0.0017075100000000, -0.0023414300000000 ] - [ -0.0002398900000000, 0.0000173700000000, 0.0015475000000000 ] - [ 0.0001349800000000, -0.0001990700000000, 0.0015475000000000 ] - [ 0.0024613500000000, 0.0042631800000000, -0.0140060100000000 ] - [ 0.0008048500000000, 0.0041736500000000, -0.0020010700000000 ] - [ -0.0001831700000000, 0.0006675600000000, -0.0071945200000000 ] - [ 0.0004624700000000, -0.0052863900000000, -0.0014883400000000 ] - [ -0.0000951200000000, -0.0002362000000000, 0.0019287600000000 ] - [ 0.0001644200000000, -0.0002288600000000, 0.0015009700000000 ] - [ 0.0000750100000000, 0.0002276500000000, 0.0014725800000000 ] - [ -0.0001570000000000, -0.0002004800000000, 0.0019287600000000 ] - [ 0.0032120600000000, 0.0027838400000000, -0.0020010700000000 ] - [ 0.0006697100000000, 0.0001751500000000, -0.0071945200000000 ] - [ 0.0001596400000000, 0.0001787900000000, 0.0014725800000000 ] - [ -0.0002804100000000, 0.0000279600000000, 0.0015009700000000 ] - [ -0.0048093800000000, -0.0022426800000000, -0.0014883400000000 ] - [ 0.0002148400000000, -0.0012828000000000, -0.0017598800000000 ] - [ -0.0016279100000000, -0.0006588000000000, -0.0048769700000000 ] - [ 0.0008921300000000, 0.0018022400000000, -0.0047267500000000 ] - [ 0.0004646000000000, -0.0000352000000000, 0.0018387300000000 ] - [ -0.0002617800000000, 0.0004710700000000, 0.0016962200000000 ] - [ -0.0003302800000000, -0.0004386700000000, 0.0016957100000000 ] - [ -0.0002627900000000, 0.0003847600000000, 0.0018387300000000 ] - [ -0.0012183600000000, -0.0004553500000000, -0.0017598800000000 ] - [ 0.0002434200000000, -0.0017392100000000, -0.0048769700000000 ] - [ -0.0002147500000000, -0.0005053700000000, 0.0016957100000000 ] - [ 0.0005388500000000, 0.0000088300000000, 0.0016962200000000 ] - [ 0.0011147200000000, 0.0016737200000000, -0.0047267500000000 ] - [ -0.0000631200000000, -0.0001093300000000, 0.0018905400000000 ] - [ -0.0017795300000000, -0.0014992100000000, -0.0055596200000000 ] - [ -0.0004085900000000, -0.0022907300000000, -0.0055596200000000 ] - [ 0.0001817600000000, 0.0000301500000000, 0.0017819700000000 ] - [ -0.0000647700000000, 0.0001724800000000, 0.0017819700000000 ] - [ 0.0014523300000000, 0.0025155100000000, -0.0034449900000000 ] - [ -0.0003951000000000, -0.0006843300000000, -0.0105741700000000 ] - [ 0.0018013500000000, 0.0000423500000000, -0.0024203500000000 ] - [ -0.0008640000000000, 0.0015811900000000, -0.0024203500000000 ] - [ 0.0002082500000000, 0.0000684200000000, -0.0015708400000000 ] - [ -0.0000448700000000, 0.0002145600000000, -0.0015708400000000 ] - [ -0.0008250900000000, -0.0014290900000000, -0.0024105900000000 ] - [ 0.0002407900000000, 0.0004170600000000, 0.0662224800000000 ] - [ 0.0000210100000000, 0.0000189100000000, -0.0033161900000000 ] - [ 0.0000058700000000, 0.0000276500000000, -0.0033161900000000 ] - [ -0.0002408400000000, 0.0000410500000000, 0.0074813100000000 ] - [ 0.0001559600000000, -0.0001880500000000, 0.0074813100000000 ] - [ -0.0000277400000000, -0.0000480400000000, -0.0033149500000000 ] - [ -0.0006247600000000, -0.0000015600000000, -0.0025777100000000 ] - [ -0.0046939600000000, 0.0070710200000000, -0.0017950800000000 ] - [ 0.0084706600000000, -0.0005295800000000, -0.0017950800000000 ] - [ 0.0003110300000000, -0.0005418400000000, -0.0025777100000000 ] - [ -0.0051958900000000, -0.0089995500000000, 0.0047810600000000 ] - [ 0.0001321000000000, 0.0002288100000000, -0.0023911100000000 ] - [ 0.0003734300000000, -0.0000160400000000, -0.0041579700000000 ] - [ 0.0053599200000000, -0.0084704000000000, -0.0020602300000000 ] - [ -0.0100155400000000, 0.0004066300000000, -0.0020602300000000 ] - [ -0.0002006000000000, 0.0003153800000000, -0.0041579700000000 ] - [ 0.0043830200000000, 0.0075916100000000, -0.0004186400000000 ] - [ -0.0001903600000000, -0.0003297100000000, -0.0049206700000000 ]- atom: 85 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0083277200000000, 0.0001877200000000, 0.0027381700000000 ] - [ 0.0001001200000000, 0.0000771500000000, 0.0003101500000000 ] - [ -0.0000599100000000, 0.0001239400000000, 0.0000552900000000 ] - [ 0.0010873300000000, -0.0039380000000000, -0.0010370000000000 ] - [ 0.0012291900000000, 0.0043607100000000, -0.0012601000000000 ] - [ -0.0000857300000000, -0.0001512000000000, 0.0000399500000000 ] - [ 0.0258261500000000, -0.0001834100000000, -0.0025053400000000 ] - [ 0.0002451000000000, -0.0002350800000000, 0.0000258900000000 ] - [ -0.0003024000000000, 0.0000876000000000, 0.0000526800000000 ] - [ -0.0044613300000000, -0.0175853400000000, 0.0014630200000000 ] - [ -0.0048684500000000, 0.0178732700000000, 0.0011123300000000 ] - [ 0.0000962400000000, 0.0001485700000000, 0.0000397500000000 ] - [ 0.0026689000000000, -0.0000436000000000, -0.0013767800000000 ] - [ 0.0004443000000000, -0.0000107400000000, -0.0002983600000000 ] - [ 0.0000133800000000, 0.0003169700000000, 0.0001439900000000 ] - [ -0.0002366100000000, -0.0018052500000000, 0.0007249900000000 ] - [ -0.0002126600000000, 0.0014724100000000, 0.0006270600000000 ] - [ -0.0001407500000000, -0.0003627800000000, 0.0001386900000000 ] - [ -0.0042796600000000, -0.0015368700000000, -0.0009536300000000 ] - [ -0.0002000600000000, 0.0000195700000000, -0.0002439300000000 ] - [ -0.0000833900000000, -0.0001247800000000, -0.0000669100000000 ] - [ -0.0011333600000000, 0.0021301000000000, 0.0008259100000000 ] - [ 0.0004557000000000, -0.0024363800000000, -0.0002941000000000 ] - [ -0.0000073500000000, 0.0000511600000000, -0.0000933500000000 ] - [ 0.0000700000000000, -0.0001124200000000, -0.0001239200000000 ] - [ -0.0001697500000000, 0.0001008800000000, -0.0001716500000000 ] - [ -0.0001523900000000, 0.0000334200000000, -0.0000667500000000 ] - [ 0.0001466300000000, 0.0001713600000000, -0.0056079700000000 ] - [ 0.0024466800000000, 0.0014828000000000, 0.0026334900000000 ] - [ 0.0023462800000000, -0.0016183200000000, 0.0027126600000000 ] - [ -0.0040655600000000, 0.0016135300000000, -0.0008765700000000 ] - [ 0.0000223400000000, 0.0000528000000000, -0.0002442100000000 ] - [ 0.0003474600000000, 0.0000009400000000, -0.0000676600000000 ] - [ 0.0005078800000000, 0.0019608300000000, -0.0003535300000000 ] - [ -0.0012068600000000, -0.0023425500000000, 0.0008508000000000 ] - [ 0.0002452400000000, -0.0000362200000000, -0.0000549800000000 ] - [ 0.0047809400000000, 0.0002062500000000, -0.0005200200000000 ] - [ -0.0001624200000000, 0.0002376400000000, 0.0000437200000000 ] - [ 0.0003225800000000, -0.0000225700000000, 0.0000229500000000 ] - [ 0.0081056700000000, 0.0016180100000000, -0.0002522000000000 ] - [ 0.0075462600000000, -0.0030181500000000, 0.0006868800000000 ] - [ -0.0000871800000000, -0.0001514200000000, -0.0000290200000000 ] - [ -0.0000410500000000, -0.0000443300000000, -0.0000178000000000 ] - [ -0.0001623000000000, -0.0000271200000000, -0.0000264300000000 ] - [ 0.0000006200000000, 0.0000775000000000, -0.0000189200000000 ] - [ 0.0047210600000000, 0.0000393900000000, -0.0008224700000000 ] - [ 0.0075098400000000, 0.0026699500000000, 0.0009496300000000 ] - [ 0.0083623700000000, -0.0016008400000000, -0.0003149000000000 ] - [ -0.0127116600000000, -0.0000464700000000, -0.0003414200000000 ] - [ -0.0000022200000000, -0.0000118900000000, -0.0000029000000000 ] - [ 0.0000290700000000, -0.0001069700000000, -0.0000413300000000 ] - [ -0.0008044200000000, 0.0068613000000000, -0.0003246100000000 ] - [ -0.0008673700000000, -0.0068968800000000, 0.0006080700000000 ] - [ 0.0000560800000000, 0.0000484700000000, -0.0000182100000000 ] - [ -0.0000727400000000, -0.0001680800000000, 0.0001029300000000 ] - [ -0.0002705000000000, -0.0000647800000000, 0.0002334500000000 ] - [ -0.0001301000000000, 0.0002992300000000, -0.0000055300000000 ] - [ -0.0004618700000000, -0.0001767400000000, 0.0032635200000000 ] - [ 0.0009652300000000, 0.0009583900000000, -0.0015339900000000 ] - [ 0.0009845700000000, -0.0007613400000000, -0.0014071300000000 ] - [ -0.0020242500000000, 0.0004532900000000, 0.0008223400000000 ] - [ 0.0002708500000000, -0.0000758100000000, 0.0005049800000000 ] - [ 0.0005808400000000, -0.0001689500000000, -0.0000941900000000 ] - [ 0.0004216500000000, 0.0008891300000000, 0.0002309700000000 ] - [ -0.0003816500000000, -0.0011866500000000, -0.0007138000000000 ] - [ 0.0007620900000000, 0.0002054500000000, -0.0000662100000000 ] - [ -0.0019741500000000, -0.0006509500000000, 0.0008782900000000 ] - [ -0.0002500500000000, -0.0000701000000000, 0.0000976300000000 ] - [ -0.0002351800000000, -0.0001737700000000, -0.0000383000000000 ] - [ -0.0004306900000000, 0.0014137000000000, -0.0008237000000000 ] - [ 0.0003867000000000, -0.0006068300000000, 0.0000895000000000 ] - [ 0.0000482000000000, 0.0002257300000000, 0.0000703200000000 ] - [ 0.0001364900000000, -0.0000108000000000, -0.0002469700000000 ] - [ 0.0183210000000000, -0.0003615500000000, -0.0109240800000000 ] - [ -0.0000411500000000, 0.0113284700000000, 0.0061689700000000 ] - [ 0.0000130100000000, -0.0001181300000000, 0.0002055900000000 ] - [ -0.0000676200000000, 0.0001325300000000, 0.0002155800000000 ] - [ -0.0009079400000000, -0.0103743000000000, 0.0050568800000000 ] - [ 0.0002486900000000, -0.0000169400000000, 0.0005014000000000 ] - [ 0.0087738800000000, 0.0000173300000000, 0.0083402000000000 ] - [ -0.0015507900000000, 0.0056353500000000, -0.0039127800000000 ] - [ -0.0000970400000000, -0.0001813500000000, -0.0004346300000000 ] - [ -0.0000518400000000, 0.0001853200000000, -0.0004281800000000 ] - [ -0.0012619300000000, -0.0061274500000000, -0.0048317900000000 ] - [ -0.0802437500000000, -0.0000082300000000, 0.0000382700000000 ] - [ 0.0000561800000000, -0.0000003500000000, -0.0001187800000000 ] - [ -0.0001185600000000, 0.0000027200000000, -0.0001204600000000 ] - [ 0.0062525800000000, -0.0016411200000000, -0.0001119100000000 ] - [ 0.0000639700000000, -0.0000027700000000, 0.0001028400000000 ] - [ 0.0059448600000000, 0.0015481200000000, 0.0001034100000000 ] - [ -0.0025853200000000, -0.0000026400000000, 0.0003740900000000 ] - [ 0.0013280700000000, -0.0007540100000000, 0.0003596500000000 ] - [ -0.0070314600000000, 0.0000518700000000, 0.0003099200000000 ] - [ 0.0008818400000000, -0.0003261800000000, 0.0003519600000000 ] - [ 0.0013648100000000, 0.0007691700000000, -0.0004812700000000 ] - [ 0.0008267900000000, 0.0003393700000000, -0.0005080900000000 ]- atom: 85 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0082984000000000, -0.0001296700000000, -0.0024169400000000 ] - [ -0.0001485800000000, -0.0000133300000000, -0.0000388000000000 ] - [ 0.0001264800000000, -0.0001168900000000, 0.0002150700000000 ] - [ -0.0011009100000000, 0.0038913800000000, 0.0013174700000000 ] - [ -0.0011393300000000, -0.0043765500000000, 0.0015448300000000 ] - [ 0.0000328400000000, 0.0000719000000000, 0.0002348100000000 ] - [ -0.0257443500000000, -0.0002741300000000, 0.0025045300000000 ] - [ 0.0000162600000000, -0.0002139900000000, 0.0000507000000000 ] - [ -0.0002091100000000, -0.0000816000000000, 0.0000260300000000 ] - [ 0.0050916200000000, 0.0176460700000000, -0.0013978900000000 ] - [ 0.0047134500000000, -0.0174895500000000, -0.0010446900000000 ] - [ 0.0001672200000000, 0.0003104100000000, 0.0000360000000000 ] - [ -0.0026352500000000, 0.0001468000000000, 0.0013508400000000 ] - [ -0.0005018900000000, 0.0001116800000000, 0.0002879200000000 ] - [ 0.0000973100000000, -0.0003249100000000, -0.0001585000000000 ] - [ 0.0001560600000000, 0.0017787000000000, -0.0007428100000000 ] - [ 0.0002711500000000, -0.0015513800000000, -0.0006433200000000 ] - [ 0.0000828900000000, 0.0002673500000000, -0.0001515900000000 ] - [ 0.0043036000000000, 0.0015238700000000, 0.0006649700000000 ] - [ 0.0001918600000000, -0.0000231300000000, -0.0000217900000000 ] - [ 0.0000595800000000, 0.0001328100000000, -0.0002130000000000 ] - [ 0.0011003800000000, -0.0021316600000000, -0.0011080700000000 ] - [ -0.0004671700000000, 0.0024351900000000, 0.0000238100000000 ] - [ -0.0000101400000000, -0.0000710800000000, -0.0001662000000000 ] - [ 0.0001115900000000, 0.0000021500000000, -0.0001078700000000 ] - [ 0.0001752500000000, 0.0001395900000000, -0.0000549500000000 ] - [ -0.0000501100000000, -0.0001489300000000, -0.0001755900000000 ] - [ 0.0002018000000000, -0.0000735400000000, 0.0054401800000000 ] - [ -0.0026717200000000, -0.0013238500000000, -0.0028071200000000 ] - [ -0.0024185300000000, 0.0013100100000000, -0.0028791500000000 ] - [ 0.0040748800000000, -0.0013794500000000, 0.0006227200000000 ] - [ -0.0002363000000000, 0.0000546900000000, 0.0000052500000000 ] - [ -0.0001516500000000, 0.0001523500000000, -0.0001679800000000 ] - [ -0.0006881800000000, -0.0020555800000000, 0.0001194300000000 ] - [ 0.0013963200000000, 0.0022339900000000, -0.0010958300000000 ] - [ -0.0002413100000000, -0.0002048200000000, -0.0001855200000000 ] - [ -0.0039251600000000, 0.0000293300000000, 0.0004272000000000 ] - [ -0.0000862700000000, 0.0001882200000000, -0.0000182500000000 ] - [ 0.0001860400000000, 0.0000231900000000, 0.0000045300000000 ] - [ -0.0086425400000000, -0.0016164500000000, 0.0002624900000000 ] - [ -0.0078462600000000, 0.0022707500000000, -0.0007864000000000 ] - [ -0.0001734300000000, -0.0002950100000000, 0.0000512800000000 ] - [ 0.0000074200000000, 0.0000889200000000, -0.0000256000000000 ] - [ 0.0001024300000000, -0.0000228800000000, -0.0000203500000000 ] - [ 