# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3281a58c-2899-40b3-ae69-bfa4cf66bc45/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 Sm5AgS8 / I-4 (82) / materials id 37923](https://mdr.nims.go.jp/datasets/a379ac6a-8f98-4190-b3b0-d02634892264) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.152994160000000, 4.152994160000000, 4.202817425000000 ] # a - [ 4.152994160000000, -4.152994160000000, 4.202817425000000 ] # b - [ 4.152994160000000, 4.152994160000000, -4.202817425000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 107.868200 - symbol: S # 2 coordinates: [ 0.383810500000000, 0.275491320000000, 0.249058420000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.357796890000000, 0.755191460000000, 0.240797530000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.865247920000000, 0.616189500000000, 0.891680820000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.514393930000000, 0.116999360000000, 0.759202470000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.244808540000000, 0.485606070000000, 0.602605430000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.883000640000000, 0.642203110000000, 0.397394570000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.724508680000000, 0.973567100000000, 0.108319180000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.026432900000000, 0.134752080000000, 0.750941580000000 ] mass: 32.065000 - symbol: Sm # 10 coordinates: [ 0.633032490000000, 0.751709580000000, 0.620551130000000 ] mass: 150.360000 - symbol: Sm # 11 coordinates: [ 0.987518640000000, 0.366967510000000, 0.118677090000000 ] mass: 150.360000 - symbol: Sm # 12 coordinates: [ 0.131158450000000, 0.012481360000000, 0.379448870000000 ] mass: 150.360000 - symbol: Sm # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 - symbol: Sm # 14 coordinates: [ 0.248290420000000, 0.868841550000000, 0.881322910000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.120395064557471, 0.118967813597090 ] # a* - [ 0.120395064557471, 0.000000000000000, 0.118967813597090 ] # b* - [ 0.120395064557471, 0.120395064557471, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.305988320000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.305988320000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.405634850000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.570369620000000, 0.678688800000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.319096050000000, 0.921701480000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.321311200000000, 0.570369620000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.180903950000000, 0.578298520000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.921701480000000, 0.680903950000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.578298520000000, 0.819096050000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.178688800000000, 0.929630380000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.429630380000000, 0.321311200000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.070369620000000, 0.178688800000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 12 coordinates: [ 0.819096050000000, 0.421701480000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 13 coordinates: [ 0.821311200000000, 0.070369620000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 14 coordinates: [ 0.680903950000000, 0.078298520000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 15 coordinates: [ 0.421701480000000, 0.180903950000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 16 coordinates: [ 0.078298520000000, 0.319096050000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 17 coordinates: [ 0.678688800000000, 0.429630380000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 18 coordinates: [ 0.929630380000000, 0.821311200000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 10 - symbol: Sm # 19 coordinates: [ 0.369614110000000, 0.250937020000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.749062980000000, 0.369614110000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sm # 21 coordinates: [ 0.630385890000000, 0.749062980000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 23 coordinates: [ 0.250937020000000, 0.630385890000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 23 - symbol: Sm # 24 coordinates: [ 0.869614110000000, 0.750937020000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 25 coordinates: [ 0.249062980000000, 0.869614110000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 20 - symbol: Sm # 26 coordinates: [ 0.130385890000000, 0.249062980000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 21 - symbol: Sm # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 22 - symbol: Sm # 28 coordinates: [ 0.750937020000000, 0.130385890000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 23supercell: lattice: - [ 16.611976640000002, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.611976640000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.405634850000000 ] # c points: - symbol: Ag # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 6 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 7 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 8 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 107.868200 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.285184810000000, 0.339344400000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.785184810000000, 0.339344400000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.285184810000000, 0.839344400000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.785184810000000, 0.839344400000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.159548025000000, 0.460850740000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.659548025000000, 0.460850740000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.159548025000000, 0.960850740000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.659548025000000, 0.960850740000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.160655600000000, 0.285184810000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.660655600000000, 0.285184810000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.160655600000000, 0.785184810000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.660655600000000, 0.785184810000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.090451975000000, 0.289149260000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.590451975000000, 0.289149260000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.090451975000000, 0.789149260000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.590451975000000, 0.789149260000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.460850740000000, 0.340451975000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.960850740000000, 0.340451975000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.460850740000000, 0.840451975000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.960850740000000, 0.840451975000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.289149260000000, 0.409548025000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.789149260000000, 0.409548025000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.289149260000000, 0.909548025000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.789149260000000, 0.909548025000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.089344400000000, 0.464815190000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.589344400000000, 0.464815190000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.089344400000000, 0.964815190000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.589344400000000, 0.964815190000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.214815190000000, 0.160655600000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.714815190000000, 0.160655600000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.214815190000000, 0.660655600000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.714815190000000, 0.660655600000000, 0.705121700000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.035184810000000, 0.089344400000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 42 coordinates: [ 0.535184810000000, 0.089344400000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 43 coordinates: [ 0.035184810000000, 0.589344400000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 44 coordinates: [ 0.535184810000000, 0.589344400000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 45 coordinates: [ 0.409548025000000, 0.210850740000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 46 coordinates: [ 0.909548025000000, 0.210850740000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 47 coordinates: [ 0.409548025000000, 0.710850740000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 48 coordinates: [ 0.909548025000000, 0.710850740000000, 0.936095410000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 49 coordinates: [ 0.410655600000000, 0.035184810000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 50 coordinates: [ 0.910655600000000, 0.035184810000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 51 coordinates: [ 0.410655600000000, 0.535184810000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 52 coordinates: [ 0.910655600000000, 0.535184810000000, 0.794878300000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 53 coordinates: [ 0.340451975000000, 0.039149260000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 54 coordinates: [ 0.840451975000000, 0.039149260000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 55 coordinates: [ 0.340451975000000, 0.539149260000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 56 coordinates: [ 0.840451975000000, 0.539149260000000, 0.436095410000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 57 coordinates: [ 0.210850740000000, 0.090451975000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 58 coordinates: [ 0.710850740000000, 0.090451975000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 59 coordinates: [ 0.210850740000000, 0.590451975000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 60 coordinates: [ 0.710850740000000, 0.590451975000000, 0.063904590000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 61 coordinates: [ 0.039149260000000, 0.159548025000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 62 coordinates: [ 0.539149260000000, 0.159548025000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 63 coordinates: [ 0.039149260000000, 0.659548025000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 64 coordinates: [ 0.539149260000000, 0.659548025000000, 0.563904590000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 65 coordinates: [ 0.339344400000000, 0.214815190000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 66 coordinates: [ 0.839344400000000, 0.214815190000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 67 coordinates: [ 0.339344400000000, 0.714815190000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 68 coordinates: [ 0.839344400000000, 0.714815190000000, 0.294878300000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 69 coordinates: [ 0.464815190000000, 0.410655600000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 70 coordinates: [ 0.964815190000000, 0.410655600000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 71 coordinates: [ 0.464815190000000, 0.910655600000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 72 coordinates: [ 0.964815190000000, 0.910655600000000, 0.205121700000000 ] mass: 32.065000 reduced_to: 37 - symbol: Sm # 73 coordinates: [ 0.184807055000000, 0.125468510000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 74 coordinates: [ 0.684807055000000, 0.125468510000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 75 coordinates: [ 0.184807055000000, 0.625468510000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 76 coordinates: [ 0.684807055000000, 0.625468510000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 77 coordinates: [ 0.374531490000000, 0.184807055000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 78 coordinates: [ 0.874531490000000, 0.184807055000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 79 coordinates: [ 0.374531490000000, 0.684807055000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 80 coordinates: [ 0.874531490000000, 0.684807055000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 81 coordinates: [ 0.315192945000000, 0.374531490000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 82 coordinates: [ 0.815192945000000, 0.374531490000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 83 coordinates: [ 0.315192945000000, 0.874531490000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 84 coordinates: [ 0.815192945000000, 0.874531490000000, 0.382095470000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 85 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 86 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 87 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 88 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 89 coordinates: [ 0.125468510000000, 0.315192945000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 90 coordinates: [ 0.625468510000000, 0.315192945000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 91 coordinates: [ 0.125468510000000, 0.815192945000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 92 coordinates: [ 0.625468510000000, 0.815192945000000, 0.617904530000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 93 coordinates: [ 0.434807055000000, 0.375468510000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 94 coordinates: [ 0.934807055000000, 0.375468510000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 95 coordinates: [ 0.434807055000000, 0.875468510000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 96 coordinates: [ 0.934807055000000, 0.875468510000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 97 coordinates: [ 0.124531490000000, 0.434807055000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 98 coordinates: [ 0.624531490000000, 0.434807055000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 99 coordinates: [ 0.124531490000000, 0.934807055000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 100 coordinates: [ 0.624531490000000, 0.934807055000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 101 coordinates: [ 0.065192945000000, 0.124531490000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 102 coordinates: [ 0.565192945000000, 0.124531490000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 103 coordinates: [ 0.065192945000000, 0.624531490000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 104 coordinates: [ 0.565192945000000, 0.624531490000000, 0.882095470000000 ] mass: 150.360000 reduced_to: 81 - symbol: Sm # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 150.360000 reduced_to: 85 - symbol: Sm # 109 coordinates: [ 0.375468510000000, 0.065192945000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 110 coordinates: [ 0.875468510000000, 0.065192945000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 111 coordinates: [ 0.375468510000000, 0.565192945000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 89 - symbol: Sm # 112 coordinates: [ 0.875468510000000, 0.565192945000000, 0.117904530000000 ] mass: 150.360000 reduced_to: 89born_effective_charge:- # 1 (Ag) - [ 1.533916730000000, 0.133074790000000, 0.000000000000000 ] - [ -0.133074790000000, 1.533916730000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.311048050000000 ]- # 2 (S) - [ -3.081411830000000, -0.082768650000000, -0.203666070000000 ] - [ 0.101061270000000, -2.086814420000000, 0.316357810000000 ] - [ -0.230675090000000, 0.228794540000000, -2.955324870000000 ]- # 3 (S) - [ -2.870150280000000, 0.236196600000000, 0.139470260000000 ] - [ 0.260702880000000, -2.991010170000000, 0.174749670000000 ] - [ 0.103470070000000, 0.397739840000000, -2.472871750000000 ]- # 4 (S) - [ -2.086814420000000, -0.101061270000000, 0.316357810000000 ] - [ 0.082768650000000, -3.081411830000000, 0.203666070000000 ] - [ 0.228794540000000, 0.230675090000000, -2.955324870000000 ]- # 5 (S) - [ -2.870150280000000, 0.236196600000000, -0.139470260000000 ] - [ 0.260702880000000, -2.991010170000000, -0.174749670000000 ] - [ -0.103470070000000, -0.397739840000000, -2.472871750000000 ]- # 6 (S) - [ -2.991010170000000, -0.260702880000000, -0.174749670000000 ] - [ -0.236196600000000, -2.870150280000000, 0.139470260000000 ] - [ -0.397739840000000, 0.103470070000000, -2.472871750000000 ]- # 7 (S) - [ -2.991010170000000, -0.260702880000000, 0.174749670000000 ] - [ -0.236196600000000, -2.870150280000000, -0.139470260000000 ] - [ 0.397739840000000, -0.103470070000000, -2.472871750000000 ]- # 8 (S) - [ -2.086814420000000, -0.101061270000000, -0.316357810000000 ] - [ 0.082768650000000, -3.081411830000000, -0.203666070000000 ] - [ -0.228794540000000, -0.230675090000000, -2.955324870000000 ]- # 9 (S) - [ -3.081411830000000, -0.082768650000000, 0.203666070000000 ] - [ 0.101061270000000, -2.086814420000000, -0.316357810000000 ] - [ 0.230675090000000, -0.228794540000000, -2.955324870000000 ]- # 10 (Sm) - [ 4.098771960000000, 0.125866450000000, -0.036719950000000 ] - [ 0.044678890000000, 4.174133630000000, 0.060904980000000 ] - [ 0.009513380000000, -0.003955250000000, 4.047938170000000 ]- # 11 (Sm) - [ 4.174133630000000, -0.044678890000000, 0.060904980000000 ] - [ -0.125866450000000, 4.098771960000000, 0.036719950000000 ] - [ -0.003955250000000, -0.009513380000000, 4.047938170000000 ]- # 12 (Sm) - [ 4.098771960000000, 0.125866450000000, 0.036719950000000 ] - [ 0.044678890000000, 4.174133630000000, -0.060904980000000 ] - [ -0.009513380000000, 0.003955250000000, 4.047938170000000 ]- # 13 (Sm) - [ 3.979045470000000, 0.121222480000000, -0.000000000000000 ] - [ -0.121222480000000, 3.979045470000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 4.209985750000000 ]- # 14 (Sm) - [ 4.174133630000000, -0.044678890000000, -0.060904980000000 ] - [ -0.125866450000000, 4.098771960000000, -0.036719950000000 ] - [ 0.003955250000000, 0.009513380000000, 4.047938170000000 ]dielectric_constant: - [ 9.887756769999999, -0.000002210000000, 0.000000000000000 ] - [ 0.000002210000000, 9.887756769999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.409243260000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0121921100000000, -0.0000011700000000, -0.0000466500000000 ] - [ 0.0004575200000000, 0.0000993600000000, -0.0000010100000000 ] - [ -0.0000496700000000, -0.0000986100000000, -0.0000001500000000 ] - [ 0.0000744300000000, 0.0000000600000000, -0.0000000500000000 ] - [ 0.0000520400000000, -0.0001216500000000, 0.0000135300000000 ] - [ 0.0000028600000000, 0.0001220700000000, 0.0000152000000000 ] - [ 0.0000029100000000, 0.0001220100000000, -0.0000151100000000 ] - [ 0.0000518200000000, -0.0001216800000000, -0.0000141000000000 ] - [ 0.0005367500000000, 0.0004604700000000, 0.0000187900000000 ] - [ -0.0002110100000000, 0.0000476100000000, -0.0000329300000000 ] - [ -0.0004386000000000, -0.0013023000000000, 0.0002444600000000 ] - [ -0.0005834200000000, 0.0000317900000000, -0.0001143500000000 ] - [ 0.0001168900000000, 0.0000948000000000, 0.0000276900000000 ] - [ -0.0001233200000000, 0.0000093000000000, 0.0000054700000000 ] - [ 0.0006303100000000, 0.0004314900000000, 0.0005064300000000 ] - [ -0.0005378400000000, 0.0000801000000000, 0.0000582000000000 ] - [ 0.0001995900000000, 0.0002442200000000, -0.0000534600000000 ] - [ -0.0002325600000000, -0.0001059400000000, 0.0000835500000000 ] - [ 0.0004475700000000, -0.0002606700000000, -0.0001284700000000 ] - [ -0.0002545200000000, 0.0000488500000000, 0.0000601500000000 ] - [ 0.0001955900000000, 0.0002862600000000, 0.0000360900000000 ] - [ -0.0001849100000000, -0.0002787900000000, -0.0000625900000000 ] - [ 0.0003239700000000, -0.0007797600000000, 0.0000844900000000 ] - [ -0.0003499600000000, 0.0002361400000000, -0.0000197300000000 ] - [ 0.0000029200000000, -0.0001582700000000, 0.0000188100000000 ] - [ -0.0001437400000000, 0.0001939100000000, -0.0000148000000000 ] - [ -0.0002074000000000, 0.0006475400000000, 0.0001454900000000 ] - [ -0.0004183600000000, -0.0006204600000000, -0.0003029100000000 ] - [ 0.0002174300000000, 0.0000318200000000, -0.0000446400000000 ] - [ -0.0001591700000000, -0.0000433100000000, 0.0000203600000000 ] - [ 0.0006821900000000, -0.0003017500000000, 0.0004372200000000 ] - [ -0.0005712900000000, 0.0000124100000000, 0.0000754600000000 ] - [ 0.0001743500000000, 0.0000715600000000, 0.0000021900000000 ] - [ -0.0000529800000000, -0.0000683600000000, -0.0000039400000000 ] - [ 0.0053827800000000, -0.0001089500000000, -0.0002832400000000 ] - [ -0.0010695800000000, 0.0006148900000000, -0.0000302100000000 ] - [ -0.0004334800000000, -0.0012987700000000, -0.0002736500000000 ] - [ -0.0005930200000000, 0.0000094300000000, 0.0000929800000000 ] - [ 0.0005253500000000, 0.0004386700000000, -0.0000405400000000 ] - [ -0.0002210700000000, 0.0000275300000000, 0.0000111200000000 ] - [ -0.0000722700000000, 0.0002516900000000, -0.0000220400000000 ] - [ -0.0003014000000000, -0.0000827800000000, -0.0001800400000000 ] - [ 0.0000190000000000, 0.0000055600000000, 0.0000108200000000 ] - [ -0.0000327600000000, 0.0000221400000000, -0.0000189300000000 ] - [ 0.0003004800000000, -0.0007775300000000, -0.0000829000000000 ] - [ -0.0003792400000000, 0.0002432700000000, 0.0000214000000000 ] - [ 0.0001731300000000, 0.0002884800000000, -0.0000328400000000 ] - [ -0.0002118600000000, -0.0002717000000000, 0.0000643600000000 ] - [ 0.0058285800000000, 0.0000125700000000, 0.0003780000000000 ] - [ -0.0010897100000000, 0.0006227400000000, 0.0000503300000000 ] - [ 0.0001532300000000, 0.0000798400000000, 0.0000190000000000 ] - [ -0.0000738600000000, -0.0000587200000000, 0.0000255100000000 ] - [ 0.0006550400000000, 0.0004365200000000, -0.0005339500000000 ] - [ -0.0005095000000000, 0.0000737100000000, -0.0000561600000000 ] - [ 0.0001436100000000, 0.0000888200000000, -0.0000257600000000 ] - [ -0.0000972100000000, 0.0000035400000000, -0.0000042200000000 ] - [ 0.0006939000000000, -0.0002702900000000, -0.0004230400000000 ] - [ -0.0005664600000000, 0.0000385900000000, -0.0000775300000000 ] - [ 0.0002235400000000, 0.0000571200000000, 0.0000433500000000 ] - [ -0.0001531800000000, -0.0000170100000000, -0.0000218100000000 ] - [ -0.0002125200000000, 0.0006154900000000, -0.0001465000000000 ] - [ -0.0004221200000000, -0.0006453200000000, 0.0003009900000000 ] - [ -0.0000041400000000, -0.0001858800000000, -0.0000208300000000 ] - [ -0.0001501400000000, 0.0001688100000000, 0.0000126600000000 ] - [ 0.0004688100000000, -0.0002727500000000, 0.0001511100000000 ] - [ -0.0002341900000000, 0.0000384700000000, -0.0000387000000000 ] - [ 0.0002200800000000, 0.0002344900000000, 0.0000753200000000 ] - [ -0.0002123100000000, -0.0001152000000000, -0.0000624400000000 ] - [ 0.0000096100000000, -0.0000150900000000, -0.0000322200000000 ] - [ -0.0000427300000000, 0.0000022000000000, -0.0000019000000000 ] - [ -0.0000790800000000, 0.0002322000000000, 0.0000014700000000 ] - [ -0.0003119700000000, -0.0001035100000000, 0.0001575700000000 ] - [ -0.0009864500000000, -0.0004602500000000, 0.0003673900000000 ] - [ 0.0006924100000000, 0.0000147700000000, -0.0000519800000000 ] - [ -0.0002241300000000, 0.0000373300000000, -0.0001412700000000 ] - [ 0.0002723100000000, -0.0000772300000000, -0.0000525900000000 ] - [ -0.0012154300000000, 0.0021225500000000, -0.0005986700000000 ] - [ 0.0006008100000000, -0.0003058300000000, 0.0001316000000000 ] - [ 0.0000120500000000, -0.0005772300000000, -0.0001119500000000 ] - [ 0.0002991700000000, 0.0002523100000000, -0.0000123000000000 ] - [ -0.0002815000000000, 0.0000893300000000, 0.0001307600000000 ] - [ 0.0002152100000000, -0.0000250300000000, 0.0000427800000000 ] - [ -0.0010441700000000, -0.0004210500000000, -0.0003886700000000 ] - [ 0.0006355300000000, 0.0000666100000000, 0.0000415500000000 ] - [ -0.0008339600000000, -0.0002982100000000, -0.0003970500000000 ] - [ 0.0004271200000000, 0.0000009300000000, 0.0000069600000000 ] - [ -0.0008330300000000, -0.0002906100000000, 0.0003926900000000 ] - [ 0.0004266300000000, 0.0000001800000000, -0.0000068200000000 ] - [ -0.0000355700000000, -0.0006436600000000, 0.0001268200000000 ] - [ 0.0002463600000000, 0.0001953800000000, 0.0000228100000000 ] - [ -0.0012644700000000, 0.0020538300000000, 0.0006096000000000 ] - [ 0.0005507400000000, -0.0003645700000000, -0.0001192300000000 ] - [ -0.0001600900000000, 0.0003002600000000, -0.0001096400000000 ] - [ 0.0001290000000000, -0.0001842400000000, -0.0000283800000000 ] - [ 0.0004867700000000, -0.0020686100000000, 0.0007039800000000 ] - [ 0.0022812100000000, 0.0015137500000000, -0.0006538300000000 ] - [ -0.0001047600000000, -0.0001459200000000, -0.0000356400000000 ] - [ 0.0001641100000000, 0.0001235900000000, 0.0000439300000000 ] - [ -0.0010655200000000, 0.0006629100000000, -0.0013534400000000 ] - [ 0.0005762400000000, -0.0000691600000000, 0.0003098000000000 ] - [ 0.0004270600000000, -0.0020067100000000, -0.0007108400000000 ] - [ 0.0022281300000000, 0.0015739400000000, 0.0006461900000000 ] - [ -0.0002172200000000, 0.0003519600000000, 0.0000976900000000 ] - [ 0.0000719200000000, -0.0001315300000000, 0.0000184700000000 ] - [ 0.0016748800000000, -0.0004681500000000, 0.0016141300000000 ] - [ 0.0016909400000000, -0.0004753500000000, -0.0016203200000000 ] - [ 0.0000098100000000, -0.0000416800000000, 0.0000444300000000 ] - [ 0.0000094200000000, -0.0000427900000000, -0.0000449000000000 ] - [ -0.0011233000000000, 0.0006081300000000, 0.0013664800000000 ] - [ 0.0005250100000000, -0.0001258400000000, -0.0002987900000000 ] - [ -0.0001570100000000, -0.0002022000000000, 0.0000458500000000 ] - [ 0.0001121800000000, 0.0000658000000000, -0.0000328200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0035295000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000119200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000121100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000035400000000 ] - [ -0.0000142300000000, 0.0000157400000000, 0.0000299900000000 ] - [ -0.0000147400000000, -0.0000135500000000, 0.0000297500000000 ] - [ 0.0000147400000000, 0.0000135500000000, 0.0000297500000000 ] - [ 0.0000142300000000, -0.0000157400000000, 0.0000299900000000 ] - [ 0.0002108700000000, 0.0003156500000000, 0.0000755800000000 ] - [ -0.0000079200000000, -0.0000055900000000, -0.0000024300000000 ] - [ 0.0007872300000000, -0.0001899100000000, -0.0001678400000000 ] - [ 0.0000035700000000, 0.0000820700000000, 0.0000418200000000 ] - [ -0.0000665800000000, 0.0000155900000000, -0.0000673800000000 ] - [ 0.0000019800000000, -0.0000091400000000, -0.0000020600000000 ] - [ 0.0000094700000000, 0.0004283900000000, -0.0000096600000000 ] - [ 0.0000684200000000, -0.0000475000000000, -0.0000717700000000 ] - [ 0.0000039800000000, -0.0000145700000000, -0.0002140600000000 ] - [ -0.0000215400000000, -0.0000204200000000, 0.0000132400000000 ] - [ 0.0001741000000000, -0.0000500700000000, -0.0003372400000000 ] - [ 0.0000021100000000, 0.0000248500000000, -0.0000135600000000 ] - [ -0.0000396900000000, 0.0000217900000000, 0.0001970100000000 ] - [ -0.0000031500000000, -0.0000701700000000, -0.0000081500000000 ] - [ 0.0000606000000000, 0.0002049000000000, 0.0000801900000000 ] - [ -0.0000162700000000, 0.0000441300000000, -0.0000166200000000 ] - [ 0.0000491700000000, 0.0000463100000000, -0.0000167600000000 ] - [ -0.0000654900000000, 0.0000330000000000, -0.0000083000000000 ] - [ 0.0002105800000000, -0.0000296600000000, 0.0000786700000000 ] - [ 0.0000247900000000, 0.0000694400000000, 0.0001948100000000 ] - [ -0.0000533700000000, -0.0001008600000000, -0.0000721000000000 ] - [ -0.0000144600000000, -0.0000318200000000, -0.0000020500000000 ] - [ 0.0004298300000000, -0.0000587900000000, 0.0000239700000000 ] - [ 0.0000106600000000, 0.0000374900000000, -0.0000660200000000 ] - [ -0.0000643500000000, -0.0000064700000000, 0.0000629300000000 ] - [ 0.0000237800000000, -0.0000176800000000, 0.0000175600000000 ] - [ 0.0001840900000000, 0.0007597100000000, -0.0001361900000000 ] - [ -0.0002940300000000, 0.0001972000000000, 0.0000949900000000 ] - [ -0.0007872300000000, 0.0001899100000000, -0.0001678400000000 ] - [ -0.0000035700000000, -0.0000820700000000, 0.0000418200000000 ] - [ -0.0002108700000000, -0.0003156500000000, 0.0000755800000000 ] - [ 0.0000079200000000, 0.0000055900000000, -0.0000024300000000 ] - [ 0.0000643800000000, 0.0001912400000000, -0.0003564200000000 ] - [ 0.0000198300000000, 0.0000216000000000, -0.0002314600000000 ] - [ -0.0000141900000000, 0.0000206600000000, -0.0000332200000000 ] - [ 0.0000304300000000, -0.0000036000000000, -0.0000062800000000 ] - [ -0.0000606000000000, -0.0002049000000000, 0.0000801900000000 ] - [ 0.0000162700000000, -0.0000441300000000, -0.0000166200000000 ] - [ 0.0000396900000000, -0.0000217900000000, 0.0001970100000000 ] - [ 0.0000031500000000, 0.0000701700000000, -0.0000081500000000 ] - [ -0.0001840900000000, -0.0007597100000000, -0.0001361900000000 ] - [ 0.0002940300000000, -0.0001972000000000, 0.0000949900000000 ] - [ 0.0000643500000000, 0.0000064700000000, 0.0000629300000000 ] - [ -0.0000237800000000, 0.0000176800000000, 0.0000175600000000 ] - [ -0.0000094700000000, -0.0004283900000000, -0.0000096600000000 ] - [ -0.0000684200000000, 0.0000475000000000, -0.0000717700000000 ] - [ 0.0000665800000000, -0.0000155900000000, -0.0000673800000000 ] - [ -0.0000019800000000, 0.0000091400000000, -0.0000020600000000 ] - [ -0.0004298300000000, 0.0000587900000000, 0.0000239700000000 ] - [ -0.0000106600000000, -0.0000374900000000, -0.0000660200000000 ] - [ 0.0000533700000000, 0.0001008600000000, -0.0000721000000000 ] - [ 0.0000144600000000, 0.0000318200000000, -0.0000020500000000 ] - [ -0.0002105800000000, 0.0000296600000000, 0.0000786700000000 ] - [ -0.0000247900000000, -0.0000694400000000, 0.0001948100000000 ] - [ -0.0000491700000000, -0.0000463100000000, -0.0000167600000000 ] - [ 0.0000654900000000, -0.0000330000000000, -0.0000083000000000 ] - [ -0.0001741000000000, 0.0000500700000000, -0.0003372400000000 ] - [ -0.0000021100000000, -0.0000248500000000, -0.0000135600000000 ] - [ -0.0000039800000000, 0.0000145700000000, -0.0002140600000000 ] - [ 0.0000215400000000, 0.0000204200000000, 0.0000132400000000 ] - [ 0.0000141900000000, -0.0000206600000000, -0.0000332200000000 ] - [ -0.0000304300000000, 0.0000036000000000, -0.0000062800000000 ] - [ -0.0000643800000000, -0.0001912400000000, -0.0003564200000000 ] - [ -0.0000198300000000, -0.0000216000000000, -0.0002314600000000 ] - [ 0.0008422800000000, -0.0014149500000000, 0.0023358100000000 ] - [ 0.0000511800000000, -0.0000346200000000, 0.0000033900000000 ] - [ 0.0000548500000000, -0.0000136300000000, 0.0000924700000000 ] - [ -0.0000009200000000, -0.0000418100000000, 0.0000075000000000 ] - [ -0.0006953200000000, -0.0004619600000000, -0.0006580900000000 ] - [ 0.0001334900000000, 0.0001432200000000, -0.0000695800000000 ] - [ -0.0002733700000000, 0.0004239100000000, 0.0002594300000000 ] - [ 0.0000489300000000, -0.0000124700000000, 0.0000061100000000 ] - [ -0.0000548500000000, 0.0000136300000000, 0.0000924700000000 ] - [ 0.0000009200000000, 0.0000418100000000, 0.0000075000000000 ] - [ -0.0008422800000000, 0.0014149500000000, 0.0023358100000000 ] - [ -0.0000511800000000, 0.0000346200000000, 0.0000033900000000 ] - [ 0.0001363800000000, 0.0014374200000000, -0.0006405900000000 ] - [ 0.0000207500000000, 0.0000267200000000, 0.0000129800000000 ] - [ -0.0001363800000000, -0.0014374200000000, -0.0006405900000000 ] - [ -0.0000207500000000, -0.0000267200000000, 0.0000129800000000 ] - [ 0.0002733700000000, -0.0004239100000000, 0.0002594300000000 ] - [ -0.0000489300000000, 0.0000124700000000, 0.0000061100000000 ] - [ 0.0006953200000000, 0.0004619600000000, -0.0006580900000000 ] - [ -0.0001334900000000, -0.0001432200000000, -0.0000695800000000 ] - [ -0.0000858800000000, 0.0000826400000000, -0.0000860500000000 ] - [ 0.0000716300000000, -0.0000030700000000, -0.0000091300000000 ] - [ 0.0005285300000000, -0.0007468000000000, -0.0006858400000000 ] - [ -0.0003539100000000, -0.0003165900000000, 0.0002384400000000 ] - [ 0.0000163300000000, 0.0000072000000000, 0.0000171700000000 ] - [ 0.0000098100000000, 0.0000591000000000, 0.0000206000000000 ] - [ -0.0013917600000000, -0.0007971700000000, 0.0023392000000000 ] - [ 0.0000406600000000, 0.0000037600000000, 0.0001047900000000 ] - [ -0.0005285300000000, 0.0007468000000000, -0.0006858400000000 ] - [ 0.0003539100000000, 0.0003165900000000, 0.0002384400000000 ] - [ 0.0000858800000000, -0.0000826400000000, -0.0000860500000000 ] - [ -0.0000716300000000, 0.0000030700000000, -0.0000091300000000 ] - [ 0.0014207400000000, -0.0001322700000000, -0.0006279700000000 ] - [ -0.0014207400000000, 0.0001322700000000, -0.0006279700000000 ] - [ 0.0000266100000000, -0.0000207800000000, 0.0000134000000000 ] - [ -0.0000266100000000, 0.0000207800000000, 0.0000134000000000 ] - [ 0.0013917600000000, 0.0007971700000000, 0.0023392000000000 ] - [ -0.0000406600000000, -0.0000037600000000, 0.0001047900000000 ] - [ -0.0000163300000000, -0.0000072000000000, 0.0000171700000000 ] - [ -0.0000098100000000, -0.0000591000000000, 0.0000206000000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005314000000000, -0.0006191500000000, 0.0002044000000000 ] - [ -0.0002150800000000, 0.0000637000000000, -0.0000128000000000 ] - [ -0.0004327500000000, 0.0000480800000000, 0.0007754200000000 ] - [ -0.0005873900000000, -0.0000764300000000, -0.0000015700000000 ] - [ -0.0003069700000000, -0.0002387900000000, 0.0000170300000000 ] - [ -0.0000718500000000, 0.0002676600000000, 0.0000563200000000 ] - [ -0.0000375400000000, 0.0001104200000000, 0.0000254800000000 ] - [ 0.0000153100000000, -0.0000435400000000, -0.0000196000000000 ] - [ -0.0731658900000000, -0.0126751900000000, -0.0004420000000000 ] - [ 0.0018542200000000, 0.0003369600000000, -0.0001095500000000 ] - [ -0.0002566800000000, -0.0000917800000000, -0.0000905700000000 ] - [ 0.0003376200000000, 0.0000033900000000, 0.0000437300000000 ] - [ 0.0012826100000000, -0.0028728500000000, 0.0035799100000000 ] - [ 0.0010400000000000, 0.0005184900000000, -0.0003711700000000 ] - [ -0.0002309700000000, 0.0002359900000000, 0.0001572000000000 ] - [ 0.0003108800000000, -0.0001983500000000, 0.0000166600000000 ] - [ -0.0006810100000000, 0.0004171900000000, 0.0025602900000000 ] - [ 0.0008763500000000, -0.0000264500000000, -0.0003569500000000 ] - [ -0.0002578200000000, -0.0001746600000000, 0.0001186000000000 ] - [ 0.0002491500000000, 0.0000986900000000, -0.0000666300000000 ] - [ 0.0022503700000000, 0.0012649000000000, -0.0024311800000000 ] - [ 0.0017194900000000, -0.0008489500000000, 0.0002024800000000 ] - [ -0.0002744200000000, -0.0001492000000000, -0.0000706500000000 ] - [ 0.0002600200000000, 0.0000302400000000, 0.0000312800000000 ] - [ 0.0154100800000000, 0.0017082400000000, -0.0074008200000000 ] - [ 0.0058840200000000, -0.0019116300000000, 0.0013274400000000 ] - [ -0.0000733800000000, -0.0000861800000000, -0.0000000800000000 ] - [ 0.0001570200000000, 0.0001041000000000, 0.0000339100000000 ] - [ -0.0029715900000000, 0.0010407600000000, -0.0011552100000000 ] - [ 0.0008158100000000, 0.0001013900000000, -0.0000291100000000 ] - [ -0.0004988300000000, -0.0002029600000000, -0.0000086400000000 ] - [ 0.0003367400000000, 0.0000152900000000, -0.0000530100000000 ] - [ 0.0032122200000000, -0.0021800000000000, -0.0021194800000000 ] - [ 0.0010370900000000, 0.0009354000000000, -0.0002053000000000 ] - [ 0.0004120900000000, 0.0005054500000000, -0.0000502000000000 ] - [ 0.0000450900000000, -0.0002450700000000, 0.0000164200000000 ] - [ -0.0009063300000000, 0.0068678800000000, -0.0000569000000000 ] - [ 0.0009415600000000, -0.0002890800000000, -0.0001191500000000 ] - [ -0.0007475400000000, 0.0001434100000000, -0.0000626400000000 ] - [ 0.0004824100000000, 0.0000590800000000, -0.0000695800000000 ] - [ 0.0000465000000000, 0.0002883700000000, -0.0000102100000000 ] - [ 0.0003482100000000, -0.0003828200000000, 0.0002894100000000 ] - [ 0.0003513300000000, -0.0005919600000000, 0.0003095300000000 ] - [ 0.0000424600000000, 0.0003499700000000, -0.0000807600000000 ] - [ 0.0018153700000000, -0.0047177500000000, 0.0037018900000000 ] - [ 0.0009232800000000, 0.0003859700000000, -0.0001015600000000 ] - [ -0.0003947300000000, 0.0003815300000000, 0.0001248500000000 ] - [ 0.0003004200000000, -0.0002397400000000, 0.0000244300000000 ] - [ -0.0002955200000000, -0.0009319300000000, 0.0003451000000000 ] - [ 0.0003415100000000, 0.0002433800000000, -0.0000961000000000 ] - [ 0.0000969200000000, 0.0021899200000000, -0.0001585300000000 ] - [ 0.0009346300000000, -0.0005036800000000, -0.0001905700000000 ] - [ -0.0008078800000000, -0.0007613600000000, -0.0003523200000000 ] - [ 0.0004096500000000, 0.0000254000000000, 0.0000151300000000 ] - [ -0.0011385300000000, 0.0002288000000000, 0.0002544600000000 ] - [ 0.0008906400000000, -0.0002208300000000, 0.0000539000000000 ] - [ -0.0007766200000000, 0.0000689000000000, -0.0000575800000000 ] - [ 0.0005273400000000, -0.0000208900000000, 0.0000647200000000 ] - [ -0.0007980700000000, -0.0002853400000000, 0.0000352400000000 ] - [ 0.0005727000000000, 0.0001379100000000, 0.0000731600000000 ] - [ 0.0006139200000000, 0.0016712900000000, 0.0001177400000000 ] - [ 0.0007512000000000, -0.0002914000000000, -0.0001722400000000 ] - [ -0.0000072600000000, -0.0004922400000000, -0.0000047300000000 ] - [ 0.0002203600000000, 0.0005626200000000, 0.0000163500000000 ] - [ -0.0011676900000000, -0.0004042000000000, -0.0014348300000000 ] - [ 0.0006446700000000, 0.0001733600000000, 0.0001946800000000 ] - [ -0.0003416600000000, 0.0000222800000000, -0.0001647300000000 ] - [ 0.0003317600000000, -0.0000980100000000, 0.0000592500000000 ] - [ -0.0005278100000000, 0.0006311700000000, 0.0018177600000000 ] - [ 0.0005810900000000, -0.0003672900000000, 0.0000743700000000 ] - [ -0.0000014000000000, -0.0001814900000000, 0.0000084200000000 ] - [ 0.0001200000000000, 0.0001206900000000, -0.0000150400000000 ] - [ 0.0011343200000000, -0.0008530600000000, -0.0006949700000000 ] - [ -0.0008222800000000, 0.0002470900000000, 0.0001440500000000 ] - [ 0.0008326000000000, 0.0012012500000000, -0.0000690100000000 ] - [ -0.0006193600000000, -0.0003890600000000, 0.0000581900000000 ] - [ 0.0043290200000000, 0.0019046300000000, 0.0005135100000000 ] - [ -0.0014083800000000, -0.0006474200000000, 0.0001126400000000 ] - [ 0.0006525800000000, -0.0004142500000000, 0.0002204200000000 ] - [ -0.0005039200000000, 0.0003446200000000, -0.0001284100000000 ] - [ 0.0078130400000000, 0.0009893000000000, -0.0050197700000000 ] - [ -0.0018734200000000, -0.0000033800000000, -0.0006126700000000 ] - [ 0.0003896100000000, 0.0001867300000000, 0.0000351300000000 ] - [ -0.0004703100000000, 0.0000750300000000, -0.0000058800000000 ] - [ 0.0064056100000000, 0.0017446200000000, -0.0023673800000000 ] - [ -0.0013704600000000, -0.0000155300000000, 0.0000942900000000 ] - [ 0.0007272000000000, 0.0001318600000000, 0.0000159700000000 ] - [ -0.0005340400000000, -0.0000223700000000, -0.0000150400000000 ] - [ 0.0227414400000000, 0.0066954800000000, 0.0073055200000000 ] - [ -0.0031390400000000, 0.0004345000000000, -0.0001809400000000 ] - [ 0.0003478600000000, -0.0000593400000000, -0.0000411900000000 ] - [ -0.0003284400000000, -0.0000640200000000, 0.0000056100000000 ] - [ 0.0068844200000000, -0.0001620200000000, 0.0018802400000000 ] - [ -0.0014929200000000, -0.0001745300000000, 0.0005357100000000 ] - [ 0.0002602400000000, 0.0001900100000000, -0.0000308900000000 ] - [ -0.0003119800000000, -0.0000763600000000, 0.0000391500000000 ] - [ 0.0016051200000000, 0.0006316600000000, -0.0003051600000000 ] - [ -0.0009471100000000, -0.0003146900000000, -0.0000238300000000 ] - [ 0.0003701000000000, -0.0000387400000000, 0.0001087000000000 ] - [ -0.0002969300000000, 0.0001856700000000, 0.0000347300000000 ] - [ -0.0003885400000000, -0.0012665000000000, 0.0003519100000000 ] - [ -0.0010545400000000, 0.0008147400000000, 0.0001320200000000 ] - [ 0.0002941100000000, 0.0014940100000000, 0.0000980400000000 ] - [ -0.0005130100000000, -0.0006962700000000, -0.0002149600000000 ] - [ -0.0002321500000000, -0.0004769000000000, -0.0001060600000000 ] - [ 0.0000045200000000, 0.0005587100000000, 0.0000126100000000 ] - [ -0.0010900500000000, 0.0017280800000000, -0.0003553100000000 ] - [ 0.0000377700000000, -0.0032051400000000, 0.0003404500000000 ] - [ 0.0009887800000000, 0.0011215700000000, -0.0004298000000000 ] - [ -0.0006099800000000, -0.0002859200000000, 0.0001312400000000 ] - [ 0.0006502400000000, -0.0006668800000000, -0.0003579600000000 ] - [ -0.0008140300000000, 0.0002157400000000, 0.0001841800000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005323800000000, 0.0006190800000000, -0.0002041500000000 ] - [ 0.0002159400000000, -0.0000629600000000, 0.0000128700000000 ] - [ 0.0004374300000000, -0.0000495300000000, -0.0007715000000000 ] - [ 0.0005878200000000, 0.0000755800000000, 0.0000009400000000 ] - [ 0.0003054700000000, 0.0002402500000000, -0.0000173100000000 ] - [ 0.0000780800000000, -0.0002657000000000, -0.0000582000000000 ] - [ 0.0000364400000000, -0.0001102300000000, -0.0000253600000000 ] - [ -0.0000146400000000, 0.0000442600000000, 0.0000197000000000 ] - [ 0.0738286000000000, 0.0129563400000000, 0.0007008300000000 ] - [ -0.0018512500000000, -0.0003195200000000, 0.0000888300000000 ] - [ 0.0002682400000000, 0.0001105500000000, 0.0000699600000000 ] - [ -0.0003293200000000, 0.0000158300000000, -0.0000648300000000 ] - [ -0.0013003900000000, 0.0028966700000000, -0.0036066300000000 ] - [ -0.0010665500000000, -0.0005063200000000, 0.0003679200000000 ] - [ 0.0002062700000000, -0.0002305300000000, -0.0001567700000000 ] - [ -0.0003415500000000, 0.0002038700000000, -0.0000161300000000 ] - [ 0.0006855700000000, -0.0004072600000000, -0.0025551400000000 ] - [ -0.0008946600000000, 0.0000329400000000, 0.0003755300000000 ] - [ 0.0002418800000000, 0.0001852900000000, -0.0000986100000000 ] - [ -0.0002689900000000, -0.0000886400000000, 0.0000872000000000 ] - [ -0.0022435700000000, -0.0012892000000000, 0.0024719700000000 ] - [ -0.0016886500000000, 0.0008366400000000, -0.0002025900000000 ] - [ 0.0003064000000000, 0.0001462600000000, 0.0000716300000000 ] - [ -0.0002329800000000, -0.0000350900000000, -0.0000308300000000 ] - [ -0.0152074200000000, -0.0016616300000000, 0.0072748100000000 ] - [ -0.0059329100000000, 0.0019621200000000, -0.0013349500000000 ] - [ 0.0000774200000000, 0.0001149900000000, -0.0000007500000000 ] - [ -0.0001502900000000, -0.0000756000000000, -0.0000345000000000 ] - [ 0.0029793400000000, -0.0010869400000000, 0.0011143900000000 ] - [ -0.0008236800000000, -0.0001287400000000, 0.0000279000000000 ] - [ 0.0004956500000000, 0.0001755400000000, 0.0000071500000000 ] - [ -0.0003428500000000, -0.0000442000000000, 0.0000523200000000 ] - [ -0.0032343900000000, 0.0022004200000000, 0.0021621400000000 ] - [ -0.0010198000000000, -0.0009430600000000, 0.0002198500000000 ] - [ -0.0003888900000000, -0.0005153600000000, 0.0000714700000000 ] - [ -0.0000276400000000, 0.0002350000000000, 0.0000046200000000 ] - [ 0.0009363000000000, -0.0068761500000000, 0.0000351800000000 ] - [ -0.0009546500000000, 0.0002661800000000, 0.0000965800000000 ] - [ 0.0007420200000000, -0.0001570300000000, 0.0000397000000000 ] - [ -0.0004951900000000, -0.0000757900000000, 0.0000491100000000 ] - [ -0.0000338400000000, -0.0002709400000000, -0.0000100100000000 ] - [ -0.0003426000000000, 0.0004030900000000, -0.0003104400000000 ] - [ -0.0003395500000000, 0.0006119200000000, -0.0003307600000000 ] - [ -0.0000379200000000, -0.0003319900000000, 0.0000590600000000 ] - [ -0.0018505100000000, 0.0047049700000000, -0.0036905000000000 ] - [ -0.0009541700000000, -0.0003843200000000, 0.0001037900000000 ] - [ 0.0003676900000000, -0.0003784000000000, -0.0001245400000000 ] - [ -0.0003290400000000, 0.0002470900000000, -0.0000237200000000 ] - [ 0.0002773800000000, 0.0009465500000000, -0.0003254600000000 ] - [ -0.0003596300000000, -0.0002367400000000, 0.0001181600000000 ] - [ -0.0001471300000000, -0.0021905500000000, 0.0001679700000000 ] - [ -0.0009583300000000, 0.0005170200000000, 0.0002121100000000 ] - [ 0.0008348200000000, 0.0007586600000000, 0.0003508500000000 ] - [ -0.0003815800000000, -0.0000320700000000, -0.0000151100000000 ] - [ 0.0011533800000000, -0.0002554600000000, -0.0002405600000000 ] - [ -0.0008634600000000, 0.0002190500000000, -0.0000536500000000 ] - [ 0.0007889700000000, -0.0000339500000000, 0.0000565800000000 ] - [ -0.0005242300000000, 0.0000472600000000, -0.0000655400000000 ] - [ 0.0008098300000000, 0.0003133500000000, -0.0000347400000000 ] - [ -0.0005701300000000, -0.0001079800000000, -0.0000740800000000 ] - [ -0.0006278500000000, -0.0017244500000000, -0.0001210900000000 ] - [ -0.0007666500000000, 0.0002643400000000, 0.0001722500000000 ] - [ 0.0000047300000000, 0.0004677900000000, 0.0000035700000000 ] - [ -0.0002278900000000, -0.0005918200000000, -0.0000156500000000 ] - [ 0.0011842400000000, 0.0004201400000000, 0.0014721700000000 ] - [ -0.0006283200000000, -0.0001866000000000, -0.0001740400000000 ] - [ 0.0003621500000000, -0.0000372100000000, 0.0001864100000000 ] - [ -0.0003136500000000, 0.0000893200000000, -0.0000382700000000 ] - [ 0.0004927500000000, -0.0006496800000000, -0.0018018400000000 ] - [ -0.0005888900000000, 0.0003512700000000, -0.0000965700000000 ] - [ -0.0000103700000000, 0.0001643900000000, -0.0000293900000000 ] - [ -0.0001286800000000, -0.0001396900000000, -0.0000068900000000 ] - [ -0.0010896900000000, 0.0008018500000000, 0.0006780300000000 ] - [ 0.0008873800000000, -0.0002957300000000, -0.0001577800000000 ] - [ -0.0007813700000000, -0.0012531100000000, 0.0000568700000000 ] - [ 0.0006813000000000, 0.0003325000000000, -0.0000694000000000 ] - [ -0.0041651400000000, -0.0019959200000000, -0.0005210400000000 ] - [ 0.0014682300000000, 0.0007116300000000, -0.0001019600000000 ] - [ -0.0006020500000000, 0.0004780700000000, -0.0002065800000000 ] - [ 0.0005570300000000, -0.0002910200000000, 0.0001417900000000 ] - [ -0.0079248200000000, -0.0009207800000000, 0.0049489700000000 ] - [ 0.0018206000000000, 0.0000554700000000, 0.0006071600000000 ] - [ -0.0004494200000000, -0.0001359400000000, -0.0000467600000000 ] - [ 0.0004140500000000, -0.0000231300000000, -0.0000067500000000 ] - [ -0.0064314500000000, -0.0017481300000000, 0.0023938200000000 ] - [ 0.0013739700000000, 0.0000165900000000, -0.0000952800000000 ] - [ -0.0007305800000000, -0.0001312400000000, -0.0000172700000000 ] - [ 0.0005369400000000, 0.0000218600000000, 0.0000148900000000 ] - [ -0.0241376900000000, -0.0070152000000000, -0.0077273400000000 ] - [ 0.0030978000000000, -0.0004868400000000, 0.0001985900000000 ] - [ -0.0004012700000000, 0.0000000600000000, 0.0000542700000000 ] - [ 0.0002806600000000, 0.0000062100000000, 0.0000074500000000 ] - [ -0.0062827600000000, 0.0002273900000000, -0.0015707200000000 ] - [ 0.0015565600000000, 0.0001221700000000, -0.0005584700000000 ] - [ -0.0002013900000000, -0.0002419900000000, 0.0000177800000000 ] - [ 0.0003680400000000, 0.0000259000000000, -0.0000519100000000 ] - [ -0.0015787000000000, -0.0005720700000000, 0.0003134900000000 ] - [ 0.0010029200000000, 0.0003688800000000, 0.0000358400000000 ] - [ -0.0003225700000000, 0.0000946800000000, -0.0000959200000000 ] - [ 0.0003522000000000, -0.0001278900000000, -0.0000221700000000 ] - [ 0.0003195000000000, 0.0013304000000000, -0.0003638600000000 ] - [ 0.0010069200000000, -0.0007627200000000, -0.0001421700000000 ] - [ -0.0003570900000000, -0.0014531100000000, -0.0001125400000000 ] - [ 0.0004661100000000, 0.0007494500000000, 0.0002030800000000 ] - [ 0.0002292800000000, 0.0004822200000000, 0.0001065100000000 ] - [ -0.0000005600000000, -0.0005602300000000, -0.0000132600000000 ] - [ 0.0010880800000000, -0.0017442800000000, 0.0003640700000000 ] - [ -0.0000163000000000, 0.0031916700000000, -0.0003443900000000 ] - [ -0.0010369500000000, -0.0011898000000000, 0.0004409300000000 ] - [ 0.0005595100000000, 0.0002310700000000, -0.0001192300000000 ] - [ -0.0006995800000000, 0.0006145000000000, 0.0003697000000000 ] - [ 0.0007646000000000, -0.0002761600000000, -0.0001728200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004469700000000, -0.0010782700000000, 0.0003029900000000 ] - [ 0.0000370800000000, -0.0000626100000000, -0.0000145800000000 ] - [ -0.0013646600000000, 0.0058504900000000, -0.0001527100000000 ] - [ 0.0000200700000000, 0.0001646200000000, 0.0000730700000000 ] - [ -0.0000942400000000, 0.0002100400000000, 0.0000131700000000 ] - [ 0.0002414100000000, 0.0004591400000000, 0.0001826600000000 ] - [ 0.0000116700000000, -0.0002219300000000, -0.0000125100000000 ] - [ -0.0000049700000000, -0.0002437300000000, 0.0000115400000000 ] - [ -0.0128036000000000, -0.0431494500000000, 0.0060285100000000 ] - [ 0.0003341000000000, -0.0002092200000000, -0.0001512400000000 ] - [ -0.0000979400000000, 0.0004136300000000, -0.0000882800000000 ] - [ -0.0000014500000000, 0.0002639500000000, -0.0000407500000000 ] - [ -0.0033518700000000, 0.0013336700000000, -0.0033679900000000 ] - [ 0.0002877900000000, -0.0002093300000000, -0.0000266700000000 ] - [ 0.0004170800000000, 0.0005826300000000, 0.0003254500000000 ] - [ -0.0002526300000000, 0.0002921800000000, -0.0000360300000000 ] - [ 0.0003372400000000, -0.0011693900000000, -0.0002430800000000 ] - [ 0.0000658800000000, -0.0003471500000000, 0.0000984200000000 ] - [ -0.0000200600000000, 0.0006397600000000, -0.0000089400000000 ] - [ 0.0000114100000000, 0.0003272800000000, -0.0000280600000000 ] - [ 0.0016755800000000, -0.0010190800000000, -0.0004623000000000 ] - [ 0.0002440400000000, -0.0007601400000000, 0.0000697500000000 ] - [ -0.0000820200000000, 0.0005726700000000, -0.0000178200000000 ] - [ -0.0000563100000000, 0.0005270300000000, 0.0000631200000000 ] - [ 0.0006369900000000, -0.0026019900000000, -0.0000597600000000 ] - [ 0.0013330900000000, -0.0009102300000000, 0.0003947900000000 ] - [ -0.0000136500000000, 0.0005202000000000, -0.0000113000000000 ] - [ 0.0001599400000000, 0.0004265800000000, 0.0000435400000000 ] - [ -0.0009489900000000, -0.0005160800000000, 0.0047129600000000 ] - [ -0.0000906800000000, -0.0003293900000000, 0.0000526200000000 ] - [ 0.0000519800000000, 0.0006207100000000, 0.0000206400000000 ] - [ 0.0000725000000000, 0.0002124000000000, -0.0000025300000000 ] - [ -0.0049790300000000, 0.0001149400000000, 0.0014249000000000 ] - [ 0.0003465400000000, -0.0002920400000000, -0.0000369000000000 ] - [ 0.0011407200000000, 0.0009393100000000, -0.0000996300000000 ] - [ -0.0001953000000000, 0.0003452900000000, -0.0000281000000000 ] - [ 0.0068178300000000, 0.0130949900000000, -0.0002138900000000 ] - [ -0.0002802300000000, -0.0002020500000000, -0.0000699600000000 ] - [ 0.0001481900000000, -0.0006556400000000, 0.0004230400000000 ] - [ 0.0000633000000000, 0.0002815200000000, -0.0000536900000000 ] - [ 0.0003449700000000, 0.0000524900000000, -0.0000931300000000 ] - [ -0.0005976300000000, 0.0005071200000000, -0.0002904800000000 ] - [ -0.0003880400000000, 0.0005081900000000, -0.0003071900000000 ] - [ 0.0002843900000000, 0.0000521000000000, 0.0000770600000000 ] - [ -0.0039202900000000, 0.0024732800000000, -0.0031470000000000 ] - [ 0.0002997200000000, -0.0003856000000000, -0.0000023900000000 ] - [ -0.0002598100000000, 0.0008276300000000, -0.0000010000000000 ] - [ -0.0001254400000000, 0.0003906800000000, -0.0000584800000000 ] - [ -0.0003475100000000, 0.0010307100000000, -0.0006555900000000 ] - [ 0.0001962700000000, 0.0000415400000000, -0.0000268300000000 ] - [ 0.0049784700000000, 0.0032449100000000, 0.0010947000000000 ] - [ -0.0011463800000000, 0.0004053100000000, 0.0001392700000000 ] - [ 0.0001998800000000, 0.0011408700000000, 0.0006247000000000 ] - [ 0.0001104700000000, 0.0000618400000000, 0.0000038300000000 ] - [ 0.0014067400000000, 0.0013696400000000, -0.0017182000000000 ] - [ -0.0001647500000000, -0.0000753400000000, -0.0000310900000000 ] - [ 0.0001688700000000, 0.0005684500000000, 0.0001307700000000 ] - [ -0.0001472300000000, -0.0000866400000000, 0.0000063100000000 ] - [ 0.0000317100000000, 0.0003469100000000, -0.0001743500000000 ] - [ 0.0001669700000000, 0.0001123800000000, 0.0000535100000000 ] - [ 0.0002175200000000, -0.0003930200000000, 0.0000592500000000 ] - [ -0.0016080400000000, -0.0003813300000000, 0.0003382500000000 ] - [ -0.0000297400000000, 0.0003968200000000, -0.0000425100000000 ] - [ 0.0002384000000000, 0.0003948200000000, -0.0002004100000000 ] - [ -0.0003397400000000, -0.0006839300000000, 0.0010064400000000 ] - [ 0.0000206900000000, -0.0002547000000000, 0.0000256500000000 ] - [ -0.0000663500000000, 0.0008804000000000, 0.0000003300000000 ] - [ -0.0000103000000000, 0.0002541200000000, 0.0000564600000000 ] - [ 0.0006345000000000, -0.0003614300000000, -0.0000504000000000 ] - [ -0.0003634900000000, -0.0003312100000000, -0.0001054300000000 ] - [ -0.0001779100000000, 0.0003766700000000, 0.0000462000000000 ] - [ 0.0001253400000000, 0.0001423900000000, -0.0000002400000000 ] - [ -0.0005787700000000, 0.0003583900000000, -0.0018604700000000 ] - [ 0.0004998400000000, 0.0001119300000000, -0.0001515300000000 ] - [ 0.0001731200000000, -0.0016231100000000, -0.0000145800000000 ] - [ -0.0001717700000000, -0.0002154800000000, -0.0000116200000000 ] - [ 0.0004317600000000, 0.0019679200000000, -0.0001428900000000 ] - [ -0.0001747300000000, 0.0002869600000000, -0.0000431700000000 ] - [ 0.0002735400000000, -0.0014279500000000, 0.0000697500000000 ] - [ 0.0000572800000000, -0.0005093800000000, 0.0001780300000000 ] - [ 0.0022102900000000, 0.0046761400000000, -0.0054774000000000 ] - [ -0.0001314100000000, 0.0004371900000000, -0.0002062800000000 ] - [ 0.0000766000000000, -0.0011019800000000, -0.0000850500000000 ] - [ -0.0000764900000000, -0.0003247200000000, -0.0000149900000000 ] - [ 0.0006963000000000, 0.0075854000000000, -0.0022874500000000 ] - [ -0.0000052900000000, 0.0005137900000000, 0.0000468300000000 ] - [ 0.0002429800000000, -0.0007622100000000, 0.0001264100000000 ] - [ -0.0000583400000000, -0.0004235800000000, -0.0000434500000000 ] - [ 0.0057752700000000, 0.0047740900000000, 0.0011719900000000 ] - [ -0.0001205100000000, 0.0006921100000000, 0.0000810100000000 ] - [ -0.0001018900000000, -0.0007988600000000, -0.0000829500000000 ] - [ -0.0000096300000000, -0.0006175800000000, 0.0000198100000000 ] - [ 0.0017307900000000, 0.0035180100000000, 0.0012762200000000 ] - [ 0.0003241500000000, 0.0013001900000000, 0.0001112800000000 ] - [ 0.0001573100000000, -0.0011260000000000, 0.0000350200000000 ] - [ -0.0003217000000000, -0.0005293500000000, 0.0000626500000000 ] - [ 0.0008582600000000, 0.0010513300000000, 0.0003126300000000 ] - [ -0.0003005500000000, 0.0004550800000000, -0.0000509700000000 ] - [ -0.0001729600000000, -0.0005790400000000, 0.0001167700000000 ] - [ 0.0002137700000000, -0.0004412300000000, -0.0000625600000000 ] - [ -0.0020230200000000, 0.0002775400000000, 0.0008857400000000 ] - [ 0.0012446900000000, -0.0000295500000000, -0.0000999700000000 ] - [ 0.0000331300000000, -0.0014510200000000, -0.0000302400000000 ] - [ -0.0011661700000000, -0.0007301400000000, -0.0002301900000000 ] - [ -0.0004236400000000, -0.0001553500000000, -0.0000513000000000 ] - [ 0.0003879400000000, -0.0006321800000000, -0.0000172100000000 ] - [ 0.0015531400000000, -0.0001922800000000, 0.0003192300000000 ] - [ -0.0009795400000000, 0.0007304000000000, 0.0003324500000000 ] - [ -0.0000423900000000, -0.0010348200000000, 0.0004164700000000 ] - [ -0.0002020100000000, -0.0000228000000000, 0.0000278300000000 ] - [ -0.0000680400000000, -0.0007396900000000, -0.0001545800000000 ] - [ 0.0001926100000000, -0.0001095400000000, -0.0002436900000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004520700000000, 0.0010807400000000, -0.0003064600000000 ] - [ -0.0000381900000000, 0.0000630300000000, 0.0000145700000000 ] - [ 0.0012387300000000, -0.0053616200000000, 0.0002203400000000 ] - [ -0.0000206200000000, -0.0001637800000000, -0.0000732300000000 ] - [ 0.0000921800000000, -0.0002101500000000, -0.0000122300000000 ] - [ -0.0002424800000000, -0.0004583200000000, -0.0001823600000000 ] - [ -0.0000126300000000, 0.0002221700000000, 0.0000125800000000 ] - [ 0.0000047800000000, 0.0002438800000000, -0.0000112100000000 ] - [ 0.0128180400000000, 0.0433723800000000, -0.0062524000000000 ] - [ -0.0003214900000000, 0.0002293200000000, 0.0001287600000000 ] - [ 0.0001053600000000, -0.0003978100000000, 0.0000696500000000 ] - [ 0.0000115000000000, -0.0002450300000000, 0.0000221500000000 ] - [ 0.0033031200000000, -0.0013312700000000, 0.0033448600000000 ] - [ -0.0003170700000000, 0.0002129400000000, 0.0000280500000000 ] - [ -0.0004515300000000, -0.0005806300000000, -0.0003280200000000 ] - [ 0.0002235200000000, -0.0002870600000000, 0.0000364500000000 ] - [ -0.0003565700000000, 0.0011828600000000, 0.0002779200000000 ] - [ -0.0000835300000000, 0.0003571700000000, -0.0000807100000000 ] - [ 0.0000007700000000, -0.0006328700000000, 0.0000271300000000 ] - [ -0.0000295200000000, -0.0003179000000000, 0.0000465700000000 ] - [ -0.0016254600000000, 0.0010253300000000, 0.0004505900000000 ] - [ -0.0002113100000000, 0.0007543200000000, -0.0000693800000000 ] - [ 0.0001137600000000, -0.0005798000000000, 0.0000178400000000 ] - [ 0.0000867900000000, -0.0005308600000000, -0.0000622400000000 ] - [ -0.0006992100000000, 0.0026147800000000, 0.0000763300000000 ] - [ -0.0013108500000000, 0.0009296000000000, -0.0003926500000000 ] - [ 0.0000186200000000, -0.0004906100000000, 0.0000106300000000 ] - [ -0.0001532700000000, -0.0003966600000000, -0.0000447300000000 ] - [ 0.0009447900000000, 0.0004742600000000, -0.0046785600000000 ] - [ 0.0000867800000000, 0.0002986300000000, -0.0000532300000000 ] - [ -0.0000583300000000, -0.0006505100000000, -0.0000217000000000 ] - [ -0.0000772000000000, -0.0002418200000000, 0.0000018700000000 ] - [ 0.0049429200000000, -0.0001297900000000, -0.0013947900000000 ] - [ -0.0003293100000000, 0.0002795300000000, 0.0000549900000000 ] - [ -0.0011296600000000, -0.0009548300000000, 0.0001198000000000 ] - [ 0.0002148500000000, -0.0003567600000000, 0.0000475000000000 ] - [ -0.0069272400000000, -0.0133175000000000, 0.0001944100000000 ] - [ 0.0002741100000000, 0.0001828300000000, 0.0000509000000000 ] - [ -0.0001532500000000, 0.0006152700000000, -0.0004348800000000 ] - [ -0.0000721800000000, -0.0003005800000000, 0.0000336600000000 ] - [ -0.0003363500000000, -0.0000319300000000, 0.0000752400000000 ] - [ 0.0006068900000000, -0.0004892200000000, 0.0002717800000000 ] - [ 0.0003984600000000, -0.0004880200000000, 0.0002884500000000 ] - [ -0.0002741700000000, -0.0000325100000000, -0.0000947700000000 ] - [ 0.0038986900000000, -0.0024698400000000, 0.0031647800000000 ] - [ -0.0003251000000000, 0.0003929000000000, 0.0000036000000000 ] - [ 0.0002272600000000, -0.0008228500000000, 0.0000008100000000 ] - [ 0.0000962600000000, -0.0003863400000000, 0.0000590400000000 ] - [ 0.0003282400000000, -0.0010257100000000, 0.0006790700000000 ] - [ -0.0002137800000000, -0.0000306100000000, 0.0000448900000000 ] - [ -0.0049432400000000, -0.0032011000000000, -0.0010629000000000 ] - [ 0.0011239200000000, -0.0003950700000000, -0.0001214600000000 ] - [ -0.0001785800000000, -0.0011550500000000, -0.0006284200000000 ] - [ -0.0000791800000000, -0.0000666000000000, -0.0000027300000000 ] - [ -0.0013627000000000, -0.0013602800000000, 0.0016929300000000 ] - [ 0.0001962900000000, 0.0000682500000000, 0.0000322000000000 ] - [ -0.0001632200000000, -0.0005326500000000, -0.0001322600000000 ] - [ 0.0001540100000000, 0.0001170700000000, -0.0000072900000000 ] - [ -0.0000271500000000, -0.0003216600000000, 0.0001660800000000 ] - [ -0.0001592400000000, -0.0000829200000000, -0.0000533900000000 ] - [ -0.0002166300000000, 0.0003725600000000, -0.0000588900000000 ] - [ 0.0016183800000000, 0.0003574400000000, -0.0003395900000000 ] - [ 0.0000266000000000, -0.0004276700000000, 0.0000416900000000 ] - [ -0.0002436500000000, -0.0004237200000000, 0.0001987500000000 ] - [ 0.0003538600000000, 0.0006819400000000, -0.0009921100000000 ] - [ -0.0000001900000000, 0.0002442800000000, -0.0000061100000000 ] - [ 0.0000830500000000, -0.0008917300000000, 0.0000181000000000 ] - [ 0.0000305300000000, -0.0002646800000000, -0.0000372500000000 ] - [ -0.0006467100000000, 0.0003428700000000, 0.0000329900000000 ] - [ 0.0003543100000000, 0.0003090000000000, 0.0000860700000000 ] - [ 0.0001672400000000, -0.0003956900000000, -0.0000651800000000 ] - [ -0.0001353900000000, -0.0001610000000000, -0.0000186100000000 ] - [ 0.0006419100000000, -0.0004181300000000, 0.0018482300000000 ] - [ -0.0004426800000000, -0.0001565400000000, 0.0001376700000000 ] - [ -0.0001117800000000, 0.0015756700000000, -0.0000065200000000 ] - [ 0.0002295100000000, 0.0001701700000000, -0.0000048700000000 ] - [ -0.0001599000000000, -0.0022964000000000, 0.0000729800000000 ] - [ 0.0002160700000000, -0.0002293600000000, 0.0000602900000000 ] - [ -0.0002179100000000, 0.0014867300000000, -0.0000566300000000 ] - [ -0.0000132600000000, 0.0005694700000000, -0.0001610700000000 ] - [ -0.0022472300000000, -0.0046715000000000, 0.0054390100000000 ] - [ 0.0000671500000000, -0.0003909600000000, 0.0001888700000000 ] - [ -0.0001364200000000, 0.0011509900000000, 0.0000691800000000 ] - [ 0.0000159400000000, 0.0003703700000000, -0.0000013000000000 ] - [ -0.0007267900000000, -0.0076920200000000, 0.0024774000000000 ] - [ 0.0000026700000000, -0.0005141600000000, -0.0000468200000000 ] - [ -0.0002391900000000, 0.0007663200000000, -0.0001231300000000 ] - [ 0.0000568100000000, 0.0004236200000000, 0.0000433100000000 ] - [ -0.0057984500000000, -0.0047589300000000, -0.0011450500000000 ] - [ 0.0000739900000000, -0.0007563000000000, -0.0000611000000000 ] - [ 0.0000528300000000, 0.0007461200000000, 0.0000978100000000 ] - [ -0.0000362300000000, 0.0005574700000000, -0.0000037800000000 ] - [ -0.0016618100000000, -0.0035726900000000, -0.0012939100000000 ] - [ -0.0002677600000000, -0.0013393900000000, -0.0001245100000000 ] - [ -0.0000956200000000, 0.0010807700000000, -0.0000504000000000 ] - [ 0.0003823600000000, 0.0004836800000000, -0.0000786800000000 ] - [ -0.0008148300000000, -0.0009875500000000, -0.0002922700000000 ] - [ 0.0003422800000000, -0.0003956400000000, 0.0000655000000000 ] - [ 0.0002184100000000, 0.0006383000000000, -0.0001005500000000 ] - [ -0.0001680600000000, 0.0005006500000000, 0.0000782100000000 ] - [ 0.0019697900000000, -0.0002439400000000, -0.0009069800000000 ] - [ -0.0013061800000000, 0.0000753800000000, 0.0000805200000000 ] - [ -0.0001003900000000, 0.0014949900000000, 0.0000172300000000 ] - [ 0.0011012200000000, 0.0007754600000000, 0.0002143200000000 ] - [ 0.0004250600000000, 0.0001507300000000, 0.0000513500000000 ] - [ -0.0003896300000000, 0.0006364200000000, 0.0000184400000000 ] - [ -0.0015487400000000, 0.0001954000000000, -0.0003187700000000 ] - [ 0.0009761500000000, -0.0007171100000000, -0.0003332700000000 ] - [ -0.0000009600000000, 0.0009698200000000, -0.0003968500000000 ] - [ 0.0001548800000000, -0.0000383600000000, -0.0000118300000000 ] - [ 0.0000304700000000, 0.0006776500000000, 0.0001756300000000 ] - [ -0.0002400600000000, 0.0000504500000000, 0.0002581400000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000308300000000, 0.0000371600000000, 0.0000854700000000 ] - [ -0.0000226000000000, 0.0000151900000000, 0.0000056600000000 ] - [ 0.0002550500000000, 0.0003354000000000, -0.0001505000000000 ] - [ -0.0001047200000000, 0.0000088500000000, 0.0000507000000000 ] - [ -0.0001668200000000, -0.0000638900000000, -0.0002248600000000 ] - [ -0.0000141000000000, -0.0001396200000000, -0.0003487600000000 ] - [ -0.0000088000000000, 0.0000732900000000, 0.0000016100000000 ] - [ 0.0000208700000000, 0.0000495900000000, -0.0000250300000000 ] - [ -0.0006974200000000, 0.0061114900000000, -0.0647134700000000 ] - [ -0.0000919900000000, -0.0001310800000000, -0.0006060800000000 ] - [ -0.0000761100000000, -0.0000711100000000, -0.0000892400000000 ] - [ 0.0000589800000000, -0.0000230500000000, 0.0000003300000000 ] - [ 0.0029681700000000, -0.0026344800000000, 0.0024872400000000 ] - [ -0.0001693400000000, -0.0001618100000000, -0.0000296600000000 ] - [ -0.0000015100000000, -0.0000280800000000, 0.0000334800000000 ] - [ 0.0000657700000000, -0.0000772600000000, 0.0000374900000000 ] - [ 0.0009738300000000, 0.0014530600000000, 0.0027978700000000 ] - [ -0.0000170100000000, 0.0001797400000000, 0.0001029500000000 ] - [ 0.0000069800000000, -0.0001801500000000, 0.0000950300000000 ] - [ 0.0000388000000000, -0.0000445000000000, 0.0000153300000000 ] - [ -0.0033511600000000, -0.0003081600000000, 0.0007505000000000 ] - [ 0.0008405300000000, -0.0003333800000000, -0.0001533000000000 ] - [ -0.0000050400000000, -0.0001333900000000, -0.0000046800000000 ] - [ 0.0000128600000000, 0.0000005800000000, 0.0000126700000000 ] - [ -0.0077915900000000, -0.0003270800000000, 0.0002717300000000 ] - [ 0.0022177600000000, -0.0008997600000000, 0.0008377200000000 ] - [ -0.0000355300000000, -0.0000657500000000, -0.0000266900000000 ] - [ -0.0000114200000000, -0.0000457700000000, -0.0000242500000000 ] - [ 0.0015497500000000, 0.0040728800000000, 0.0175178800000000 ] - [ -0.0000091100000000, 0.0000552700000000, 0.0001308700000000 ] - [ 0.0000193800000000, -0.0003060200000000, 0.0000267200000000 ] - [ 0.0000379100000000, -0.0000549200000000, -0.0000008800000000 ] - [ -0.0010600400000000, -0.0001719100000000, 0.0000283600000000 ] - [ 0.0006778300000000, 0.0003339600000000, -0.0004605400000000 ] - [ -0.0001187400000000, -0.0002044800000000, -0.0001457900000000 ] - [ 0.0000446600000000, -0.0001125400000000, -0.0000459200000000 ] - [ 0.0000487500000000, 0.0002348200000000, -0.0021569300000000 ] - [ 0.0001036800000000, 0.0000519900000000, -0.0002133300000000 ] - [ 0.0000452000000000, -0.0004350200000000, -0.0000942300000000 ] - [ 0.0000549400000000, 0.0000344900000000, -0.0001128400000000 ] - [ -0.0000667600000000, 0.0000937800000000, 0.0001620200000000 ] - [ 0.0003252000000000, -0.0002894900000000, 0.0004038000000000 ] - [ 0.0003035200000000, -0.0002718800000000, 0.0004020800000000 ] - [ 0.0000048300000000, -0.0000743000000000, 0.0001619500000000 ] - [ 0.0038100900000000, -0.0048342300000000, 0.0024513000000000 ] - [ -0.0003139200000000, -0.0001168200000000, -0.0001897900000000 ] - [ -0.0000983300000000, 0.0002146100000000, -0.0000507600000000 ] - [ 0.0000561800000000, -0.0000932100000000, 0.0000520000000000 ] - [ -0.0000546100000000, 0.0002163300000000, -0.0004614500000000 ] - [ -0.0000460500000000, -0.0000016200000000, -0.0000465300000000 ] - [ 0.0013836300000000, 0.0021333300000000, 0.0000265200000000 ] - [ -0.0001145400000000, 0.0000631300000000, -0.0001451800000000 ] - [ -0.0000055400000000, 0.0002174300000000, 0.0001794700000000 ] - [ 0.0000342800000000, 0.0000049500000000, 0.0000127400000000 ] - [ -0.0008746400000000, -0.0017120400000000, 0.0009853500000000 ] - [ 0.0001839100000000, -0.0001727000000000, 0.0000990600000000 ] - [ -0.0004690700000000, -0.0017410400000000, 0.0000574700000000 ] - [ 0.0001080300000000, 0.0000087800000000, 0.0000442000000000 ] - [ -0.0001120900000000, -0.0000392500000000, 0.0000261400000000 ] - [ 0.0000624200000000, -0.0000250200000000, 0.0000979100000000 ] - [ 0.0001755400000000, 0.0005505100000000, -0.0001036600000000 ] - [ -0.0001936200000000, 0.0000879300000000, -0.0001177700000000 ] - [ 0.0000776900000000, -0.0002330100000000, -0.0000746900000000 ] - [ 0.0000277900000000, -0.0001323300000000, -0.0001899600000000 ] - [ 0.0002741200000000, 0.0025350900000000, 0.0027940400000000 ] - [ 0.0000270900000000, 0.0001039500000000, 0.0000956600000000 ] - [ -0.0000811500000000, -0.0003701600000000, 0.0001031900000000 ] - [ 0.0000462100000000, -0.0000819000000000, 0.0000155200000000 ] - [ -0.0018012500000000, 0.0000360600000000, 0.0017581300000000 ] - [ -0.0000900400000000, 0.0000868300000000, 0.0002402500000000 ] - [ -0.0000232700000000, -0.0000646900000000, 0.0000288600000000 ] - [ -0.0000010000000000, -0.0000180300000000, 0.0000048800000000 ] - [ -0.0000381100000000, -0.0006719800000000, 0.0001844500000000 ] - [ -0.0000646400000000, -0.0001791200000000, -0.0000618500000000 ] - [ 0.0000919600000000, 0.0009867000000000, -0.0002080800000000 ] - [ -0.0000471600000000, 0.0001411700000000, 0.0000064500000000 ] - [ -0.0004304300000000, -0.0000207500000000, 0.0050930800000000 ] - [ -0.0002498000000000, -0.0002238900000000, 0.0002453300000000 ] - [ 0.0002668300000000, 0.0000748100000000, 0.0005592500000000 ] - [ -0.0001234100000000, 0.0001081200000000, 0.0000688200000000 ] - [ -0.0055707400000000, -0.0032157100000000, 0.0152564300000000 ] - [ -0.0003400400000000, -0.0001068600000000, -0.0002559800000000 ] - [ -0.0000155600000000, 0.0001359300000000, -0.0000110400000000 ] - [ -0.0000860500000000, 0.0000844300000000, 0.0000055600000000 ] - [ -0.0005452500000000, -0.0030466200000000, 0.0056787900000000 ] - [ -0.0001607600000000, -0.0000693900000000, -0.0000067700000000 ] - [ 0.0001691800000000, 0.0001365100000000, 0.0000065400000000 ] - [ -0.0001050200000000, 0.0000702700000000, -0.0000197900000000 ] - [ 0.0073401400000000, 0.0021460800000000, 0.0056751400000000 ] - [ 0.0004180400000000, 0.0000378900000000, 0.0008422300000000 ] - [ -0.0000418000000000, 0.0001942000000000, 0.0000206800000000 ] - [ -0.0000228500000000, 0.0000413900000000, 0.0000268700000000 ] - [ 0.0008399400000000, -0.0005045800000000, 0.0038207400000000 ] - [ 0.0004086400000000, -0.0002416100000000, 0.0003533800000000 ] - [ -0.0000451800000000, 0.0000533900000000, 0.0000213600000000 ] - [ 0.0000617200000000, 0.0000739000000000, -0.0000418100000000 ] - [ 0.0004921000000000, -0.0005491300000000, -0.0011026100000000 ] - [ 0.0001887600000000, -0.0001052300000000, -0.0002028700000000 ] - [ 0.0002630400000000, 0.0003559900000000, -0.0001127900000000 ] - [ -0.0000397200000000, 0.0001439900000000, 0.0000373500000000 ] - [ 0.0002617300000000, 0.0006789800000000, 0.0003855400000000 ] - [ -0.0009142600000000, 0.0004078900000000, 0.0005155900000000 ] - [ -0.0000363000000000, -0.0000259100000000, -0.0001234100000000 ] - [ -0.0004011200000000, -0.0002147200000000, -0.0001340800000000 ] - [ 0.0000197800000000, -0.0000816200000000, 0.0000052100000000 ] - [ 0.0000996200000000, 0.0000366800000000, -0.0000423200000000 ] - [ -0.0007104200000000, 0.0008224800000000, 0.0004305000000000 ] - [ 0.0004254100000000, 0.0010761900000000, 0.0003835400000000 ] - [ 0.0002676600000000, 0.0005340500000000, -0.0008060300000000 ] - [ -0.0000621700000000, 0.0000056000000000, -0.0000708200000000 ] - [ -0.0002168600000000, -0.0012053000000000, -0.0008015300000000 ] - [ -0.0002210500000000, -0.0000597400000000, -0.0001064600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000283800000000, -0.0000435200000000, -0.0000818100000000 ] - [ 0.0000220200000000, -0.0000146100000000, -0.0000059800000000 ] - [ -0.0002628300000000, -0.0003248900000000, 0.0001570500000000 ] - [ 0.0001028000000000, -0.0000080700000000, -0.0000504000000000 ] - [ 0.0001710900000000, 0.0000646000000000, 0.0002245100000000 ] - [ 0.0000095400000000, 0.0001397400000000, 0.0003488800000000 ] - [ 0.0000085200000000, -0.0000730100000000, -0.0000015900000000 ] - [ -0.0000220800000000, -0.0000495300000000, 0.0000251600000000 ] - [ 0.0004317100000000, -0.0061751400000000, 0.0649920700000000 ] - [ 0.0001079500000000, 0.0001510500000000, 0.0005887500000000 ] - [ 0.0000857300000000, 0.0000892000000000, 0.0000708600000000 ] - [ -0.0000483900000000, 0.0000420400000000, -0.0000181900000000 ] - [ -0.0030196100000000, 0.0026634000000000, -0.0024702500000000 ] - [ 0.0001410700000000, 0.0001664600000000, 0.0000316400000000 ] - [ -0.0000278800000000, 0.0000332000000000, -0.0000303600000000 ] - [ -0.0000945100000000, 0.0000823800000000, -0.0000369000000000 ] - [ -0.0010272900000000, -0.0014531900000000, -0.0027838200000000 ] - [ -0.0000014100000000, -0.0001702200000000, -0.0000838300000000 ] - [ -0.0000269200000000, 0.0001897700000000, -0.0000770600000000 ] - [ -0.0000573300000000, 0.0000542900000000, 0.0000026700000000 ] - [ 0.0033786800000000, 0.0003067400000000, -0.0007643000000000 ] - [ -0.0008096500000000, 0.0003257500000000, 0.0001534500000000 ] - [ 0.0000333000000000, 0.0001273800000000, 0.0000038600000000 ] - [ 0.0000175600000000, -0.0000073300000000, -0.0000127400000000 ] - [ 0.0078091900000000, 0.0003489200000000, -0.0002314500000000 ] - [ -0.0022053300000000, 0.0009251100000000, -0.0008447400000000 ] - [ 0.0000420900000000, 0.0000949400000000, 0.0000263700000000 ] - [ 0.0000175700000000, 0.0000758000000000, 0.0000237400000000 ] - [ -0.0015649500000000, -0.0040071400000000, -0.0174111900000000 ] - [ 0.0000074100000000, -0.0000843700000000, -0.0001339500000000 ] - [ -0.0000244100000000, 0.0002734200000000, -0.0000280500000000 ] - [ -0.0000425700000000, 0.0000251300000000, -0.0000002700000000 ] - [ 0.0010995000000000, 0.0001534100000000, -0.0000219000000000 ] - [ -0.0006546700000000, -0.0003378300000000, 0.0004779900000000 ] - [ 0.0001441300000000, 0.0001970100000000, 0.0001619400000000 ] - [ -0.0000249300000000, 0.0001002800000000, 0.0000643100000000 ] - [ -0.0000445400000000, -0.0001751600000000, 0.0021431200000000 ] - [ -0.0001133900000000, -0.0000710900000000, 0.0001940900000000 ] - [ -0.0000585600000000, 0.0004207300000000, 0.0000736200000000 ] - [ -0.0000650600000000, -0.0000550600000000, 0.0000947400000000 ] - [ 0.0000743100000000, -0.0000761300000000, -0.0001811700000000 ] - [ -0.0003137200000000, 0.0003081900000000, -0.0004206500000000 ] - [ -0.0002948200000000, 0.0002923700000000, -0.0004224500000000 ] - [ 0.0000064900000000, 0.0000962100000000, -0.0001813400000000 ] - [ -0.0038231900000000, 0.0048330600000000, -0.0024604200000000 ] - [ 0.0002879300000000, 0.0001248600000000, 0.0001901100000000 ] - [ 0.0000708400000000, -0.0002110000000000, 0.0000495000000000 ] - [ -0.0000856600000000, 0.0000983700000000, -0.0000520600000000 ] - [ 0.0000351100000000, -0.0002075900000000, 0.0004770100000000 ] - [ 0.0000275200000000, 0.0000115700000000, 0.0000638000000000 ] - [ -0.0014380500000000, -0.0021467000000000, -0.0000236900000000 ] - [ 0.0001027500000000, -0.0000570800000000, 0.0001625400000000 ] - [ 0.0000368900000000, -0.0002257900000000, -0.0001729400000000 ] - [ -0.0000040900000000, -0.0000105300000000, -0.0000120600000000 ] - [ 0.0009060300000000, 0.0017365200000000, -0.0009712500000000 ] - [ -0.0001547500000000, 0.0001675900000000, -0.0000995600000000 ] - [ 0.0004608900000000, 0.0017423400000000, -0.0000597800000000 ] - [ -0.0001016100000000, 0.0000211500000000, -0.0000446300000000 ] - [ 0.0001143500000000, 0.0000697200000000, -0.0000285400000000 ] - [ -0.0000561100000000, 0.0000552100000000, -0.0000996500000000 ] - [ -0.0001812600000000, -0.0005769900000000, 0.0001053300000000 ] - [ 0.0001856600000000, -0.0001184000000000, 0.0001176200000000 ] - [ -0.0000842100000000, 0.0002029800000000, 0.0000748300000000 ] - [ -0.0000330800000000, 0.0001021300000000, 0.0001911800000000 ] - [ -0.0002445000000000, -0.0025819400000000, -0.0027872600000000 ] - [ -0.0000066500000000, -0.0001143400000000, -0.0000763700000000 ] - [ 0.0001001200000000, 0.0003614400000000, -0.0000837300000000 ] - [ -0.0000261700000000, 0.0000706100000000, 0.0000029800000000 ] - [ 0.0018169400000000, -0.0000494500000000, -0.0017976300000000 ] - [ 0.0000795600000000, -0.0001066000000000, -0.0002599400000000 ] - [ 0.0000131400000000, 0.0000446400000000, -0.0000474400000000 ] - [ -0.0000106500000000, -0.0000016300000000, -0.0000238900000000 ] - [ 0.0001026500000000, 0.0006354300000000, -0.0002230000000000 ] - [ 0.0001232800000000, 0.0001318900000000, 0.0000454100000000 ] - [ -0.0000295500000000, -0.0010371900000000, 0.0001917700000000 ] - [ 0.0001058700000000, -0.0001884700000000, -0.0000232600000000 ] - [ 0.0004861200000000, 0.0000673100000000, -0.0051084200000000 ] - [ 0.0002959500000000, 0.0002815000000000, -0.0002301800000000 ] - [ -0.0002211400000000, -0.0000147300000000, -0.0005506000000000 ] - [ 0.0001708700000000, -0.0000465600000000, -0.0000544300000000 ] - [ 0.0057587900000000, 0.0035253600000000, -0.0163978200000000 ] - [ 0.0002785000000000, 0.0001542000000000, 0.0002365300000000 ] - [ -0.0000416100000000, -0.0000888100000000, -0.0000069900000000 ] - [ 0.0000263000000000, -0.0000361000000000, -0.0000218300000000 ] - [ 0.0004474600000000, 0.0027202300000000, -0.0050900500000000 ] - [ 0.0001582900000000, 0.0000692900000000, 0.0000084100000000 ] - [ -0.0001682100000000, -0.0001357500000000, -0.0000053000000000 ] - [ 0.0001049200000000, -0.0000694400000000, 0.0000206500000000 ] - [ -0.0074788600000000, -0.0022066800000000, -0.0056394100000000 ] - [ -0.0004604500000000, -0.0000966900000000, -0.0008324400000000 ] - [ -0.0000040400000000, -0.0002540800000000, -0.0000055300000000 ] - [ -0.0000256900000000, -0.0000991100000000, -0.0000112500000000 ] - [ -0.0005836100000000, 0.0004983300000000, -0.0036820900000000 ] - [ -0.0003532300000000, 0.0001906900000000, -0.0003646200000000 ] - [ 0.0001041900000000, -0.0000998900000000, -0.0000367200000000 ] - [ -0.0000040700000000, -0.0001215000000000, 0.0000265900000000 ] - [ -0.0004266300000000, 0.0006032000000000, 0.0011435900000000 ] - [ -0.0001530100000000, 0.0001639500000000, 0.0002182800000000 ] - [ -0.0002118400000000, -0.0002914800000000, 0.0001285000000000 ] - [ 0.0000864300000000, -0.0000836100000000, -0.0000210900000000 ] - [ -0.0003268300000000, -0.0006382500000000, -0.0003921600000000 ] - [ 0.0008542100000000, -0.0003599700000000, -0.0005302200000000 ] - [ -0.0000227400000000, 0.0000828100000000, 0.0001107400000000 ] - [ 0.0003509100000000, 0.0002651100000000, 0.0001198700000000 ] - [ -0.0000197300000000, 0.0000820200000000, -0.0000070000000000 ] - [ -0.0001014300000000, -0.0000359400000000, 0.0000419500000000 ] - [ 0.0007139300000000, -0.0008222700000000, -0.0004378900000000 ] - [ -0.0004317300000000, -0.0010796400000000, -0.0003914300000000 ] - [ -0.0003200000000000, -0.0005836600000000, 0.0008245100000000 ] - [ 0.0000157900000000, -0.0000656500000000, 0.0000878600000000 ] - [ 0.0001611600000000, 0.0011279200000000, 0.0008349900000000 ] - [ 0.0001735800000000, 0.0000008600000000, 0.0001255400000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001308300000000, -0.0000249400000000, -0.0000522900000000 ] - [ -0.0001103900000000, 0.0000305600000000, 0.0000168200000000 ] - [ 0.0006426400000000, 0.0002866400000000, 0.0000453600000000 ] - [ -0.0005226700000000, -0.0000444600000000, 0.0000839400000000 ] - [ 0.0003105500000000, -0.0006293000000000, -0.0000447200000000 ] - [ -0.0003643800000000, 0.0001728600000000, 0.0000316200000000 ] - [ 0.0001838200000000, 0.0006329200000000, 0.0000546400000000 ] - [ -0.0001970400000000, -0.0001814500000000, 0.0000184700000000 ] - [ 0.0012961600000000, -0.0033266700000000, 0.0029969200000000 ] - [ 0.0010571500000000, 0.0003136100000000, -0.0001630700000000 ] - [ -0.0002159300000000, 0.0004450400000000, 0.0000038900000000 ] - [ 0.0003312600000000, -0.0002258700000000, 0.0000709400000000 ] - [ -0.0646503100000000, 0.0012909900000000, 0.0036906700000000 ] - [ 0.0012625000000000, 0.0000950000000000, -0.0001424300000000 ] - [ -0.0003029000000000, 0.0000429800000000, 0.0002510300000000 ] - [ 0.0002860700000000, -0.0001083400000000, 0.0000038600000000 ] - [ -0.0026252200000000, -0.0016354200000000, -0.0003108300000000 ] - [ 0.0004935500000000, 0.0001043700000000, -0.0000713300000000 ] - [ -0.0009265300000000, 0.0019287300000000, -0.0008979700000000 ] - [ 0.0003999400000000, -0.0000839200000000, -0.0000521800000000 ] - [ -0.0009530600000000, 0.0007312400000000, 0.0001645900000000 ] - [ 0.0007078800000000, -0.0001239500000000, 0.0000154600000000 ] - [ -0.0006379300000000, -0.0003778800000000, -0.0000040000000000 ] - [ 0.0004254700000000, -0.0000325900000000, 0.0000239700000000 ] - [ 0.0016540900000000, -0.0004048700000000, 0.0009049800000000 ] - [ 0.0009683300000000, 0.0030799500000000, -0.0008796400000000 ] - [ 0.0002483100000000, 0.0001743100000000, 0.0000222800000000 ] - [ -0.0000444500000000, -0.0006320500000000, -0.0000135000000000 ] - [ 0.0006099100000000, -0.0003658500000000, -0.0022873700000000 ] - [ 0.0013501900000000, 0.0004063100000000, 0.0001088600000000 ] - [ -0.0000314300000000, -0.0000298500000000, -0.0000195200000000 ] - [ 0.0001701300000000, -0.0001587500000000, -0.0000158400000000 ] - [ -0.0004652800000000, -0.0010683500000000, -0.0040153100000000 ] - [ 0.0006470300000000, 0.0001854200000000, 0.0003001100000000 ] - [ -0.0003018800000000, -0.0001203800000000, -0.0000599300000000 ] - [ 0.0002380900000000, -0.0000352200000000, 0.0000492600000000 ] - [ -0.0008281100000000, 0.0001775700000000, 0.0000114900000000 ] - [ 0.0003908300000000, 0.0000822500000000, -0.0000289200000000 ] - [ -0.0011525500000000, 0.0013703700000000, 0.0008783000000000 ] - [ 0.0008720400000000, -0.0001912600000000, -0.0001776200000000 ] - [ -0.0003753300000000, -0.0002320500000000, -0.0000930900000000 ] - [ 0.0003187700000000, -0.0000996900000000, 0.0000617300000000 ] - [ 0.0018479800000000, -0.0038894700000000, 0.0037998200000000 ] - [ 0.0009426800000000, 0.0003255600000000, -0.0003124900000000 ] - [ 0.0004658000000000, -0.0006624900000000, 0.0002479800000000 ] - [ 0.0000202100000000, 0.0004373400000000, -0.0000960100000000 ] - [ 0.0000166200000000, 0.0002708300000000, 0.0000161600000000 ] - [ 0.0004676400000000, -0.0007376800000000, 0.0002533900000000 ] - [ 0.0000850700000000, -0.0001195900000000, -0.0000309200000000 ] - [ -0.0001126000000000, 0.0000381200000000, 0.0000027000000000 ] - [ 0.0003184200000000, 0.0003043900000000, -0.0000460800000000 ] - [ 0.0005366600000000, -0.0000455000000000, -0.0017181300000000 ] - [ 0.0000910400000000, -0.0003241800000000, 0.0001011200000000 ] - [ 0.0000691300000000, 0.0000434700000000, 0.0000287600000000 ] - [ 0.0106004900000000, 0.0062225500000000, -0.0010067700000000 ] - [ 0.0054943100000000, -0.0015378800000000, 0.0017341800000000 ] - [ -0.0003548900000000, -0.0004066200000000, -0.0001896500000000 ] - [ 0.0003134300000000, 0.0001588100000000, 0.0000249200000000 ] - [ -0.0012081800000000, 0.0003594900000000, -0.0008960700000000 ] - [ 0.0010277700000000, 0.0000290000000000, 0.0002102300000000 ] - [ -0.0005023100000000, 0.0004034800000000, 0.0001744900000000 ] - [ 0.0004294400000000, -0.0001756400000000, -0.0000147500000000 ] - [ 0.0000158700000000, -0.0030892800000000, -0.0005123400000000 ] - [ 0.0007802000000000, 0.0006353100000000, 0.0000453900000000 ] - [ -0.0003754000000000, -0.0017132600000000, -0.0005576700000000 ] - [ 0.0004235500000000, 0.0004728500000000, 0.0002268800000000 ] - [ -0.0003640100000000, 0.0002687000000000, -0.0000935500000000 ] - [ 0.0004221200000000, -0.0005799500000000, 0.0001255900000000 ] - [ 0.0017013900000000, 0.0002187700000000, -0.0008365500000000 ] - [ 0.0022279900000000, 0.0016322000000000, 0.0033316500000000 ] - [ 0.0002404800000000, -0.0000841300000000, -0.0000065300000000 ] - [ -0.0002934300000000, -0.0001097000000000, 0.0000095000000000 ] - [ 0.0006866300000000, 0.0005534200000000, -0.0003800100000000 ] - [ -0.0005374300000000, -0.0000619900000000, 0.0000514100000000 ] - [ 0.0063814100000000, 0.0038207200000000, -0.0011039000000000 ] - [ -0.0017279500000000, 0.0003302300000000, -0.0000098000000000 ] - [ -0.0000948500000000, 0.0011804100000000, 0.0000889900000000 ] - [ -0.0003028600000000, -0.0008992300000000, 0.0000209900000000 ] - [ 0.0000145600000000, -0.0018612600000000, -0.0009401400000000 ] - [ -0.0009675100000000, 0.0009863300000000, 0.0004171400000000 ] - [ 0.0039999300000000, -0.0016122800000000, -0.0017323300000000 ] - [ -0.0015440800000000, -0.0010114900000000, -0.0000122000000000 ] - [ -0.0000736300000000, -0.0001177300000000, 0.0000245900000000 ] - [ -0.0002965500000000, 0.0004582700000000, -0.0000757700000000 ] - [ 0.0012221800000000, 0.0010906400000000, -0.0001653400000000 ] - [ -0.0006763000000000, -0.0004961800000000, 0.0000641300000000 ] - [ 0.0003415700000000, -0.0001581600000000, 0.0000032700000000 ] - [ -0.0007204300000000, 0.0003024200000000, -0.0000823300000000 ] - [ 0.0061318100000000, 0.0013931900000000, -0.0021175900000000 ] - [ -0.0014287800000000, -0.0000756600000000, -0.0000047500000000 ] - [ 0.0010984500000000, 0.0005020300000000, -0.0000283400000000 ] - [ -0.0005911700000000, -0.0000579100000000, -0.0000083700000000 ] - [ -0.0012822900000000, -0.0000718700000000, -0.0000973200000000 ] - [ -0.0001727000000000, -0.0011298800000000, -0.0003588200000000 ] - [ -0.0002336800000000, -0.0000891600000000, -0.0000409100000000 ] - [ 0.0002057200000000, 0.0004383600000000, 0.0001154800000000 ] - [ 0.0070210900000000, 0.0010381000000000, 0.0074082900000000 ] - [ -0.0015209500000000, 0.0000583000000000, 0.0000432000000000 ] - [ 0.0005222700000000, -0.0000142600000000, 0.0001718300000000 ] - [ -0.0003770600000000, 0.0001186600000000, -0.0000078600000000 ] - [ 0.0004943600000000, -0.0002855800000000, 0.0000832200000000 ] - [ -0.0006077600000000, 0.0002047700000000, 0.0000142300000000 ] - [ 0.0018529700000000, 0.0015789700000000, -0.0003819000000000 ] - [ -0.0009051600000000, -0.0002692700000000, 0.0000177000000000 ] - [ 0.0003875500000000, 0.0001893800000000, -0.0001519300000000 ] - [ -0.0003565200000000, 0.0001312200000000, 0.0000268100000000 ] - [ 0.0226118100000000, -0.0055931600000000, -0.0056351300000000 ] - [ -0.0026708200000000, 0.0000056800000000, -0.0004985700000000 ] - [ -0.0001603200000000, 0.0005114600000000, 0.0000845000000000 ] - [ 0.0000918200000000, -0.0002554700000000, 0.0000254700000000 ] - [ -0.0000129500000000, -0.0007732200000000, 0.0015548200000000 ] - [ -0.0014200200000000, 0.0001776800000000, -0.0008776200000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001308600000000, 0.0000258300000000, 0.0000519400000000 ] - [ 0.0001093000000000, -0.0000297500000000, -0.0000170900000000 ] - [ -0.0006433300000000, -0.0002853500000000, -0.0000227400000000 ] - [ 0.0005238900000000, 0.0000445800000000, -0.0000852100000000 ] - [ -0.0003143900000000, 0.0006336000000000, 0.0000456300000000 ] - [ 0.0003638000000000, -0.0001714300000000, -0.0000312000000000 ] - [ -0.0001856300000000, -0.0006331000000000, -0.0000545300000000 ] - [ 0.0001992000000000, 0.0001808600000000, -0.0000181000000000 ] - [ -0.0012860000000000, 0.0033257000000000, -0.0029904900000000 ] - [ -0.0010486000000000, -0.0002940000000000, 0.0001475900000000 ] - [ 0.0002220600000000, -0.0004260400000000, -0.0000219500000000 ] - [ -0.0003203000000000, 0.0002475000000000, -0.0000888900000000 ] - [ 0.0653558800000000, -0.0014723300000000, -0.0039552600000000 ] - [ -0.0012954300000000, -0.0000888200000000, 0.0001446600000000 ] - [ 0.0002776600000000, -0.0000401700000000, -0.0002511100000000 ] - [ -0.0003159000000000, 0.0001136100000000, -0.0000018800000000 ] - [ 0.0025944400000000, 0.0017349300000000, 0.0003651600000000 ] - [ -0.0005140700000000, -0.0000965200000000, 0.0000892600000000 ] - [ 0.0009166400000000, -0.0019444400000000, 0.0009268700000000 ] - [ -0.0004200000000000, 0.0000960800000000, 0.0000693600000000 ] - [ 0.0009861500000000, -0.0007282900000000, -0.0001618700000000 ] - [ -0.0006787200000000, 0.0001171400000000, -0.0000131800000000 ] - [ 0.0006713000000000, 0.0003697400000000, 0.0000062200000000 ] - [ -0.0003975900000000, 0.0000287500000000, -0.0000220100000000 ] - [ -0.0016394500000000, 0.0004305700000000, -0.0008973100000000 ] - [ -0.0009692500000000, -0.0030827700000000, 0.0008912000000000 ] - [ -0.0002453100000000, -0.0001446900000000, -0.0000245600000000 ] - [ 0.0000539600000000, 0.0006621800000000, 0.0000110600000000 ] - [ -0.0006169200000000, 0.0003373900000000, 0.0022685300000000 ] - [ -0.0013585900000000, -0.0004381500000000, -0.0001118100000000 ] - [ 0.0000222100000000, -0.0000026900000000, 0.0000176000000000 ] - [ -0.0001744400000000, 0.0001306000000000, 0.0000138200000000 ] - [ 0.0005226800000000, 0.0010585200000000, 0.0040641000000000 ] - [ -0.0006266700000000, -0.0001941800000000, -0.0002794400000000 ] - [ 0.0003237900000000, 0.0001089400000000, 0.0000795200000000 ] - [ -0.0002185700000000, 0.0000234600000000, -0.0000308700000000 ] - [ 0.0008139300000000, -0.0001981500000000, -0.0000307300000000 ] - [ -0.0004011000000000, -0.0001046800000000, 0.0000098400000000 ] - [ 0.0011387200000000, -0.0013963400000000, -0.0009021900000000 ] - [ -0.0008825700000000, 0.0001726700000000, 0.0001611500000000 ] - [ 0.0003877700000000, 0.0002521500000000, 0.0000764000000000 ] - [ -0.0003100000000000, 0.0001193400000000, -0.0000797800000000 ] - [ -0.0018171900000000, 0.0039269800000000, -0.0038330000000000 ] - [ -0.0009341700000000, -0.0003020700000000, 0.0002896500000000 ] - [ -0.0004965500000000, 0.0006666900000000, -0.0002460800000000 ] - [ -0.0000470700000000, -0.0004347700000000, 0.0000986700000000 ] - [ -0.0000507700000000, -0.0002640700000000, -0.0000139900000000 ] - [ -0.0004946700000000, 0.0007457100000000, -0.0002505900000000 ] - [ -0.0001073300000000, 0.0001271200000000, 0.0000493300000000 ] - [ 0.0000941500000000, -0.0000292500000000, 0.0000149500000000 ] - [ -0.0003472100000000, -0.0002935700000000, 0.0000627800000000 ] - [ -0.0005614800000000, 0.0000583400000000, 0.0017652600000000 ] - [ -0.0000633600000000, 0.0003153200000000, -0.0000990600000000 ] - [ -0.0000370000000000, -0.0000504200000000, -0.0000274000000000 ] - [ -0.0104285600000000, -0.0061288800000000, 0.0009826900000000 ] - [ -0.0055166100000000, 0.0015494300000000, -0.0017530500000000 ] - [ 0.0003560000000000, 0.0004377200000000, 0.0001890500000000 ] - [ -0.0003078100000000, -0.0001306200000000, -0.0000263000000000 ] - [ 0.0012063700000000, -0.0003437700000000, 0.0009095800000000 ] - [ -0.0010211200000000, 0.0000020600000000, -0.0002142000000000 ] - [ 0.0005039900000000, -0.0004319600000000, -0.0001769300000000 ] - [ -0.0004353800000000, 0.0001432900000000, 0.0000131000000000 ] - [ -0.0000023700000000, 0.0030731200000000, 0.0005062800000000 ] - [ -0.0007878700000000, -0.0006590300000000, -0.0000440900000000 ] - [ 0.0003877100000000, 0.0016818300000000, 0.0005698500000000 ] - [ -0.0004032600000000, -0.0004877000000000, -0.0002093600000000 ] - [ 0.0003720500000000, -0.0002876600000000, 0.0001126100000000 ] - [ -0.0003989000000000, 0.0005740300000000, -0.0001087200000000 ] - [ -0.0017075300000000, -0.0002335400000000, 0.0008138600000000 ] - [ -0.0022666800000000, -0.0016660400000000, -0.0033984700000000 ] - [ -0.0002532600000000, 0.0000619000000000, -0.0000112700000000 ] - [ 0.0002867900000000, 0.0000890500000000, -0.0000285300000000 ] - [ -0.0006253400000000, -0.0006093400000000, 0.0003674700000000 ] - [ 0.0005967500000000, 0.0000169600000000, -0.0000670400000000 ] - [ -0.0063750500000000, -0.0038484600000000, 0.0010922500000000 ] - [ 0.0017938600000000, -0.0003848700000000, -0.0000059000000000 ] - [ 0.0001453600000000, -0.0011159400000000, -0.0000751000000000 ] - [ 0.0003479900000000, 0.0009659400000000, -0.0000055000000000 ] - [ 0.0000466400000000, 0.0019111100000000, 0.0009504200000000 ] - [ 0.0010104400000000, -0.0009389100000000, -0.0004055900000000 ] - [ -0.0035587300000000, 0.0013677500000000, 0.0016139600000000 ] - [ 0.0014895000000000, 0.0010696900000000, -0.0000002300000000 ] - [ 0.0000181200000000, 0.0001703800000000, -0.0000377900000000 ] - [ 0.0002340300000000, -0.0004127600000000, 0.0000602100000000 ] - [ -0.0012103200000000, -0.0010898200000000, 0.0001554500000000 ] - [ 0.0006755300000000, 0.0004999600000000, -0.0000640400000000 ] - [ -0.0003353800000000, 0.0001675600000000, -0.0000044000000000 ] - [ 0.0007203600000000, -0.0003053600000000, 