# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d2d08112-8fb0-429c-92fe-b0cc63abdf2a/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 TmSb(PbO3)2 / C2/c (15) / materials id 865526](https://mdr.nims.go.jp/datasets/3e228673-1124-49c6-be26-40149d8727fb) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.050912405000000, -2.901752020000000, -0.006214070000000 ] # a - [ 5.050912405000000, 2.901752020000000, -0.006214070000000 ] # b - [ -3.220642640000000, 0.000000000000000, 9.573854280000001 ] # c points: - symbol: Tm # 1 coordinates: [ 0.750409820000000, 0.249590180000000, 0.250000000000000 ] mass: 168.934210 - symbol: Tm # 2 coordinates: [ 0.249590180000000, 0.750409820000000, 0.750000000000000 ] mass: 168.934210 - symbol: Sb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Pb # 5 coordinates: [ 0.090900750000000, 0.646191290000000, 0.373539980000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.353808710000000, 0.909099250000000, 0.126460020000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.909099250000000, 0.353808710000000, 0.626460020000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.646191290000000, 0.090900750000000, 0.873539980000000 ] mass: 207.200000 - symbol: O # 9 coordinates: [ 0.638441710000000, 0.668729590000000, 0.880860140000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.331270410000000, 0.361558290000000, 0.619139860000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.361558290000000, 0.331270410000000, 0.119139860000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.668729590000000, 0.638441710000000, 0.380860140000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.821294390000000, 0.882452950000000, 0.650007660000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.117547050000000, 0.178705610000000, 0.849992340000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.178705610000000, 0.117547050000000, 0.349992340000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.882452950000000, 0.821294390000000, 0.150007660000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.693116560000000, 0.110014100000000, 0.413774750000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.889985900000000, 0.306883440000000, 0.086225250000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.306883440000000, 0.889985900000000, 0.586225250000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.110014100000000, 0.693116560000000, 0.913774750000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.099033002288897, -0.172309693093623, 0.033314681904563 ] # a* - [ 0.099033002288897, 0.172309693093623, 0.033314681904563 ] # b* - [ 0.000128558047895, 0.000000000000000, 0.104494387555141 ] # c*unit_cell: lattice: - [ 10.101824810000000, 0.000000000000000, -0.012428140000000 ] # a - [ 0.000000000000000, 5.803504040000000, 0.000000000000000 ] # b - [ -3.220642640000000, 0.000000000000000, 9.573854280000001 ] # c points: - symbol: Tm # 1 coordinates: [ 0.500000000000000, 0.749590180000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.500000000000000, 0.250409820000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 2 - symbol: Tm # 3 coordinates: [ 0.000000000000000, 0.249590180000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 4 coordinates: [ 0.000000000000000, 0.750409820000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 2 - symbol: Sb # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: Sb # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 6 - symbol: Pb # 9 coordinates: [ 0.868546020000000, 0.777645270000000, 0.373539980000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.631453980000000, 0.277645270000000, 0.126460020000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.631453980000000, 0.722354730000000, 0.626460020000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.868546020000000, 0.222354730000000, 0.873539980000000 ] mass: 207.200000 reduced_to: 12 - symbol: Pb # 13 coordinates: [ 0.368546020000000, 0.277645270000000, 0.373539980000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 14 coordinates: [ 0.131453980000000, 0.777645270000000, 0.126460020000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 15 coordinates: [ 0.131453980000000, 0.222354730000000, 0.626460020000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 16 coordinates: [ 0.368546020000000, 0.722354730000000, 0.873539980000000 ] mass: 207.200000 reduced_to: 12 - symbol: O # 17 coordinates: [ 0.653585650000000, 