0.0000499600000000, -0.0000679800000000, -0.0000276800000000 ] - [ -0.0041861400000000, 0.0001665100000000, 0.0006615400000000 ] - [ -0.0080248200000000, -0.0024105200000000, -0.0011221100000000 ] - [ -0.0083435300000000, 0.0016595300000000, 0.0002588000000000 ] - [ 0.0127179800000000, -0.0000070100000000, 0.0003062400000000 ] - [ 0.0000654000000000, 0.0000249800000000, -0.0000437700000000 ] - [ -0.0000535100000000, 0.0000474200000000, -0.0000005200000000 ] - [ 0.0008136200000000, -0.0067903700000000, 0.0002758100000000 ] - [ 0.0007921200000000, 0.0068984900000000, -0.0006514800000000 ] - [ -0.0000740500000000, 0.0000027900000000, -0.0000277300000000 ] - [ -0.0000708300000000, 0.0000879000000000, 0.0001207900000000 ] - [ 0.0004227400000000, 0.0000108700000000, -0.0000116600000000 ] - [ 0.0001230200000000, -0.0001289800000000, 0.0002265500000000 ] - [ 0.0004731300000000, 0.0000052700000000, -0.0030370100000000 ] - [ -0.0008242000000000, -0.0008717000000000, 0.0017367400000000 ] - [ -0.0011610000000000, 0.0008223800000000, 0.0016227300000000 ] - [ 0.0018669100000000, -0.0005209300000000, -0.0005853900000000 ] - [ -0.0003121200000000, -0.0000883300000000, -0.0002708200000000 ] - [ -0.0007162400000000, 0.0002674300000000, 0.0003265000000000 ] - [ -0.0002703300000000, -0.0009935300000000, -0.0000074200000000 ] - [ 0.0003791900000000, 0.0013611700000000, 0.0009351600000000 ] - [ -0.0005990700000000, -0.0001397400000000, 0.0002954700000000 ] - [ 0.0018365500000000, 0.0004198000000000, -0.0007768100000000 ] - [ 0.0003784900000000, -0.0001650900000000, -0.0000195700000000 ] - [ -0.0000072000000000, 0.0001727100000000, 0.0001291500000000 ] - [ 0.0006921400000000, -0.0014253400000000, 0.0009203900000000 ] - [ -0.0005240300000000, 0.0008316800000000, -0.0000017100000000 ] - [ 0.0000828900000000, -0.0000082600000000, 0.0000174400000000 ] - [ -0.0001688200000000, -0.0000476600000000, 0.0003614700000000 ] - [ -0.0184234900000000, 0.0003178600000000, 0.0112194700000000 ] - [ -0.0000989000000000, -0.0112942700000000, -0.0060068700000000 ] - [ 0.0000628400000000, 0.0001155700000000, -0.0000850700000000 ] - [ 0.0000344200000000, -0.0000755200000000, -0.0000976800000000 ] - [ 0.0008743600000000, 0.0104247000000000, -0.0049102900000000 ] - [ -0.0002424800000000, 0.0000380100000000, -0.0007382400000000 ] - [ -0.0088072300000000, -0.0000111900000000, -0.0086649100000000 ] - [ 0.0015257300000000, -0.0056285400000000, 0.0036716000000000 ] - [ 0.0000829100000000, 0.0001779200000000, 0.0001856100000000 ] - [ 0.0000637000000000, -0.0001984400000000, 0.0001859400000000 ] - [ 0.0012131100000000, 0.0060944900000000, 0.0045774200000000 ] - [ 0.0800142700000000, -0.0000077100000000, 0.0000385800000000 ] - [ -0.0000622900000000, 0.0000038400000000, -0.0001213300000000 ] - [ 0.0001202900000000, 0.0000016400000000, -0.0001189800000000 ] - [ -0.0062332200000000, 0.0015964100000000, -0.0001162700000000 ] - [ -0.0000649600000000, -0.0000007700000000, 0.0000957300000000 ] - [ -0.0059337800000000, -0.0014976500000000, 0.0000979300000000 ] - [ 0.0025877500000000, 0.0000102800000000, 0.0003842500000000 ] - [ -0.0013244200000000, 0.0007395600000000, 0.0003664700000000 ] - [ 0.0070024500000000, -0.0000430700000000, 0.0003279000000000 ] - [ -0.0008609500000000, 0.0003117500000000, 0.0003537000000000 ] - [ -0.0013607700000000, -0.0007564000000000, -0.0004946100000000 ] - [ -0.0008074400000000, -0.0003229500000000, -0.0005233300000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0075379600000000, -0.0002489900000000, 0.0000087800000000 ] - [ 0.0003629000000000, 0.0002155100000000, 0.0006233300000000 ] - [ 0.0000051900000000, -0.0004220300000000, 0.0006233300000000 ] - [ -0.0035533500000000, 0.0066525600000000, 0.0000087800000000 ] - [ -0.0039846100000000, -0.0064035700000000, 0.0000087800000000 ] - [ -0.0003680900000000, 0.0002065200000000, 0.0006233300000000 ] - [ -0.0037559800000000, -0.0002725100000000, -0.0018380000000000 ] - [ 0.0001151600000000, -0.0002457500000000, 0.0004301300000000 ] - [ -0.0002704100000000, 0.0000231400000000, 0.0004301300000000 ] - [ 0.0021139900000000, -0.0031165200000000, -0.0018380000000000 ] - [ 0.0016419900000000, 0.0033890300000000, -0.0018380000000000 ] - [ 0.0001552500000000, 0.0002226100000000, 0.0004301300000000 ] - [ -0.0035453500000000, -0.0000269900000000, -0.0005367400000000 ] - [ -0.0013856200000000, 0.0001686900000000, 0.0004773200000000 ] - [ 0.0008389000000000, 0.0011156400000000, 0.0004773200000000 ] - [ 0.0017960500000000, -0.0030568700000000, -0.0005367400000000 ] - [ 0.0017493000000000, 0.0030838600000000, -0.0005367400000000 ] - [ 0.0005467200000000, -0.0012843200000000, 0.0004773200000000 ] - [ -0.0022446300000000, -0.0017075500000000, -0.0001083700000000 ] - [ 0.0000220400000000, -0.0002250400000000, -0.0010988700000000 ] - [ -0.0002059100000000, 0.0000934300000000, -0.0010988700000000 ] - [ 0.0026010900000000, -0.0010901300000000, -0.0001083700000000 ] - [ -0.0003564700000000, 0.0027976800000000, -0.0001083700000000 ] - [ 0.0001838700000000, 0.0001316100000000, -0.0010988700000000 ] - [ 0.0001394800000000, -0.0000085000000000, -0.0012471200000000 ] - [ -0.0000623800000000, 0.0001250500000000, -0.0012471200000000 ] - [ -0.0000771000000000, -0.0001165500000000, -0.0012471200000000 ] - [ -0.0034456200000000, 0.0001184000000000, 0.0013615600000000 ] - [ 0.0016202700000000, -0.0030432000000000, 0.0013615600000000 ] - [ 0.0018253500000000, 0.0029248000000000, 0.0013615600000000 ] - [ -0.0023957400000000, 0.0020926500000000, 0.0008862200000000 ] - [ -0.0007435600000000, 0.0000352900000000, -0.0017826300000000 ] - [ 0.0004023400000000, 0.0006263000000000, -0.0017826300000000 ] - [ -0.0006144200000000, -0.0031210900000000, 0.0008862200000000 ] - [ 0.0030101500000000, 0.0010284500000000, 0.0008862200000000 ] - [ 0.0003412200000000, -0.0006615900000000, -0.0017826300000000 ] - [ -0.0015704500000000, 0.0013505600000000, 0.0054927900000000 ] - [ -0.0001114100000000, 0.0002143300000000, -0.0012636400000000 ] - [ 0.0002413100000000, -0.0000106800000000, -0.0012636400000000 ] - [ -0.0003843900000000, -0.0020353300000000, 0.0054927900000000 ] - [ 0.0019548400000000, 0.0006847700000000, 0.0054927900000000 ] - [ -0.0001299100000000, -0.0002036400000000, -0.0012636400000000 ] - [ 0.0000735300000000, -0.0000833900000000, -0.0012553200000000 ] - [ 0.0000354500000000, 0.0001053700000000, -0.0012553200000000 ] - [ -0.0001089800000000, -0.0000219800000000, -0.0012553200000000 ] - [ -0.0017483300000000, -0.0010205900000000, 0.0055794800000000 ] - [ 0.0017580200000000, -0.0010038100000000, 0.0055794800000000 ] - [ -0.0000096900000000, 0.0020244000000000, 0.0055794800000000 ] - [ 0.0014325900000000, -0.0002138200000000, 0.0021460200000000 ] - [ -0.0000959300000000, 0.0000211200000000, -0.0012935700000000 ] - [ 0.0000662500000000, 0.0000725200000000, -0.0012935700000000 ] - [ -0.0005311200000000, 0.0013475700000000, 0.0021460200000000 ] - [ -0.0009014700000000, -0.0011337500000000, 0.0021460200000000 ] - [ 0.0000296700000000, -0.0000936400000000, -0.0012935700000000 ] - [ -0.0001681600000000, -0.0003270600000000, -0.0006253700000000 ] - [ 0.0003673200000000, 0.0000179000000000, -0.0006253700000000 ] - [ -0.0001991600000000, 0.0003091600000000, -0.0006253700000000 ] - [ 0.0030301000000000, 0.0000398100000000, -0.0030292400000000 ] - [ -0.0015495300000000, 0.0026042400000000, -0.0030292400000000 ] - [ -0.0014805700000000, -0.0026440500000000, -0.0030292400000000 ] - [ 0.0009134300000000, -0.0010417800000000, -0.0002543900000000 ] - [ 0.0018148100000000, -0.0001284800000000, -0.0020689900000000 ] - [ -0.0010186700000000, -0.0015074300000000, -0.0020689900000000 ] - [ 0.0004454900000000, 0.0013119400000000, -0.0002543900000000 ] - [ -0.0013589200000000, -0.0002701600000000, -0.0002543900000000 ] - [ -0.0007961400000000, 0.0016359100000000, -0.0020689900000000 ] - [ 0.0009852600000000, 0.0009056300000000, 0.0001294500000000 ] - [ 0.0003992500000000, -0.0002983000000000, -0.0010216700000000 ] - [ -0.0004579600000000, -0.0001966100000000, -0.0010216700000000 ] - [ -0.0012769300000000, 0.0004004500000000, 0.0001294500000000 ] - [ 0.0002916700000000, -0.0013060800000000, 0.0001294500000000 ] - [ 0.0000587100000000, 0.0004949100000000, -0.0010216700000000 ] - [ -0.0002221500000000, -0.0000484900000000, 0.0023870700000000 ] - [ -0.0086312400000000, 0.0002445600000000, -0.0034801600000000 ] - [ 0.0045274200000000, 0.0073525900000000, -0.0034801600000000 ] - [ 0.0001530600000000, -0.0001681400000000, 0.0023870700000000 ] - [ 0.0000690800000000, 0.0002166300000000, 0.0023870700000000 ] - [ 0.0041038200000000, -0.0075971500000000, -0.0034801600000000 ] - [ 0.0004090300000000, -0.0000272200000000, 0.0023314700000000 ] - [ 0.0066111200000000, 0.0002221600000000, 0.0015525400000000 ] - [ -0.0031131600000000, -0.0058364800000000, 0.0015525400000000 ] - [ -0.0001809400000000, 0.0003678400000000, 0.0023314700000000 ] - [ -0.0002280900000000, -0.0003406200000000, 0.0023314700000000 ] - [ -0.0034979500000000, 0.0056143200000000, 0.0015525400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0386378300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016027100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018471800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035491900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018949700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021428800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068588200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017474300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0166346700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029756700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014593300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018029800000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0074498300000000, 0.0003126400000000, 0.0002870200000000 ] - [ -0.0004142700000000, -0.0001423100000000, -0.0003456800000000 ] - [ 0.0000838900000000, 0.0004299200000000, -0.0003456800000000 ] - [ 0.0034541700000000, -0.0066080600000000, 0.0002870200000000 ] - [ 0.0039956700000000, 0.0062954300000000, 0.0002870200000000 ] - [ 0.0003303800000000, -0.0002876100000000, -0.0003456800000000 ] - [ 0.0034222300000000, -0.0001767400000000, 0.0019461800000000 ] - [ 0.0001493600000000, -0.0002231700000000, -0.0003490600000000 ] - [ -0.0002679500000000, -0.0000177700000000, -0.0003490600000000 ] - [ -0.0015580500000000, 0.0030521100000000, 0.0019461800000000 ] - [ -0.0018641800000000, -0.0028753700000000, 0.0019461800000000 ] - [ 0.0001185900000000, 0.0002409400000000, -0.0003490600000000 ] - [ 0.0036189100000000, 0.0001232000000000, 0.0005223700000000 ] - [ 0.0013208000000000, -0.0000773400000000, -0.0005025400000000 ] - [ -0.0007273800000000, -0.0011051800000000, -0.0005025400000000 ] - [ -0.0019161500000000, 0.0030724700000000, 0.0005223700000000 ] - [ -0.0017027600000000, -0.0031956700000000, 0.0005223700000000 ] - [ -0.0005934200000000, 0.0011825200000000, -0.0005025400000000 ] - [ 0.0022380600000000, 0.0017045600000000, -0.0001601400000000 ] - [ -0.0000242700000000, 0.0002231500000000, 0.0008235000000000 ] - [ 0.0002053900000000, -0.0000905500000000, 0.0008235000000000 ] - [ -0.0025952200000000, 0.0010859300000000, -0.0001601400000000 ] - [ 0.0003571600000000, -0.0027904900000000, -0.0001601400000000 ] - [ -0.0001811100000000, -0.0001325900000000, 0.0008235000000000 ] - [ 0.0000472700000000, -0.0001006400000000, 0.0010130200000000 ] - [ 0.0000635200000000, 0.0000912600000000, 0.0010130200000000 ] - [ -0.0001108000000000, 0.0000093800000000, 0.0010130200000000 ] - [ 0.0037390800000000, -0.0000198600000000, -0.0013871600000000 ] - [ -0.0018523400000000, 0.0032480700000000, -0.0013871600000000 ] - [ -0.0018867400000000, -0.0032282000000000, -0.0013871600000000 ] - [ 0.0023781100000000, -0.0018644900000000, -0.0011010500000000 ] - [ 0.0005641600000000, 0.0000666000000000, 0.0015378800000000 ] - [ -0.0002244000000000, -0.0005218700000000, 0.0015378800000000 ] - [ 0.0004256400000000, 0.0029917500000000, -0.0011010500000000 ] - [ -0.0028037600000000, -0.0011272600000000, -0.0011010500000000 ] - [ -0.0003397500000000, 0.0004552800000000, 0.0015378800000000 ] - [ 0.0018730300000000, -0.0008743000000000, -0.0053812800000000 ] - [ -0.0001844200000000, 0.0003016400000000, 0.0012974200000000 ] - [ 0.0003534400000000, 0.0000088900000000, 0.0012974200000000 ] - [ -0.0001793500000000, 0.0020592400000000, -0.0053812800000000 ] - [ -0.0016936800000000, -0.0011849400000000, -0.0053812800000000 ] - [ -0.0001690200000000, -0.0003105300000000, 0.0012974200000000 ] - [ -0.0001396600000000, 0.0000945600000000, 0.0012184800000000 ] - [ -0.0000120600000000, -0.0001682300000000, 0.0012184800000000 ] - [ 0.0001517200000000, 0.0000736700000000, 0.0012184800000000 ] - [ 0.0017285900000000, 0.0009720200000000, -0.0055352100000000 ] - [ -0.0017060900000000, 0.0010109900000000, -0.0055352100000000 ] - [ -0.0000225000000000, -0.0019830100000000, -0.0055352100000000 ] - [ -0.0014243400000000, 0.0001509800000000, -0.0021760300000000 ] - [ 0.0001439500000000, -0.0000695900000000, 0.0012598400000000 ] - [ -0.0001322400000000, -0.0000898600000000, 0.0012598400000000 ] - [ 0.0005814100000000, -0.0013090000000000, -0.0021760300000000 ] - [ 0.0008429200000000, 0.0011580200000000, -0.0021760300000000 ] - [ -0.0000117000000000, 0.0001594600000000, 0.0012598400000000 ] - [ 0.0000248500000000, 0.0002348400000000, 0.0008231900000000 ] - [ -0.0002158000000000, -0.0000959000000000, 0.0008231900000000 ] - [ 0.0001909500000000, -0.0001389400000000, 0.0008231900000000 ] - [ -0.0030536300000000, -0.0002109500000000, 0.0032387000000000 ] - [ 0.0017095100000000, -0.0025390500000000, 0.0032387000000000 ] - [ 0.0013441200000000, 0.0027500000000000, 0.0032387000000000 ] - [ -0.0010692800000000, 0.0009651900000000, 0.0004544500000000 ] - [ -0.0018020700000000, -0.0000376500000000, 0.0022601500000000 ] - [ 0.0008684300000000, 0.0015794700000000, 0.0022601500000000 ] - [ -0.0003012400000000, -0.0014086200000000, 0.0004544500000000 ] - [ 0.0013705200000000, 0.0004434300000000, 0.0004544500000000 ] - [ 0.0009336400000000, -0.0015418200000000, 0.0022601500000000 ] - [ -0.0011121900000000, -0.0011127800000000, -0.0000625100000000 ] - [ -0.0002767200000000, 0.0000940600000000, 0.0010863300000000 ] - [ 0.0002198200000000, 0.0001926100000000, 0.0010863300000000 ] - [ 0.0015197900000000, -0.0004068000000000, -0.0000625100000000 ] - [ -0.0004076000000000, 0.0015195800000000, -0.0000625100000000 ] - [ 0.0000569000000000, -0.0002866700000000, 0.0010863300000000 ] - [ 0.0001781900000000, -0.0000238900000000, -0.0022426200000000 ] - [ 0.0086239000000000, -0.0003087000000000, 0.0035842900000000 ] - [ -0.0045792900000000, -0.0073141700000000, 0.0035842900000000 ] - [ -0.0000684100000000, 0.0001662600000000, -0.0022426200000000 ] - [ -0.0001097900000000, -0.0001423700000000, -0.0022426200000000 ] - [ -0.0040446100000000, 0.0076228700000000, 0.0035842900000000 ] - [ -0.0004000900000000, 0.0000427000000000, -0.0025831400000000 ] - [ -0.0066577000000000, -0.0002098500000000, -0.0017714800000000 ] - [ 0.0031471200000000, 0.0058706600000000, -0.0017714800000000 ] - [ 0.0001630700000000, -0.0003678400000000, -0.0025831400000000 ] - [ 0.0002370200000000, 0.0003251400000000, -0.0025831400000000 ] - [ 0.0035105800000000, -0.0056608100000000, -0.0017714800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0371777000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0018456300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020827100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0033045300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016809000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023905600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061833200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010994600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0157297900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022929800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024390500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027837100000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000152200000000, 0.0003827800000000, 0.0002874300000000 ] - [ -0.0003223000000000, -0.0014994000000000, 0.0008180300000000 ] - [ 0.0024175300000000, 0.0000000000000000, -0.0012057700000000 ] - [ 0.0005242800000000, 0.0000000000000000, -0.0001554900000000 ] - [ -0.0000152200000000, -0.0003827800000000, 0.0002874300000000 ] - [ -0.0003223000000000, 0.0014994000000000, 0.0008180300000000 ] - [ -0.0001793900000000, -0.0001412000000000, 0.0000453100000000 ] - [ -0.0046180700000000, -0.0176488400000000, 0.0014726500000000 ] - [ 0.0249641500000000, 0.0000000000000000, -0.0027692500000000 ] - [ 0.0003654500000000, 0.0000000000000000, 0.0000338900000000 ] - [ -0.0001793900000000, 0.0001412000000000, 0.0000453100000000 ] - [ -0.0046180700000000, 0.0176488400000000, 0.0014726500000000 ] - [ -0.0000832900000000, 0.0001518500000000, -0.0000991700000000 ] - [ 0.0013156800000000, -0.0043210800000000, -0.0014942300000000 ] - [ 0.0090127900000000, 0.0000000000000000, 0.0029246400000000 ] - [ 0.0000289400000000, 0.0000000000000000, 0.0001725100000000 ] - [ -0.0000832900000000, -0.0001518500000000, -0.0000991700000000 ] - [ 0.0013156800000000, 0.0043210800000000, -0.0014942300000000 ] - [ 0.0006872200000000, -0.0002467400000000, -0.0003628500000000 ] - [ 0.0009618000000000, 0.0008093600000000, -0.0014724000000000 ] - [ -0.0004501400000000, 0.0000000000000000, 0.0025548600000000 ] - [ 0.0002953700000000, 0.0000000000000000, 0.0003176300000000 ] - [ 0.0006872200000000, 0.0002467400000000, -0.0003628500000000 ] - [ 0.0009618000000000, -0.0008093600000000, -0.0014724000000000 ] - [ -0.0018022800000000, 0.0004101500000000, 0.0006774900000000 ] - [ 0.0004100600000000, 0.0008542600000000, -0.0000808700000000 ] - [ -0.0006146800000000, -0.0014368000000000, -0.0009812200000000 ] - [ 0.0000001000000000, -0.0001457700000000, -0.0002132600000000 ] - [ -0.0004283600000000, 0.0000853300000000, -0.0000612200000000 ] - [ -0.0000323300000000, 0.0000072800000000, -0.0000958300000000 ] - [ -0.0000323300000000, -0.0000072800000000, -0.0000958300000000 ] - [ -0.0006146800000000, 0.0014368000000000, -0.0009812200000000 ] - [ -0.0018022800000000, -0.0004101500000000, 0.0006774900000000 ] - [ -0.0004283600000000, -0.0000853300000000, -0.0000612200000000 ] - [ 0.0000001000000000, 0.0001457700000000, -0.0002132600000000 ] - [ 0.0004100600000000, -0.0008542600000000, -0.0000808700000000 ] - [ 0.0001250800000000, 0.0001777700000000, 0.0000206400000000 ] - [ -0.0009631800000000, 0.0069479300000000, 0.0001746600000000 ] - [ -0.0121409700000000, 0.0000000000000000, -0.0003083200000000 ] - [ -0.0004137800000000, 0.0000000000000000, 0.0000153100000000 ] - [ 0.0001250800000000, -0.0001777700000000, 0.0000206400000000 ] - [ -0.0009631800000000, -0.0069479300000000, 0.0001746600000000 ] - [ 0.0039868000000000, 0.0002220200000000, -0.0001860000000000 ] - [ 0.0082378500000000, 0.0014819300000000, -0.0004297300000000 ] - [ 0.0077417300000000, -0.0024074400000000, 0.0006870000000000 ] - [ 0.0000328700000000, -0.0001171500000000, -0.0000587700000000 ] - [ -0.0000007000000000, -0.0000174100000000, 0.0000074300000000 ] - [ 0.0000549600000000, 0.0000544500000000, -0.0000068800000000 ] - [ 0.0000549600000000, -0.0000544500000000, -0.0000068800000000 ] - [ 0.0077417300000000, 0.0024074400000000, 0.0006870000000000 ] - [ 0.0039868000000000, -0.0002220200000000, -0.0001860000000000 ] - [ -0.0000007000000000, 0.0000174100000000, 0.0000074300000000 ] - [ 0.0000328700000000, 0.0001171500000000, -0.0000587700000000 ] - [ 0.0082378500000000, -0.0014819300000000, -0.0004297300000000 ] - [ -0.0043764600000000, 0.0016101700000000, -0.0007837200000000 ] - [ 0.0006163400000000, 0.0023719100000000, -0.0000509000000000 ] - [ -0.0012539900000000, -0.0020661900000000, 0.0011470700000000 ] - [ -0.0000500200000000, -0.0001938000000000, 0.0001715500000000 ] - [ -0.0001148500000000, 0.0000835600000000, -0.0000026800000000 ] - [ -0.0001049900000000, 0.0000601000000000, 0.0001296000000000 ] - [ -0.0001049900000000, -0.0000601000000000, 0.0001296000000000 ] - [ -0.0012539900000000, 0.0020661900000000, 0.0011470700000000 ] - [ -0.0043764600000000, -0.0016101700000000, -0.0007837200000000 ] - [ -0.0001148500000000, -0.0000835600000000, -0.0000026800000000 ] - [ -0.0000500200000000, 0.0001938000000000, 0.0001715500000000 ] - [ 0.0006163400000000, -0.0023719100000000, -0.0000509000000000 ] - [ 0.0001521900000000, -0.0001939100000000, 0.0000952200000000 ] - [ 0.0029034700000000, 0.0008541900000000, 0.0024076100000000 ] - [ 0.0008235800000000, 0.0000000000000000, -0.0048206900000000 ] - [ 0.0002835200000000, 0.0000000000000000, -0.0000599500000000 ] - [ 0.0001521900000000, 0.0001939100000000, 0.0000952200000000 ] - [ 0.0029034700000000, -0.0008541900000000, 0.0024076100000000 ] - [ -0.0014632400000000, 0.0054642600000000, -0.0041565600000000 ] - [ -0.0000607900000000, -0.0002140800000000, -0.0002832600000000 ] - [ 0.0001878200000000, 0.0000000000000000, 0.0007706900000000 ] - [ 0.0081120600000000, 0.0000000000000000, 0.0085324600000000 ] - [ -0.0014632400000000, -0.0054642600000000, -0.0041565600000000 ] - [ -0.0000607900000000, 0.0002140800000000, -0.0002832600000000 ] - [ -0.0003280800000000, 0.0110650700000000, 0.0050852600000000 ] - [ -0.0000442300000000, -0.0001004500000000, 0.0000360000000000 ] - [ 0.0001636700000000, 0.0000000000000000, -0.0003614900000000 ] - [ 0.0188379800000000, 0.0000000000000000, -0.0105947500000000 ] - [ -0.0003280800000000, -0.0110650700000000, 0.0050852600000000 ] - [ -0.0000442300000000, 0.0001004500000000, 0.0000360000000000 ] - [ 0.0000634100000000, 0.0000023200000000, -0.0000970800000000 ] - [ 0.0059345500000000, -0.0015042200000000, -0.0000974500000000 ] - [ 0.0059345500000000, 0.0015042200000000, -0.0000974500000000 ] - [ 0.0000634100000000, -0.0000023200000000, -0.0000970800000000 ] - [ -0.0799626100000000, 0.0000000000000000, -0.0000494100000000 ] - [ -0.0001090300000000, 0.0000000000000000, 0.0001177000000000 ] - [ 0.0008219300000000, 0.0002948200000000, 0.0003443600000000 ] - [ 0.0014442400000000, -0.0008909700000000, 0.0003317100000000 ] - [ 0.0014442400000000, 0.0008909700000000, 0.0003317100000000 ] - [ 0.0008219300000000, -0.0002948200000000, 0.0003443600000000 ] - [ -0.0079034500000000, 0.0000000000000000, -0.0004467500000000 ] - [ -0.0023048200000000, 0.0000000000000000, -0.0005176700000000 ]- atom: 89 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000501000000000, -0.0003288900000000, -0.0000045900000000 ] - [ 0.0002701200000000, 0.0015681100000000, -0.0005325100000000 ] - [ -0.0023687200000000, 0.0000000000000000, 0.0014997700000000 ] - [ -0.0005936200000000, 0.0000000000000000, 0.0004354900000000 ] - [ 0.0000501000000000, 0.0003288900000000, -0.0000045900000000 ] - [ 0.0002701200000000, -0.0015681100000000, -0.0005325100000000 ] - [ -0.0000749800000000, -0.0003025400000000, 0.0000347200000000 ] - [ 0.0047890800000000, 0.0171503500000000, -0.0013816400000000 ] - [ -0.0258348600000000, 0.0000000000000000, 0.0029354000000000 ] - [ 0.0001600900000000, 0.0000000000000000, 0.0000465200000000 ] - [ -0.0000749800000000, 0.0003025400000000, 0.0000347200000000 ] - [ 0.0047890800000000, -0.0171503500000000, -0.0013816400000000 ] - [ 0.0001361600000000, -0.0000485400000000, 0.0000768000000000 ] - [ -0.0014251300000000, 0.0044604100000000, 0.0014619600000000 ] - [ -0.0088877800000000, 0.0000000000000000, -0.0029972700000000 ] - [ -0.0001394400000000, 0.0000000000000000, -0.0001936800000000 ] - [ 0.0001361600000000, 0.0000485400000000, 0.0000768000000000 ] - [ -0.0014251300000000, -0.0044604100000000, 0.0014619600000000 ] - [ -0.0006971900000000, 0.0002379300000000, 0.0000977400000000 ] - [ -0.0009611800000000, -0.0008032900000000, 0.0012271700000000 ] - [ 0.0004308800000000, 0.0000000000000000, -0.0028397400000000 ] - [ -0.0002985100000000, 0.0000000000000000, -0.0005834500000000 ] - [ -0.0006971900000000, -0.0002379300000000, 0.0000977400000000 ] - [ -0.0009611800000000, 0.0008032900000000, 0.0012271700000000 ] - [ 0.0019990400000000, -0.0005416100000000, -0.0009017400000000 ] - [ -0.0003992900000000, -0.0006200900000000, -0.0001268000000000 ] - [ 0.0004105000000000, 0.0013267400000000, 0.0007641400000000 ] - [ 0.0002218100000000, 0.0002552800000000, 0.0000072400000000 ] - [ 0.0002430600000000, 0.0000198200000000, -0.0001525000000000 ] - [ 0.0000121400000000, -0.0002517800000000, -0.0001106100000000 ] - [ 0.0000121400000000, 0.0002517800000000, -0.0001106100000000 ] - [ 0.0004105000000000, -0.0013267400000000, 0.0007641400000000 ] - [ 0.0019990400000000, 0.0005416100000000, -0.0009017400000000 ] - [ 0.0002430600000000, -0.0000198200000000, -0.0001525000000000 ] - [ 0.0002218100000000, -0.0002552800000000, 0.0000072400000000 ] - [ -0.0003992900000000, 0.0006200900000000, -0.0001268000000000 ] - [ 0.0001560600000000, 0.0002997500000000, 0.0000128300000000 ] - [ 0.0007003800000000, -0.0064622200000000, -0.0001457100000000 ] - [ 0.0127339900000000, 0.0000000000000000, 0.0003194000000000 ] - [ -0.0001568400000000, 0.0000000000000000, 0.0000152900000000 ] - [ 0.0001560600000000, -0.0002997500000000, 0.0000128300000000 ] - [ 0.0007003800000000, 0.0064622200000000, -0.0001457100000000 ] - [ -0.0046163800000000, -0.0000185000000000, 0.0002594000000000 ] - [ -0.0081884800000000, -0.0015318400000000, 0.0003948900000000 ] - [ -0.0071787200000000, 0.0027634000000000, -0.0005974500000000 ] - [ -0.0000680900000000, 0.0000664300000000, 0.0000148400000000 ] - [ 0.0000700100000000, 0.0000162800000000, -0.0000497200000000 ] - [ -0.0000755700000000, 0.0000065200000000, -0.0000398000000000 ] - [ -0.0000755700000000, -0.0000065200000000, -0.0000398000000000 ] - [ -0.0071787200000000, -0.0027634000000000, -0.0005974500000000 ] - [ -0.0046163800000000, 0.0000185000000000, 0.0002594000000000 ] - [ 0.0000700100000000, -0.0000162800000000, -0.0000497200000000 ] - [ -0.0000680900000000, -0.0000664300000000, 0.0000148400000000 ] - [ -0.0081884800000000, 0.0015318400000000, 0.0003948900000000 ] - [ 0.0042371500000000, -0.0017299000000000, 0.0010125300000000 ] - [ -0.0004621000000000, -0.0024647800000000, 0.0002554100000000 ] - [ 0.0012528500000000, 0.0022383200000000, -0.0009264700000000 ] - [ 0.0000886300000000, 0.0000260900000000, 0.0000222500000000 ] - [ 0.0002519500000000, 0.0000193100000000, 0.0002131400000000 ] - [ -0.0000768400000000, -0.0000336500000000, 0.0000763600000000 ] - [ -0.0000768400000000, 0.0000336500000000, 0.0000763600000000 ] - [ 0.0012528500000000, -0.0022383200000000, -0.0009264700000000 ] - [ 0.0042371500000000, 0.0017299000000000, 0.0010125300000000 ] - [ 0.0002519500000000, -0.0000193100000000, 0.0002131400000000 ] - [ 0.0000886300000000, -0.0000260900000000, 0.0000222500000000 ] - [ -0.0004621000000000, 0.0024647800000000, 0.0002554100000000 ] - [ -0.0003073400000000, -0.0000700500000000, -0.0000376400000000 ] - [ -0.0027143400000000, -0.0011605200000000, -0.0024191100000000 ] - [ -0.0012690000000000, 0.0000000000000000, 0.0047726500000000 ] - [ -0.0000111000000000, 0.0000000000000000, 0.0001410200000000 ] - [ -0.0003073400000000, 0.0000700500000000, -0.0000376400000000 ] - [ -0.0027143400000000, 0.0011605200000000, -0.0024191100000000 ] - [ 0.0014678100000000, -0.0055279500000000, 0.0042920700000000 ] - [ 0.0001016500000000, 0.0001575600000000, 0.0004247400000000 ] - [ -0.0002596300000000, 0.0000000000000000, -0.0006284600000000 ] - [ -0.0080183900000000, 0.0000000000000000, -0.0083332000000000 ] - [ 0.0014678100000000, 0.0055279500000000, 0.0042920700000000 ] - [ 0.0001016500000000, -0.0001575600000000, 0.0004247400000000 ] - [ 0.0004081500000000, -0.0110618200000000, -0.0053498200000000 ] - [ 0.0000328600000000, 0.0001239800000000, -0.0002543600000000 ] - [ -0.0001515300000000, 0.0000000000000000, 0.0001430900000000 ] - [ -0.0187160200000000, 0.0000000000000000, 0.0101887700000000 ] - [ 0.0004081500000000, 0.0110618200000000, -0.0053498200000000 ] - [ 0.0000328600000000, -0.0001239800000000, -0.0002543600000000 ] - [ -0.0000681200000000, 0.0000035500000000, -0.0001360700000000 ] - [ -0.0059470300000000, 0.0015434400000000, -0.0001369000000000 ] - [ -0.0059470300000000, -0.0015434400000000, -0.0001369000000000 ] - [ -0.0000681200000000, -0.0000035500000000, -0.0001360700000000 ] - [ 0.0802163400000000, 0.0000000000000000, -0.0000383300000000 ] - [ 0.0001240700000000, 0.0000000000000000, 0.0001310500000000 ] - [ -0.0008100100000000, -0.0002990500000000, 0.0003263900000000 ] - [ -0.0014409600000000, 0.0009100400000000, 0.0003078700000000 ] - [ -0.0014409600000000, -0.0009100400000000, 0.0003078700000000 ] - [ -0.0008100100000000, 0.0002990500000000, 0.0003263900000000 ] - [ 0.0079339800000000, 0.0000000000000000, -0.0004646700000000 ] - [ 0.0023305500000000, 0.0000000000000000, -0.0005077300000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007725500000000, 0.0013380900000000, 0.0006934400000000 ] - [ 0.0015509100000000, -0.0026862600000000, -0.0004092600000000 ] - [ -0.0031018300000000, 0.0000000000000000, -0.0004092600000000 ] - [ -0.0015450900000000, 0.0000000000000000, 0.0006934400000000 ] - [ 0.0007725500000000, -0.0013380900000000, 0.0006934400000000 ] - [ 0.0015509100000000, 0.0026862600000000, -0.0004092600000000 ] - [ -0.0001187900000000, -0.0002057400000000, 0.0004443800000000 ] - [ 0.0021453300000000, -0.0037158100000000, -0.0018185300000000 ] - [ -0.0042906500000000, 0.0000000000000000, -0.0018185300000000 ] - [ 0.0002375700000000, 0.0000000000000000, 0.0004443800000000 ] - [ -0.0001187900000000, 0.0002057400000000, 0.0004443800000000 ] - [ 0.0021453300000000, 0.0037158100000000, -0.0018185300000000 ] - [ -0.0000802500000000, -0.0001389900000000, 0.0005005100000000 ] - [ -0.0039847500000000, 0.0069017800000000, 0.0005036400000000 ] - [ 0.0079694900000000, 0.0000000000000000, 0.0005036400000000 ] - [ 0.0001605000000000, 0.0000000000000000, 0.0005005100000000 ] - [ -0.0000802500000000, 0.0001389900000000, 0.0005005100000000 ] - [ -0.0039847500000000, -0.0069017800000000, 0.0005036400000000 ] - [ -0.0010072200000000, -0.0017445500000000, -0.0024309100000000 ] - [ -0.0013355600000000, 0.0023132500000000, -0.0030272600000000 ] - [ 0.0026711100000000, 0.0000000000000000, -0.0030272600000000 ] - [ 0.0020144300000000, 0.0000000000000000, -0.0024309100000000 ] - [ -0.0010072200000000, 0.0017445500000000, -0.0024309100000000 ] - [ -0.0013355600000000, -0.0023132500000000, -0.0030272600000000 ] - [ 0.0009627500000000, -0.0009815300000000, -0.0002436800000000 ] - [ 0.0003686600000000, 0.0013245300000000, -0.0002436800000000 ] - [ -0.0013314100000000, -0.0003430000000000, -0.0002436800000000 ] - [ -0.0002401500000000, -0.0001576200000000, -0.0010936400000000 ] - [ 0.0002565700000000, -0.0001291700000000, -0.0010936400000000 ] - [ -0.0000164200000000, 0.0002867800000000, -0.0010936400000000 ] - [ -0.0000164200000000, -0.0002867800000000, -0.0010936400000000 ] - [ -0.0013314100000000, 0.0003430000000000, -0.0002436800000000 ] - [ 0.0009627500000000, 0.0009815300000000, -0.0002436800000000 ] - [ 0.0002565700000000, 0.0001291700000000, -0.0010936400000000 ] - [ -0.0002401500000000, 0.0001576200000000, -0.0010936400000000 ] - [ 0.0003686600000000, -0.0013245300000000, -0.0002436800000000 ] - [ 0.0001041400000000, 0.0001803700000000, -0.0012686500000000 ] - [ -0.0010508100000000, 0.0018200600000000, 0.0022611300000000 ] - [ 0.0021016300000000, 0.0000000000000000, 0.0022611300000000 ] - [ -0.0002082800000000, 0.0000000000000000, -0.0012686500000000 ] - [ 0.0001041400000000, -0.0001803700000000, -0.0012686500000000 ] - [ -0.0010508100000000, -0.0018200600000000, 0.0022611300000000 ] - [ -0.0015800600000000, 0.0009589500000000, 0.0057775800000000 ] - [ -0.0000404500000000, -0.0018478500000000, 0.0057775800000000 ] - [ 0.0016205100000000, 0.0008889000000000, 0.0057775800000000 ] - [ 0.0000990700000000, 0.0000248900000000, -0.0013412100000000 ] - [ -0.0000710900000000, 0.0000733500000000, -0.0013412100000000 ] - [ -0.0000279800000000, -0.0000982400000000, -0.0013412100000000 ] - [ -0.0000279800000000, 0.0000982400000000, -0.0013412100000000 ] - [ 0.0016205100000000, -0.0008889000000000, 0.0057775800000000 ] - [ -0.0015800600000000, -0.0009589500000000, 0.0057775800000000 ] - [ -0.0000710900000000, -0.0000733500000000, -0.0013412100000000 ] - [ 0.0000990700000000, -0.0000248900000000, -0.0013412100000000 ] - [ -0.0000404500000000, 0.0018478500000000, 0.0057775800000000 ] - [ -0.0026045000000000, 0.0018222900000000, 0.0003300100000000 ] - [ -0.0002759000000000, -0.0031667100000000, 0.0003300100000000 ] - [ 0.0028804000000000, 0.0013444200000000, 0.0003300100000000 ] - [ -0.0001667000000000, -0.0000315400000000, -0.0009440400000000 ] - [ 0.0001106600000000, -0.0001285900000000, -0.0009440400000000 ] - [ 0.0000560400000000, 0.0001601300000000, -0.0009440400000000 ] - [ 0.0000560400000000, -0.0001601300000000, -0.0009440400000000 ] - [ 0.0028804000000000, -0.0013444200000000, 0.0003300100000000 ] - [ -0.0026045000000000, -0.0018222900000000, 0.0003300100000000 ] - [ 0.0001106600000000, 0.0001285900000000, -0.0009440400000000 ] - [ -0.0001667000000000, 0.0000315400000000, -0.0009440400000000 ] - [ -0.0002759000000000, 0.0031667100000000, 0.0003300100000000 ] - [ 0.0001893400000000, 0.0003279500000000, -0.0016849300000000 ] - [ 0.0012476000000000, -0.0021609100000000, 0.0034461600000000 ] - [ -0.0024952000000000, 0.0000000000000000, 0.0034461600000000 ] - [ -0.0003786800000000, 0.0000000000000000, -0.0016849300000000 ] - [ 0.0001893400000000, -0.0003279500000000, -0.0016849300000000 ] - [ 0.0012476000000000, 0.0021609100000000, 0.0034461600000000 ] - [ -0.0033208500000000, -0.0057518900000000, 0.0025026400000000 ] - [ -0.0002080500000000, 0.0003603400000000, 0.0025101200000000 ] - [ 0.0004160900000000, 0.0000000000000000, 0.0025101200000000 ] - [ 0.0066417100000000, 0.0000000000000000, 0.0025026400000000 ] - [ -0.0033208500000000, 0.0057518900000000, 0.0025026400000000 ] - [ -0.0002080500000000, -0.0003603400000000, 0.0025101200000000 ] - [ 0.0041307500000000, 0.0071546700000000, -0.0048192400000000 ] - [ 0.0000915400000000, -0.0001585500000000, 0.0023699900000000 ] - [ -0.0001830700000000, 0.0000000000000000, 0.0023699900000000 ] - [ -0.0082615000000000, 0.0000000000000000, -0.0048192400000000 ] - [ 0.0041307500000000, -0.0071546700000000, -0.0048192400000000 ] - [ 0.0000915400000000, 0.0001585500000000, 0.0023699900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016436400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024103900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024103900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016436400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0488017900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0022254800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029341000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021126800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021126800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0029341000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0180376100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057488700000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007421700000000, -0.0012854800000000, -0.0004159900000000 ] - [ -0.0015782100000000, 0.0027335500000000, 0.0006783000000000 ] - [ 0.0031564300000000, 0.0000000000000000, 0.0006783000000000 ] - [ 0.0014843500000000, 0.0000000000000000, -0.0004159900000000 ] - [ -0.0007421700000000, 0.0012854800000000, -0.0004159900000000 ] - [ -0.0015782100000000, -0.0027335500000000, 0.0006783000000000 ] - [ -0.0001396900000000, -0.0002419500000000, -0.0003699600000000 ] - [ -0.0019259400000000, 0.0033358300000000, 0.0018719300000000 ] - [ 0.0038518800000000, 0.0000000000000000, 0.0018719300000000 ] - [ 0.0002793800000000, 0.0000000000000000, -0.0003699600000000 ] - [ -0.0001396900000000, 0.0002419500000000, -0.0003699600000000 ] - [ -0.0019259400000000, -0.0033358300000000, 0.0018719300000000 ] - [ 0.0001258500000000, 0.0002179800000000, -0.0005229400000000 ] - [ 0.0039570600000000, -0.0068538300000000, -0.0005533200000000 ] - [ -0.0079141200000000, 0.0000000000000000, -0.0005533200000000 ] - [ -0.0002517100000000, 0.0000000000000000, -0.0005229400000000 ] - [ 0.0001258500000000, -0.0002179800000000, -0.0005229400000000 ] - [ 0.0039570600000000, 0.0068538300000000, -0.0005533200000000 ] - [ 0.0010297100000000, 0.0017835100000000, 0.0021671300000000 ] - [ 0.0013060400000000, -0.0022621200000000, 0.0027373700000000 ] - [ -0.0026120700000000, 0.0000000000000000, 0.0027373700000000 ] - [ -0.0020594200000000, 0.0000000000000000, 0.0021671300000000 ] - [ 0.0010297100000000, -0.0017835100000000, 0.0021671300000000 ] - [ 0.0013060400000000, 0.0022621200000000, 0.0027373700000000 ] - [ -0.0007820400000000, 0.0008990600000000, 0.0000327000000000 ] - [ -0.0003875900000000, -0.0011267900000000, 0.0000327000000000 ] - [ 0.0011696200000000, 0.0002277300000000, 0.0000327000000000 ] - [ 0.0004090400000000, 0.0002697200000000, 0.0008752000000000 ] - [ -0.0004381000000000, 0.0002193800000000, 0.0008752000000000 ] - [ 0.0000290600000000, -0.0004891000000000, 0.0008752000000000 ] - [ 0.0000290600000000, 0.0004891000000000, 0.0008752000000000 ] - [ 0.0011696200000000, -0.0002277300000000, 0.0000327000000000 ] - [ -0.0007820400000000, -0.0008990600000000, 0.0000327000000000 ] - [ -0.0004381000000000, -0.0002193800000000, 0.0008752000000000 ] - [ 0.0004090400000000, -0.0002697200000000, 0.0008752000000000 ] - [ -0.0003875900000000, 0.0011267900000000, 0.0000327000000000 ] - [ 0.0001564400000000, 0.0002709600000000, 0.0012934500000000 ] - [ 0.0008050500000000, -0.0013943900000000, -0.0022429100000000 ] - [ -0.0016101000000000, 0.0000000000000000, -0.0022429100000000 ] - [ -0.0003128800000000, 0.0000000000000000, 0.0012934500000000 ] - [ 0.0001564400000000, -0.0002709600000000, 0.0012934500000000 ] - [ 0.0008050500000000, 0.0013943900000000, -0.0022429100000000 ] - [ 0.0015048900000000, -0.0009008300000000, -0.0058774300000000 ] - [ 0.0000277000000000, 0.0017536900000000, -0.0058774300000000 ] - [ -0.0015325800000000, -0.0008528600000000, -0.0058774300000000 ] - [ -0.0001506600000000, -0.0000469900000000, 0.0013003300000000 ] - [ 0.0001160200000000, -0.0001069800000000, 0.0013003300000000 ] - [ 0.0000346300000000, 0.0001539700000000, 0.0013003300000000 ] - [ 0.0000346300000000, -0.0001539700000000, 0.0013003300000000 ] - [ -0.0015325800000000, 0.0008528600000000, -0.0058774300000000 ] - [ 0.0015048900000000, 0.0009008300000000, -0.0058774300000000 ] - [ 0.0001160200000000, 0.0001069800000000, 0.0013003300000000 ] - [ -0.0001506600000000, 0.0000469900000000, 0.0013003300000000 ] - [ 0.0000277000000000, -0.0017536900000000, -0.0058774300000000 ] - [ 0.0024756600000000, -0.0019195100000000, -0.0001109500000000 ] - [ 0.0004245200000000, 0.0031037400000000, -0.0001109500000000 ] - [ -0.0029001800000000, -0.0011842300000000, -0.0001109500000000 ] - [ 0.0001751600000000, -0.0001435000000000, 0.0011743600000000 ] - [ 0.0000367000000000, 0.0002234500000000, 0.0011743600000000 ] - [ -0.0002118600000000, -0.0000799400000000, 0.0011743600000000 ] - [ -0.0002118600000000, 0.0000799400000000, 0.0011743600000000 ] - [ -0.0029001800000000, 0.0011842300000000, -0.0001109500000000 ] - [ 0.0024756600000000, 0.0019195100000000, -0.0001109500000000 ] - [ 0.0000367000000000, -0.0002234500000000, 0.0011743600000000 ] - [ 0.0001751600000000, 0.0001435000000000, 0.0011743600000000 ] - [ 0.0004245200000000, -0.0031037400000000, -0.0001109500000000 ] - [ -0.0003015500000000, -0.0005222900000000, 