0.0000828300000000 ] - [ -0.0061825600000000, -0.0014664900000000, 0.0021376500000000 ] - [ 0.0013790200000000, 0.0000187200000000, 0.0000197900000000 ] - [ -0.0011498400000000, -0.0005590100000000, 0.0000470000000000 ] - [ 0.0005456400000000, -0.0000035300000000, 0.0000239000000000 ] - [ 0.0013469800000000, 0.0000207400000000, 0.0000812400000000 ] - [ 0.0002214800000000, 0.0010870200000000, 0.0003430700000000 ] - [ 0.0002973200000000, 0.0000426000000000, 0.0000246800000000 ] - [ -0.0001505000000000, -0.0004853300000000, -0.0001310400000000 ] - [ -0.0069247900000000, -0.0009706800000000, -0.0073946000000000 ] - [ 0.0015681500000000, 0.0000012400000000, -0.0000273000000000 ] - [ -0.0004775600000000, 0.0000804800000000, -0.0001605300000000 ] - [ 0.0004257200000000, -0.0000591000000000, 0.0000233300000000 ] - [ -0.0005551500000000, 0.0003319200000000, -0.0001001200000000 ] - [ 0.0005495900000000, -0.0001556800000000, -0.0000298200000000 ] - [ -0.0019252800000000, -0.0015284200000000, 0.0003662000000000 ] - [ 0.0008504000000000, 0.0003145800000000, -0.0000321800000000 ] - [ -0.0003943500000000, -0.0001886600000000, 0.0001540600000000 ] - [ 0.0003588000000000, -0.0001291100000000, -0.0000262800000000 ] - [ -0.0239585500000000, 0.0059447600000000, 0.0059560700000000 ] - [ 0.0026702700000000, -0.0000096300000000, 0.0004922500000000 ] - [ 0.0001156800000000, -0.0005662800000000, -0.0000668100000000 ] - [ -0.0001427800000000, 0.0001981700000000, -0.0000100500000000 ] - [ -0.0000136500000000, 0.0007107900000000, -0.0015313000000000 ] - [ 0.0013616200000000, -0.0002444800000000, 0.0008994400000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000913900000000, -0.0005686900000000, 0.0000135300000000 ] - [ 0.0000062500000000, -0.0001562300000000, -0.0000118200000000 ] - [ 0.0004328100000000, 0.0006871100000000, 0.0004248400000000 ] - [ 0.0000760500000000, 0.0002216600000000, -0.0000502200000000 ] - [ -0.0007802900000000, -0.0002133700000000, -0.0002091000000000 ] - [ 0.0002398700000000, -0.0000006400000000, -0.0000466100000000 ] - [ 0.0002887600000000, -0.0004188700000000, -0.0000231800000000 ] - [ -0.0002782000000000, -0.0001466200000000, 0.0000684900000000 ] - [ -0.0028760900000000, 0.0013480600000000, -0.0026558100000000 ] - [ 0.0005200800000000, -0.0002009800000000, -0.0001737700000000 ] - [ 0.0002391300000000, 0.0005920900000000, -0.0000395500000000 ] - [ -0.0001970700000000, 0.0002986300000000, -0.0000894800000000 ] - [ 0.0012143000000000, -0.0772049000000000, 0.0013348600000000 ] - [ 0.0000798900000000, -0.0004727300000000, -0.0000428200000000 ] - [ 0.0000265400000000, 0.0014452000000000, 0.0001334400000000 ] - [ -0.0001251900000000, 0.0003054600000000, -0.0000341500000000 ] - [ -0.0006779000000000, 0.0152021600000000, 0.0077442000000000 ] - [ 0.0000079600000000, -0.0000693600000000, 0.0000482700000000 ] - [ -0.0013415400000000, 0.0059474300000000, -0.0022170100000000 ] - [ -0.0001655100000000, 0.0001576800000000, 0.0000240200000000 ] - [ 0.0007423500000000, -0.0011204500000000, -0.0020038500000000 ] - [ -0.0001057500000000, -0.0000336500000000, -0.0000748100000000 ] - [ -0.0003621200000000, 0.0006968800000000, -0.0002015700000000 ] - [ -0.0000151300000000, 0.0001638200000000, 0.0000009000000000 ] - [ -0.0010447500000000, -0.0004884900000000, -0.0004304300000000 ] - [ 0.0021189500000000, 0.0000290300000000, -0.0002780400000000 ] - [ 0.0002136100000000, 0.0004482800000000, 0.0000818300000000 ] - [ -0.0001634400000000, 0.0007996700000000, -0.0000499800000000 ] - [ -0.0008648200000000, -0.0012155500000000, 0.0012206000000000 ] - [ 0.0001081400000000, -0.0003693900000000, 0.0001016800000000 ] - [ 0.0002927500000000, 0.0010118700000000, -0.0001210700000000 ] - [ -0.0000486900000000, 0.0002963100000000, -0.0000068800000000 ] - [ 0.0009717600000000, -0.0029921700000000, 0.0015498600000000 ] - [ -0.0000452600000000, -0.0005036800000000, 0.0000318600000000 ] - [ 0.0000968300000000, 0.0008162400000000, 0.0000013500000000 ] - [ -0.0000648000000000, 0.0003353800000000, 0.0000503000000000 ] - [ -0.0007641000000000, 0.0011396900000000, -0.0002293500000000 ] - [ 0.0000236700000000, 0.0000560300000000, -0.0000174400000000 ] - [ 0.0002381700000000, 0.0013627500000000, 0.0017305500000000 ] - [ -0.0002253000000000, -0.0000826300000000, 0.0001610000000000 ] - [ 0.0003820400000000, 0.0008358000000000, 0.0002029000000000 ] - [ -0.0002380900000000, 0.0003988000000000, -0.0001050900000000 ] - [ -0.0047286600000000, 0.0024820000000000, -0.0048629900000000 ] - [ 0.0003912100000000, -0.0003824900000000, -0.0001296700000000 ] - [ -0.0007573900000000, 0.0005329900000000, -0.0001714300000000 ] - [ 0.0002527500000000, 0.0000898300000000, -0.0000769700000000 ] - [ 0.0004238600000000, 0.0000861500000000, -0.0001121800000000 ] - [ -0.0006806800000000, 0.0005312800000000, -0.0003573800000000 ] - [ -0.0001709600000000, 0.0005779800000000, -0.0000503000000000 ] - [ 0.0001410600000000, 0.0005320300000000, -0.0000954800000000 ] - [ -0.0000379700000000, -0.0008019500000000, 0.0001239700000000 ] - [ -0.0001740700000000, -0.0007818700000000, 0.0004722000000000 ] - [ -0.0003040800000000, 0.0008332500000000, 0.0000858600000000 ] - [ 0.0000605000000000, 0.0003938300000000, 0.0000731600000000 ] - [ 0.0062039200000000, 0.0000644800000000, -0.0004327600000000 ] - [ -0.0015220600000000, 0.0002179900000000, -0.0006415900000000 ] - [ -0.0000993900000000, 0.0013695500000000, 0.0004039100000000 ] - [ 0.0000487100000000, 0.0001885900000000, 0.0000064000000000 ] - [ 0.0008489200000000, 0.0006221000000000, -0.0026582400000000 ] - [ -0.0002905400000000, -0.0000126500000000, -0.0002606400000000 ] - [ 0.0010414000000000, 0.0016321400000000, 0.0002092800000000 ] - [ -0.0002116800000000, 0.0002335300000000, 0.0000226100000000 ] - [ -0.0021363500000000, 0.0009567000000000, 0.0011869200000000 ] - [ 0.0001633100000000, -0.0000648400000000, 0.0000824400000000 ] - [ -0.0002085300000000, 0.0006200200000000, 0.0001894000000000 ] - [ 0.0000379300000000, -0.0000090700000000, 0.0000912400000000 ] - [ 0.0016348100000000, 0.0007585900000000, -0.0001828100000000 ] - [ -0.0002312700000000, 0.0002181500000000, 0.0000399900000000 ] - [ -0.0008481500000000, -0.0007674700000000, 0.0003184900000000 ] - [ 0.0012904800000000, -0.0010322000000000, 0.0003093800000000 ] - [ 0.0000285300000000, 0.0005215200000000, -0.0000140500000000 ] - [ -0.0001548000000000, 0.0005686300000000, 0.0001211200000000 ] - [ 0.0000647300000000, -0.0031780500000000, 0.0004948000000000 ] - [ 0.0001266700000000, -0.0002481400000000, -0.0000431000000000 ] - [ 0.0054226700000000, 0.0227064200000000, -0.0046027300000000 ] - [ 0.0002516400000000, 0.0000698800000000, -0.0000538400000000 ] - [ 0.0009258100000000, -0.0007988600000000, -0.0001548300000000 ] - [ -0.0006637700000000, -0.0004682200000000, 0.0000248600000000 ] - [ -0.0009802000000000, -0.0002798600000000, -0.0004408000000000 ] - [ 0.0010325800000000, -0.0000654400000000, -0.0001800700000000 ] - [ 0.0004920900000000, 0.0050764200000000, 0.0000021400000000 ] - [ -0.0005901700000000, 0.0006555200000000, -0.0002523100000000 ] - [ -0.0005419900000000, -0.0013383400000000, -0.0001305700000000 ] - [ 0.0001694900000000, -0.0005218700000000, 0.0000339000000000 ] - [ 0.0011152600000000, -0.0003204500000000, -0.0010663400000000 ] - [ -0.0001014700000000, -0.0000234200000000, 0.0000911000000000 ] - [ -0.0008304300000000, -0.0012331600000000, 0.0001833800000000 ] - [ 0.0003939000000000, -0.0003471900000000, -0.0000480300000000 ] - [ 0.0013243400000000, 0.0095966300000000, -0.0030197600000000 ] - [ 0.0002449100000000, 0.0002264900000000, 0.0000132800000000 ] - [ 0.0002033300000000, -0.0014766200000000, -0.0003955900000000 ] - [ -0.0000411100000000, -0.0003302700000000, 0.0000016600000000 ] - [ 0.0010835800000000, 0.0009666300000000, 0.0001758200000000 ] - [ -0.0006608600000000, 0.0008588600000000, 0.0003547500000000 ] - [ -0.0001818500000000, -0.0006753000000000, -0.0000250800000000 ] - [ 0.0002465900000000, -0.0009091800000000, -0.0000002200000000 ] - [ 0.0005043300000000, 0.0088934200000000, 0.0050682500000000 ] - [ 0.0002803200000000, 0.0004734300000000, 0.0000429000000000 ] - [ 0.0001487300000000, -0.0019837300000000, 0.0005280000000000 ] - [ 0.0000277800000000, -0.0003993000000000, 0.0000080600000000 ] - [ -0.0005362700000000, -0.0008418900000000, -0.0000123800000000 ] - [ 0.0002707300000000, -0.0003232300000000, -0.0000463700000000 ] - [ 0.0002904900000000, 0.0010335700000000, 0.0012672800000000 ] - [ -0.0000161300000000, 0.0003626500000000, 0.0001083000000000 ] - [ -0.0001055500000000, -0.0012195400000000, 0.0000802900000000 ] - [ 0.0001402100000000, -0.0005992700000000, -0.0000414300000000 ] - [ -0.0077800200000000, 0.0062360200000000, 0.0012186300000000 ] - [ -0.0004579500000000, 0.0011443000000000, -0.0000819400000000 ] - [ 0.0004196100000000, -0.0010682100000000, -0.0000817000000000 ] - [ -0.0003398800000000, -0.0005478000000000, 0.0000315300000000 ] - [ -0.0008758300000000, 0.0013634900000000, 0.0008394200000000 ] - [ 0.0014856200000000, 0.0010171600000000, 0.0006064200000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000922600000000, 0.0005682700000000, -0.0000129100000000 ] - [ -0.0000066800000000, 0.0001556200000000, 0.0000117800000000 ] - [ -0.0004347400000000, -0.0006898700000000, -0.0004330400000000 ] - [ -0.0000775500000000, -0.0002195700000000, 0.0000503800000000 ] - [ 0.0007773000000000, 0.0002059300000000, 0.0002065300000000 ] - [ -0.0002397200000000, -0.0000000500000000, 0.0000466500000000 ] - [ -0.0002861800000000, 0.0004210800000000, 0.0000233100000000 ] - [ 0.0002725100000000, 0.0001466000000000, -0.0000673000000000 ] - [ 0.0028934900000000, -0.0013151000000000, 0.0026421300000000 ] - [ -0.0005047800000000, 0.0002234200000000, 0.0001549000000000 ] - [ -0.0002275600000000, -0.0005689700000000, 0.0000220900000000 ] - [ 0.0002051900000000, -0.0002786000000000, 0.0000705400000000 ] - [ -0.0015344000000000, 0.0766806700000000, -0.0013462600000000 ] - [ -0.0001034900000000, 0.0004764700000000, 0.0000456100000000 ] - [ -0.0000562000000000, -0.0014322300000000, -0.0001318500000000 ] - [ 0.0000972200000000, -0.0002989200000000, 0.0000357300000000 ] - [ 0.0006568700000000, -0.0154158800000000, -0.0078582300000000 ] - [ -0.0000260300000000, 0.0000810900000000, -0.0000298100000000 ] - [ 0.0013010000000000, -0.0058697400000000, 0.0022060500000000 ] - [ 0.0001460600000000, -0.0001496800000000, -0.0000056000000000 ] - [ -0.0007179000000000, 0.0011497400000000, 0.0020357000000000 ] - [ 0.0001352100000000, 0.0000305300000000, 0.0000764200000000 ] - [ 0.0003852900000000, -0.0007028800000000, 0.0002021100000000 ] - [ 0.0000456700000000, -0.0001692100000000, 0.0000004400000000 ] - [ 0.0010456400000000, 0.0005174000000000, 0.0004279300000000 ] - [ -0.0021148300000000, 0.0000103000000000, 0.0002694000000000 ] - [ -0.0002056500000000, -0.0004169100000000, -0.0000820300000000 ] - [ 0.0001655300000000, -0.0007687500000000, 0.0000480500000000 ] - [ 0.0008309900000000, 0.0011994600000000, -0.0012003300000000 ] - [ -0.0001004700000000, 0.0003418000000000, -0.0001013000000000 ] - [ -0.0002932900000000, -0.0010366100000000, 0.0001183100000000 ] - [ 0.0000430100000000, -0.0003244900000000, 0.0000049700000000 ] - [ -0.0009205900000000, 0.0029589900000000, -0.0015642000000000 ] - [ 0.0000667000000000, 0.0004909200000000, -0.0000124100000000 ] - [ -0.0000792200000000, -0.0008231400000000, 0.0000174700000000 ] - [ 0.0000862500000000, -0.0003440800000000, -0.0000304700000000 ] - [ 0.0007558700000000, -0.0011574900000000, 0.0002142300000000 ] - [ -0.0000338000000000, -0.0000737700000000, -0.0000015600000000 ] - [ -0.0002460200000000, -0.0013685100000000, -0.0017176900000000 ] - [ 0.0002146200000000, 0.0000595400000000, -0.0001788400000000 ] - [ -0.0003779400000000, -0.0008127800000000, -0.0002226600000000 ] - [ 0.0002486200000000, -0.0003762100000000, 0.0000868200000000 ] - [ 0.0046938100000000, -0.0024589800000000, 0.0048047100000000 ] - [ -0.0003791600000000, 0.0003977200000000, 0.0001123900000000 ] - [ 0.0007263600000000, -0.0005244500000000, 0.0001723500000000 ] - [ -0.0002818100000000, -0.0000791200000000, 0.0000782100000000 ] - [ -0.0004477900000000, -0.0000827900000000, 0.0001123300000000 ] - [ 0.0006488600000000, -0.0005261600000000, 0.0003583400000000 ] - [ 0.0001536100000000, -0.0005649200000000, 0.0000677500000000 ] - [ -0.0001616800000000, -0.0005195100000000, 0.0001138600000000 ] - [ 0.0000196200000000, 0.0008059000000000, -0.0001029400000000 ] - [ 0.0001563500000000, 0.0007836400000000, -0.0004581900000000 ] - [ 0.0003350200000000, -0.0008343800000000, -0.0000840700000000 ] - [ -0.0000337300000000, -0.0003956100000000, -0.0000711100000000 ] - [ -0.0061469300000000, -0.0000937200000000, 0.0004355000000000 ] - [ 0.0015644100000000, -0.0002258800000000, 0.0006462900000000 ] - [ 0.0001092400000000, -0.0013397200000000, -0.0004107300000000 ] - [ -0.0000428200000000, -0.0001565300000000, -0.0000081000000000 ] - [ -0.0008468500000000, -0.0006049900000000, 0.0026298000000000 ] - [ 0.0002955300000000, 0.0000405000000000, 0.0002589200000000 ] - [ -0.0010489300000000, -0.0016610400000000, -0.0002149200000000 ] - [ 0.0002074100000000, -0.0002597800000000, -0.0000245700000000 ] - [ 0.0020978100000000, -0.0009806100000000, -0.0011736500000000 ] - [ -0.0001657300000000, 0.0000338400000000, -0.0000845700000000 ] - [ 0.0002271300000000, -0.0006213700000000, -0.0001676000000000 ] - [ -0.0000169500000000, 0.0000030100000000, -0.0000711700000000 ] - [ -0.0015901900000000, -0.0007592000000000, 0.0001962700000000 ] - [ 0.0002524100000000, -0.0002297600000000, -0.0000211500000000 ] - [ 0.0008376300000000, 0.0007456200000000, -0.0003401500000000 ] - [ -0.0012633700000000, 0.0010107400000000, -0.0003053900000000 ] - [ -0.0000365500000000, -0.0005377900000000, -0.0000059800000000 ] - [ 0.0001406100000000, -0.0005854200000000, -0.0001393800000000 ] - [ -0.0000014700000000, 0.0031239400000000, -0.0005112000000000 ] - [ -0.0000683000000000, 0.0001962400000000, 0.0000280900000000 ] - [ -0.0051130900000000, -0.0214744000000000, 0.0043476800000000 ] - [ -0.0001954300000000, -0.0001122400000000, 0.0000385900000000 ] - [ -0.0008778700000000, 0.0008495800000000, 0.0001700200000000 ] - [ 0.0007133600000000, 0.0005186600000000, -0.0000101300000000 ] - [ 0.0010155700000000, 0.0003442800000000, 0.0004529900000000 ] - [ -0.0009750400000000, 0.0001316200000000, 0.0001939800000000 ] - [ -0.0003650700000000, -0.0051263600000000, -0.0000304800000000 ] - [ 0.0005212300000000, -0.0006119500000000, 0.0002422300000000 ] - [ 0.0004774300000000, 0.0013772500000000, 0.0001130600000000 ] - [ -0.0002258100000000, 0.0005706300000000, -0.0000484300000000 ] - [ -0.0011207900000000, 0.0002997300000000, 0.0010747100000000 ] - [ 0.0000993700000000, 0.0000168800000000, -0.0000906400000000 ] - [ 0.0008242700000000, 0.0012321100000000, -0.0001801300000000 ] - [ -0.0003922100000000, 0.0003481500000000, 0.0000470100000000 ] - [ -0.0014949500000000, -0.0102830600000000, 0.0034350200000000 ] - [ -0.0002939900000000, -0.0002869600000000, 0.0000013900000000 ] - [ -0.0002453500000000, 0.0014093900000000, 0.0004039800000000 ] - [ -0.0000088300000000, 0.0002720300000000, 0.0000136900000000 ] - [ -0.0010162100000000, -0.0010143300000000, -0.0001927500000000 ] - [ 0.0007114400000000, -0.0009151200000000, -0.0003770700000000 ] - [ 0.0002370100000000, 0.0006255400000000, 0.0000105600000000 ] - [ -0.0001838100000000, 0.0008589200000000, -0.0000144900000000 ] - [ -0.0004314600000000, -0.0087496400000000, -0.0050471500000000 ] - [ -0.0002362400000000, -0.0004109600000000, -0.0000284000000000 ] - [ -0.0000962000000000, 0.0020328600000000, -0.0005071000000000 ] - [ 0.0000190300000000, 0.0004570700000000, 0.0000067400000000 ] - [ 0.0004808600000000, 0.0008812500000000, -0.0000022700000000 ] - [ -0.0003304800000000, 0.0003676100000000, 0.0000315800000000 ] - [ -0.0003472700000000, -0.0009525300000000, -0.0012783100000000 ] - [ -0.0000451800000000, -0.0003096300000000, -0.0001232800000000 ] - [ 0.0001084200000000, 0.0012149000000000, -0.0000817000000000 ] - [ -0.0001421400000000, 0.0005961300000000, 0.0000413800000000 ] - [ 0.0077220800000000, -0.0062411100000000, -0.0012000200000000 ] - [ 0.0004610800000000, -0.0011367600000000, 0.0000799000000000 ] - [ -0.0004715500000000, 0.0010028600000000, 0.0000953000000000 ] - [ 0.0002940700000000, 0.0004830700000000, -0.0000158500000000 ] - [ 0.0008258000000000, -0.0014080100000000, -0.0008214700000000 ] - [ -0.0015293200000000, -0.0010613000000000, -0.0005911200000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000269900000000, 0.0000771400000000, -0.0000681800000000 ] - [ 0.0000044500000000, 0.0000213700000000, -0.0000039400000000 ] - [ 0.0005404000000000, 0.0004410700000000, 0.0000264900000000 ] - [ 0.0000571100000000, -0.0000438800000000, -0.0000735700000000 ] - [ -0.0000841500000000, -0.0001463100000000, 0.0000764500000000 ] - [ 0.0000203000000000, -0.0000198200000000, -0.0000181300000000 ] - [ -0.0000354700000000, 0.0003020200000000, 0.0001932600000000 ] - [ 0.0000636100000000, 0.0000143700000000, -0.0000095400000000 ] - [ 0.0036105600000000, -0.0033671200000000, 0.0024689500000000 ] - [ -0.0003639900000000, -0.0000172700000000, -0.0000417600000000 ] - [ 0.0001613100000000, 0.0003366200000000, 0.0000219600000000 ] - [ 0.0000207900000000, -0.0000263000000000, 0.0000273900000000 ] - [ 0.0040808600000000, 0.0016316700000000, -0.0657265500000000 ] - [ -0.0001581000000000, -0.0000400600000000, -0.0000564000000000 ] - [ 0.0002378400000000, 0.0001313800000000, -0.0002211200000000 ] - [ -0.0000110900000000, -0.0000324800000000, 0.0000061800000000 ] - [ -0.0000785500000000, 0.0073293500000000, 0.0002754400000000 ] - [ -0.0000211500000000, 0.0000041900000000, -0.0000169900000000 ] - [ 0.0003877500000000, -0.0013392100000000, 0.0008517600000000 ] - [ 0.0000339800000000, -0.0000302900000000, -0.0000144300000000 ] - [ -0.0001519300000000, 0.0020002900000000, 0.0018585000000000 ] - [ 0.0000004900000000, 0.0000731900000000, -0.0000002100000000 ] - [ 0.0000184300000000, 0.0002007100000000, 0.0002803200000000 ] - [ -0.0000085100000000, -0.0000035500000000, 0.0000011100000000 ] - [ -0.0002095700000000, 0.0001915600000000, -0.0002540200000000 ] - [ -0.0011726500000000, -0.0004862500000000, 0.0002585800000000 ] - [ -0.0000207700000000, 0.0000000800000000, -0.0000498100000000 ] - [ -0.0000803600000000, 0.0000565600000000, 0.0000475800000000 ] - [ -0.0026279800000000, 0.0008832100000000, 0.0017357600000000 ] - [ 0.0004048100000000, 0.0001766800000000, 0.0001584000000000 ] - [ -0.0002619200000000, -0.0002258200000000, -0.0000404600000000 ] - [ 0.0000043400000000, -0.0000402300000000, 0.0000006300000000 ] - [ -0.0047605500000000, -0.0011360100000000, 0.0175363900000000 ] - [ -0.0000106700000000, -0.0000117500000000, 0.0000368100000000 ] - [ -0.0000426600000000, -0.0000348500000000, 0.0001416200000000 ] - [ 0.0000127200000000, -0.0000577400000000, 0.0000095500000000 ] - [ 0.0003481200000000, -0.0006363200000000, 0.0001653100000000 ] - [ -0.0000196900000000, -0.0000132700000000, 0.0000021200000000 ] - [ -0.0002549300000000, 0.0017091400000000, 0.0009694800000000 ] - [ -0.0000583800000000, 0.0000217500000000, 0.0000888400000000 ] - [ 0.0001292100000000, 0.0000091700000000, -0.0000590300000000 ] - [ 0.0000286000000000, -0.0000487800000000, 0.0000428000000000 ] - [ 0.0036879300000000, -0.0031307000000000, 0.0024509100000000 ] - [ -0.0000995400000000, 0.0000070500000000, -0.0001980800000000 ] - [ 0.0002398400000000, -0.0003560500000000, 0.0003615400000000 ] - [ -0.0000004900000000, -0.0001104700000000, 0.0001167100000000 ] - [ -0.0001111300000000, -0.0000749700000000, 0.0001162000000000 ] - [ 0.0002318800000000, -0.0001685000000000, 0.0003600600000000 ] - [ 0.0000434000000000, -0.0000702000000000, 0.0001081400000000 ] - [ -0.0000037600000000, -0.0000614400000000, 0.0000538300000000 ] - [ -0.0001820400000000, -0.0000306900000000, 0.0000358300000000 ] - [ 0.0001219300000000, 0.0000622200000000, 0.0000610400000000 ] - [ -0.0000854600000000, -0.0000886100000000, -0.0001309300000000 ] - [ -0.0000136000000000, -0.0000750400000000, -0.0000435100000000 ] - [ 0.0009858200000000, 0.0004220300000000, -0.0022402000000000 ] - [ -0.0017227500000000, 0.0006399900000000, -0.0009334400000000 ] - [ -0.0000990700000000, 0.0001242900000000, 0.0001574100000000 ] - [ 0.0000087900000000, -0.0000006400000000, 0.0000006300000000 ] - [ -0.0011997300000000, -0.0022475500000000, 0.0017319200000000 ] - [ 0.0001223200000000, -0.0000045700000000, -0.0000401800000000 ] - [ -0.0004348500000000, -0.0009186600000000, -0.0002547300000000 ] - [ 0.0000798400000000, -0.0000377200000000, -0.0000499000000000 ] - [ -0.0002701900000000, 0.0008628200000000, 0.0002595700000000 ] - [ -0.0000519900000000, -0.0000030500000000, 0.0000468500000000 ] - [ -0.0000487900000000, 0.0001164800000000, -0.0000939900000000 ] - [ 0.0000519300000000, -0.0000089000000000, -0.0000644500000000 ] - [ -0.0003309300000000, -0.0001792200000000, -0.0001065000000000 ] - [ 0.0002092900000000, 0.0000105000000000, -0.0001798300000000 ] - [ -0.0002079000000000, -0.0000793700000000, -0.0001600700000000 ] - [ 0.0024356700000000, 0.0004472700000000, 0.0007583600000000 ] - [ -0.0000356400000000, -0.0000735500000000, 0.0000030100000000 ] - [ 0.0000664800000000, 0.0000075700000000, -0.0000137900000000 ] - [ -0.0001521900000000, -0.0005019300000000, 0.0005843600000000 ] - [ 0.0000033100000000, -0.0000175200000000, 0.0000314400000000 ] - [ -0.0021286900000000, -0.0057206200000000, 0.0020518000000000 ] - [ 0.0003293900000000, -0.0002105800000000, 0.0000098800000000 ] - [ -0.0004109300000000, 0.0005708000000000, 0.0006136600000000 ] - [ 0.0002792300000000, 0.0003073400000000, -0.0000021100000000 ] - [ -0.0002878900000000, -0.0000814400000000, 0.0001442400000000 ] - [ 0.0002023200000000, -0.0002135100000000, -0.0001910100000000 ] - [ -0.0009682500000000, 0.0003615600000000, 0.0037542300000000 ] - [ -0.0001687800000000, 0.0000625700000000, 0.0005861700000000 ] - [ 0.0000694300000000, 0.0002265600000000, 0.0002366900000000 ] - [ -0.0000369800000000, 0.0001209500000000, 0.0000465200000000 ] - [ 0.0005569900000000, -0.0005752200000000, -0.0014001400000000 ] - [ 0.0000467300000000, -0.0001101600000000, -0.0000987600000000 ] - [ 0.0002682900000000, 0.0007761400000000, -0.0005691900000000 ] - [ -0.0001033200000000, 0.0000370300000000, -0.0000026100000000 ] - [ -0.0016723700000000, -0.0042410700000000, 0.0043833300000000 ] - [ 0.0000661700000000, -0.0000597400000000, 0.0000225400000000 ] - [ 0.0000805400000000, -0.0004364300000000, 0.0002806400000000 ] - [ -0.0000051000000000, -0.0000098600000000, 0.0000376900000000 ] - [ -0.0000984300000000, -0.0004477700000000, -0.0006869400000000 ] - [ 0.0007994700000000, 0.0002377700000000, -0.0007434800000000 ] - [ 0.0000518000000000, 0.0000901800000000, -0.0001173300000000 ] - [ 0.0000343700000000, 0.0001249900000000, -0.0001019300000000 ] - [ 0.0052628800000000, 0.0062157000000000, 0.0252283700000000 ] - [ -0.0000521900000000, 0.0000156600000000, 0.0000643900000000 ] - [ -0.0000294500000000, 0.0003083400000000, -0.0001856500000000 ] - [ 0.0000453600000000, 0.0000790700000000, -0.0000061100000000 ] - [ 0.0000205600000000, -0.0001638500000000, -0.0002068900000000 ] - [ -0.0001288800000000, 0.0000523700000000, 0.0000074400000000 ] - [ 0.0000217900000000, -0.0007453000000000, -0.0014303700000000 ] - [ 0.0000729800000000, -0.0000020300000000, -0.0000056500000000 ] - [ -0.0000496600000000, 0.0002344300000000, 0.0000373800000000 ] - [ 0.0000355400000000, 0.0000934500000000, 0.0000299100000000 ] - [ -0.0046797600000000, 0.0005704600000000, 0.0045184900000000 ] - [ -0.0000985100000000, -0.0000045400000000, -0.0000321900000000 ] - [ 0.0001727400000000, 0.0001251400000000, -0.0000953300000000 ] - [ -0.0000687000000000, 0.0000284800000000, -0.0000212800000000 ] - [ 0.0007938900000000, 0.0002024800000000, 0.0004368400000000 ] - [ -0.0012205500000000, -0.0001343700000000, 0.0000510700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000265500000000, -0.0000759900000000, 0.0000685500000000 ] - [ -0.0000050300000000, -0.0000206800000000, 0.0000040300000000 ] - [ -0.0004997800000000, -0.0004190700000000, 0.0000155500000000 ] - [ -0.0000574000000000, 0.0000440500000000, 0.0000740500000000 ] - [ 0.0000831100000000, 0.0001460000000000, -0.0000795600000000 ] - [ -0.0000208400000000, 0.0000196500000000, 0.0000181400000000 ] - [ 0.0000337700000000, -0.0003019500000000, -0.0001953500000000 ] - [ -0.0000633800000000, -0.0000130400000000, 0.0000095000000000 ] - [ -0.0035751800000000, 0.0033444700000000, -0.0024896300000000 ] - [ 0.0003760300000000, 0.0000362900000000, 0.0000182200000000 ] - [ -0.0001515600000000, -0.0003180900000000, -0.0000429400000000 ] - [ -0.0000111200000000, 0.0000448000000000, -0.0000483600000000 ] - [ -0.0035514700000000, -0.0010370400000000, 0.0669059000000000 ] - [ 0.0001293000000000, 0.0000478800000000, 0.0000578600000000 ] - [ -0.0002640900000000, -0.0001339200000000, 0.0002212200000000 ] - [ -0.0000166700000000, 0.0000372200000000, -0.0000052600000000 ] - [ 0.0000589400000000, -0.0073443500000000, -0.0002267700000000 ] - [ 0.0000021700000000, 0.0000056700000000, 0.0000372900000000 ] - [ -0.0003982600000000, 0.0013236700000000, -0.0008292700000000 ] - [ -0.0000531700000000, 0.0000390100000000, 0.0000346600000000 ] - [ 0.0001744100000000, -0.0020387900000000, -0.0018780400000000 ] - [ 0.0000287900000000, -0.0000777000000000, 0.0000008100000000 ] - [ 0.0000079400000000, -0.0002027900000000, -0.0002796600000000 ] - [ 0.0000372600000000, -0.0000025400000000, -0.0000004100000000 ] - [ 0.0002142000000000, -0.0001602600000000, 0.0002516800000000 ] - [ 0.0011876800000000, 0.0005323000000000, -0.0002687400000000 ] - [ 0.0000260900000000, 0.0000275500000000, 0.0000483900000000 ] - [ 0.0000862400000000, -0.0000333600000000, -0.0000480700000000 ] - [ 0.0026604900000000, -0.0009224100000000, -0.0017521400000000 ] - [ -0.0004094200000000, -0.0002016500000000, -0.0001570000000000 ] - [ 0.0002582700000000, 0.0001989000000000, 0.0000410900000000 ] - [ -0.0000099600000000, 0.0000112800000000, -0.0000017300000000 ] - [ 0.0046308800000000, 0.0011331500000000, -0.0173915100000000 ] - [ 0.0000302700000000, 0.0000026000000000, -0.0000167900000000 ] - [ 0.0000621200000000, 0.0000210400000000, -0.0001220000000000 ] - [ 0.0000069600000000, 0.0000467200000000, 0.0000113600000000 ] - [ -0.0003559700000000, 0.0006180500000000, -0.0001883600000000 ] - [ 0.0000093900000000, -0.0000054200000000, -0.0000239100000000 ] - [ 0.0002392600000000, -0.0017007500000000, -0.0009883000000000 ] - [ 0.0000481700000000, -0.0000402500000000, -0.0001111100000000 ] - [ -0.0001191300000000, 0.0000095300000000, 0.0000399400000000 ] - [ -0.0000186600000000, 0.0000672300000000, -0.0000627000000000 ] - [ -0.0037034500000000, 0.0031797900000000, -0.0024621600000000 ] - [ 0.0001067700000000, 0.0000113800000000, 0.0001806000000000 ] - [ -0.0002638300000000, 0.0003593200000000, -0.0003597100000000 ] - [ -0.0000303600000000, 0.0001137900000000, -0.0001158600000000 ] - [ 0.0000838000000000, 0.0000798000000000, -0.0001162400000000 ] - [ -0.0002620800000000, 0.0001749400000000, -0.0003612600000000 ] - [ -0.0000621400000000, 0.0000778700000000, -0.0000882600000000 ] - [ -0.0000162500000000, 0.0000698100000000, -0.0000340200000000 ] - [ 0.0001595100000000, 0.0000403500000000, -0.0000177800000000 ] - [ -0.0001396400000000, -0.0000510700000000, -0.0000550700000000 ] - [ 0.0001143300000000, 0.0000816300000000, 0.0001318100000000 ] - [ 0.0000422700000000, 0.0000692400000000, 0.0000446300000000 ] - [ -0.0010039700000000, -0.0004463200000000, 0.0022331900000000 ] - [ 0.0017641300000000, -0.0006476900000000, 0.0009439900000000 ] - [ 0.0001033300000000, -0.0000966700000000, -0.0001580700000000 ] - [ -0.0000032300000000, 0.0000287700000000, -0.0000015800000000 ] - [ 0.0012211400000000, 0.0023083100000000, -0.0017560300000000 ] - [ -0.0001175100000000, 0.0000326000000000, 0.0000413900000000 ] - [ 0.0004239100000000, 0.0008840000000000, 0.0002511700000000 ] - [ -0.0000835600000000, 0.0000096000000000, 0.0000481800000000 ] - [ 0.0002776800000000, -0.0009077600000000, -0.0002678100000000 ] - [ 0.0000462600000000, -0.0000271700000000, -0.0000487100000000 ] - [ 0.0000679600000000, -0.0001227600000000, 0.0001161200000000 ] - [ -0.0000335100000000, -0.0000014000000000, 0.0000862600000000 ] - [ 0.0003455300000000, 0.0001644200000000, 0.0001300800000000 ] - [ -0.0001912500000000, -0.0000222400000000, 0.0002022100000000 ] - [ 0.0001962300000000, 0.0000613700000000, 0.0001454100000000 ] - [ -0.0024679900000000, -0.0004639900000000, -0.0007577900000000 ] - [ 0.0000254100000000, 0.0000533900000000, -0.0000237600000000 ] - [ -0.0000764500000000, -0.0000265900000000, -0.0000067700000000 ] - [ 0.0002077400000000, 0.0004477600000000, -0.0005996400000000 ] - [ 0.0000538400000000, -0.0000342900000000, -0.0000443400000000 ] - [ 0.0021769000000000, 0.0056433500000000, -0.0020315400000000 ] - [ -0.0002733300000000, 0.0001602500000000, -0.0000227500000000 ] - [ 0.0004593700000000, -0.0005120400000000, -0.0005973300000000 ] - [ -0.0002269200000000, -0.0002541000000000, 0.0000152200000000 ] - [ 0.0003376700000000, 0.0001467100000000, -0.0001267800000000 ] - [ -0.0001571800000000, 0.0002716800000000, 0.0002068900000000 ] - [ 0.0009214900000000, -0.0003132900000000, -0.0037902000000000 ] - [ 0.0001134900000000, -0.0000129900000000, -0.0006021100000000 ] - [ -0.0001255800000000, -0.0001712900000000, -0.0002491800000000 ] - [ -0.0000213100000000, -0.0000681300000000, -0.0000593200000000 ] - [ -0.0005604300000000, 0.0005846700000000, 0.0013992200000000 ] - [ -0.0000453700000000, 0.0001084400000000, 0.0000982000000000 ] - [ -0.0002723000000000, -0.0007812500000000, 0.0005650900000000 ] - [ 0.0001041500000000, -0.0000354600000000, 0.0000019600000000 ] - [ 0.0015632900000000, 0.0039477000000000, -0.0042209500000000 ] - [ -0.0001184600000000, 0.0000004600000000, -0.0000095200000000 ] - [ -0.0001264300000000, 0.0003798700000000, -0.0002598900000000 ] - [ -0.0000460200000000, -0.0000457800000000, -0.0000247500000000 ] - [ 0.0001486300000000, 0.0003911700000000, 0.0006756400000000 ] - [ -0.0007225100000000, -0.0002842200000000, 0.0007445000000000 ] - [ 0.0000049000000000, -0.0001405800000000, 0.0001044500000000 ] - [ 0.0000246600000000, -0.0001756100000000, 0.0000898000000000 ] - [ -0.0055698300000000, -0.0064298100000000, -0.0266650600000000 ] - [ 0.0001034100000000, 0.0000385000000000, -0.0000535400000000 ] - [ 0.0000809800000000, -0.0002471300000000, 0.0001941100000000 ] - [ 0.0000064500000000, -0.0000203700000000, 0.0000188100000000 ] - [ -0.0000773200000000, 0.0002259600000000, 0.0001934800000000 ] - [ 0.0000697100000000, -0.0000003200000000, -0.0000199900000000 ] - [ -0.0000742400000000, 0.0007774600000000, 0.0014340100000000 ] - [ -0.0001307000000000, 0.0000548000000000, -0.0000076800000000 ] - [ 0.0000496600000000, -0.0002308500000000, -0.0000384200000000 ] - [ -0.0000355900000000, -0.0000918300000000, -0.0000300000000000 ] - [ 0.0046298900000000, -0.0005712700000000, -0.0045576300000000 ] - [ 0.0001044000000000, 0.0000006100000000, 0.0000319400000000 ] - [ -0.0002244500000000, -0.0001820800000000, 0.0001066300000000 ] - [ 0.0000180900000000, -0.0000848700000000, 0.0000331100000000 ] - [ -0.0008525100000000, -0.0002621200000000, -0.0004359400000000 ] - [ 0.0011746500000000, 0.0000765600000000, -0.0000413500000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010187800000000, -0.0006290900000000, 0.0008229300000000 ] - [ 0.0006638900000000, 0.0001744300000000, 0.0000222000000000 ] - [ -0.0002532200000000, 0.0000978700000000, 0.0000256700000000 ] - [ 0.0002435100000000, -0.0000948000000000, -0.0000314300000000 ] - [ 0.0004613400000000, -0.0020814000000000, 0.0004931400000000 ] - [ 0.0022476700000000, 0.0006081300000000, -0.0003870900000000 ] - [ -0.0001869800000000, 0.0003352600000000, -0.0001139900000000 ] - [ 0.0001013400000000, -0.0002249900000000, 0.0000420100000000 ] - [ 0.0011199400000000, -0.0006008800000000, -0.0000812600000000 ] - [ -0.0008493900000000, 0.0004812700000000, -0.0001041300000000 ] - [ 0.0008142000000000, 0.0001537300000000, 0.0000510900000000 ] - [ -0.0006450100000000, -0.0001898500000000, -0.0000874100000000 ] - [ 0.0006418700000000, 0.0000421200000000, -0.0001748700000000 ] - [ -0.0005787100000000, 0.0001003900000000, -0.0000238300000000 ] - [ 0.0064194100000000, 0.0052957600000000, -0.0021492400000000 ] - [ -0.0017693200000000, 0.0002265800000000, 0.0003024200000000 ] - [ 0.0048153600000000, -0.0068758800000000, 0.0021962000000000 ] - [ -0.0007821200000000, 0.0000340400000000, 0.0002347000000000 ] - [ 0.0007137400000000, -0.0004629400000000, 0.0000745700000000 ] - [ -0.0005982200000000, 0.0000404100000000, 0.0000806400000000 ] - [ 0.0018938000000000, 0.0003139100000000, -0.0000462900000000 ] - [ -0.0008655300000000, 0.0000107900000000, -0.0001007100000000 ] - [ 0.0005357600000000, -0.0005109900000000, -0.0000467500000000 ] - [ -0.0005662400000000, 0.0002981700000000, 0.0001006800000000 ] - [ -0.0008218600000000, -0.0011374500000000, -0.0005406400000000 ] - [ -0.0003067400000000, 0.0018891400000000, 0.0001115600000000 ] - [ -0.0004914500000000, 0.0009458600000000, -0.0002826600000000 ] - [ -0.0000959600000000, -0.0009478200000000, 0.0002384700000000 ] - [ 0.0010424200000000, -0.0002211500000000, -0.0001075200000000 ] - [ -0.0005180700000000, 0.0002143300000000, 0.0000554600000000 ] - [ 0.0013874700000000, 0.0007298700000000, 0.0002324400000000 ] - [ -0.0010381200000000, -0.0005505100000000, 0.0001521000000000 ] - [ 0.0004345200000000, 0.0003364100000000, 0.0001442800000000 ] - [ -0.0004604100000000, -0.0001623400000000, -0.0001033100000000 ] - [ 0.0010211100000000, -0.0006087800000000, 0.0005839700000000 ] - [ -0.0005983500000000, 0.0000613100000000, -0.0003119200000000 ] - [ 0.0078251600000000, 0.0022258100000000, 0.0056450900000000 ] - [ -0.0018576800000000, -0.0001103800000000, 0.0002992500000000 ] - [ 0.0004141600000000, 0.0000967300000000, -0.0000229300000000 ] - [ -0.0004473900000000, -0.0000561400000000, 0.0000456800000000 ] - [ 0.0063088300000000, 0.0016434300000000, 0.0005615100000000 ] - [ -0.0015199700000000, 0.0003043000000000, 0.0003718500000000 ] - [ 0.0002340300000000, 0.0001364900000000, -0.0000853500000000 ] - [ -0.0003333900000000, -0.0003406800000000, 0.0000225700000000 ] - [ -0.0002128400000000, -0.0006875500000000, 0.0007646700000000 ] - [ -0.0013243500000000, 0.0010517800000000, -0.0001181700000000 ] - [ 0.0001669400000000, 0.0002192700000000, 0.0000064700000000 ] - [ -0.0002779900000000, -0.0002059000000000, 0.0000251300000000 ] - [ -0.0007202700000000, 0.0006489500000000, -0.0011662800000000 ] - [ -0.0010106800000000, -0.0011504900000000, 0.0005675200000000 ] - [ -0.0000898700000000, -0.0002410000000000, -0.0000205900000000 ] - [ -0.0000028700000000, 0.0002624000000000, 0.0000459600000000 ] - [ 0.0040370400000000, 0.0003085500000000, 0.0009951700000000 ] - [ -0.0015003600000000, -0.0005567500000000, 0.0001424900000000 ] - [ -0.0000340700000000, -0.0005145800000000, -0.0000962700000000 ] - [ -0.0002528400000000, 0.0001943400000000, 0.0000091100000000 ] - [ 0.0087666300000000, -0.0009981600000000, -0.0063036700000000 ] - [ -0.0020101000000000, 0.0000600500000000, -0.0002796600000000 ] - [ 0.0004451900000000, -0.0000165400000000, 0.0000092200000000 ] - [ -0.0004245400000000, -0.0000761900000000, -0.0000508400000000 ] - [ 0.0096181400000000, -0.0013819300000000, -0.0039155900000000 ] - [ -0.0014481000000000, -0.0005443200000000, -0.0004118400000000 ] - [ 0.0002524600000000, 0.0000340600000000, -0.0000313600000000 ] - [ -0.0003037400000000, 0.0000156000000000, 0.0000164500000000 ] - [ 0.0023445400000000, -0.0018658200000000, 0.0000148400000000 ] - [ -0.0014427400000000, 0.0004407600000000, -0.0000346200000000 ] - [ 0.0002680900000000, 0.0006768900000000, 0.0002647900000000 ] - [ -0.0005285900000000, -0.0003226100000000, -0.0000666900000000 ] - [ -0.0004947700000000, -0.0011385400000000, 0.0003640600000000 ] - [ 0.0003193300000000, 0.0000551500000000, -0.0000031800000000 ] - [ -0.0010401600000000, 0.0012683400000000, 0.0008762000000000 ] - [ -0.0003546000000000, -0.0019944700000000, -0.0003017900000000 ] - [ -0.0606892200000000, -0.0042803000000000, 0.0049228200000000 ] - [ 0.0021819500000000, 0.0002362100000000, -0.0000644600000000 ] - [ -0.0008014500000000, 0.0001267300000000, -0.0001029800000000 ] - [ 0.0007399300000000, -0.0000816200000000, -0.0000021300000000 ] - [ 0.0072731000000000, 0.0042869700000000, 0.0092725600000000 ] - [ 0.0048818000000000, -0.0005184200000000, -0.0005123500000000 ] - [ -0.0002547800000000, -0.0001752900000000, 0.0001246400000000 ] - [ 0.0003340900000000, 0.0001842400000000, -0.0000244000000000 ] - [ -0.0024038600000000, 0.0042926600000000, 0.0004565400000000 ] - [ 0.0009612400000000, -0.0007949900000000, 0.0002066600000000 ] - [ -0.0029476800000000, -0.0043999600000000, -0.0004521400000000 ] - [ 0.0012171200000000, 0.0006349200000000, -0.0002654300000000 ] - [ -0.0025271900000000, 0.0019609400000000, -0.0028750900000000 ] - [ 0.0016590700000000, -0.0004866400000000, 0.0001595100000000 ] - [ -0.0008989600000000, -0.0002311800000000, 0.0001181700000000 ] - [ 0.0007963900000000, 0.0001666400000000, 0.0000062300000000 ] - [ -0.0033980800000000, -0.0042623000000000, -0.0022757900000000 ] - [ 0.0014919900000000, 0.0001755400000000, 0.0000993800000000 ] - [ -0.0004111100000000, 0.0005256300000000, 0.0000570700000000 ] - [ 0.0009852600000000, -0.0001838400000000, 0.0000181600000000 ] - [ 0.0001968900000000, 0.0008470200000000, -0.0000019200000000 ] - [ -0.0000585800000000, -0.0011140100000000, -0.0003972200000000 ] - [ -0.0000619700000000, -0.0012105700000000, -0.0001391400000000 ] - [ 0.0002009700000000, 0.0010813400000000, 0.0003879900000000 ] - [ -0.0003491700000000, -0.0003510300000000, -0.0000846100000000 ] - [ 0.0010955100000000, 0.0000788500000000, 0.0000170600000000 ] - [ -0.0033472500000000, 0.0027312900000000, 0.0017046400000000 ] - [ 0.0016831400000000, -0.0000524700000000, -0.0002393100000000 ] - [ -0.0054104000000000, -0.0002058700000000, 0.0004076500000000 ] - [ 0.0017439700000000, 0.0002482900000000, -0.0000626500000000 ] - [ -0.0004662100000000, 0.0001059700000000, -0.0000213900000000 ] - [ 0.0003987200000000, -0.0000392900000000, -0.0000395900000000 ] - [ 0.0068979400000000, 0.0097919800000000, -0.0033472600000000 ] - [ 0.0046236600000000, -0.0009070100000000, 0.0005282500000000 ] - [ -0.0004162200000000, -0.0008019500000000, 0.0001434900000000 ] - [ 0.0005902200000000, 0.0005183700000000, 0.0001120800000000 ] - [ 0.0041478100000000, -0.0027410800000000, -0.0075921400000000 ] - [ 0.0050039500000000, 0.0003399800000000, 0.0004815500000000 ] - [ -0.0003229100000000, 0.0000503800000000, -0.0001204300000000 ] - [ 0.0001787700000000, -0.0000778700000000, -0.0000147000000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010110700000000, 0.0006413900000000, -0.0008153100000000 ] - [ -0.0006648000000000, -0.0001741000000000, -0.0000217700000000 ] - [ 0.0002523700000000, -0.0000971400000000, -0.0000261900000000 ] - [ -0.0002442700000000, 0.0000949300000000, 0.0000302000000000 ] - [ -0.0004532300000000, 0.0020954600000000, -0.0004970600000000 ] - [ -0.0022625800000000, -0.0006131400000000, 0.0003907800000000 ] - [ 0.0001895300000000, -0.0003356000000000, 0.0001154500000000 ] - [ -0.0001005900000000, 0.0002234100000000, -0.0000417200000000 ] - [ -0.0011040300000000, 0.0006197300000000, 0.0000615500000000 ] - [ 0.0008598300000000, -0.0004610700000000, 0.0000854400000000 ] - [ -0.0007998300000000, -0.0001310900000000, -0.0000687000000000 ] - [ 0.0006556200000000, 0.0002111900000000, 0.0000677800000000 ] - [ -0.0006727900000000, -0.0000250900000000, 0.0001843100000000 ] - [ 0.0005529500000000, -0.0000955300000000, 0.0000264400000000 ] - [ -0.0063391200000000, -0.0052363300000000, 0.0021558100000000 ] - [ 0.0017494700000000, -0.0002213100000000, -0.0003008200000000 ] - [ -0.0047169400000000, 0.0068298800000000, -0.0021582200000000 ] - [ 0.0007632700000000, -0.0000255800000000, -0.0002152500000000 ] - [ -0.0007346400000000, 0.0004585000000000, -0.0000617100000000 ] - [ 0.0005771700000000, -0.0000298100000000, -0.0000620600000000 ] - [ -0.0018823200000000, -0.0003227500000000, 0.0000493300000000 ] - [ 0.0008925100000000, -0.0000174800000000, 0.0001023600000000 ] - [ -0.0005109300000000, 0.0005068600000000, 0.0000504700000000 ] - [ 0.0005937500000000, -0.0003025500000000, -0.0000982000000000 ] - [ 0.0008257600000000, 0.0011615500000000, 0.0005428300000000 ] - [ 0.0003167300000000, -0.0018802300000000, -0.0001161200000000 ] - [ 0.0004946200000000, -0.0009161300000000, 0.0002791300000000 ] - [ 0.0001003500000000, 0.0009800300000000, -0.0002463700000000 ] - [ -0.0010356700000000, 0.0001981200000000, 0.0001042400000000 ] - [ 0.0005131100000000, -0.0002420000000000, -0.0000577000000000 ] - [ -0.0013834800000000, -0.0007568300000000, -0.0002315100000000 ] - [ 0.0010334400000000, 0.0005242200000000, -0.0001542600000000 ] - [ -0.0004160700000000, -0.0003472600000000, -0.0001264700000000 ] - [ 0.0004817000000000, 0.0001513700000000, 0.0001221600000000 ] - [ -0.0010180100000000, 0.0005946800000000, -0.0005704700000000 ] - [ 0.0006184100000000, -0.0000724000000000, 0.0003333400000000 ] - [ -0.0079114800000000, -0.0022308900000000, -0.0056771500000000 ] - [ 0.0018363600000000, 0.0000883900000000, -0.0003174700000000 ] - [ -0.0004248000000000, -0.0001160900000000, 0.0000045800000000 ] - [ 0.0004367200000000, 0.0000366200000000, -0.0000648200000000 ] - [ -0.0068585000000000, -0.0017516100000000, -0.0008627300000000 ] - [ 0.0015292400000000, -0.0002879200000000, -0.0003884500000000 ] - [ -0.0002279600000000, -0.0001165800000000, 0.0000661700000000 ] - [ 0.0003467000000000, 0.0003633100000000, -0.0000413100000000 ] - [ 0.0001785900000000, 0.0006838500000000, -0.0007579300000000 ] - [ 0.0013020200000000, -0.0010483200000000, 0.0001282400000000 ] - [ -0.0001921400000000, -0.0002118700000000, -0.0000039000000000 ] - [ 0.0002506000000000, 0.0002118700000000, -0.0000223400000000 ] - [ 0.0006978800000000, -0.0006323300000000, 0.0011648600000000 ] - [ 0.0009941700000000, 0.0011607000000000, -0.0005519100000000 ] - [ 0.0000702600000000, 0.0002508500000000, 0.0000384700000000 ] - [ -0.0000175700000000, -0.0002543600000000, -0.0000274400000000 ] - [ -0.0035190100000000, -0.0005439400000000, -0.0008964700000000 ] - [ 0.0015356900000000, 0.0005554200000000, -0.0001405800000000 ] - [ 0.0000600200000000, 0.0005057400000000, 0.0000982500000000 ] - [ 0.0002805000000000, -0.0002000100000000, -0.0000070500000000 ] - [ -0.0088757100000000, 0.0010130800000000, 0.0063361500000000 ] - [ 0.0020060900000000, -0.0000318300000000, 0.0002767000000000 ] - [ -0.0004398500000000, 0.0000430800000000, -0.0000127700000000 ] - [ 0.0004308500000000, 0.0001040700000000, 0.0000490400000000 ] - [ -0.0102611900000000, 0.0014767100000000, 0.0042778300000000 ] - [ 0.0014382100000000, 0.0005140500000000, 0.0004051400000000 ] - [ -0.0002611000000000, -0.0000630000000000, 0.0000289500000000 ] - [ 0.0002995200000000, -0.0000415400000000, -0.0000189500000000 ] - [ -0.0019201500000000, 0.0020329000000000, -0.0000731300000000 ] - [ 0.0014724200000000, -0.0004515500000000, 0.0000530800000000 ] - [ -0.0002480900000000, -0.0006820700000000, -0.0002425300000000 ] - [ 0.0005501500000000, 0.0003130200000000, 0.0000861200000000 ] - [ 0.0004843500000000, 0.0011291400000000, -0.0003862700000000 ] - [ -0.0003317400000000, -0.0000782600000000, -0.0000146100000000 ] - [ 0.0010212000000000, -0.0012822500000000, -0.0008905900000000 ] - [ 0.0003533800000000, 0.0019983100000000, 0.0002886900000000 ] - [ 0.0608979500000000, 0.0043666300000000, -0.0051368100000000 ] - [ -0.0021260700000000, -0.0002889300000000, 0.0000505400000000 ] - [ 0.0008582400000000, -0.0001760800000000, 0.0000875100000000 ] - [ -0.0006840700000000, 0.0000304000000000, -0.0000120800000000 ] - [ -0.0070942900000000, -0.0041711900000000, -0.0091375100000000 ] - [ -0.0048439700000000, 0.0005829300000000, 0.0005372300000000 ] - [ 0.0003027400000000, 0.0002326800000000, -0.0001106600000000 ] - [ -0.0002823200000000, -0.0001263400000000, 0.0000383200000000 ] - [ 0.0023409000000000, -0.0042225500000000, -0.0004767900000000 ] - [ -0.0010229300000000, 0.0008484400000000, -0.0002207900000000 ] - [ 0.0028765400000000, 0.0044309800000000, 0.0004379100000000 ] - [ -0.0012768500000000, -0.0005847500000000, 0.0002535000000000 ] - [ 0.0024737100000000, -0.0019811700000000, 0.0028625800000000 ] - [ -0.0016608800000000, 0.0004859000000000, -0.0001615700000000 ] - [ 0.0008955500000000, 0.0002312100000000, -0.0001148500000000 ] - [ -0.0007968600000000, -0.0001671600000000, -0.0000066600000000 ] - [ 0.0033924700000000, 0.0041954100000000, 0.0022721000000000 ] - [ -0.0015428100000000, -0.0002324300000000, -0.0000855000000000 ] - [ 0.0003691200000000, -0.0005756000000000, -0.0000522000000000 ] - [ -0.0010352500000000, 0.0001265400000000, -0.0000040400000000 ] - [ -0.0001423000000000, -0.0008888000000000, -0.0000096600000000 ] - [ 0.0001196100000000, 0.0010647200000000, 0.0003849600000000 ] - [ 0.0001164300000000, 0.0011524300000000, 0.0001236800000000 ] - [ -0.0001382500000000, -0.0011310100000000, -0.0004066200000000 ] - [ 0.0004121700000000, 0.0004016900000000, 0.0001047400000000 ] - [ -0.0010494000000000, -0.0000194800000000, -0.0000031900000000 ] - [ 0.0034399000000000, -0.0026611400000000, -0.0016755200000000 ] - [ -0.0016302700000000, 0.0001118100000000, 0.0002533900000000 ] - [ 0.0053762000000000, 0.0002555500000000, -0.0004258500000000 ] - [ -0.0017999900000000, -0.0001984400000000, 0.0000497900000000 ] - [ 0.0004111000000000, -0.0000557700000000, 0.0000076400000000 ] - [ -0.0004579900000000, 0.0000887900000000, 0.0000267200000000 ] - [ -0.0070148400000000, -0.0099038100000000, 0.0034028300000000 ] - [ -0.0045945000000000, 0.0008981800000000, -0.0005219500000000 ] - [ 0.0004233900000000, 0.0008087400000000, -0.0001443200000000 ] - [ -0.0005906100000000, -0.0005188600000000, -0.0001138700000000 ] - [ -0.0041200400000000, 0.0026520800000000, 0.0075084300000000 ] - [ -0.0050743500000000, -0.0004124900000000, -0.0004795700000000 ] - [ 0.0002726900000000, -0.0001141600000000, 0.0001343900000000 ] - [ -0.0002278500000000, 0.0000204200000000, 0.0000281700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004389900000000, -0.0010866200000000, -0.0013971500000000 ] - [ 0.0000405700000000, -0.0001296700000000, -0.0000092200000000 ] - [ 0.0000639400000000, 0.0005513200000000, 0.0000140800000000 ] - [ -0.0000516000000000, 0.0001382500000000, -0.0000164200000000 ] - [ -0.0020448500000000, -0.0012461600000000, -0.0007227300000000 ] - [ 0.0015383000000000, -0.0000124000000000, -0.0002942800000000 ] - [ 0.0003251900000000, 0.0005759200000000, 0.0001075300000000 ] - [ -0.0001571200000000, 0.0002738900000000, 0.0000228600000000 ] - [ -0.0008258000000000, 0.0004068000000000, -0.0006650500000000 ] - [ 0.0002774900000000, 0.0001464800000000, -0.0001655800000000 ] - [ 0.0012262700000000, -0.0015821000000000, 0.0009978100000000 ] - [ -0.0003539100000000, -0.0001830100000000, 0.0001549800000000 ] - [ 0.0005711000000000, -0.0031559800000000, -0.0004731200000000 ] - [ -0.0000523600000000, -0.0002170300000000, 0.0000093500000000 ] - [ 0.0037128900000000, 0.0214468900000000, -0.0055195000000000 ] - [ 0.0003476300000000, 0.0000941900000000, -0.0001848300000000 ] - [ -0.0059176100000000, 0.0241094800000000, -0.0076404300000000 ] - [ 0.0000667600000000, 0.0003800600000000, 0.0000282100000000 ] - [ 0.0000884500000000, -0.0031059500000000, -0.0004307300000000 ] - [ -0.0000234500000000, -0.0003000600000000, 0.0000080700000000 ] - [ 0.0015699500000000, 0.0009974400000000, 0.0007682500000000 ] - [ -0.0002779600000000, 0.0003332700000000, 0.0000291400000000 ] - [ -0.0002944700000000, -0.0008644800000000, 0.0001972800000000 ] - [ 0.0001945900000000, -0.0003502200000000, -0.0000259400000000 ] - [ -0.0008976800000000, -0.0001042700000000, -0.0004347600000000 ] - [ 0.0010055300000000, -0.0000019400000000, -0.0003167800000000 ] - [ 0.0006910800000000, -0.0003147000000000, 0.0002516400000000 ] - [ -0.0009977500000000, -0.0009748700000000, 0.0001786200000000 ] - [ -0.0015173700000000, -0.0014073400000000, 0.0011997600000000 ] - [ 0.0003146100000000, 0.0001054700000000, 0.0000427000000000 ] - [ 0.0008442800000000, -0.0000190900000000, -0.0008242700000000 ] - [ -0.0004475400000000, -0.0001528200000000, -0.0001987500000000 ] - [ 0.0003327100000000, -0.0009834300000000, 0.0001773600000000 ] - [ -0.0001799500000000, -0.0003291300000000, -0.0000529400000000 ] - [ -0.0008219000000000, 0.0015792600000000, 0.0004650800000000 ] - [ 0.0002070300000000, 0.0003392900000000, 0.0002474200000000 ] - [ 0.0009401900000000, 0.0046429300000000, 0.0033509700000000 ] - [ -0.0000370500000000, 0.0004027300000000, 0.0001226400000000 ] - [ 0.0001553500000000, -0.0011371700000000, -0.0001220000000000 ] - [ 0.0000441400000000, -0.0003582900000000, -0.0000703600000000 ] - [ -0.0002063500000000, 0.0035516800000000, -0.0005178300000000 ] - [ -0.0001434500000000, 0.0013307800000000, -0.0002247500000000 ] - [ 0.0002212100000000, -0.0010916200000000, 0.0000684400000000 ] - [ -0.0000457200000000, -0.0004937500000000, 0.0000880700000000 ] - [ -0.0011234400000000, 0.0008936700000000, 0.0002612100000000 ] - [ -0.0000611600000000, 0.0009986200000000, -0.0004162000000000 ] - [ 0.0004467000000000, -0.0008790500000000, 0.0001507600000000 ] - [ -0.0000782700000000, -0.0006466200000000, 0.0001165800000000 ] - [ 0.0000398300000000, 0.0006777600000000, 0.0001988300000000 ] - [ 0.0000100200000000, 0.0010139100000000, -0.0002866800000000 ] - [ -0.0002281300000000, -0.0007833000000000, 0.0002069700000000 ] - [ 0.0001686500000000, -0.0005794100000000, 0.0000483300000000 ] - [ -0.0013832700000000, 0.0050348800000000, -0.0003224300000000 ] - [ -0.0010237600000000, 0.0006266900000000, -0.0000361400000000 ] - [ -0.0001319100000000, -0.0013624200000000, -0.0001980100000000 ] - [ 0.0004506800000000, -0.0005507900000000, -0.0000938000000000 ] - [ -0.0004790900000000, 0.0070162300000000, 0.0054544100000000 ] - [ -0.0001206200000000, 0.0005149500000000, -0.0000569100000000 ] - [ -0.0002546700000000, -0.0015308000000000, -0.0000785100000000 ] - [ 0.0000012600000000, -0.0003873300000000, 0.0000188200000000 ] - [ -0.0014293400000000, 0.0061453700000000, 0.0016316400000000 ] - [ -0.0002285400000000, 0.0011106700000000, -0.0001047100000000 ] - [ -0.0002728300000000, -0.0014173500000000, -0.0000946000000000 ] - [ 0.0000115600000000, -0.0005820000000000, -0.0000211100000000 ] - [ -0.0002027200000000, 0.0043097800000000, -0.0004664400000000 ] - [ -0.0002352900000000, 0.0006231700000000, 0.0002542000000000 ] - [ 0.0002049300000000, -0.0014430200000000, -0.0002624600000000 ] - [ -0.0000232000000000, -0.0005361600000000, -0.0001372500000000 ] - [ -0.0007291900000000, -0.0007566200000000, 0.0002289200000000 ] - [ 0.0014740600000000, -0.0014911800000000, 0.0000475500000000 ] - [ 0.0007838200000000, -0.0000669300000000, -0.0003955600000000 ] - [ -0.0012951200000000, 0.0002518000000000, -0.0006635500000000 ] - [ -0.0041593900000000, -0.0862342400000000, -0.0061824900000000 ] - [ 0.0002916400000000, -0.0008011400000000, -0.0000547600000000 ] - [ 0.0001802500000000, 0.0031575600000000, -0.0002675600000000 ] - [ -0.0000270300000000, 0.0005249800000000, 0.0000174300000000 ] - [ 0.0040053300000000, -0.0033755900000000, 0.0022371000000000 ] - [ -0.0008665700000000, -0.0003598200000000, 0.0001540300000000 ] - [ -0.0003204100000000, 0.0015470900000000, 0.0001991400000000 ] - [ 0.0002409200000000, 0.0010407600000000, -0.0000164500000000 ] - [ 0.0042531500000000, 0.0036022400000000, 0.0011131800000000 ] - [ -0.0008547100000000, -0.0001182200000000, 0.0000762400000000 ] - [ -0.0044212800000000, 0.0037466100000000, 0.0008548500000000 ] - [ 0.0005772700000000, 0.0004107100000000, -0.0000178600000000 ] - [ 0.0030209700000000, -0.0020385900000000, -0.0070386500000000 ] - [ -0.0000047800000000, -0.0006654000000000, 0.0000222100000000 ] - [ -0.0003008000000000, 0.0016072000000000, 0.0002313000000000 ] - [ 0.0000305000000000, 0.0006024400000000, -0.0000677300000000 ] - [ -0.0040453500000000, 0.0071953400000000, 0.0104327600000000 ] - [ 0.0003213000000000, -0.0003101400000000, 0.0000279600000000 ] - [ 0.0008753700000000, 0.0048145700000000, -0.0025803800000000 ] - [ -0.0002425800000000, 0.0002797100000000, -0.0000233400000000 ] - [ 0.0011389300000000, 0.0002386300000000, -0.0001555700000000 ] - [ -0.0011533000000000, 0.0001588900000000, -0.0002362800000000 ] - [ -0.0010552000000000, 0.0001647200000000, -0.0000373500000000 ] - [ 0.0008953800000000, 0.0002425800000000, 0.0001551200000000 ] - [ -0.0008838600000000, 0.0050789900000000, -0.0023508300000000 ] - [ 0.0004039900000000, 0.0002321600000000, -0.0000167900000000 ] - [ 0.0028950900000000, 0.0041339700000000, 0.0089216900000000 ] - [ -0.0001559900000000, -0.0002662800000000, 0.0000879400000000 ] - [ -0.0002551200000000, -0.0036367200000000, 0.0017666200000000 ] - [ 0.0001934100000000, -0.0009807300000000, -0.0000627600000000 ] - [ 0.0000509800000000, 0.0017348600000000, -0.0001657800000000 ] - [ -0.0000939700000000, 0.0006932100000000, -0.0000156200000000 ] - [ 0.0112884400000000, -0.0012184300000000, -0.0029567300000000 ] - [ -0.0021078300000000, -0.0002232000000000, -0.0001948500000000 ] - [ -0.0012051700000000, 0.0013606200000000, 0.0002592200000000 ] - [ 0.0004322900000000, 0.0008115000000000, 0.0001523000000000 ] - [ -0.0029245600000000, -0.0034160500000000, 0.0021606300000000 ] - [ 0.0008957700000000, -0.0004132400000000, 0.0003854900000000 ] - [ 0.0001580100000000, 0.0016258100000000, 0.0001137500000000 ] - [ -0.0004084100000000, 0.0010441300000000, -0.0001339000000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004425200000000, 0.0011013100000000, 0.0014094500000000 ] - [ -0.0000412200000000, 0.0001311500000000, 0.0000093200000000 ] - [ -0.0000627900000000, -0.0005506100000000, -0.0000129100000000 ] - [ 0.0000501800000000, -0.0001385700000000, 0.0000164300000000 ] - [ 0.0020299400000000, 0.0012331700000000, 0.0007191400000000 ] - [ -0.0015495900000000, 0.0000105900000000, 0.0002957400000000 ] - [ -0.0003274800000000, -0.0005765700000000, -0.0001080600000000 ] - [ 0.0001584100000000, -0.0002725100000000, -0.0000232300000000 ] - [ 0.0008290800000000, -0.0003701900000000, 0.0006435200000000 ] - [ -0.0002652300000000, -0.0001228500000000, 0.0001469200000000 ] - [ -0.0012280400000000, 0.0016161100000000, -0.0010246000000000 ] - [ 0.0003677000000000, 0.0002021600000000, -0.0001735200000000 ] - [ -0.0005923100000000, 0.0031427400000000, 0.0004772000000000 ] - [ 0.0000261900000000, 0.0002237300000000, -0.0000072900000000 ] - [ -0.0039604200000000, -0.0227379700000000, 0.0058498800000000 ] - [ -0.0003678100000000, -0.0000910000000000, 0.0001862500000000 ] - [ 0.0056610800000000, -0.0227705800000000, 0.0071848000000000 ] - [ -0.0000869600000000, -0.0003692300000000, -0.0000109000000000 ] - [ -0.0001047000000000, 0.0031306500000000, 0.0004468800000000 ] - [ 0.0000046600000000, 0.0003087100000000, 0.0000097200000000 ] - [ -0.0015368800000000, -0.0009859700000000, -0.0007547400000000 ] - [ 0.0003060000000000, -0.0003357100000000, -0.0000273400000000 ] - [ 0.0003231500000000, 0.0008619900000000, -0.0001925400000000 ] - [ -0.0001657300000000, 0.0003433900000000, 0.0000268800000000 ] - [ 0.0009025300000000, 0.0001360700000000, 0.0004355100000000 ] - [ -0.0009928900000000, 0.0000302900000000, 0.0003087400000000 ] - [ -0.0006892500000000, 0.0003363500000000, -0.0002543200000000 ] - [ 0.0010064400000000, 0.0010030200000000, -0.0001809600000000 ] - [ 0.0015006700000000, 0.0013742200000000, -0.0011956200000000 ] - [ -0.0003161800000000, -0.0001294500000000, -0.0000445100000000 ] - [ -0.0008541000000000, -0.0000203000000000, 0.0008216900000000 ] - [ 0.0004463800000000, 0.0001228400000000, 0.0001980700000000 ] - [ -0.0003113800000000, 0.0009669400000000, -0.0001657900000000 ] - [ 0.0002008000000000, 0.0003201000000000, 0.0000721700000000 ] - [ 0.0008501200000000, -0.0016046500000000, -0.0004549000000000 ] - [ -0.0001854900000000, -0.0003530400000000, -0.0002283400000000 ] - [ -0.0009699600000000, -0.0047042800000000, -0.0033848500000000 ] - [ 0.0000222900000000, -0.0004240800000000, -0.0001377300000000 ] - [ -0.0001671500000000, 0.0011171300000000, 0.0001034700000000 ] - [ -0.0000537800000000, 0.0003378000000000, 0.0000516300000000 ] - [ 0.0001848200000000, -0.0035400400000000, 0.0004866000000000 ] - [ 0.0001535400000000, -0.0013096800000000, 0.0002087100000000 ] - [ -0.0002108100000000, 0.0011140000000000, -0.0000836400000000 ] - [ 0.0000565000000000, 0.0005182500000000, -0.0001063100000000 ] - [ 0.0010929400000000, -0.0008840400000000, -0.0002605200000000 ] - [ 0.0000311400000000, -0.0009860900000000, 0.0004229900000000 ] - [ -0.0004771900000000, 0.0008856700000000, -0.0001497700000000 ] - [ 0.0000530900000000, 0.0006509700000000, -0.0001140200000000 ] - [ -0.0000573400000000, -0.0006726200000000, -0.0001802100000000 ] - [ -0.0000306500000000, -0.0010122500000000, 0.0003002800000000 ] - [ 0.0002056900000000, 0.0007945400000000, -0.0001886800000000 ] - [ -0.0001868400000000, 0.0005897300000000, -0.0000309200000000 ] - [ 0.0015932500000000, -0.0051643500000000, 0.0003526200000000 ] - [ 0.0010578400000000, -0.0006378500000000, 0.0000397700000000 ] - [ 0.0001565800000000, 0.0013561800000000, 0.0002002100000000 ] - [ -0.0004196200000000, 0.0005449200000000, 0.0000955000000000 ] - [ 0.0004536400000000, -0.0069298500000000, -0.0053727700000000 ] - [ 0.0001210200000000, -0.0004844800000000, 0.0000526500000000 ] - [ 0.0002586400000000, 0.0015585200000000, 0.0000765600000000 ] - [ 0.0000064500000000, 0.0004155100000000, -0.0000201800000000 ] - [ 0.0013920400000000, -0.0061687700000000, -0.0016046100000000 ] - [ 0.0002232900000000, -0.0011378700000000, 0.0001022800000000 ] - [ 0.0002693800000000, 0.0013898200000000, 0.0000902800000000 ] - [ -0.0000175900000000, 0.0005544800000000, 0.0000195300000000 ] - [ 0.0003894900000000, -0.0041834900000000, 0.0004494600000000 ] - [ 0.0002548600000000, -0.0006313500000000, -0.0002346800000000 ] - [ -0.0001870200000000, 0.0014336700000000, 0.0002820400000000 ] - [ 0.0000457500000000, 0.0005243500000000, 0.0001558100000000 ] - [ 0.0007169000000000, 0.0007505200000000, -0.0002498200000000 ] - [ -0.0014727400000000, 0.0014561400000000, -0.0000603200000000 ] - [ -0.0007937100000000, 0.0000393300000000, 0.0003735300000000 ] - [ 0.0013015200000000, -0.0002681100000000, 0.0006547400000000 ] - [ 0.0044875800000000, 0.0861208400000000, 0.0062687800000000 ] - [ -0.0002352600000000, 0.0007508200000000, 0.0000394000000000 ] - [ -0.0001239600000000, -0.0032057300000000, 0.0002497700000000 ] - [ 0.0000832200000000, -0.0005743400000000, -0.0000325800000000 ] - [ -0.0039798200000000, 0.0034131300000000, -0.0022305500000000 ] - [ 0.0009362900000000, 0.0004185400000000, -0.0001388000000000 ] - [ 0.0003745100000000, -0.0014893400000000, -0.0001852900000000 ] - [ -0.0001935900000000, -0.0009814700000000, 0.0000315500000000 ] - [ -0.0042602600000000, -0.0035574600000000, -0.0011321200000000 ] - [ 0.0007903000000000, 0.0001642600000000, -0.0000897500000000 ] - [ 0.0044110700000000, -0.0036907800000000, -0.0008665100000000 ] - [ -0.0006403700000000, -0.0003563900000000, 0.0000037400000000 ] - [ -0.0029845600000000, 0.0020094100000000, 0.0069638200000000 ] - [ 0.0000046900000000, 0.0006591300000000, -0.0000226500000000 ] - [ 0.0003035400000000, -0.0016087100000000, -0.0002303200000000 ] - [ -0.0000330300000000, -0.0006008200000000, 0.0000680400000000 ] - [ 0.0039402300000000, -0.0071694600000000, -0.0102572200000000 ] - [ -0.0003737500000000, 0.0002489800000000, -0.0000130700000000 ] - [ -0.0009273500000000, -0.0049094600000000, 0.0025955400000000 ] - [ 0.0001918300000000, -0.0003350500000000, 0.0000384300000000 ] - [ -0.0010750600000000, -0.0002931300000000, 0.0001413800000000 ] - [ 0.0012077400000000, -0.0002140700000000, 0.0002195100000000 ] - [ 0.0011214200000000, -0.0002082300000000, 0.0000246000000000 ] - [ -0.0008421000000000, -0.0002891800000000, -0.0001732900000000 ] - [ 0.0009418600000000, -0.0050007300000000, 0.0023620700000000 ] - [ -0.0003585700000000, -0.0001761200000000, 0.0000316400000000 ] - [ -0.0028881000000000, -0.0041347500000000, -0.0090468700000000 ] - [ 0.0002034500000000, 0.0003275100000000, -0.0000727300000000 ] - [ 0.0002079200000000, 0.0036893400000000, -0.0017816300000000 ] - [ -0.0002515400000000, 0.0010309100000000, 0.0000489000000000 ] - [ -0.0001088800000000, -0.0016851600000000, 0.0001509800000000 ] - [ 0.0000357700000000, -0.0006436400000000, 0.0000012100000000 ] - [ -0.0113751300000000, 0.0012464500000000, 0.0029719600000000 ] - [ 0.0020976800000000, 0.0002210200000000, 0.0001945800000000 ] - [ 0.0011982800000000, -0.0013574400000000, -0.0002569100000000 ] - [ -0.0004308900000000, -0.0008153700000000, -0.0001542900000000 ] - [ 0.0028580500000000, 0.0033726700000000, -0.0021383000000000 ] - [ -0.0009297200000000, 0.0003498000000000, -0.0003709300000000 ] - [ -0.0002012400000000, -0.0016856200000000, -0.0000981500000000 ] - [ 0.0003541200000000, -0.0010990000000000, 0.0001476800000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003816600000000, -0.0013702000000000, 0.0023414200000000 ] - [ -0.0000464200000000, -0.0000401800000000, 0.0000087700000000 ] - [ -0.0001367100000000, 0.0003065100000000, 0.0000974200000000 ] - [ -0.0000472600000000, 0.0000383100000000, 0.0000113200000000 ] - [ 0.0007120200000000, -0.0006061600000000, -0.0006720700000000 ] - [ -0.0006564900000000, -0.0001202300000000, 0.0002485700000000 ] - [ -0.0001042100000000, 0.0001258400000000, -0.0000796300000000 ] - [ -0.0000232800000000, -0.0000170400000000, -0.0000028000000000 ] - [ -0.0006875400000000, -0.0018595300000000, 0.0001985700000000 ] - [ 0.0001555300000000, -0.0001329600000000, -0.0000625800000000 ] - [ -0.0000559300000000, 0.0000053700000000, -0.0002058500000000 ] - [ 0.0000686300000000, 0.0000076500000000, 0.0000063000000000 ] - [ -0.0003862700000000, 0.0005082300000000, 0.0005938900000000 ] - [ 0.0000462300000000, -0.0000329600000000, 0.0000397900000000 ] - [ -0.0010938400000000, -0.0044373500000000, 0.0020172300000000 ] - [ -0.0000113600000000, -0.0000453600000000, 0.0000162500000000 ] - [ 0.0011607000000000, -0.0075106800000000, 0.0056861300000000 ] - [ -0.0001018100000000, 0.0000528400000000, 0.0000215300000000 ] - [ 0.0000601500000000, 0.0001993600000000, 0.0008474400000000 ] - [ 0.0000005600000000, 0.0000059800000000, 0.0000280000000000 ] - [ 0.0003932300000000, -0.0012837800000000, -0.0014420900000000 ] - [ -0.0000152700000000, -0.0001187600000000, 0.0000027200000000 ] - [ -0.0000789400000000, 0.0000045600000000, -0.0001974100000000 ] - [ -0.0000099600000000, 0.0000362800000000, 0.0000154100000000 ] - [ 0.0001637800000000, 0.0000933000000000, 0.0006053500000000 ] - [ 0.0004512700000000, -0.0009331100000000, 0.0001341700000000 ] - [ -0.0000141600000000, 0.0000241900000000, -0.0000089700000000 ] - [ 0.0001904100000000, 0.0004232200000000, -0.0001989200000000 ] - [ 0.0005936200000000, 0.0008718400000000, 0.0000409700000000 ] - [ 0.0000213100000000, -0.0000298900000000, -0.0000292400000000 ] - [ 0.0008227600000000, -0.0015422700000000, 0.0004306900000000 ] - [ -0.0000910000000000, -0.0000894200000000, -0.0001034200000000 ] - [ 0.0000700700000000, -0.0000375500000000, -0.0002029100000000 ] - [ 0.0000808600000000, 0.0000224800000000, 0.0000383200000000 ] - [ -0.0002901300000000, -0.0003107900000000, -0.0011062400000000 ] - [ -0.0001000000000000, 0.0000971500000000, -0.0001107400000000 ] - [ 0.0050995300000000, 0.0056114800000000, 0.0164045700000000 ] - [ 0.0006006400000000, 0.0001865400000000, -0.0002547600000000 ] - [ -0.0000461800000000, 0.0000664200000000, -0.0000108700000000 ] - [ -0.0000063400000000, -0.0000044300000000, 0.0000042800000000 ] - [ 0.0016233000000000, 0.0012759600000000, 0.0036592500000000 ] - [ 0.0005469900000000, 0.0001259900000000, 0.0003473200000000 ] - [ -0.0000184800000000, 0.0000537200000000, 0.0000198300000000 ] - [ 0.0000509500000000, 0.0000820500000000, -0.0000430400000000 ] - [ -0.0003719400000000, 0.0003646100000000, -0.0007435600000000 ] - [ -0.0001015600000000, 0.0001881500000000, -0.0006779100000000 ] - [ 0.0001105400000000, 0.0000096500000000, -0.0000936700000000 ] - [ -0.0000446600000000, -0.0000157100000000, -0.0001088400000000 ] - [ -0.0001799600000000, 0.0003709700000000, -0.0008102900000000 ] - [ 0.0003964600000000, 0.0004389000000000, -0.0008066600000000 ] - [ -0.0002637300000000, -0.0001746600000000, -0.0001068900000000 ] - [ 0.0000096600000000, -0.0001201300000000, -0.0000706000000000 ] - [ 0.0017016100000000, -0.0000272300000000, 0.0037816300000000 ] - [ 0.0000195000000000, 0.0002447700000000, 0.0005955400000000 ] - [ -0.0000195600000000, 0.0001194400000000, 0.0002452000000000 ] - [ 0.0000806200000000, -0.0000436300000000, 0.0000546700000000 ] - [ -0.0049365600000000, 0.0072269800000000, 0.0252118600000000 ] - [ -0.0005199200000000, 0.0001795200000000, -0.0001924500000000 ] - [ -0.0000338900000000, 0.0000482000000000, 0.0000560700000000 ] - [ 0.0000017900000000, -0.0000033300000000, -0.0000146600000000 ] - [ -0.0033618300000000, 0.0021445900000000, 0.0043847600000000 ] - [ -0.0004058700000000, 0.0000273200000000, 0.0002690500000000 ] - [ 0.0000040800000000, -0.0000008900000000, 0.0000139200000000 ] - [ -0.0000090300000000, 0.0000029100000000, 0.0000297400000000 ] - [ 0.0001458600000000, 0.0005269100000000, 0.0050974400000000 ] - [ -0.0000521200000000, 0.0002089300000000, 0.0005648900000000 ] - [ 0.0000627000000000, 0.0001007800000000, 0.0002451000000000 ] - [ -0.0001583400000000, -0.0001409100000000, 0.0000709200000000 ] - [ 0.0002039500000000, 0.0002155300000000, -0.0001379200000000 ] - [ -0.0001114500000000, 0.0000142300000000, -0.0001271400000000 ] - [ -0.0001443600000000, 0.0000797100000000, 0.0005119300000000 ] - [ -0.0003611200000000, -0.0009068500000000, 0.0003795200000000 ] - [ 0.0049565800000000, -0.0063258000000000, -0.0849946000000000 ] - [ -0.0000278700000000, -0.0000735000000000, -0.0002928300000000 ] - [ -0.0000700500000000, -0.0002850600000000, -0.0001482800000000 ] - [ 0.0000333100000000, -0.0000006100000000, -0.0000483500000000 ] - [ 0.0104172100000000, 0.0023036100000000, -0.0008644400000000 ] - [ -0.0025526200000000, -0.0000258100000000, 0.0005549100000000 ] - [ 0.0000464000000000, -0.0000628600000000, -0.0000765100000000 ] - [ -0.0000049900000000, 0.0000179200000000, -0.0000489900000000 ] - [ -0.0004978800000000, -0.0011058100000000, -0.0013955100000000 ] - [ -0.0002417100000000, -0.0000578100000000, -0.0002902500000000 ] - [ 0.0004132900000000, -0.0008240200000000, -0.0007048800000000 ] - [ 0.0002307800000000, 0.0000379100000000, -0.0003406900000000 ] - [ -0.0029611200000000, -0.0067836500000000, 0.0099375500000000 ] - [ 0.0000389900000000, -0.0001003200000000, 0.0000712800000000 ] - [ 0.0001450000000000, 0.0004986200000000, 0.0000571500000000 ] - [ 0.0000109900000000, -0.0000063600000000, 0.0000433800000000 ] - [ -0.0022747500000000, 0.0092093000000000, -0.0008645600000000 ] - [ -0.0002170100000000, 0.0000888300000000, -0.0000772500000000 ] - [ -0.0001720200000000, -0.0005494000000000, 0.0005462600000000 ] - [ -0.0000016000000000, -0.0000590100000000, -0.0000493900000000 ] - [ 0.0004289300000000, 0.0001411700000000, 0.0003921800000000 ] - [ -0.0001059500000000, -0.0000578700000000, 0.0003204300000000 ] - [ -0.0003591600000000, -0.0002560800000000, 0.0003183200000000 ] - [ 0.0000292300000000, -0.0001735100000000, 0.0003909800000000 ] - [ 0.0004052400000000, -0.0004531700000000, 0.0009582200000000 ] - [ -0.0001157800000000, 0.0000500000000000, 0.0000526600000000 ] - [ 0.0021570400000000, 0.0075425500000000, 0.0004987700000000 ] - [ 0.0001330800000000, 0.0001564700000000, 0.0000437000000000 ] - [ -0.0004916100000000, -0.0017513900000000, 0.0096009700000000 ] - [ 0.0000305300000000, 0.0000810300000000, 0.0001878200000000 ] - [ -0.0000137900000000, 0.0001846800000000, -0.0000053100000000 ] - [ 0.0000059400000000, 0.0000346300000000, 0.0000415700000000 ] - [ -0.0041342900000000, -0.0035419600000000, -0.0024847700000000 ] - [ 0.0003827700000000, -0.0000565500000000, 0.0005742400000000 ] - [ 