0.015143940000000, 0.880860140000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.846414350000000, 0.515143940000000, 0.619139860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.846414350000000, 0.484856060000000, 0.119139860000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.653585650000000, 0.984856060000000, 0.380860140000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.851873670000000, 0.030579280000000, 0.650007660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.648126330000000, 0.530579280000000, 0.849992340000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.648126330000000, 0.469420720000000, 0.349992340000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.851873670000000, 0.969420720000000, 0.150007660000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.901565330000000, 0.208448770000000, 0.413774750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.598434670000000, 0.708448770000000, 0.086225250000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.598434670000000, 0.291551230000000, 0.586225250000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.901565330000000, 0.791551230000000, 0.913774750000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.153585650000000, 0.515143940000000, 0.880860140000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.346414350000000, 0.015143940000000, 0.619139860000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 31 coordinates: [ 0.346414350000000, 0.984856060000000, 0.119139860000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 32 coordinates: [ 0.153585650000000, 0.484856060000000, 0.380860140000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 33 coordinates: [ 0.351873670000000, 0.530579280000000, 0.650007660000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.148126330000000, 0.030579280000000, 0.849992340000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.148126330000000, 0.969420720000000, 0.349992340000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.351873670000000, 0.469420720000000, 0.150007660000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 37 coordinates: [ 0.401565330000000, 0.708448770000000, 0.413774750000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 38 coordinates: [ 0.098434670000000, 0.208448770000000, 0.086225250000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 39 coordinates: [ 0.098434670000000, 0.791551230000000, 0.586225250000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 40 coordinates: [ 0.401565330000000, 0.291551230000000, 0.913774750000000 ] mass: 15.999400 reduced_to: 28supercell: lattice: - [ 10.101824810000000, 0.000000000000000, -0.012428140000000 ] # a - [ 0.000000000000000, 11.607008080000000, 0.000000000000000 ] # b - [ -3.220642640000000, 0.000000000000000, 9.573854280000001 ] # c points: - symbol: Tm # 1 coordinates: [ 0.500000000000000, 0.374795090000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 2 coordinates: [ 0.500000000000000, 0.874795090000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 3 coordinates: [ 0.500000000000000, 0.125204910000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 4 coordinates: [ 0.500000000000000, 0.625204910000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 5 coordinates: [ 0.000000000000000, 0.124795090000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 6 coordinates: [ 0.000000000000000, 0.624795090000000, 0.250000000000000 ] mass: 168.934210 reduced_to: 1 - symbol: Tm # 7 coordinates: [ 0.000000000000000, 0.375204910000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 3 - symbol: Tm # 8 coordinates: [ 0.000000000000000, 0.875204910000000, 0.750000000000000 ] mass: 168.934210 reduced_to: 3 - symbol: Sb # 9 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 12 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 13 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 14 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 15 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Sb # 16 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 11 - symbol: Pb # 17 coordinates: [ 0.868546020000000, 0.388822635000000, 0.373539980000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.868546020000000, 0.888822635000000, 0.373539980000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.631453980000000, 0.138822635000000, 0.126460020000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 20 coordinates: [ 0.631453980000000, 