0.0017549800000000 ] - [ -0.0010506500000000, 0.0018197800000000, -0.0036622600000000 ] - [ 0.0021013100000000, 0.0000000000000000, -0.0036622600000000 ] - [ 0.0006030900000000, 0.0000000000000000, 0.0017549800000000 ] - [ -0.0003015500000000, 0.0005222900000000, 0.0017549800000000 ] - [ -0.0010506500000000, -0.0018197800000000, -0.0036622600000000 ] - [ 0.0032716000000000, 0.0056665800000000, -0.0023767700000000 ] - [ 0.0002396500000000, -0.0004150800000000, -0.0023432700000000 ] - [ -0.0004793000000000, 0.0000000000000000, -0.0023432700000000 ] - [ -0.0065432000000000, 0.0000000000000000, -0.0023767700000000 ] - [ 0.0032716000000000, -0.0056665800000000, -0.0023767700000000 ] - [ 0.0002396500000000, 0.0004150800000000, -0.0023432700000000 ] - [ -0.0041531200000000, -0.0071934200000000, 0.0046384800000000 ] - [ -0.0000853400000000, 0.0001478200000000, -0.0026302500000000 ] - [ 0.0001706800000000, 0.0000000000000000, -0.0026302500000000 ] - [ 0.0083062400000000, 0.0000000000000000, 0.0046384800000000 ] - [ -0.0041531200000000, 0.0071934200000000, 0.0046384800000000 ] - [ -0.0000853400000000, -0.0001478200000000, -0.0026302500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019064100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021469600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021469600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019064100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0504462900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019913500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022621400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014039100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014039100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022621400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0192882100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067528700000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001365700000000, 0.0000413600000000, 0.0003214500000000 ] - [ 0.0332907900000000, 0.0006160800000000, 0.0026126500000000 ] - [ 0.0061659100000000, 0.0144294600000000, -0.0012825700000000 ] - [ -0.0000886000000000, -0.0000857500000000, 0.0000546700000000 ] - [ -0.0000155000000000, 0.0000663200000000, 0.0000371000000000 ] - [ 0.0077218300000000, -0.0161247000000000, -0.0010048800000000 ] - [ 0.0022609600000000, -0.0001334300000000, 0.0017338500000000 ] - [ 0.0026891200000000, -0.0001260500000000, 0.0018102900000000 ] - [ -0.0003846300000000, 0.0014688200000000, -0.0007754300000000 ] - [ -0.0000274000000000, -0.0016088200000000, -0.0008736600000000 ] - [ -0.0005442400000000, 0.0017960200000000, -0.0007450600000000 ] - [ 0.0001632100000000, -0.0013015300000000, -0.0009015500000000 ] - [ 0.0361715600000000, 0.0004368400000000, 0.0062688800000000 ] - [ 0.0001006300000000, 0.0000484200000000, 0.0001563000000000 ] - [ 0.0000148800000000, 0.0001026800000000, -0.0000928400000000 ] - [ 0.0087700600000000, -0.0171502800000000, -0.0031590200000000 ] - [ 0.0073090800000000, 0.0152282500000000, -0.0030350400000000 ] - [ -0.0000599600000000, -0.0001295700000000, -0.0000788300000000 ] - [ -0.0001389700000000, -0.0000544000000000, -0.0002295000000000 ] - [ -0.0121174100000000, 0.0075110800000000, 0.0009967400000000 ] - [ -0.0054415600000000, -0.0038761400000000, 0.0001001200000000 ] - [ -0.0000125600000000, 0.0000986400000000, -0.0000602200000000 ] - [ 0.0000383900000000, -0.0000505000000000, -0.0001242200000000 ] - [ 0.0010892100000000, 0.0075914900000000, -0.0014902500000000 ] - [ 0.0011349300000000, -0.0068673400000000, -0.0004283000000000 ] - [ -0.0116982500000000, -0.0073693000000000, -0.0004298700000000 ] - [ -0.0059606100000000, 0.0038296200000000, 0.0004843400000000 ] - [ 0.0001972200000000, 0.0000476400000000, -0.0003274700000000 ] - [ 0.0000130000000000, 0.0000452700000000, -0.0000276400000000 ] - [ 0.0000953400000000, -0.0001061600000000, -0.0000262700000000 ] - [ -0.0001462000000000, 0.0001340000000000, -0.0002492000000000 ] - [ 0.0195016900000000, 0.0003878100000000, 0.0099921900000000 ] - [ 0.0126901100000000, 0.0047719000000000, -0.0057378800000000 ] - [ -0.0000501000000000, -0.0000099700000000, -0.0001067600000000 ] - [ 0.0000560200000000, -0.0001667200000000, -0.0000300400000000 ] - [ 0.0128513900000000, -0.0045277600000000, -0.0055280500000000 ] - [ -0.0005298300000000, 0.0006243200000000, -0.0020804900000000 ] - [ -0.0007030600000000, -0.0002503500000000, -0.0021369900000000 ] - [ 0.0011222400000000, -0.0005150100000000, 0.0006274300000000 ] - [ 0.0007838800000000, 0.0004795600000000, 0.0004089400000000 ] - [ 0.0003874700000000, -0.0012737600000000, 0.0017174000000000 ] - [ 0.0000429400000000, 0.0004908400000000, 0.0015425700000000 ] - [ -0.0005444600000000, -0.0009572400000000, -0.0001885200000000 ] - [ -0.0024583000000000, 0.0000037300000000, 0.0005264500000000 ] - [ -0.0005714500000000, 0.0011604300000000, -0.0003939800000000 ] - [ -0.0007103700000000, -0.0005353900000000, -0.0020324300000000 ] - [ 0.0001386200000000, 0.0009627100000000, 0.0015881800000000 ] - [ 0.0010369800000000, -0.0004483300000000, 0.0003908900000000 ] - [ -0.0023277900000000, -0.0000067800000000, 0.0002858300000000 ] - [ -0.0004941900000000, 0.0003401800000000, -0.0022740700000000 ] - [ 0.0003253900000000, -0.0007783000000000, 0.0015969700000000 ] - [ -0.0005332900000000, 0.0011682500000000, -0.0002675200000000 ] - [ -0.0005134600000000, -0.0009798600000000, -0.0000805800000000 ] - [ 0.0008356800000000, 0.0005541100000000, 0.0006151200000000 ] - [ -0.0000257900000000, -0.0001101400000000, 0.0001210400000000 ] - [ -0.0000480800000000, -0.0000693600000000, 0.0000202000000000 ] - [ -0.0000372200000000, 0.0001848700000000, 0.0001810300000000 ] - [ 0.0341106100000000, 0.0004441200000000, 0.0184269500000000 ] - [ 0.0168162100000000, -0.0094601900000000, -0.0086152600000000 ] - [ 0.0159201300000000, 0.0092183700000000, -0.0082937900000000 ] - [ -0.0134522000000000, 0.0089100100000000, 0.0004945800000000 ] - [ 0.0000567800000000, -0.0000831600000000, -0.0000692500000000 ] - [ 0.0000233300000000, 0.0000510300000000, 0.0002009600000000 ] - [ 0.0011716900000000, 0.0086800900000000, -0.0004821100000000 ] - [ -0.0063131900000000, -0.0036100300000000, 0.0002887600000000 ] - [ 0.0001746800000000, 0.0000371700000000, 0.0001945800000000 ] - [ -0.0128631700000000, -0.0087609100000000, -0.0013268800000000 ] - [ -0.0000779500000000, -0.0000795600000000, -0.0000722100000000 ] - [ -0.0001741800000000, -0.0001113400000000, 0.0001387100000000 ] - [ -0.0067825700000000, 0.0038047400000000, 0.0009526600000000 ] - [ 0.0008736900000000, -0.0074178400000000, 0.0004964300000000 ] - [ 0.0001026600000000, 0.0001589500000000, 0.0000738600000000 ] - [ 0.0140953500000000, 0.0004627400000000, -0.0093970100000000 ] - [ 0.0003661700000000, -0.0000182900000000, -0.0002951900000000 ] - [ -0.0002647300000000, 0.0003606400000000, 0.0002979400000000 ] - [ -0.0017286600000000, -0.0099068800000000, 0.0051605900000000 ] - [ -0.0028734800000000, 0.0090392000000000, 0.0044307300000000 ] - [ -0.0002230000000000, -0.0002801400000000, 0.0002644700000000 ] - [ 0.0002813200000000, 0.0000090700000000, -0.0005032100000000 ] - [ 0.0142326400000000, 0.0006685700000000, -0.0100728300000000 ] - [ -0.0037238300000000, 0.0095925800000000, 0.0045159400000000 ] - [ -0.0003040300000000, -0.0003043100000000, 0.0000404300000000 ] - [ -0.0002779000000000, 0.0003466800000000, 0.0000751700000000 ] - [ -0.0024639800000000, -0.0104469600000000, 0.0052094800000000 ] - [ -0.0025851000000000, 0.0000055900000000, -0.0001189200000000 ] - [ 0.0013245100000000, 0.0007443700000000, -0.0001182900000000 ] - [ -0.0070121900000000, 0.0000501400000000, -0.0000923000000000 ] - [ 0.0008774900000000, -0.0003206000000000, -0.0001145200000000 ] - [ 0.0008085400000000, -0.0002869100000000, 0.0001265600000000 ] - [ 0.0014387100000000, 0.0009070000000000, 0.0001307900000000 ] - [ -0.1671392300000000, -0.0000428700000000, 0.0000132400000000 ] - [ 0.0001310300000000, 0.0000032900000000, 0.0003643000000000 ] - [ -0.0002977100000000, -0.0000000800000000, 0.0003532000000000 ] - [ 0.0072261000000000, -0.0014468200000000, 0.0003537400000000 ] - [ 0.0001257800000000, 0.0000164300000000, -0.0005029900000000 ] - [ 0.0074478900000000, 0.0000583400000000, -0.0005208300000000 ]- atom: 91 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000975900000000, 0.0000235100000000, -0.0000460200000000 ] - [ -0.0335074300000000, -0.0005550300000000, -0.0024917800000000 ] - [ -0.0061459200000000, -0.0144496200000000, 0.0015450200000000 ] - [ 0.0000130500000000, 0.0000878200000000, 0.0002173400000000 ] - [ 0.0000732300000000, -0.0001432500000000, 0.0002349600000000 ] - [ -0.0078305900000000, 0.0160591500000000, 0.0012662700000000 ] - [ -0.0025325800000000, -0.0003298500000000, -0.0016564300000000 ] - [ -0.0024086000000000, -0.0003263100000000, -0.0017230000000000 ] - [ -0.0001451800000000, -0.0014546600000000, 0.0008631300000000 ] - [ 0.0005478700000000, 0.0015975800000000, 0.0009485000000000 ] - [ 0.0002855500000000, -0.0013408400000000, 0.0008167600000000 ] - [ 0.0000939700000000, 0.0017704100000000, 0.0009885600000000 ] - [ -0.0359189500000000, -0.0003347500000000, -0.0061169800000000 ] - [ -0.0001454600000000, 0.0000310900000000, -0.0001741700000000 ] - [ 0.0000829500000000, -0.0000946900000000, 0.0000767400000000 ] - [ -0.0087910300000000, 0.0171140900000000, 0.0031529100000000 ] - [ -0.0071824400000000, -0.0152543600000000, 0.0030189700000000 ] - [ 0.0000141500000000, 0.0000386300000000, 0.0000636800000000 ] - [ 0.0001362900000000, 0.0000394400000000, -0.0000590600000000 ] - [ 0.0121296500000000, -0.0075296000000000, -0.0012563900000000 ] - [ 0.0054825700000000, 0.0038786800000000, -0.0003745000000000 ] - [ 0.0000094100000000, -0.0001031200000000, -0.0002203400000000 ] - [ -0.0000331500000000, 0.0000471200000000, -0.0001494200000000 ] - [ -0.0010983200000000, -0.0076269800000000, 0.0012127400000000 ] - [ -0.0009624000000000, 0.0068097200000000, 0.0001777300000000 ] - [ 0.0117034900000000, 0.0075885300000000, 0.0001986600000000 ] - [ 0.0057959000000000, -0.0039282000000000, -0.0007376100000000 ] - [ -0.0000129400000000, 0.0000475300000000, 0.0000728900000000 ] - [ -0.0001836700000000, 0.0000506500000000, -0.0002188300000000 ] - [ -0.0000974700000000, -0.0001098900000000, -0.0002304000000000 ] - [ 0.0001440900000000, 0.0000710200000000, -0.0000020700000000 ] - [ -0.0212858100000000, -0.0003232700000000, -0.0115994800000000 ] - [ -0.0124437900000000, -0.0044543300000000, 0.0052909800000000 ] - [ -0.0001266600000000, -0.0001008500000000, -0.0001474400000000 ] - [ 0.0001260100000000, 0.0000652400000000, -0.0002278200000000 ] - [ -0.0127373600000000, 0.0040638400000000, 0.0050298600000000 ] - [ 0.0008158300000000, -0.0001291500000000, 0.0021155500000000 ] - [ 0.0004164500000000, 0.0007302600000000, 0.0021694600000000 ] - [ -0.0005591400000000, 0.0005199000000000, -0.0005994900000000 ] - [ -0.0013106600000000, -0.0004736700000000, -0.0003602600000000 ] - [ -0.0001223100000000, 0.0007956500000000, -0.0016835100000000 ] - [ -0.0003214300000000, -0.0009800500000000, -0.0015056800000000 ] - [ 0.0004986600000000, 0.0009756400000000, 0.0001513300000000 ] - [ 0.0024222900000000, -0.0000618600000000, -0.0005543300000000 ] - [ 0.0006139100000000, -0.0011261400000000, 0.0003569200000000 ] - [ 0.0006730700000000, 0.0004937200000000, 0.0019911100000000 ] - [ -0.0000810500000000, -0.0009809700000000, -0.0016214900000000 ] - [ -0.0010262000000000, 0.0004990500000000, -0.0004202000000000 ] - [ 0.0023250700000000, -0.0000500200000000, -0.0003310300000000 ] - [ 0.0005266400000000, -0.0003798300000000, 0.0022364300000000 ] - [ -0.0003513900000000, 0.0007314300000000, -0.0016305900000000 ] - [ 0.0005797600000000, -0.0011247400000000, 0.0002291000000000 ] - [ 0.0004589000000000, 0.0010060300000000, 0.0000447500000000 ] - [ -0.0008229400000000, -0.0005060100000000, -0.0006581100000000 ] - [ -0.0001136300000000, 0.0000242600000000, 0.0000881600000000 ] - [ 0.0002080900000000, -0.0000013100000000, 0.0001996100000000 ] - [ 0.0000464700000000, -0.0000121700000000, 0.0000314000000000 ] - [ -0.0318339300000000, -0.0005501000000000, -0.0164953800000000 ] - [ -0.0168314100000000, 0.0099610300000000, 0.0091894600000000 ] - [ -0.0161600700000000, -0.0094694600000000, 0.0087952300000000 ] - [ 0.0132601600000000, -0.0089619700000000, -0.0003056900000000 ] - [ -0.0000646000000000, -0.0000876300000000, 0.0002830000000000 ] - [ -0.0001592400000000, 0.0000596900000000, 0.0000213400000000 ] - [ -0.0010239200000000, -0.0087364600000000, 0.0006920500000000 ] - [ 0.0062626100000000, 0.0037795200000000, -0.0000863900000000 ] - [ -0.0000163400000000, 0.0000432400000000, 0.0000228400000000 ] - [ 0.0127096600000000, 0.0085242000000000, 0.0013851200000000 ] - [ 0.0002103200000000, -0.0001471500000000, 0.0001620400000000 ] - [ -0.0000659000000000, 0.0001175600000000, -0.0000485000000000 ] - [ 0.0069850500000000, -0.0038176400000000, -0.0008669500000000 ] - [ -0.0010045900000000, 0.0075801400000000, -0.0004108700000000 ] - [ 0.0000228000000000, 0.0000474200000000, 0.0000159000000000 ] - [ -0.0140564300000000, -0.0005294700000000, 0.0094420400000000 ] - [ -0.0003250500000000, -0.0000477700000000, 0.0004581800000000 ] - [ 0.0001784000000000, -0.0003590900000000, -0.0001323800000000 ] - [ 0.0018442300000000, 0.0099280100000000, -0.0050052900000000 ] - [ 0.0028674500000000, -0.0089846400000000, -0.0042734400000000 ] - [ 0.0002645300000000, 0.0003544000000000, -0.0000958700000000 ] - [ -0.0002714600000000, 0.0000132600000000, 0.0002603900000000 ] - [ -0.0142967500000000, -0.0006602700000000, 0.0099220600000000 ] - [ 0.0037007100000000, -0.0095764500000000, -0.0047701100000000 ] - [ 0.0002837100000000, 0.0003039600000000, -0.0002872200000000 ] - [ 0.0002854500000000, -0.0003637600000000, -0.0003205300000000 ] - [ 0.0024179500000000, 0.0104092100000000, -0.0054590800000000 ] - [ 0.0025823900000000, -0.0000092700000000, -0.0001174600000000 ] - [ -0.0013262400000000, -0.0007443500000000, -0.0001147900000000 ] - [ 0.0070321000000000, -0.0000467900000000, -0.0000868500000000 ] - [ -0.0008805900000000, 0.0003158500000000, -0.0001139300000000 ] - [ -0.0008130000000000, 0.0002898600000000, 0.0001060300000000 ] - [ -0.0014407100000000, -0.0008964000000000, 0.0001077200000000 ] - [ 0.1664543600000000, -0.0000289500000000, 0.0000531700000000 ] - [ -0.0001335800000000, -0.0000019600000000, 0.0003600100000000 ] - [ 0.0002889700000000, 0.0000061200000000, 0.0003483400000000 ] - [ -0.0071947800000000, 0.0013901000000000, 0.0003590400000000 ] - [ -0.0001364500000000, 0.0000092400000000, -0.0004925900000000 ] - [ -0.0074430500000000, 0.0000123200000000, -0.0004937400000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004340100000000, 0.0004384300000000, 0.0011537900000000 ] - [ 0.0222494900000000, -0.0003445900000000, -0.0003980900000000 ] - [ -0.0114231700000000, -0.0190963300000000, -0.0003980900000000 ] - [ -0.0005967000000000, 0.0001566500000000, 0.0011537900000000 ] - [ 0.0001626900000000, -0.0005950800000000, 0.0011537900000000 ] - [ -0.0108263200000000, 0.0194409200000000, -0.0003980900000000 ] - [ 0.0008087700000000, -0.0002235600000000, 0.0007733300000000 ] - [ 0.0015249700000000, -0.0002097800000000, 0.0009216100000000 ] - [ -0.0009441600000000, -0.0012157700000000, 0.0009216100000000 ] - [ -0.0002107700000000, 0.0008121900000000, 0.0007733300000000 ] - [ -0.0005979900000000, -0.0005886300000000, 0.0007733300000000 ] - [ -0.0005808000000000, 0.0014255500000000, 0.0009216100000000 ] - [ 0.0215520800000000, -0.0002450300000000, 0.0025753300000000 ] - [ -0.0001386300000000, 0.0004946200000000, 0.0010201400000000 ] - [ 0.0004976700000000, -0.0001272500000000, 0.0010201400000000 ] - [ -0.0105638400000000, 0.0187871700000000, 0.0025753300000000 ] - [ -0.0109882500000000, -0.0185421300000000, 0.0025753300000000 ] - [ -0.0003590400000000, -0.0003673700000000, 0.0010201400000000 ] - [ -0.0004874600000000, -0.0007976500000000, -0.0023673700000000 ] - [ -0.0085181300000000, 0.0072403700000000, 0.0060746600000000 ] - [ 0.0105294000000000, 0.0037567300000000, 0.0060746600000000 ] - [ 0.0009345100000000, -0.0000233300000000, -0.0023673700000000 ] - [ -0.0004470600000000, 0.0008209800000000, -0.0023673700000000 ] - [ -0.0020112800000000, -0.0109971000000000, 0.0060746600000000 ] - [ -0.0013209800000000, 0.0101618000000000, 0.0042080500000000 ] - [ -0.0081398800000000, -0.0062249000000000, 0.0042080500000000 ] - [ 0.0094608600000000, -0.0039368900000000, 0.0042080500000000 ] - [ 0.0001740800000000, 0.0000133000000000, -0.0026697600000000 ] - [ -0.0000985600000000, 0.0001441100000000, -0.0026697600000000 ] - [ -0.0000755200000000, -0.0001574100000000, -0.0026697600000000 ] - [ -0.0002186600000000, 0.0003307900000000, -0.0024563800000000 ] - [ 0.0109492200000000, 0.0001919100000000, 0.0227159900000000 ] - [ -0.0053084100000000, -0.0095782600000000, 0.0227159900000000 ] - [ -0.0001771400000000, -0.0003547600000000, -0.0024563800000000 ] - [ 0.0003958000000000, 0.0000239700000000, -0.0024563800000000 ] - [ -0.0056408100000000, 0.0093863500000000, 0.0227159900000000 ] - [ -0.0005893300000000, 0.0005933600000000, -0.0024243200000000 ] - [ -0.0014189900000000, -0.0006001300000000, -0.0024544800000000 ] - [ 0.0001897600000000, 0.0015289500000000, -0.0024544800000000 ] - [ -0.0002192000000000, -0.0008070600000000, -0.0024243200000000 ] - [ 0.0008085300000000, 0.0002136900000000, -0.0024243200000000 ] - [ 0.0012292300000000, -0.0009288200000000, -0.0024544800000000 ] - [ 0.0003507200000000, 0.0004120300000000, -0.0016617200000000 ] - [ -0.0005321900000000, 0.0000977200000000, -0.0016617200000000 ] - [ 0.0001814600000000, -0.0005097500000000, -0.0016617200000000 ] - [ -0.0005762700000000, -0.0003871200000000, -0.0024812900000000 ] - [ 0.0006233900000000, -0.0003055100000000, -0.0024812900000000 ] - [ -0.0000471200000000, 0.0006926200000000, -0.0024812900000000 ] - [ -0.0001715000000000, 0.0001012900000000, -0.0019237600000000 ] - [ -0.0013843500000000, 0.0008568400000000, -0.0024104100000000 ] - [ 0.0014342200000000, 0.0007704600000000, -0.0024104100000000 ] - [ -0.0000019700000000, -0.0001991700000000, -0.0019237600000000 ] - [ 0.0001734700000000, 0.0000978800000000, -0.0019237600000000 ] - [ -0.0000498700000000, -0.0016273000000000, -0.0024104100000000 ] - [ -0.0004958300000000, 0.0006150900000000, -0.0021240900000000 ] - [ -0.0002847700000000, -0.0007369500000000, -0.0021240900000000 ] - [ 0.0007806000000000, 0.0001218600000000, -0.0021240900000000 ] - [ 0.0163762900000000, 0.0001762700000000, 0.0256761800000000 ] - [ -0.0083408000000000, 0.0140941500000000, 0.0256761800000000 ] - [ -0.0080354900000000, -0.0142704200000000, 0.0256761800000000 ] - [ -0.0085344500000000, 0.0071371700000000, 0.0049032000000000 ] - [ 0.0006483300000000, -0.0001415700000000, -0.0022774600000000 ] - [ -0.0004467700000000, -0.0004906900000000, -0.0022774600000000 ] - [ -0.0019137500000000, -0.0109596400000000, 0.0049032000000000 ] - [ 0.0104482000000000, 0.0038224700000000, 0.0049032000000000 ] - [ -0.0002015700000000, 0.0006322600000000, -0.0022774600000000 ] - [ -0.0079651800000000, -0.0063623400000000, 0.0031576600000000 ] - [ -0.0000631600000000, 0.0000428200000000, -0.0024057200000000 ] - [ 0.0000686700000000, 0.0000332900000000, -0.0024057200000000 ] - [ 0.0094925400000000, -0.0037168800000000, 0.0031576600000000 ] - [ -0.0015273500000000, 0.0100792200000000, 0.0031576600000000 ] - [ -0.0000055000000000, -0.0000761100000000, -0.0024057200000000 ] - [ -0.0097425500000000, -0.0002454500000000, 0.0000711600000000 ] - [ -0.0001946700000000, 0.0000022700000000, 0.0042973600000000 ] - [ 0.0000992900000000, 0.0001674500000000, 0.0042973600000000 ] - [ 0.0050838400000000, -0.0083145700000000, 0.0000711600000000 ] - [ 0.0046587100000000, 0.0085600200000000, 0.0000711600000000 ] - [ 0.0000953700000000, -0.0001697200000000, 0.0042973600000000 ] - [ -0.0003326600000000, 0.0000277200000000, 0.0043735700000000 ] - [ -0.0107409400000000, -0.0002686000000000, 0.0022626900000000 ] - [ 0.0051378600000000, 0.0094362300000000, 0.0022626900000000 ] - [ 0.0001423200000000, -0.0003019500000000, 0.0043735700000000 ] - [ 0.0001903400000000, 0.0002742300000000, 0.0043735700000000 ] - [ 0.0056030900000000, -0.0091676300000000, 0.0022626900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064026000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013204800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0159774400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0025066200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0027109500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018654400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1748367000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064929700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0068194700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0213918900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057283600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0219853400000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003956600000000, -0.0004240000000000, -0.0008819800000000 ] - [ -0.0223568300000000, 0.0003946900000000, 0.0006593300000000 ] - [ 0.0115202300000000, 0.0191642400000000, 0.0006593300000000 ] - [ 0.0005650300000000, -0.0001306600000000, -0.0008819800000000 ] - [ -0.0001693600000000, 0.0005546600000000, -0.0008819800000000 ] - [ 0.0108366000000000, -0.0195589300000000, 0.0006593300000000 ] - [ -0.0010654000000000, -0.0002395100000000, -0.0007019600000000 ] - [ -0.0012874600000000, -0.0002014300000000, -0.0008442400000000 ] - [ 0.0004692900000000, 0.0012156900000000, -0.0008442400000000 ] - [ 0.0007401200000000, -0.0008029100000000, -0.0007019600000000 ] - [ 0.0003252800000000, 0.0010424200000000, -0.0007019600000000 ] - [ 0.0008181700000000, -0.0010142600000000, -0.0008442400000000 ] - [ -0.0215080300000000, 0.0003647600000000, -0.0025925600000000 ] - [ 0.0000878300000000, -0.0003800200000000, -0.0010402200000000 ] - [ -0.0003730200000000, 0.0001139500000000, -0.0010402200000000 ] - [ 0.0104381200000000, -0.0188088800000000, -0.0025925600000000 ] - [ 0.0110699000000000, 0.0184441200000000, -0.0025925600000000 ] - [ 0.0002851900000000, 0.0002660700000000, -0.0010402200000000 ] - [ 0.0005135300000000, 0.0008267300000000, 0.0021036400000000 ] - [ 0.0085029100000000, -0.0072069900000000, -0.0063420000000000 ] - [ -0.0104928900000000, -0.0037602500000000, -0.0063420000000000 ] - [ -0.0009727400000000, 0.0000313600000000, 0.0021036400000000 ] - [ 0.0004592100000000, -0.0008581000000000, 0.0021036400000000 ] - [ 0.0019899800000000, 0.0109672300000000, -0.0063420000000000 ] - [ 0.0014883400000000, -0.0102431100000000, -0.0044332800000000 ] - [ 0.0081266200000000, 0.0064105000000000, -0.0044332800000000 ] - [ -0.0096149600000000, 0.0038326100000000, -0.0044332800000000 ] - [ -0.0000151100000000, 0.0000867500000000, 0.0024523800000000 ] - [ -0.0000675700000000, -0.0000564700000000, 0.0024523800000000 ] - [ 0.0000826900000000, -0.0000302900000000, 0.0024523800000000 ] - [ 0.0002379600000000, -0.0001469400000000, 0.0022601700000000 ] - [ -0.0120767800000000, -0.0001012900000000, -0.0235840300000000 ] - [ 0.0059506700000000, 0.0105094400000000, -0.0235840300000000 ] - [ 0.0000082800000000, 0.0002795500000000, 0.0022601700000000 ] - [ -0.0002462400000000, -0.0001326100000000, 0.0022601700000000 ] - [ 0.0061261100000000, -0.0104081500000000, -0.0235840300000000 ] - [ 0.0008546000000000, -0.0001267700000000, 0.0024567000000000 ] - [ 0.0011555600000000, 0.0010778000000000, 0.0024850700000000 ] - [ 0.0003556300000000, -0.0015396400000000, 0.0024850700000000 ] - [ -0.0003175200000000, 0.0008034900000000, 0.0024567000000000 ] - [ -0.0005370800000000, -0.0006767200000000, 0.0024567000000000 ] - [ -0.0015111800000000, 0.0004618400000000, 0.0024850700000000 ] - [ -0.0003961000000000, -0.0003829500000000, 0.0016095200000000 ] - [ 0.0005296900000000, -0.0001515600000000, 0.0016095200000000 ] - [ -0.0001335900000000, 0.0005345100000000, 0.0016095200000000 ] - [ 0.0005203100000000, 0.0003551200000000, 0.0024411800000000 ] - [ -0.0005677000000000, 0.0002730400000000, 0.0024411800000000 ] - [ 0.0000473900000000, -0.0006281600000000, 0.0024411800000000 ] - [ 0.0001664900000000, -0.0001598100000000, 0.0018847500000000 ] - [ 0.0014459000000000, -0.0008797600000000, 0.0023621200000000 ] - [ -0.0014848500000000, -0.0008123100000000, 0.0023621200000000 ] - [ 0.0000551500000000, 0.0002240900000000, 0.0018847500000000 ] - [ -0.0002216400000000, -0.0000642800000000, 0.0018847500000000 ] - [ 0.0000389400000000, 0.0016920700000000, 0.0023621200000000 ] - [ 0.0003556000000000, -0.0007088000000000, 0.0023577900000000 ] - [ 0.0004360400000000, 0.0006623500000000, 0.0023577900000000 ] - [ -0.0007916300000000, 0.0000464400000000, 0.0023577900000000 ] - [ -0.0153227600000000, -0.0003141600000000, -0.0248660400000000 ] - [ 0.0079334500000000, -0.0131128200000000, -0.0248660400000000 ] - [ 0.0073893100000000, 0.0134269800000000, -0.0248660400000000 ] - [ 0.0084094000000000, -0.0072362300000000, -0.0046873800000000 ] - [ -0.0006421900000000, -0.0000238700000000, 0.0025039600000000 ] - [ 0.0003004200000000, 0.0005680900000000, 0.0025039600000000 ] - [ 0.0020620600000000, 0.0109008700000000, -0.0046873800000000 ] - [ -0.0104714600000000, -0.0036646400000000, -0.0046873800000000 ] - [ 0.0003417700000000, -0.0005442200000000, 0.0025039600000000 ] - [ 0.0078773400000000, 0.0061987800000000, -0.0030716600000000 ] - [ 0.0001725700000000, -0.0002256000000000, 0.0024959700000000 ] - [ -0.0002816500000000, -0.0000366500000000, 0.0024959700000000 ] - [ -0.0093069700000000, 0.0037225900000000, -0.0030716600000000 ] - [ 0.0014296300000000, -0.0099213700000000, -0.0030716600000000 ] - [ 0.0001090900000000, 0.0002622400000000, 0.0024959700000000 ] - [ 0.0097455200000000, 0.0001895600000000, 0.0000886000000000 ] - [ 0.0002200800000000, -0.0000457600000000, -0.0041507700000000 ] - [ -0.0001496700000000, -0.0001677100000000, -0.0041507700000000 ] - [ -0.0050369300000000, 0.0083450900000000, 0.0000886000000000 ] - [ -0.0047086000000000, -0.0085346500000000, 0.0000886000000000 ] - [ -0.0000704100000000, 0.0002134700000000, -0.0041507700000000 ] - [ 0.0003416100000000, -0.0000140900000000, -0.0046270900000000 ] - [ 0.0106937800000000, 0.0002731700000000, -0.0025232000000000 ] - [ -0.0051103200000000, -0.0093976700000000, -0.0025232000000000 ] - [ -0.0001586100000000, 