0.0003160600000000, 0.0003230200000000, -0.0001435000000000 ] - [ -0.0001409500000000, -0.0001415600000000, -0.0000609700000000 ] - [ -0.0089655900000000, 0.0016587100000000, 0.0005015300000000 ] - [ 0.0023394000000000, -0.0001248300000000, 0.0009483100000000 ] - [ -0.0001041100000000, -0.0002744100000000, 0.0000431200000000 ] - [ -0.0000014100000000, -0.0000185600000000, 0.0000521200000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003738500000000, 0.0013491400000000, -0.0023300200000000 ] - [ 0.0000466600000000, 0.0000412200000000, -0.0000090100000000 ] - [ 0.0001345800000000, -0.0003024200000000, -0.0000960800000000 ] - [ 0.0000473700000000, -0.0000385100000000, -0.0000130400000000 ] - [ -0.0007026500000000, 0.0006025200000000, 0.0006758700000000 ] - [ 0.0006434700000000, 0.0001186900000000, -0.0002452900000000 ] - [ 0.0001031000000000, -0.0001248200000000, 0.0000799600000000 ] - [ 0.0000242400000000, 0.0000174000000000, 0.0000032600000000 ] - [ 0.0006850000000000, 0.0018474400000000, -0.0002091700000000 ] - [ -0.0001461700000000, 0.0001549300000000, 0.0000436900000000 ] - [ 0.0000696200000000, 0.0000121400000000, 0.0001932400000000 ] - [ -0.0000590300000000, 0.0000126700000000, -0.0000242400000000 ] - [ 0.0003603200000000, -0.0004974500000000, -0.0005910300000000 ] - [ -0.0000729200000000, 0.0000382400000000, -0.0000369000000000 ] - [ 0.0011017100000000, 0.0045107600000000, -0.0020675100000000 ] - [ -0.0000083000000000, 0.0000470600000000, -0.0000168300000000 ] - [ -0.0011551500000000, 0.0075161200000000, -0.0056282600000000 ] - [ 0.0000805900000000, -0.0000430600000000, -0.0000035300000000 ] - [ -0.0000803300000000, -0.0001804500000000, -0.0008265800000000 ] - [ -0.0000217400000000, 0.0000033100000000, -0.0000094600000000 ] - [ -0.0003539600000000, 0.0012616300000000, 0.0014207300000000 ] - [ 0.0000356000000000, 0.0001124500000000, 0.0000005000000000 ] - [ 0.0001049000000000, -0.0000061800000000, 0.0002022400000000 ] - [ 0.0000351800000000, -0.0000418200000000, -0.0000129500000000 ] - [ -0.0001609900000000, -0.0000698400000000, -0.0006048400000000 ] - [ -0.0004426800000000, 0.0009581100000000, -0.0001360000000000 ] - [ 0.0000211400000000, -0.0000018400000000, 0.0000087800000000 ] - [ -0.0001838100000000, -0.0003989300000000, 0.0001995400000000 ] - [ -0.0006041600000000, -0.0009059400000000, -0.0000504100000000 ] - [ -0.0000264500000000, 0.0000047100000000, 0.0000261900000000 ] - [ -0.0008384800000000, 0.0015430500000000, -0.0004408800000000 ] - [ 0.0000854400000000, 0.0000611200000000, 0.0000994100000000 ] - [ -0.0000474600000000, 0.0000220600000000, 0.0002195000000000 ] - [ -0.0000614100000000, -0.0000338700000000, -0.0000194000000000 ] - [ 0.0003134500000000, 0.0003081400000000, 0.0011410400000000 ] - [ 0.0001159000000000, -0.0001071100000000, 0.0001317300000000 ] - [ -0.0048739800000000, -0.0053087200000000, -0.0152516400000000 ] - [ -0.0006190300000000, -0.0002075200000000, 0.0002374700000000 ] - [ 0.0000357200000000, -0.0000865900000000, -0.0000071800000000 ] - [ -0.0000049700000000, -0.0000164600000000, -0.0000233900000000 ] - [ -0.0018259000000000, -0.0012957600000000, -0.0038443000000000 ] - [ -0.0005478100000000, -0.0001111900000000, -0.0003720200000000 ] - [ 0.0000301300000000, -0.0000326900000000, -0.0000392100000000 ] - [ -0.0000404400000000, -0.0000603100000000, 0.0000243700000000 ] - [ 0.0003291400000000, -0.0003668800000000, 0.0007432300000000 ] - [ 0.0000760300000000, -0.0001801900000000, 0.0006835000000000 ] - [ -0.0001372900000000, -0.0000043800000000, 0.0000974700000000 ] - [ 0.0000200600000000, 0.0000201000000000, 0.0001120600000000 ] - [ 0.0001516200000000, -0.0003571700000000, 0.0008270600000000 ] - [ -0.0004152200000000, -0.0004320300000000, 0.0008247700000000 ] - [ 0.0002396900000000, 0.0001819700000000, 0.0001262000000000 ] - [ -0.0000291000000000, 0.0001296000000000, 0.0000890800000000 ] - [ -0.0016435300000000, 0.0000059700000000, -0.0037633700000000 ] - [ 0.0000082000000000, -0.0002498600000000, -0.0005934100000000 ] - [ 0.0000435400000000, -0.0001242000000000, -0.0002412200000000 ] - [ -0.0000544400000000, 0.0000385000000000, -0.0000519100000000 ] - [ 0.0051851200000000, -0.0075824300000000, -0.0266813700000000 ] - [ 0.0005154200000000, -0.0001523400000000, 0.0001886700000000 ] - [ 0.0000381000000000, -0.0000216600000000, -0.0000604300000000 ] - [ 0.0000032800000000, 0.0000289400000000, 0.0000119900000000 ] - [ 0.0030893300000000, -0.0021112000000000, -0.0042186400000000 ] - [ 0.0003935900000000, -0.0000489300000000, -0.0002706400000000 ] - [ -0.0000081600000000, -0.0000259100000000, -0.0000173800000000 ] - [ 0.0000030200000000, -0.0000298700000000, -0.0000321200000000 ] - [ -0.0000724400000000, -0.0005075000000000, -0.0051028700000000 ] - [ 0.0000730800000000, -0.0002178100000000, -0.0005441600000000 ] - [ -0.0000424400000000, -0.0001132200000000, -0.0002290600000000 ] - [ 0.0001791500000000, 0.0001296500000000, -0.0000515000000000 ] - [ -0.0002137300000000, -0.0002274700000000, 0.0001146200000000 ] - [ 0.0000995900000000, -0.0000319600000000, 0.0001058700000000 ] - [ 0.0001300500000000, -0.0000993100000000, -0.0005348700000000 ] - [ 0.0003549600000000, 0.0008872400000000, -0.0003993000000000 ] - [ -0.0050989900000000, 0.0061446600000000, 0.0854011800000000 ] - [ 0.0000885600000000, 0.0000206200000000, 0.0002784600000000 ] - [ 0.0001217800000000, 0.0002320200000000, 0.0001347100000000 ] - [ 0.0000249000000000, -0.0000507700000000, 0.0000343200000000 ] - [ -0.0102719600000000, -0.0022428400000000, 0.0008461700000000 ] - [ 0.0026234800000000, 0.0000852100000000, -0.0005322700000000 ] - [ 0.0000057700000000, 0.0001236100000000, 0.0000907000000000 ] - [ 0.0000569300000000, 0.0000415100000000, 0.0000625300000000 ] - [ 0.0004340400000000, 0.0011395800000000, 0.0013622800000000 ] - [ 0.0001842000000000, 0.0001082900000000, 0.0002764200000000 ] - [ -0.0004780800000000, 0.0008973300000000, 0.0007082400000000 ] - [ -0.0002899000000000, 0.0000164800000000, 0.0003272200000000 ] - [ 0.0030156900000000, 0.0069264700000000, -0.0099899700000000 ] - [ -0.0000353000000000, 0.0000977500000000, -0.0000718800000000 ] - [ -0.0001460200000000, -0.0005057100000000, -0.0000596800000000 ] - [ -0.0000105500000000, 0.0000083900000000, -0.0000435300000000 ] - [ 0.0021926100000000, -0.0092019300000000, 0.0008465700000000 ] - [ 0.0001670700000000, -0.0001478600000000, 0.0000900200000000 ] - [ 0.0001205100000000, 0.0004985000000000, -0.0005407900000000 ] - [ -0.0000499100000000, 0.0000022800000000, 0.0000620400000000 ] - [ -0.0003641600000000, -0.0001876500000000, -0.0004011500000000 ] - [ 0.0001583400000000, 0.0000037700000000, -0.0003341800000000 ] - [ 0.0004246100000000, 0.0001992300000000, -0.0003363300000000 ] - [ 0.0000232100000000, 0.0001231200000000, -0.0004025000000000 ] - [ -0.0003508700000000, 0.0005090900000000, -0.0009340300000000 ] - [ 0.0001659900000000, 0.0000084400000000, -0.0000378800000000 ] - [ -0.0021415500000000, -0.0075568000000000, -0.0004716500000000 ] - [ -0.0000786300000000, -0.0000968300000000, -0.0000269600000000 ] - [ 0.0003400800000000, 0.0017976600000000, -0.0096191200000000 ] - [ -0.0000835000000000, -0.0000302300000000, -0.0002000300000000 ] - [ -0.0000444700000000, -0.0001318200000000, -0.0000074400000000 ] - [ -0.0000620000000000, 0.0000182000000000, -0.0000543000000000 ] - [ 0.0041536600000000, 0.0035498300000000, 0.0024633500000000 ] - [ -0.0003963000000000, 0.0000564200000000, -0.0005733800000000 ] - [ -0.0003154500000000, -0.0003238400000000, 0.0001423100000000 ] - [ 0.0001426000000000, 0.0001415100000000, 0.0000585000000000 ] - [ 0.0090025600000000, -0.0017228800000000, -0.0004689600000000 ] - [ -0.0023740100000000, 0.0000633800000000, -0.0009436100000000 ] - [ 0.0000560800000000, 0.0002169200000000, -0.0000275500000000 ] - [ -0.0000501000000000, -0.0000402100000000, -0.0000384300000000 ]- atom: 85 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008347800000000, 0.0004762000000000, 0.0001355200000000 ] - [ 0.0004264200000000, 0.0000418300000000, 0.0000208300000000 ] - [ -0.0008324000000000, 0.0004677800000000, -0.0001328200000000 ] - [ 0.0004268300000000, 0.0000427700000000, -0.0000207900000000 ] - [ 0.0016792800000000, 0.0002951100000000, -0.0014199800000000 ] - [ 0.0016862100000000, 0.0002946700000000, 0.0014381300000000 ] - [ 0.0000098100000000, 0.0000001000000000, -0.0000268600000000 ] - [ 0.0000090300000000, -0.0000005800000000, 0.0000270100000000 ] - [ 0.0064243200000000, 0.0007272400000000, -0.0005186400000000 ] - [ -0.0013685200000000, 0.0000056900000000, -0.0001675500000000 ] - [ 0.0007338800000000, 0.0002521300000000, 0.0001606100000000 ] - [ -0.0005307600000000, -0.0000466300000000, -0.0001133700000000 ] - [ 0.0011991000000000, 0.0011203400000000, 0.0005584700000000 ] - [ -0.0006887300000000, -0.0000973200000000, 0.0000477500000000 ] - [ 0.0003223300000000, -0.0008270700000000, 0.0002710100000000 ] - [ -0.0007356100000000, 0.0003965900000000, -0.0001032900000000 ] - [ 0.0075532600000000, -0.0017112600000000, -0.0027486400000000 ] - [ -0.0007749600000000, -0.0001273900000000, 0.0001446600000000 ] - [ 0.0005034400000000, 0.0000197300000000, -0.0000609000000000 ] - [ -0.0004342200000000, 0.0000275400000000, 0.0000783600000000 ] - [ 0.0226250400000000, -0.0075409000000000, 0.0045139200000000 ] - [ -0.0026626000000000, -0.0004624000000000, 0.0001053400000000 ] - [ 0.0004044300000000, -0.0001106600000000, 0.0000504800000000 ] - [ -0.0003424500000000, 0.0001384800000000, -0.0000348300000000 ] - [ -0.0003064200000000, -0.0010778600000000, 0.0005865200000000 ] - [ -0.0012298400000000, 0.0001790700000000, -0.0007778500000000 ] - [ -0.0000166300000000, 0.0005135900000000, 0.0001094000000000 ] - [ -0.0003454600000000, -0.0002894000000000, -0.0000373700000000 ] - [ 0.0062118400000000, 0.0057475300000000, 0.0005614400000000 ] - [ -0.0012205700000000, -0.0002038700000000, 0.0002319200000000 ] - [ 0.0011400300000000, -0.0000240900000000, -0.0000049200000000 ] - [ -0.0006009600000000, -0.0001446400000000, 0.0000913000000000 ] - [ 0.0007354400000000, 0.0031767200000000, -0.0010624900000000 ] - [ -0.0006245600000000, -0.0005673600000000, -0.0000267400000000 ] - [ -0.0001860200000000, -0.0017371900000000, -0.0008108600000000 ] - [ -0.0001426400000000, 0.0004725800000000, 0.0000903400000000 ] - [ 0.0064119800000000, 0.0006960800000000, 0.0004726800000000 ] - [ -0.0013764000000000, -0.0000136700000000, 0.0001509100000000 ] - [ 0.0007233500000000, 0.0002300600000000, -0.0001770100000000 ] - [ -0.0005405500000000, -0.0000687100000000, 0.0000959300000000 ] - [ 0.0000218400000000, -0.0009656300000000, 0.0004208700000000 ] - [ -0.0010892900000000, 0.0015697300000000, -0.0007222900000000 ] - [ 0.0000070400000000, 0.0003982300000000, 0.0000911400000000 ] - [ -0.0002239900000000, -0.0004140200000000, 0.0000111600000000 ] - [ 0.0239461100000000, -0.0079671800000000, -0.0048007600000000 ] - [ -0.0026782600000000, -0.0004569100000000, -0.0000978500000000 ] - [ 0.0003778800000000, -0.0001031000000000, -0.0000492500000000 ] - [ -0.0003724800000000, 0.0001436000000000, 0.0000366600000000 ] - [ 0.0007119400000000, 0.0032195600000000, 0.0010928400000000 ] - [ -0.0006441400000000, -0.0005521700000000, 0.0000448500000000 ] - [ -0.0002019800000000, -0.0017352800000000, 0.0008336100000000 ] - [ -0.0001635200000000, 0.0004860100000000, -0.0000735000000000 ] - [ 0.0012341100000000, 0.0011156600000000, -0.0005587400000000 ] - [ -0.0006624000000000, -0.0001037100000000, -0.0000436100000000 ] - [ 0.0003551400000000, -0.0008273000000000, -0.0002693000000000 ] - [ -0.0007047600000000, 0.0003895700000000, 0.0001039100000000 ] - [ 0.0062656900000000, 0.0057860400000000, -0.0005803900000000 ] - [ -0.0012134700000000, -0.0001743100000000, -0.0002331000000000 ] - [ 0.0011412000000000, 0.0000090300000000, 0.0000006400000000 ] - [ -0.0005941600000000, -0.0001155900000000, -0.0000938400000000 ] - [ -0.0003137700000000, -0.0011025200000000, -0.0005731900000000 ] - [ -0.0012350800000000, 0.0001464200000000, 0.0007791300000000 ] - [ -0.0000234200000000, 0.0004824000000000, -0.0001100900000000 ] - [ -0.0003502200000000, -0.0003179000000000, 0.0000354100000000 ] - [ 0.0077236700000000, -0.0017820600000000, 0.0030152700000000 ] - [ -0.0007535800000000, -0.0001363500000000, -0.0001269500000000 ] - [ 0.0005244100000000, 0.0000117000000000, 0.0000787700000000 ] - [ -0.0004134500000000, 0.0000167200000000, -0.0000609000000000 ] - [ 0.0000316100000000, -0.0009905200000000, -0.0004366600000000 ] - [ -0.0010892500000000, 0.0015322800000000, 0.0007015800000000 ] - [ -0.0000027100000000, 0.0003791000000000, -0.0001103000000000 ] - [ -0.0002380200000000, -0.0004347300000000, -0.0000289000000000 ] - [ -0.0024666100000000, 0.0029822300000000, -0.0029985600000000 ] - [ 0.0016911100000000, -0.0000292400000000, 0.0000302400000000 ] - [ -0.0008659000000000, -0.0003275000000000, 0.0001368600000000 ] - [ 0.0008253200000000, 0.0000068800000000, 0.0000027900000000 ] - [ -0.0020097200000000, -0.0019415500000000, -0.0068877000000000 ] - [ 0.0016322500000000, 0.0002605300000000, 0.0005077000000000 ] - [ -0.0006382100000000, 0.0005150800000000, -0.0000920800000000 ] - [ 0.0006269900000000, -0.0001374800000000, 0.0000003000000000 ] - [ -0.0025339300000000, 0.0030237500000000, 0.0029778800000000 ] - [ 0.0016291900000000, 0.0000196100000000, -0.0000439300000000 ] - [ -0.0009281400000000, -0.0002767900000000, -0.0001540300000000 ] - [ 0.0007680500000000, 0.0000570300000000, -0.0000187000000000 ] - [ -0.0993809700000000, 0.0000051000000000, 0.0001413200000000 ] - [ 0.0025575100000000, -0.0001298500000000, -0.0000009300000000 ] - [ -0.0008553200000000, 0.0001299100000000, 0.0000028500000000 ] - [ 0.0006892800000000, 0.0000002400000000, 0.0000002700000000 ] - [ -0.0020379700000000, -0.0020000400000000, 0.0068215500000000 ] - [ 0.0015839800000000, 0.0002018100000000, -0.0004965800000000 ] - [ -0.0006862900000000, 0.0004575200000000, 0.0001060100000000 ] - [ 0.0005765400000000, -0.0001958800000000, 0.0000152700000000 ] - [ 0.0070316000000000, 0.0113863500000000, -0.0041799500000000 ] - [ 0.0046316700000000, -0.0021284100000000, 0.0003793500000000 ] - [ -0.0003919800000000, -0.0012306900000000, 0.0003095700000000 ] - [ 0.0006204800000000, 0.0004058400000000, -0.0001481500000000 ] - [ -0.0011948500000000, -0.0097858400000000, -0.0035207800000000 ] - [ 0.0013821000000000, 0.0008357500000000, 0.0003322100000000 ] - [ -0.0001920500000000, 0.0009379400000000, -0.0000493700000000 ] - [ 0.0008397700000000, -0.0004915700000000, -0.0001354500000000 ] - [ 0.0068806700000000, 0.0112779100000000, 0.0041084900000000 ] - [ 0.0045864800000000, -0.0020769800000000, -0.0003999800000000 ] - [ -0.0004475500000000, -0.0011728500000000, -0.0003216300000000 ] - [ 0.0005603700000000, 0.0004570900000000, 0.0001352400000000 ] - [ 0.0006087100000000, 0.0007541600000000, 0.0000259300000000 ] - [ 0.0004483700000000, -0.0007532400000000, -0.0003110500000000 ] - [ 0.0004487400000000, -0.0007548800000000, 0.0003116300000000 ] - [ 0.0006050300000000, 0.0007539800000000, -0.0000279300000000 ] - [ -0.0012697300000000, -0.0099094800000000, 0.0035710400000000 ] - [ 0.0013360900000000, 0.0007748000000000, -0.0003145600000000 ] - [ -0.0002523200000000, 0.0008672400000000, 0.0000634100000000 ] - [ 0.0007876100000000, -0.0005460800000000, 0.0001476000000000 ]- atom: 85 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003934400000000, 0.0016132300000000, -0.0006311500000000 ] - [ 0.0000065900000000, 0.0000450900000000, 0.0000114500000000 ] - [ 0.0003934400000000, -0.0016132300000000, -0.0006311500000000 ] - [ -0.0000065900000000, -0.0000450900000000, 0.0000114500000000 ] - [ -0.0016217000000000, -0.0003960200000000, -0.0006414100000000 ] - [ 0.0016217000000000, 0.0003960200000000, -0.0006414100000000 ] - [ -0.0000442800000000, 0.0000070600000000, 0.0000112900000000 ] - [ 0.0000442800000000, -0.0000070600000000, 0.0000112900000000 ] - [ -0.0023217000000000, -0.0022384400000000, 0.0050911200000000 ] - [ 0.0000984600000000, 0.0000555900000000, -0.0000193500000000 ] - [ 0.0000214900000000, 0.0001332100000000, -0.0000054400000000 ] - [ -0.0000097900000000, -0.0000343900000000, -0.0000305800000000 ] - [ -0.0001706900000000, -0.0010837600000000, -0.0014000200000000 ] - [ 0.0000489600000000, 0.0000933100000000, -0.0000975500000000 ] - [ -0.0000092200000000, 0.0001876000000000, -0.0005658400000000 ] - [ -0.0000981800000000, -0.0000446600000000, -0.0000020900000000 ] - [ -0.0025296800000000, 0.0024412300000000, 0.0056779300000000 ] - [ 0.0001162200000000, -0.0000116200000000, 0.0000171700000000 ] - [ 0.0000378700000000, -0.0000911200000000, 0.0000044800000000 ] - [ -0.0000521600000000, 0.0000203600000000, -0.0000102100000000 ] - [ 0.0057971900000000, -0.0012042300000000, 0.0045687500000000 ] - [ 0.0005165800000000, 0.0000822700000000, -0.0000331100000000 ] - [ 0.0001673000000000, -0.0000834000000000, 0.0000367100000000 ] - [ -0.0000111000000000, 0.0000387400000000, 0.0000299700000000 ] - [ 0.0010570000000000, -0.0001503500000000, -0.0013989500000000 ] - [ -0.0001758400000000, 0.0000166300000000, -0.0005684300000000 ] - [ -0.0000884500000000, 0.0000796000000000, -0.0000997500000000 ] - [ 0.0000500500000000, -0.0000669400000000, -0.0000023100000000 ] - [ 0.0012141700000000, 0.0057889200000000, 0.0045065600000000 ] - [ 0.0000784400000000, 0.0001389500000000, 0.0000387700000000 ] - [ -0.0000798000000000, 0.0004746700000000, -0.0000310200000000 ] - [ -0.0000442200000000, -0.0000418500000000, 0.0000300900000000 ] - [ -0.0003214700000000, 0.0003418000000000, 0.0003917800000000 ] - [ 0.0000267600000000, 0.0000084900000000, -0.0000332700000000 ] - [ -0.0003055200000000, -0.0003630500000000, 0.0004378700000000 ] - [ 0.0000597400000000, -0.0001125900000000, 0.0000152300000000 ] - [ 0.0023217000000000, 0.0022384400000000, 0.0050911200000000 ] - [ -0.0000984600000000, -0.0000555900000000, -0.0000193500000000 ] - [ -0.0000214900000000, -0.0001332100000000, -0.0000054400000000 ] - [ 0.0000097900000000, 0.0000343900000000, -0.0000305800000000 ] - [ 0.0003429200000000, 0.0003440500000000, 0.0003827900000000 ] - [ -0.0003564500000000, 0.0003323500000000, 0.0004303700000000 ] - [ 0.0000173400000000, -0.0000091300000000, -0.0000509600000000 ] - [ -0.0000999300000000, -0.0000429900000000, -0.0000028300000000 ] - [ -0.0057971900000000, 0.0012042300000000, 0.0045687500000000 ] - [ -0.0005165800000000, -0.0000822700000000, -0.0000331100000000 ] - [ -0.0001673000000000, 0.0000834000000000, 0.0000367100000000 ] - [ 0.0000111000000000, -0.0000387400000000, 0.0000299700000000 ] - [ 0.0003214700000000, -0.0003418000000000, 0.0003917800000000 ] - [ -0.0000267600000000, -0.0000084900000000, -0.0000332700000000 ] - [ 0.0003055200000000, 0.0003630500000000, 0.0004378700000000 ] - [ -0.0000597400000000, 0.0001125900000000, 0.0000152300000000 ] - [ 0.0001706900000000, 0.0010837600000000, -0.0014000200000000 ] - [ -0.0000489600000000, -0.0000933100000000, -0.0000975500000000 ] - [ 0.0000092200000000, -0.0001876000000000, -0.0005658400000000 ] - [ 0.0000981800000000, 0.0000446600000000, -0.0000020900000000 ] - [ -0.0012141700000000, -0.0057889200000000, 0.0045065600000000 ] - [ -0.0000784400000000, -0.0001389500000000, 0.0000387700000000 ] - [ 0.0000798000000000, -0.0004746700000000, -0.0000310200000000 ] - [ 0.0000442200000000, 0.0000418500000000, 0.0000300900000000 ] - [ -0.0010570000000000, 0.0001503500000000, -0.0013989500000000 ] - [ 0.0001758400000000, -0.0000166300000000, -0.0005684300000000 ] - [ 0.0000884500000000, -0.0000796000000000, -0.0000997500000000 ] - [ -0.0000500500000000, 0.0000669400000000, -0.0000023100000000 ] - [ 0.0025296800000000, -0.0024412300000000, 0.0056779300000000 ] - [ -0.0001162200000000, 0.0000116200000000, 0.0000171700000000 ] - [ -0.0000378700000000, 0.0000911200000000, 0.0000044800000000 ] - [ 0.0000521600000000, -0.0000203600000000, -0.0000102100000000 ] - [ -0.0003429200000000, -0.0003440500000000, 0.0003827900000000 ] - [ 0.0003564500000000, -0.0003323500000000, 0.0004303700000000 ] - [ -0.0000173400000000, 0.0000091300000000, -0.0000509600000000 ] - [ 0.0000999300000000, 0.0000429900000000, -0.0000028300000000 ] - [ -0.0028687100000000, -0.0070806000000000, 0.0099883800000000 ] - [ 0.0001906100000000, -0.0000034100000000, 0.0000643200000000 ] - [ 0.0001464200000000, 0.0002104300000000, 0.0000477300000000 ] - [ 0.0000354800000000, -0.0000941100000000, 0.0000360300000000 ] - [ -0.0069221700000000, 0.0028695000000000, 0.0099398900000000 ] - [ 0.0002512800000000, -0.0000866000000000, 0.0000692600000000 ] - [ 0.0000481600000000, -0.0001304500000000, 0.0000789400000000 ] - [ -0.0000418400000000, 0.0000223600000000, 0.0000509900000000 ] - [ 0.0028687100000000, 0.0070806000000000, 0.0099883800000000 ] - [ -0.0001906100000000, 0.0000034100000000, 0.0000643200000000 ] - [ -0.0001464200000000, -0.0002104300000000, 0.0000477300000000 ] - [ -0.0000354800000000, 0.0000941100000000, 0.0000360300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0645075200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002644000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002622600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000332300000000 ] - [ 0.0069221700000000, -0.0028695000000000, 0.0099398900000000 ] - [ -0.0002512800000000, 0.0000866000000000, 0.0000692600000000 ] - [ -0.0000481600000000, 0.0001304500000000, 0.0000789400000000 ] - [ 0.0000418400000000, -0.0000223600000000, 0.0000509900000000 ] - [ -0.0033487200000000, -0.0030006700000000, -0.0024537000000000 ] - [ 0.0005646500000000, -0.0002286200000000, 0.0005682500000000 ] - [ 0.0001714500000000, 0.0002323500000000, -0.0001488100000000 ] - [ 0.0001414300000000, 0.0001266300000000, -0.0000666300000000 ] - [ -0.0029283400000000, 0.0034008600000000, -0.0024945000000000 ] - [ 0.0002839100000000, -0.0001163900000000, -0.0001370600000000 ] - [ -0.0001607400000000, -0.0004858300000000, 0.0005795000000000 ] - [ 0.0001802000000000, -0.0000845500000000, -0.0000528800000000 ] - [ 0.0033487200000000, 0.0030006700000000, -0.0024537000000000 ] - [ -0.0005646500000000, 0.0002286200000000, 0.0005682500000000 ] - [ -0.0001714500000000, -0.0002323500000000, -0.0001488100000000 ] - [ -0.0001414300000000, -0.0001266300000000, -0.0000666300000000 ] - [ -0.0000285900000000, 0.0003074800000000, 0.0002013000000000 ] - [ 0.0003154500000000, 0.0000254200000000, 0.0002046300000000 ] - [ -0.0003154500000000, -0.0000254200000000, 0.0002046300000000 ] - [ 0.0000285900000000, -0.0003074800000000, 0.0002013000000000 ] - [ 0.0029283400000000, -0.0034008600000000, -0.0024945000000000 ] - [ -0.0002839100000000, 0.0001163900000000, -0.0001370600000000 ] - [ 0.0001607400000000, 0.0004858300000000, 0.0005795000000000 ] - [ -0.0001802000000000, 0.0000845500000000, -0.0000528800000000 ]