0.638822635000000, 0.126460020000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 21 coordinates: [ 0.631453980000000, 0.361177365000000, 0.626460020000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.631453980000000, 0.861177365000000, 0.626460020000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.868546020000000, 0.111177365000000, 0.873539980000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 24 coordinates: [ 0.868546020000000, 0.611177365000000, 0.873539980000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 25 coordinates: [ 0.368546020000000, 0.138822635000000, 0.373539980000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 26 coordinates: [ 0.368546020000000, 0.638822635000000, 0.373539980000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 27 coordinates: [ 0.131453980000000, 0.388822635000000, 0.126460020000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 28 coordinates: [ 0.131453980000000, 0.888822635000000, 0.126460020000000 ] mass: 207.200000 reduced_to: 19 - symbol: Pb # 29 coordinates: [ 0.131453980000000, 0.111177365000000, 0.626460020000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 30 coordinates: [ 0.131453980000000, 0.611177365000000, 0.626460020000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 31 coordinates: [ 0.368546020000000, 0.361177365000000, 0.873539980000000 ] mass: 207.200000 reduced_to: 23 - symbol: Pb # 32 coordinates: [ 0.368546020000000, 0.861177365000000, 0.873539980000000 ] mass: 207.200000 reduced_to: 23 - symbol: O # 33 coordinates: [ 0.653585650000000, 0.007571970000000, 0.880860140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.653585650000000, 0.507571970000000, 0.880860140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.846414350000000, 0.257571970000000, 0.619139860000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.846414350000000, 0.757571970000000, 0.619139860000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.846414350000000, 0.242428030000000, 0.119139860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.846414350000000, 0.742428030000000, 0.119139860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.653585650000000, 0.492428030000000, 0.380860140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.653585650000000, 0.992428030000000, 0.380860140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.851873670000000, 0.015289640000000, 0.650007660000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.851873670000000, 0.515289640000000, 0.650007660000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.648126330000000, 0.265289640000000, 0.849992340000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.648126330000000, 0.765289640000000, 0.849992340000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.648126330000000, 0.234710360000000, 0.349992340000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.648126330000000, 0.734710360000000, 0.349992340000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.851873670000000, 0.484710360000000, 0.150007660000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.851873670000000, 0.984710360000000, 0.150007660000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.901565330000000, 0.104224385000000, 0.413774750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.901565330000000, 0.604224385000000, 0.413774750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.598434670000000, 0.354224385000000, 0.086225250000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.598434670000000, 0.854224385000000, 0.086225250000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.598434670000000, 0.145775615000000, 0.586225250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.598434670000000, 0.645775615000000, 0.586225250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.901565330000000, 0.395775615000000, 0.913774750000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.901565330000000, 0.895775615000000, 0.913774750000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.153585650000000, 0.257571970000000, 0.880860140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 58 coordinates: [ 0.153585650000000, 0.757571970000000, 0.880860140000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 59 coordinates: [ 0.346414350000000, 0.007571970000000, 0.619139860000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 60 coordinates: [ 0.346414350000000, 0.507571970000000, 0.619139860000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 