0.0003028800000000, -0.0046270900000000 ] - [ -0.0001830000000000, -0.0002888000000000, -0.0046270900000000 ] - [ -0.0055834600000000, 0.0091245000000000, -0.0025232000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066475700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015851100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0164243900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027891800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0025055800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0016526700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1758182400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058960100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061706000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0220756100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067059900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0210389500000000 ]- atom: 95 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0079390000000000, 0.0155532100000000, 0.0039034100000000 ] - [ -0.0000652500000000, -0.0000601200000000, 0.0002194200000000 ] - [ 0.0001620400000000, 0.0000000000000000, -0.0000459000000000 ] - [ 0.0347717400000000, 0.0000000000000000, -0.0074985800000000 ] - [ 0.0079390000000000, -0.0155532100000000, 0.0039034100000000 ] - [ -0.0000652500000000, 0.0000601200000000, 0.0002194200000000 ] - [ -0.0005688300000000, 0.0013308000000000, 0.0008523600000000 ] - [ 0.0001627800000000, -0.0017022900000000, 0.0009755000000000 ] - [ 0.0023748500000000, 0.0000000000000000, -0.0018274000000000 ] - [ 0.0025027400000000, 0.0000000000000000, -0.0015688100000000 ] - [ -0.0005688300000000, -0.0013308000000000, 0.0008523600000000 ] - [ 0.0001627800000000, 0.0017022900000000, 0.0009755000000000 ] - [ -0.0000245600000000, 0.0001353100000000, 0.0000777300000000 ] - [ 0.0067733200000000, -0.0158830400000000, 0.0006643000000000 ] - [ 0.0343969700000000, 0.0000000000000000, -0.0012560700000000 ] - [ 0.0000627000000000, 0.0000000000000000, -0.0001750200000000 ] - [ -0.0000245600000000, -0.0001353100000000, 0.0000777300000000 ] - [ 0.0067733200000000, 0.0158830400000000, 0.0006643000000000 ] - [ 0.0151730600000000, 0.0072740400000000, 0.0060238100000000 ] - [ 0.0000907900000000, 0.0000036800000000, -0.0002285400000000 ] - [ 0.0000139200000000, 0.0000000000000000, 0.0000113400000000 ] - [ 0.0292827600000000, 0.0000000000000000, -0.0135501200000000 ] - [ 0.0151730600000000, -0.0072740400000000, 0.0060238100000000 ] - [ 0.0000907900000000, -0.0000036800000000, -0.0002285400000000 ] - [ -0.0000706500000000, -0.0000108500000000, -0.0000381300000000 ] - [ 0.0000330700000000, 0.0001479300000000, -0.0001727300000000 ] - [ -0.0001593800000000, -0.0001608200000000, -0.0002353600000000 ] - [ -0.0064280800000000, -0.0036303900000000, -0.0009669700000000 ] - [ -0.0127740200000000, 0.0086580600000000, 0.0011179900000000 ] - [ 0.0010355400000000, 0.0077241900000000, -0.0005702400000000 ] - [ 0.0010355400000000, -0.0077241900000000, -0.0005702400000000 ] - [ -0.0001593800000000, 0.0001608200000000, -0.0002353600000000 ] - [ -0.0000706500000000, 0.0000108500000000, -0.0000381300000000 ] - [ -0.0127740200000000, -0.0086580600000000, 0.0011179900000000 ] - [ -0.0064280800000000, 0.0036303900000000, -0.0009669700000000 ] - [ 0.0000330700000000, -0.0001479300000000, -0.0001727300000000 ] - [ -0.0003234700000000, -0.0007556200000000, 0.0001195400000000 ] - [ -0.0007322400000000, 0.0013855200000000, 0.0003503300000000 ] - [ -0.0021648100000000, 0.0000000000000000, -0.0005983300000000 ] - [ -0.0025560000000000, 0.0000000000000000, -0.0001388100000000 ] - [ -0.0003234700000000, 0.0007556200000000, 0.0001195400000000 ] - [ -0.0007322400000000, -0.0013855200000000, 0.0003503300000000 ] - [ -0.0005230200000000, 0.0003961200000000, 0.0022485500000000 ] - [ 0.0008308400000000, 0.0004894500000000, -0.0007065500000000 ] - [ 0.0002698400000000, -0.0006123700000000, -0.0015815600000000 ] - [ 0.0002188000000000, -0.0011417600000000, -0.0016794900000000 ] - [ -0.0006426500000000, 0.0004700800000000, 0.0019522200000000 ] - [ 0.0010824800000000, 0.0005055700000000, -0.0003214400000000 ] - [ 0.0010824800000000, -0.0005055700000000, -0.0003214400000000 ] - [ 0.0002698400000000, 0.0006123700000000, -0.0015815600000000 ] - [ -0.0005230200000000, -0.0003961200000000, 0.0022485500000000 ] - [ -0.0006426500000000, -0.0004700800000000, 0.0019522200000000 ] - [ 0.0002188000000000, 0.0011417600000000, -0.0016794900000000 ] - [ 0.0008308400000000, -0.0004894500000000, -0.0007065500000000 ] - [ -0.0122357700000000, 0.0076207500000000, -0.0010283000000000 ] - [ 0.0012356900000000, 0.0073644600000000, 0.0014058100000000 ] - [ -0.0057857700000000, -0.0039395900000000, -0.0000628000000000 ] - [ -0.0000026100000000, -0.0001817000000000, 0.0000243000000000 ] - [ -0.0000614900000000, 0.0000924500000000, 0.0002052200000000 ] - [ -0.0000415900000000, 0.0000648400000000, 0.0001052600000000 ] - [ -0.0000415900000000, -0.0000648400000000, 0.0001052600000000 ] - [ -0.0057857700000000, 0.0039395900000000, -0.0000628000000000 ] - [ -0.0122357700000000, -0.0076207500000000, -0.0010283000000000 ] - [ -0.0000614900000000, -0.0000924500000000, 0.0002052200000000 ] - [ -0.0000026100000000, 0.0001817000000000, 0.0000243000000000 ] - [ 0.0012356900000000, -0.0073644600000000, 0.0014058100000000 ] - [ 0.0000326400000000, -0.0001089400000000, -0.0000409800000000 ] - [ 0.0136672400000000, -0.0062606100000000, 0.0073969200000000 ] - [ 0.0230688000000000, 0.0000000000000000, -0.0136332000000000 ] - [ 0.0002453500000000, 0.0000000000000000, 0.0002558200000000 ] - [ 0.0000326400000000, 0.0001089400000000, -0.0000409800000000 ] - [ 0.0136672400000000, 0.0062606100000000, 0.0073969200000000 ] - [ -0.0003254500000000, 0.0002863100000000, -0.0001016200000000 ] - [ -0.0033729500000000, -0.0105036400000000, -0.0053818800000000 ] - [ 0.0146730300000000, 0.0000000000000000, 0.0109581200000000 ] - [ 0.0003061800000000, 0.0000000000000000, 0.0004459900000000 ] - [ -0.0003254500000000, -0.0002863100000000, -0.0001016200000000 ] - [ -0.0033729500000000, 0.0105036400000000, -0.0053818800000000 ] - [ -0.0022192000000000, 0.0091690100000000, -0.0045069800000000 ] - [ -0.0002285700000000, -0.0003307200000000, -0.0003219000000000 ] - [ 0.0003980000000000, 0.0000000000000000, 0.0002469500000000 ] - [ 0.0136396800000000, 0.0000000000000000, 0.0086806900000000 ] - [ -0.0022192000000000, -0.0091690100000000, -0.0045069800000000 ] - [ -0.0002285700000000, 0.0003307200000000, -0.0003219000000000 ] - [ 0.0013681700000000, -0.0007682400000000, -0.0001076700000000 ] - [ 0.0008140300000000, -0.0003295300000000, -0.0001043200000000 ] - [ 0.0008140300000000, 0.0003295300000000, -0.0001043200000000 ] - [ 0.0013681700000000, 0.0007682400000000, -0.0001076700000000 ] - [ -0.0079101800000000, 0.0000000000000000, 0.0000675400000000 ] - [ -0.0023318000000000, 0.0000000000000000, 0.0001067900000000 ] - [ 0.0001479900000000, 0.0000038500000000, 0.0003437900000000 ] - [ 0.0074588100000000, 0.0000001600000000, 0.0003366900000000 ] - [ 0.0074588100000000, -0.0000001600000000, 0.0003366900000000 ] - [ 0.0001479900000000, -0.0000038500000000, 0.0003437900000000 ] - [ -0.1641632400000000, 0.0000000000000000, -0.0003365900000000 ] - [ -0.0002698500000000, 0.0000000000000000, -0.0004757400000000 ]- atom: 95 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0078354900000000, -0.0154513500000000, -0.0036366300000000 ] - [ 0.0000186000000000, 0.0001171400000000, 0.0000513300000000 ] - [ -0.0001175100000000, 0.0000000000000000, 0.0003121100000000 ] - [ -0.0346351400000000, 0.0000000000000000, 0.0076021900000000 ] - [ -0.0078354900000000, 0.0154513500000000, -0.0036366300000000 ] - [ 0.0000186000000000, -0.0001171400000000, 0.0000513300000000 ] - [ 0.0003279700000000, -0.0018119200000000, -0.0007657200000000 ] - [ 0.0000931800000000, 0.0012903500000000, -0.0008998300000000 ] - [ -0.0028313200000000, 0.0000000000000000, 0.0019061800000000 ] - [ -0.0019990800000000, 0.0000000000000000, 0.0016508300000000 ] - [ 0.0003279700000000, 0.0018119200000000, -0.0007657200000000 ] - [ 0.0000931800000000, -0.0012903500000000, -0.0008998300000000 ] - [ 0.0000622800000000, -0.0000403100000000, -0.0000947300000000 ] - [ -0.0069175300000000, 0.0159999100000000, -0.0006633400000000 ] - [ -0.0344781000000000, 0.0000000000000000, 0.0013896400000000 ] - [ -0.0001702400000000, 0.0000000000000000, 0.0001557400000000 ] - [ 0.0000622800000000, 0.0000403100000000, -0.0000947300000000 ] - [ -0.0069175300000000, -0.0159999100000000, -0.0006633400000000 ] - [ -0.0153336800000000, -0.0076625000000000, -0.0065971800000000 ] - [ -0.0000860900000000, -0.0000155200000000, -0.0000438000000000 ] - [ -0.0000630100000000, 0.0000000000000000, -0.0003054800000000 ] - [ -0.0271434400000000, 0.0000000000000000, 0.0117485700000000 ] - [ -0.0153336800000000, 0.0076625000000000, -0.0065971800000000 ] - [ -0.0000860900000000, 0.0000155200000000, -0.0000438000000000 ] - [ 0.0002602600000000, -0.0001205000000000, -0.0002030200000000 ] - [ -0.0000226200000000, 0.0000842500000000, -0.0000578100000000 ] - [ -0.0000798900000000, 0.0000572700000000, -0.0000018600000000 ] - [ 0.0065919200000000, 0.0037360700000000, 0.0007404200000000 ] - [ 0.0125640100000000, -0.0085077200000000, -0.0013300400000000 ] - [ -0.0010586800000000, -0.0079328100000000, 0.0003425400000000 ] - [ -0.0010586800000000, 0.0079328100000000, 0.0003425400000000 ] - [ -0.0000798900000000, -0.0000572700000000, -0.0000018600000000 ] - [ 0.0002602600000000, 0.0001205000000000, -0.0002030200000000 ] - [ 0.0125640100000000, 0.0085077200000000, -0.0013300400000000 ] - [ 0.0065919200000000, -0.0037360700000000, 0.0007404200000000 ] - [ -0.0000226200000000, -0.0000842500000000, -0.0000578100000000 ] - [ 0.0006279900000000, 0.0012626500000000, -0.0000814300000000 ] - [ 0.0004405000000000, -0.0008517100000000, -0.0003083700000000 ] - [ 0.0027532500000000, 0.0000000000000000, 0.0006279900000000 ] - [ 0.0019738200000000, 0.0000000000000000, 0.0001877700000000 ] - [ 0.0006279900000000, -0.0012626500000000, -0.0000814300000000 ] - [ 0.0004405000000000, 0.0008517100000000, -0.0003083700000000 ] - [ 0.0004542100000000, -0.0004153300000000, -0.0022846200000000 ] - [ -0.0007804600000000, -0.0005380500000000, 0.0006729700000000 ] - [ -0.0002279400000000, 0.0006709500000000, 0.0015411600000000 ] - [ -0.0002347500000000, 0.0010527000000000, 0.0016395000000000 ] - [ 0.0007170200000000, -0.0004633600000000, -0.0019875600000000 ] - [ -0.0011182600000000, -0.0004344100000000, 0.0002750400000000 ] - [ -0.0011182600000000, 0.0004344100000000, 0.0002750400000000 ] - [ -0.0002279400000000, -0.0006709500000000, 0.0015411600000000 ] - [ 0.0004542100000000, 0.0004153300000000, -0.0022846200000000 ] - [ 0.0007170200000000, 0.0004633600000000, -0.0019875600000000 ] - [ -0.0002347500000000, -0.0010527000000000, 0.0016395000000000 ] - [ -0.0007804600000000, 0.0005380500000000, 0.0006729700000000 ] - [ 0.0121322600000000, -0.0077498100000000, 0.0012190700000000 ] - [ -0.0010747200000000, -0.0074418500000000, -0.0011940100000000 ] - [ 0.0057406900000000, 0.0040968500000000, 0.0002823800000000 ] - [ 0.0000269200000000, 0.0000156500000000, 0.0001929100000000 ] - [ 0.0001897300000000, 0.0000286000000000, 0.0000196300000000 ] - [ -0.0001290500000000, -0.0000263500000000, 0.0001271500000000 ] - [ -0.0001290500000000, 0.0000263500000000, 0.0001271500000000 ] - [ 0.0057406900000000, -0.0040968500000000, 0.0002823800000000 ] - [ 0.0121322600000000, 0.0077498100000000, 0.0012190700000000 ] - [ 0.0001897300000000, -0.0000286000000000, 0.0000196300000000 ] - [ 0.0000269200000000, -0.0000156500000000, 0.0001929100000000 ] - [ -0.0010747200000000, 0.0074418500000000, -0.0011940100000000 ] - [ -0.0001755400000000, -0.0001322400000000, 0.0001312200000000 ] - [ -0.0134640200000000, 0.0057892300000000, -0.0070881100000000 ] - [ -0.0250654600000000, 0.0000000000000000, 0.0152214400000000 ] - [ 0.0000334400000000, 0.0000000000000000, -0.0001708600000000 ] - [ -0.0001755400000000, 0.0001322400000000, 0.0001312200000000 ] - [ -0.0134640200000000, -0.0057892300000000, -0.0070881100000000 ] - [ 0.0002968600000000, -0.0003457600000000, 0.0002352600000000 ] - [ 0.0033711600000000, 0.0104269300000000, 0.0055370300000000 ] - [ -0.0147957600000000, 0.0000000000000000, -0.0109185700000000 ] - [ -0.0002269000000000, 0.0000000000000000, -0.0003151700000000 ] - [ 0.0002968600000000, 0.0003457600000000, 0.0002352600000000 ] - [ 0.0033711600000000, -0.0104269300000000, 0.0055370300000000 ] - [ 0.0022636700000000, -0.0091704500000000, 0.0042632200000000 ] - [ 0.0002244200000000, 0.0003389100000000, 0.0000746700000000 ] - [ -0.0003696000000000, 0.0000000000000000, -0.0005023600000000 ] - [ -0.0135819500000000, 0.0000000000000000, -0.0088178800000000 ] - [ 0.0022636700000000, 0.0091704500000000, 0.0042632200000000 ] - [ 0.0002244200000000, -0.0003389100000000, 0.0000746700000000 ] - [ -0.0013633300000000, 0.0007550100000000, -0.0001191300000000 ] - [ -0.0008109400000000, 0.0003339300000000, -0.0001291600000000 ] - [ -0.0008109400000000, -0.0003339300000000, -0.0001291600000000 ] - [ -0.0013633300000000, -0.0007550100000000, -0.0001191300000000 ] - [ 0.0079284700000000, 