61 coordinates: [ 0.346414350000000, 0.492428030000000, 0.119139860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 62 coordinates: [ 0.346414350000000, 0.992428030000000, 0.119139860000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 63 coordinates: [ 0.153585650000000, 0.242428030000000, 0.380860140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 64 coordinates: [ 0.153585650000000, 0.742428030000000, 0.380860140000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 65 coordinates: [ 0.351873670000000, 0.265289640000000, 0.650007660000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 66 coordinates: [ 0.351873670000000, 0.765289640000000, 0.650007660000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 67 coordinates: [ 0.148126330000000, 0.015289640000000, 0.849992340000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 68 coordinates: [ 0.148126330000000, 0.515289640000000, 0.849992340000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 69 coordinates: [ 0.148126330000000, 0.484710360000000, 0.349992340000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 70 coordinates: [ 0.148126330000000, 0.984710360000000, 0.349992340000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 71 coordinates: [ 0.351873670000000, 0.234710360000000, 0.150007660000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 72 coordinates: [ 0.351873670000000, 0.734710360000000, 0.150007660000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 73 coordinates: [ 0.401565330000000, 0.354224385000000, 0.413774750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 74 coordinates: [ 0.401565330000000, 0.854224385000000, 0.413774750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 75 coordinates: [ 0.098434670000000, 0.104224385000000, 0.086225250000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 76 coordinates: [ 0.098434670000000, 0.604224385000000, 0.086225250000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 77 coordinates: [ 0.098434670000000, 0.395775615000000, 0.586225250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 78 coordinates: [ 0.098434670000000, 0.895775615000000, 0.586225250000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 79 coordinates: [ 0.401565330000000, 0.145775615000000, 0.913774750000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 80 coordinates: [ 0.401565330000000, 0.645775615000000, 0.913774750000000 ] mass: 15.999400 reduced_to: 55displacements:- atom: 1 displacement: [ 0.0099999924319826, 0.0000000000000000, -0.0000123028569868 ] forces: - [ -0.1510783900000000, -0.0016953300000000, -0.0047758500000000 ] - [ -0.0058472900000000, -0.0017983700000000, -0.0015632900000000 ] - [ -0.0035790500000000, 0.0018033800000000, -0.0022388000000000 ] - [ -0.0036652400000000, 0.0017983800000000, -0.0011650300000000 ] - [ 0.0067891400000000, -0.0017999700000000, 0.0007616200000000 ] - [ 0.0067803400000000, -0.0017874900000000, -0.0000504700000000 ] - [ 0.0024973100000000, 0.0017978800000000, 0.0037346400000000 ] - [ 0.0015732900000000, 0.0017939900000000, 0.0009200700000000 ] - [ 0.0031419200000000, -0.0093805800000000, 0.0114414600000000 ] - [ 0.0038803800000000, 0.0117858100000000, 0.0105113500000000 ] - [ 0.0191522800000000, 0.0018772400000000, -0.0114254800000000 ] - [ 0.0011920300000000, -0.0003888700000000, -0.0011768300000000 ] - [ 0.0191233000000000, -0.0018937600000000, -0.0113381100000000 ] - [ 0.0011904100000000, 0.0003880500000000, -0.0011694200000000 ] - [ 0.0031467700000000, 0.0093476700000000, 0.0114214000000000 ] - [ 0.0039151200000000, -0.0118013900000000, 0.0105149000000000 ] - [ 0.0237477500000000, 0.0034669200000000, 0.0070989900000000 ] - [ 0.0019909400000000, 0.0016159800000000, -0.0008292800000000 ] - [ 0.0005549800000000, -0.0146628900000000, -0.0066867700000000 ] - [ -0.0016730100000000, 0.0097011100000000, -0.0030514400000000 ] - [ -0.0094662900000000, -0.0022976000000000, -0.0000971400000000 ] - [ -0.0012824700000000, -0.0016199500000000, 0.0013108900000000 ] - [ 0.0021747800000000, -0.0026405400000000, -0.0007809600000000 ] - [ 0.0024483600000000, -0.0016192800000000, -0.0000277600000000 ] - [ 0.0009524000000000, 0.0184135000000000, -0.0094275500000000 ] - [ -0.0012713200000000, -0.0058856300000000, -0.0058194100000000 ] - [ 0.0231743800000000, 0.0003752400000000, 0.0097444600000000 ] - [ 0.0016301700000000, 0.0021894200000000, 0.0019323700000000 ] - [ 0.0018138600000000, -0.0011685700000000, 0.0019858700000000 ] - [ 0.0020861500000000, -0.0021808800000000, 0.0027447400000000 ] - [ -0.0090972300000000, -0.0015016700000000, -0.0028030400000000 ] - [ -0.0009167200000000, -0.0021915300000000, -0.0014516400000000 ] - [ -0.0003169200000000, 0.0006075700000000, -0.0003349300000000 ] - [ -0.0014474900000000, -0.0025280300000000, 0.0022211700000000 ] - [ -0.0005351900000000, -0.0010154400000000, -0.0031362600000000 ] - [ -0.0002148200000000, -0.0004030000000000, 0.0007333700000000 ] - [ -0.0060731000000000, 0.0027486200000000, 0.0014877200000000 ] - [ -0.0019148700000000, -0.0007130200000000, 0.0015593900000000 ] - [ 0.0142572600000000, 0.0140845100000000, 0.0093838200000000 ] - [ 0.0013051700000000, 0.0039883000000000, -0.0020135500000000 ] - [ -0.0004095000000000, -0.0008078200000000, -0.0018963300000000 ] - [ -0.0012630800000000, -0.0005082400000000, -0.0059092700000000 ] - [ -0.0014324800000000, 0.0006434500000000, 0.0056484800000000 ] - [ 0.0003177000000000, -0.0011526600000000, 0.0016079400000000 ] - [ 0.0114925400000000, -0.0067866000000000, 0.0078673300000000 ] - [ 0.0014808700000000, -0.0030045300000000, 0.0018915100000000 ] - [ -0.0058752800000000, -0.0017721900000000, -0.0010423700000000 ] - [ -0.0021778100000000, 0.0018010600000000, -0.0013505100000000 ] - [ -0.0036158200000000, 0.0006619000000000, 0.0020972300000000 ] - [ -0.0043222200000000, -0.0043248800000000, 0.0019093300000000 ] - [ 0.0239311000000000, -0.0005261900000000, -0.0176207000000000 ] - [ 0.0004883300000000, -0.0022098200000000, -0.0021014200000000 ] - [ 0.0049054900000000, 0.0020657900000000, -0.0044458300000000 ] - [ 0.0035310900000000, -0.0008152500000000, -0.0044245200000000 ] - [ -0.0032208400000000, 0.0014126100000000, 0.0010458500000000 ] - [ -0.0005117700000000, 0.0013761700000000, 0.0025384600000000 ] - [ -0.0006268000000000, 0.0015489100000000, -0.0067296500000000 ] - [ -0.0002996100000000, 0.0009210500000000, -0.0028578600000000 ] - [ -0.0002341900000000, -0.0000851600000000, 0.0032550200000000 ] - [ -0.0013718000000000, 0.0030615600000000, 0.0058184100000000 ] - [ 0.0139532500000000, -0.0139562500000000, 0.0123883900000000 ] - [ 0.0013889800000000, -0.0045244200000000, 0.0015857300000000 ] - [ -0.0061625800000000, -0.0032683800000000, -0.0021185400000000 ] - [ -0.0019989300000000, 0.0001875700000000, -0.0020373500000000 ] - [ -0.0016461800000000, -0.0031687700000000, 0.0033311100000000 ] - [ 0.0001154000000000, -0.0013553800000000, -0.0007302100000000 ] - [ -0.0002113100000000, -0.0016959200000000, 0.0004436700000000 ] - [ -0.0010795500000000, -0.0020119200000000, -0.0035913600000000 ] - [ -0.0056752400000000, 0.0042786000000000, 0.0012834100000000 ] - [ -0.0019752800000000, 0.0007119800000000, 0.0009869400000000 ] - [ 0.0110265800000000, 0.0087775100000000, 0.0052172500000000 ] - [ 0.0012812900000000, 0.0055323200000000, -0.0004314400000000 ] - [ 0.0237592400000000, -0.0020853500000000, -0.0108815500000000 ] - [ 0.0014171600000000, -0.0002361100000000, 0.0033873800000000 ] - [ -0.0045566400000000, -0.0030963600000000, -0.0033859600000000 ] - [ -0.0052768100000000, 0.0018634000000000, -0.0035704900000000 ] - [ -0.0041697100000000, 0.0010257500000000, -0.0044718300000000 ] - [ -0.0014379500000000, 0.0010650900000000, -0.0029518800000000 ] - [ 0.0058428800000000, 0.0003752400000000, 0.0010460200000000 ] - [ 0.0044803800000000, 0.0032724500000000, 0.0010543900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.1441490000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0057542000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0018348200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011758800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022809500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0023077100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0036603200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0044727300000000, 0.0000000000000000 ] - [ -0.0070569700000000, 0.0128664700000000, -0.0135436100000000 ] - [ 0.0071550500000000, 0.0136546500000000, 0.0112685400000000 ] - [ -0.0025913500000000, -0.0041709400000000, 0.0009942600000000 ] - [ 0.0008290500000000, 0.0053738100000000, -0.0008627900000000 ] - [ 0.0025913500000000, -0.0041709400000000, -0.0009942600000000 ] - [ -0.0008290500000000, 0.0053738100000000, 0.0008627900000000 ] - [ 0.0070569700000000, 0.0128664700000000, 0.0135436100000000 ] - [ -0.0071550500000000, 