0.0000000000000000, 0.0000837100000000 ] - [ 0.0023280700000000, 0.0000000000000000, 0.0001195700000000 ] - [ -0.0001194300000000, 0.0000020300000000, 0.0003035400000000 ] - [ -0.0074269700000000, 0.0000593600000000, 0.0003054600000000 ] - [ -0.0074269700000000, -0.0000593600000000, 0.0003054600000000 ] - [ -0.0001194300000000, -0.0000020300000000, 0.0003035400000000 ] - [ 0.1638638100000000, 0.0000000000000000, -0.0003937300000000 ] - [ 0.0003081300000000, 0.0000000000000000, -0.0005179900000000 ]- atom: 95 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0103074700000000, 0.0178530600000000, 0.0037954600000000 ] - [ -0.0002011700000000, 0.0003484400000000, 0.0011676000000000 ] - [ 0.0004023400000000, 0.0000000000000000, 0.0011676000000000 ] - [ -0.0206149400000000, 0.0000000000000000, 0.0037954600000000 ] - [ 0.0103074700000000, -0.0178530600000000, 0.0037954600000000 ] - [ -0.0002011700000000, -0.0003484400000000, 0.0011676000000000 ] - [ 0.0003109000000000, 0.0005385000000000, 0.0007610400000000 ] - [ 0.0008769300000000, -0.0015189000000000, 0.0009280200000000 ] - [ -0.0017538700000000, 0.0000000000000000, 0.0009280200000000 ] - [ -0.0006218100000000, 0.0000000000000000, 0.0007610400000000 ] - [ 0.0003109000000000, -0.0005385000000000, 0.0007610400000000 ] - [ 0.0008769300000000, 0.0015189000000000, 0.0009280200000000 ] - [ 0.0003550200000000, 0.0006149100000000, 0.0010259300000000 ] - [ 0.0114255700000000, -0.0197896700000000, -0.0017852300000000 ] - [ -0.0228511400000000, 0.0000000000000000, -0.0017852300000000 ] - [ -0.0007100400000000, 0.0000000000000000, 0.0010259300000000 ] - [ 0.0003550200000000, -0.0006149100000000, 0.0010259300000000 ] - [ 0.0114255700000000, 0.0197896700000000, -0.0017852300000000 ] - [ 0.0053124200000000, 0.0092013800000000, 0.0212015500000000 ] - [ 0.0004131400000000, -0.0007155900000000, -0.0025179500000000 ] - [ -0.0008262900000000, 0.0000000000000000, -0.0025179500000000 ] - [ -0.0106248400000000, 0.0000000000000000, 0.0212015500000000 ] - [ 0.0053124200000000, -0.0092013800000000, 0.0212015500000000 ] - [ 0.0004131400000000, 0.0007155900000000, -0.0025179500000000 ] - [ 0.0002586600000000, -0.0003627100000000, -0.0024814000000000 ] - [ 0.0001847900000000, 0.0004053600000000, -0.0024814000000000 ] - [ -0.0004434500000000, -0.0000426400000000, -0.0024814000000000 ] - [ -0.0094056500000000, -0.0034058500000000, 0.0031541100000000 ] - [ 0.0076523800000000, -0.0064426100000000, 0.0031541100000000 ] - [ 0.0017532700000000, 0.0098484600000000, 0.0031541100000000 ] - [ 0.0017532700000000, -0.0098484600000000, 0.0031541100000000 ] - [ -0.0004434500000000, 0.0000426400000000, -0.0024814000000000 ] - [ 0.0002586600000000, 0.0003627100000000, -0.0024814000000000 ] - [ 0.0076523800000000, 0.0064426100000000, 0.0031541100000000 ] - [ -0.0094056500000000, 0.0034058500000000, 0.0031541100000000 ] - [ 0.0001847900000000, -0.0004053600000000, -0.0024814000000000 ] - [ 0.0000502800000000, 0.0000871000000000, -0.0019366600000000 ] - [ -0.0004293400000000, 0.0007436400000000, -0.0015344200000000 ] - [ 0.0008586800000000, 0.0000000000000000, -0.0015344200000000 ] - [ -0.0001005700000000, 0.0000000000000000, -0.0019366600000000 ] - [ 0.0000502800000000, -0.0000871000000000, -0.0019366600000000 ] - [ -0.0004293400000000, -0.0007436400000000, -0.0015344200000000 ] - [ 0.0014782500000000, -0.0009380300000000, -0.0024597400000000 ] - [ 0.0000732300000000, 0.0017492100000000, -0.0024597400000000 ] - [ -0.0015514800000000, -0.0008111800000000, -0.0024597400000000 ] - [ -0.0005075500000000, -0.0003501300000000, -0.0024971400000000 ] - [ 0.0005570000000000, -0.0002644800000000, -0.0024971400000000 ] - [ -0.0000494500000000, 0.0006146100000000, -0.0024971400000000 ] - [ -0.0000494500000000, -0.0006146100000000, -0.0024971400000000 ] - [ -0.0015514800000000, 0.0008111800000000, -0.0024597400000000 ] - [ 0.0014782500000000, 0.0009380300000000, -0.0024597400000000 ] - [ 0.0005570000000000, 0.0002644800000000, -0.0024971400000000 ] - [ -0.0005075500000000, 0.0003501300000000, -0.0024971400000000 ] - [ 0.0000732300000000, -0.0017492100000000, -0.0024597400000000 ] - [ 0.0085529500000000, -0.0070161600000000, 0.0060236200000000 ] - [ 0.0017997000000000, 0.0109151600000000, 0.0060236200000000 ] - [ -0.0103526500000000, -0.0038989900000000, 0.0060236200000000 ] - [ -0.0007699300000000, -0.0001791800000000, -0.0021555200000000 ] - [ 0.0005401400000000, -0.0005771900000000, -0.0021555200000000 ] - [ 0.0002297900000000, 0.0007563700000000, -0.0021555200000000 ] - [ 0.0002297900000000, -0.0007563700000000, -0.0021555200000000 ] - [ -0.0103526500000000, 0.0038989900000000, 0.0060236200000000 ] - [ 0.0085529500000000, 0.0070161600000000, 0.0060236200000000 ] - [ 0.0005401400000000, 0.0005771900000000, -0.0021555200000000 ] - [ -0.0007699300000000, 0.0001791800000000, -0.0021555200000000 ] - [ 0.0017997000000000, -0.0109151600000000, 0.0060236200000000 ] - [ -0.0000914700000000, -0.0001584400000000, -0.0026277800000000 ] - [ 0.0080253400000000, -0.0139003000000000, 0.0271609100000000 ] - [ -0.0160506800000000, 0.0000000000000000, 0.0271609100000000 ] - [ 0.0001829500000000, 0.0000000000000000, -0.0026277800000000 ] - [ -0.0000914700000000, 0.0001584400000000, -0.0026277800000000 ] - [ 0.0080253400000000, 0.0139003000000000, 0.0271609100000000 ] - [ -0.0001844200000000, -0.0003194200000000, 0.0044423000000000 ] - [ -0.0057635500000000, 0.0099827600000000, 0.0026866400000000 ] - [ 0.0115271000000000, 0.0000000000000000, 0.0026866400000000 ] - [ 0.0003688400000000, 0.0000000000000000, 0.0044423000000000 ] - [ -0.0001844200000000, 0.0003194200000000, 0.0044423000000000 ] - [ -0.0057635500000000, -0.0099827600000000, 0.0026866400000000 ] - [ -0.0045300700000000, -0.0078463200000000, -0.0001951300000000 ] - [ -0.0000931300000000, 0.0001613000000000, 0.0043122700000000 ] - [ 0.0001862500000000, 0.0000000000000000, 0.0043122700000000 ] - [ 0.0090601500000000, 0.0000000000000000, -0.0001951300000000 ] - [ -0.0045300700000000, 0.0078463200000000, -0.0001951300000000 ] - [ -0.0000931300000000, -0.0001613000000000, 0.0043122700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018187700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021679300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0021679300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018187700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0189027500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063619400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065797000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0211609400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0211609400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0065797000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1782669100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0060340800000000 ]- atom: 95 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0102685900000000, -0.0177857300000000, -0.0035110200000000 ] - [ 0.0001568200000000, -0.0002716200000000, -0.0008840300000000 ] - [ -0.0003136300000000, 0.0000000000000000, -0.0008840300000000 ] - [ 0.0205371900000000, 0.0000000000000000, -0.0035110200000000 ] - [ -0.0102685900000000, 0.0177857300000000, -0.0035110200000000 ] - [ 0.0001568200000000, 0.0002716200000000, -0.0008840300000000 ] - [ -0.0005765600000000, -0.0009986400000000, -0.0006780400000000 ] - [ -0.0006046500000000, 0.0010472800000000, -0.0008516400000000 ] - [ 0.0012093000000000, 0.0000000000000000, -0.0008516400000000 ] - [ 0.0011531200000000, 0.0000000000000000, -0.0006780400000000 ] - [ -0.0005765600000000, 0.0009986400000000, -0.0006780400000000 ] - [ -0.0006046500000000, -0.0010472800000000, -0.0008516400000000 ] - [ -0.0003104500000000, -0.0005377100000000, -0.0010463300000000 ] - [ -0.0114492000000000, 0.0198306000000000, 0.0017818100000000 ] - [ 0.0228984000000000, 0.0000000000000000, 0.0017818100000000 ] - [ 0.0006208900000000, 0.0000000000000000, -0.0010463300000000 ] - [ -0.0003104500000000, 0.0005377100000000, -0.0010463300000000 ] - [ -0.0114492000000000, -0.0198306000000000, 0.0017818100000000 ] - [ -0.0057694900000000, -0.0099930500000000, -0.0219816400000000 ] - [ -0.0004060700000000, 0.0007033300000000, 0.0022588100000000 ] - [ 0.0008121400000000, 0.0000000000000000, 0.0022588100000000 ] - [ 0.0115389900000000, 0.0000000000000000, -0.0219816400000000 ] - [ -0.0057694900000000, 0.0099930500000000, -0.0219816400000000 ] - [ -0.0004060700000000, -0.0007033300000000, 0.0022588100000000 ] - [ -0.0000767100000000, 0.0002549900000000, 0.0022456300000000 ] - [ -0.0001824700000000, -0.0001939300000000, 0.0022456300000000 ] - [ 0.0002591800000000, -0.0000610600000000, 0.0022456300000000 ] - [ 0.0095622300000000, 0.0034999400000000, -0.0033834800000000 ] - [ -0.0078121500000000, 0.0065311600000000, -0.0033834800000000 ] - [ -0.0017500700000000, -0.0100311000000000, -0.0033834800000000 ] - [ -0.0017500700000000, 0.0100311000000000, -0.0033834800000000 ] - [ 0.0002591800000000, 0.0000610600000000, 0.0022456300000000 ] - [ -0.0000767100000000, -0.0002549900000000, 0.0022456300000000 ] - [ -0.0078121500000000, -0.0065311600000000, -0.0033834800000000 ] - [ 0.0095622300000000, -0.0034999400000000, -0.0033834800000000 ] - [ -0.0001824700000000, 0.0001939300000000, 0.0022456300000000 ] - [ 0.0002423300000000, 0.0004197300000000, 0.0019634200000000 ] - [ 0.0001396000000000, -0.0002417900000000, 0.0015642000000000 ] - [ -0.0002792000000000, 0.0000000000000000, 0.0015642000000000 ] - [ -0.0004846600000000, 0.0000000000000000, 0.0019634200000000 ] - [ 0.0002423300000000, -0.0004197300000000, 0.0019634200000000 ] - [ 0.0001396000000000, 0.0002417900000000, 0.0015642000000000 ] - [ -0.0015114800000000, 0.0009595600000000, 0.0024212300000000 ] - [ -0.0000752600000000, -0.0017887600000000, 0.0024212300000000 ] - [ 0.0015867400000000, 0.0008292000000000, 0.0024212300000000 ] - [ 0.0004787700000000, 0.0002916200000000, 0.0024589000000000 ] - [ -0.0004919300000000, 0.0002688200000000, 0.0024589000000000 ] - [ 0.0000131600000000, -0.0005604300000000, 0.0024589000000000 ] - [ 0.0000131600000000, 0.0005604300000000, 0.0024589000000000 ] - [ 0.0015867400000000, -0.0008292000000000, 0.0024212300000000 ] - [ -0.0015114800000000, -0.0009595600000000, 0.0024212300000000 ] - [ -0.0004919300000000, -0.0002688200000000, 0.0024589000000000 ] - [ 0.0004787700000000, -0.0002916200000000, 0.0024589000000000 ] - [ -0.0000752600000000, 0.0017887600000000, 0.0024212300000000 ] - [ -0.0086685900000000, 0.0069046500000000, -0.0058150500000000 ] - [ -0.0016453100000000, -0.0109595400000000, -0.0058150500000000 ] - [ 0.0103138900000000, 0.0040548900000000, -0.0058150500000000 ] - [ 0.0008008200000000, 0.0000094500000000, 0.0023462300000000 ] - [ -0.0004086000000000, 0.0006888000000000, 0.0023462300000000 ] - [ -0.0003922200000000, -0.0006982500000000, 0.0023462300000000 ] - [ -0.0003922200000000, 0.0006982500000000, 0.0023462300000000 ] - [ 0.0103138900000000, -0.0040548900000000, -0.0058150500000000 ] - [ -0.0086685900000000, -0.0069046500000000, -0.0058150500000000 ] - [ -0.0004086000000000, -0.0006888000000000, 0.0023462300000000 ] - [ 0.0008008200000000, -0.0000094500000000, 0.0023462300000000 ] - [ -0.0016453100000000, 0.0109595400000000, -0.0058150500000000 ] - [ -0.0000259600000000, -0.0000449600000000, 0.0027095000000000 ] - [ -0.0073441400000000, 0.0127204300000000, -0.0263626600000000 ] - [ 0.0146882800000000, 0.0000000000000000, -0.0263626600000000 ] - [ 0.0000519100000000, 0.0000000000000000, 0.0027095000000000 ] - [ -0.0000259600000000, 0.0000449600000000, 0.0027095000000000 ] - [ -0.0073441400000000, -0.0127204300000000, -0.0263626600000000 ] - [ 0.0001494100000000, 0.0002587900000000, -0.0042720100000000 ] - [ 0.0058258500000000, -0.0100906700000000, -0.0024844000000000 ] - [ -0.0116517100000000, 0.0000000000000000, -0.0024844000000000 ] - [ -0.0002988300000000, 0.0000000000000000, -0.0042720100000000 ] - [ 0.0001494100000000, -0.0002587900000000, -0.0042720100000000 ] - [ 0.0058258500000000, 0.0100906700000000, -0.0024844000000000 ] - [ 0.0045209300000000, 0.0078304800000000, -0.0000896900000000 ] - [ 0.0000914600000000, -0.0001584100000000, -0.0045739400000000 ] - [ -0.0001829100000000, 0.0000000000000000, -0.0045739400000000 ] - [ -0.0090418600000000, 0.0000000000000000, -0.0000896900000000 ] - [ 0.0045209300000000, -0.0078304800000000, -0.0000896900000000 ] - [ 0.0000914600000000, 0.0001584100000000, -0.0045739400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020627200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024256600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0024256600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020627200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0184354800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0061400100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058864100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0218093600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0218093600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0058864100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1764994700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0070609400000000 ]