0.0136546500000000, -0.0112685400000000 ] - [ 0.0040192700000000, -0.0102334600000000, -0.0013882900000000 ] - [ 0.0001323100000000, 0.0059481500000000, -0.0013715100000000 ] - [ -0.0137636500000000, 0.0156580300000000, 0.0141229600000000 ] - [ 0.0070204400000000, 0.0116190600000000, -0.0041134500000000 ] - [ -0.0012842900000000, -0.0104563400000000, 0.0010000900000000 ] - [ 0.0003513100000000, 0.0018333200000000, 0.0014804300000000 ] - [ 0.0003436000000000, -0.0012498200000000, -0.0013256500000000 ] - [ -0.0005330800000000, -0.0020563600000000, -0.0012790100000000 ] - [ 0.0137636500000000, 0.0156580300000000, -0.0141229600000000 ] - [ -0.0070204400000000, 0.0116190600000000, 0.0041134500000000 ] - [ -0.0040192700000000, -0.0102334600000000, 0.0013882900000000 ] - [ -0.0001323100000000, 0.0059481500000000, 0.0013715100000000 ] - [ -0.0003436000000000, -0.0012498200000000, 0.0013256500000000 ] - [ 0.0005330800000000, -0.0020563600000000, 0.0012790100000000 ] - [ 0.0012842900000000, -0.0104563400000000, -0.0010000900000000 ] - [ -0.0003513100000000, 0.0018333200000000, -0.0014804300000000 ] - [ 0.0006404300000000, -0.0022183900000000, -0.0025757900000000 ] - [ -0.0000761500000000, 0.0027917300000000, -0.0019422800000000 ] - [ 0.0024813300000000, 0.0034895200000000, 0.0066997800000000 ] - [ -0.0006723500000000, -0.0016320800000000, 0.0009113000000000 ] - [ 0.0026160700000000, 0.0024365600000000, 0.0018538400000000 ] - [ -0.0024181900000000, -0.0033479400000000, 0.0018203300000000 ] - [ 0.0101405600000000, 0.0257350200000000, 0.0132503500000000 ] - [ -0.0001337700000000, -0.0071654500000000, -0.0023154000000000 ] - [ 0.0002902000000000, -0.0030629400000000, -0.0003202900000000 ] - [ -0.0017849200000000, 0.0005634800000000, -0.0056934400000000 ] - [ 0.0008424400000000, 0.0006864200000000, 0.0001022400000000 ] - [ -0.0003517100000000, -0.0029102300000000, 0.0015663100000000 ] - [ -0.0071323700000000, 0.0206686100000000, -0.0093528200000000 ] - [ -0.0000615200000000, -0.0047004100000000, 0.0014271600000000 ] - [ 0.0001693600000000, 0.0037821800000000, -0.0003636600000000 ] - [ 0.0003625800000000, -0.0014188100000000, -0.0012627700000000 ] - [ 0.0043730500000000, -0.0037657000000000, 0.0031994700000000 ] - [ -0.0039690900000000, -0.0014381400000000, 0.0022496600000000 ] - [ -0.0048395700000000, 0.0060237700000000, 0.0012119400000000 ] - [ -0.0005127500000000, -0.0055270400000000, -0.0023464000000000 ] - [ -0.0018831300000000, 0.0008948800000000, 0.0020633600000000 ] - [ 0.0005351600000000, -0.0013191000000000, -0.0060815500000000 ] - [ 0.0005161300000000, 0.0024742700000000, 0.0028285100000000 ] - [ 0.0004062100000000, -0.0002465700000000, 0.0028141100000000 ] - [ -0.0024813300000000, 0.0034895200000000, -0.0066997800000000 ] - [ 0.0006723500000000, -0.0016320800000000, -0.0009113000000000 ] - [ -0.0006404300000000, -0.0022183900000000, 0.0025757900000000 ] - [ 0.0000761500000000, 0.0027917300000000, 0.0019422800000000 ] - [ -0.0101405600000000, 0.0257350200000000, -0.0132503500000000 ] - [ 0.0001337700000000, -0.0071654500000000, 0.0023154000000000 ] - [ -0.0026160700000000, 0.0024365600000000, -0.0018538400000000 ] - [ 0.0024181900000000, -0.0033479400000000, -0.0018203300000000 ] - [ -0.0008424400000000, 0.0006864200000000, -0.0001022400000000 ] - [ 0.0003517100000000, -0.0029102300000000, -0.0015663100000000 ] - [ -0.0002902000000000, -0.0030629400000000, 0.0003202900000000 ] - [ 0.0017849200000000, 0.0005634800000000, 0.0056934400000000 ] - [ -0.0001693600000000, 0.0037821800000000, 0.0003636600000000 ] - [ -0.0003625800000000, -0.0014188100000000, 0.0012627700000000 ] - [ 0.0071323700000000, 0.0206686100000000, 0.0093528200000000 ] - [ 0.0000615200000000, -0.0047004100000000, -0.0014271600000000 ] - [ 0.0048395700000000, 0.0060237700000000, -0.0012119400000000 ] - [ 0.0005127500000000, -0.0055270400000000, 0.0023464000000000 ] - [ -0.0043730500000000, -0.0037657000000000, -0.0031994700000000 ] - [ 0.0039690900000000, -0.0014381400000000, -0.0022496600000000 ] - [ -0.0005161300000000, 0.0024742700000000, -0.0028285100000000 ] - [ -0.0004062100000000, -0.0002465700000000, -0.0028141100000000 ] - [ 0.0018831300000000, 0.0008948800000000, -0.0020633600000000 ] - [ -0.0005351600000000, -0.0013191000000000, 0.0060815500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.1408892400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0093589400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017855600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0023982800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0012916700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013212600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0072687200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008888600000000, 0.0000000000000000 ] - [ 0.0071373400000000, -0.0129326000000000, 0.0136466900000000 ] - [ -0.0071147400000000, -0.0137007000000000, -0.0112381400000000 ] - [ 0.0025119900000000, 0.0041827000000000, -0.0009579200000000 ] - [ -0.0008180700000000, -0.0053681300000000, 0.0008419200000000 ] - [ -0.0025119900000000, 0.0041827000000000, 0.0009579200000000 ] - [ 0.0008180700000000, -0.0053681300000000, -0.0008419200000000 ] - [ -0.0071373400000000, -0.0129326000000000, -0.0136466900000000 ] - [ 0.0071147400000000, -0.0137007000000000, 0.0112381400000000 ] - [ -0.0037155900000000, 0.0140569300000000, -0.0014000500000000 ] - [ 0.0002337800000000, -0.0021417700000000, -0.0013831100000000 ] - [ 0.0135550900000000, -0.0119380700000000, -0.0115031700000000 ] - [ -0.0073271400000000, -0.0077710500000000, 0.0068452900000000 ] - [ 0.0008951800000000, 0.0066841700000000, 0.0016902500000000 ] - [ -0.0007109500000000, -0.0056457900000000, 0.0012899800000000 ] - [ 0.0000210400000000, -0.0025432800000000, -0.0014375300000000 ] - [ 0.0009030600000000, -0.0017667200000000, -0.0014937600000000 ] - [ -0.0135550900000000, -0.0119380700000000, 0.0115031700000000 ] - [ 0.0073271400000000, -0.0077710500000000, -0.0068452900000000 ] - [ 0.0037155900000000, 0.0140569300000000, 0.0014000500000000 ] - [ -0.0002337800000000, -0.0021417700000000, 0.0013831100000000 ] - [ -0.0000210400000000, -0.0025432800000000, 0.0014375300000000 ] - [ -0.0009030600000000, -0.0017667200000000, 0.0014937600000000 ] - [ -0.0008951800000000, 0.0066841700000000, -0.0016902500000000 ] - [ 0.0007109500000000, -0.0056457900000000, -0.0012899800000000 ] - [ -0.0007308600000000, 0.0027407900000000, -0.0010093900000000 ] - [ -0.0000072200000000, -0.0022361000000000, -0.0016668900000000 ] - [ -0.0023995600000000, -0.0029761700000000, -0.0031101100000000 ] - [ 0.0007513200000000, 0.0021605800000000, 0.0026781400000000 ] - [ -0.0025263800000000, -0.0029986900000000, 0.0017487800000000 ] - [ 0.0024650100000000, 0.0028181200000000, 0.0017734500000000 ] - [ -0.0093189300000000, -0.0253277800000000, -0.0158183500000000 ] - [ 0.0000408800000000, 0.0066494700000000, -0.0012881500000000 ] - [ -0.0004913600000000, 0.0005542500000000, -0.0020242900000000 ] - [ 0.0015981200000000, -0.0030697500000000, 0.0033872100000000 ] - [ -0.0006443200000000, -0.0032249500000000, 0.0022307300000000 ] - [ 0.0005489800000000, 0.0004074300000000, 0.0007765100000000 ] - [ 0.0081695500000000, -0.0192172500000000, 0.0124633000000000 ] - [ 0.0002490000000000, 0.0072372900000000, 0.0008871100000000 ] - [ -0.0003518400000000, -0.0012443000000000, -0.0019603300000000 ] - [ -0.0005707400000000, 0.0039263600000000, -0.0010765300000000 ] - [ -0.0034317400000000, 0.0013108700000000, 0.0022782600000000 ] - [ 0.0049284500000000, -0.0009862300000000, 0.0032263300000000 ] - [ 0.0037488400000000, -0.0084130200000000, -0.0065724800000000 ] - [ -0.0004191200000000, 0.0030634200000000, -0.0031357600000000 ] - [ 0.0009506000000000, 0.0015402000000000, -0.0075774200000000 ] - [ -0.0014879900000000, 0.0037798400000000, 0.0005909200000000 ] - [ 0.0004142400000000, -0.0000359700000000, 0.0026645100000000 ] - [ 0.0005182400000000, 0.0026853600000000, 0.0026796800000000 ] - [ 0.0023995600000000, -0.0029761700000000, 0.0031101100000000 ] - [ -0.0007513200000000, 0.0021605800000000, -0.0026781400000000 ] - [ 0.0007308600000000, 0.0027407900000000, 0.0010093900000000 ] - [ 0.0000072200000000, -0.0022361000000000, 0.0016668900000000 ] - [ 0.0093189300000000, -0.0253277800000000, 0.0158183500000000 ] - [ -0.0000408800000000, 0.0066494700000000, 0.0012881500000000 ] - [ 0.0025263800000000, -0.0029986900000000, -0.0017487800000000 ] - [ -0.0024650100000000, 0.0028181200000000, -0.0017734500000000 ] - [ 0.0006443200000000, -0.0032249500000000, -0.0022307300000000 ] - [ -0.0005489800000000, 0.0004074300000000, -0.0007765100000000 ] - [ 0.0004913600000000, 0.0005542500000000, 0.0020242900000000 ] - [ -0.0015981200000000, -0.0030697500000000, -0.0033872100000000 ] - [ 0.0003518400000000, -0.0012443000000000, 0.0019603300000000 ] - [ 0.0005707400000000, 0.0039263600000000, 0.0010765300000000 ] - [ -0.0081695500000000, -0.0192172500000000, -0.0124633000000000 ] - [ -0.0002490000000000, 0.0072372900000000, -0.0008871100000000 ] - [ -0.0037488400000000, -0.0084130200000000, 0.0065724800000000 ] - [ 0.0004191200000000, 0.0030634200000000, 0.0031357600000000 ] - [ 0.0034317400000000, 0.0013108700000000, -0.0022782600000000 ] - [ -0.0049284500000000, -0.0009862300000000, -0.0032263300000000 ] - [ -0.0004142400000000, -0.0000359700000000, -0.0026645100000000 ] - [ -0.0005182400000000, 0.0026853600000000, -0.0026796800000000 ] - [ -0.0009506000000000, 0.0015402000000000, 0.0075774200000000 ] - [ 0.0014879900000000, 0.0037798400000000, -0.0005909200000000 ]- atom: 1 displacement: [ -0.0031884234054746, 0.0000000000000000, 0.0094780776630824 ] forces: - [ 0.0434966300000000, -0.0017193300000000, -0.1400130200000000 ] - [ 0.0003794400000000, -0.0017977300000000, -0.0031299100000000 ] - [ -0.0009734900000000, 0.0017828000000000, 0.0044540000000000 ] - [ 0.0000701400000000, 0.0018099700000000, 0.0047975600000000 ] - [ -0.0022180700000000, -0.0017943900000000, -0.0048857900000000 ] - [ -0.0014482900000000, -0.0017929800000000, -0.0046188400000000 ] - [ 0.0027499300000000, 0.0017924700000000, 0.0039488200000000 ] - [ 0.0003774900000000, 0.0017924100000000, 0.0013518800000000 ] - [ 0.0029837200000000, -0.0059173300000000, 0.0038440500000000 ] - [ 0.0038258800000000, 0.0087962500000000, 0.0053416500000000 ] - [ -0.0225568600000000, -0.0018768100000000, 0.0134168800000000 ] - [ -0.0003757100000000, 0.0000134500000000, 0.0013364600000000 ] - [ -0.0227643800000000, 0.0018784900000000, 0.0135046900000000 ] - [ -0.0003817400000000, -0.0000152400000000, 0.0013378700000000 ] - [ 0.0029850500000000, 0.0059559000000000, 0.0039072600000000 ] - [ 0.0038242400000000, -0.0088397200000000, 0.0054104300000000 ] - [ 0.0038814700000000, 0.0012807000000000, -0.0080396600000000 ] - [ 0.0002322000000000, 0.0019681500000000, -0.0024692800000000 ] - [ -0.0060281900000000, 0.0186354600000000, -0.0033845000000000 ] - [ -0.0026027400000000, -0.0051808200000000, -0.0021294100000000 ] - [ 0.0058307800000000, -0.0055464300000000, 0.0246169300000000 ] - [ 0.0000322000000000, -0.0016424200000000, 0.0023943100000000 ] - [ 0.0001639700000000, -0.0011955900000000, 0.0005660200000000 ] - [ -0.0003080000000000, -0.0020471400000000, 0.0007254100000000 ] - [ -0.0056604700000000, -0.0149207300000000, -0.0062441900000000 ] - [ -0.0022188000000000, 0.0089996400000000, -0.0049434100000000 ] - [ 0.0036214300000000, 0.0025264700000000, -0.0052665900000000 ] - [ -0.0001291200000000, 0.0018396600000000, 0.0002909200000000 ] - [ -0.0002099100000000, -0.0026189000000000, 0.0033277300000000 ] - [ -0.0006844700000000, -0.0017554800000000, 0.0034862300000000 ] - [ 0.0060896600000000, 0.0017050100000000, 0.0216278000000000 ] - [ 0.0003934400000000, -0.0021675200000000, -0.0003689100000000 ] - [ 0.0000718900000000, 0.0004185600000000, -0.0026153700000000 ] - [ 0.0022238500000000, 0.0037649000000000, -0.0074236000000000 ] - [ -0.0023956000000000, 0.0010835400000000, 0.0006081800000000 ] - [ -0.0002131400000000, -0.0004142400000000, 0.0012143700000000 ] - [ 0.0058938100000000, -0.0046055900000000, 0.0041269500000000 ] - [ 0.0015519100000000, 0.0003594500000000, 0.0021746700000000 ] - [ 0.0054379400000000, 0.0126001600000000, 0.0146369000000000 ] - [ -0.0005303400000000, 0.0015244900000000, -0.0000268600000000 ] - [ -0.0004849800000000, -0.0007292200000000, -0.0022280800000000 ] - [ -0.0023551300000000, -0.0023064100000000, -0.0041480100000000 ] - [ 0.0033358000000000, -0.0025099700000000, -0.0083407900000000 ] - [ 0.0001174700000000, -0.0011924000000000, 0.0000848200000000 ] - [ -0.0003223200000000, -0.0007287900000000, 0.0107589600000000 ] - [ -0.0001872000000000, -0.0012136100000000, 0.0038440900000000 ] - [ 0.0047975600000000, 0.0049334900000000, 0.0030735700000000 ] - [ 0.0014166700000000, 0.0004810200000000, -0.0003716500000000 ] - [ -0.0010256100000000, 0.0000553100000000, 0.0032632900000000 ] - [ -0.0022630000000000, -0.0024040100000000, 0.0034329900000000 ] - [ -0.0217679800000000, -0.0029618500000000, 0.0192325700000000 ] - [ -0.0005955300000000, -0.0006282000000000, -0.0027016400000000 ] - [ -0.0001232300000000, 0.0032732300000000, -0.0049931600000000 ] - [ 0.0004944300000000, -0.0005728000000000, -0.0046547300000000 ] - [ 0.0012768400000000, 0.0014627600000000, 0.0008317500000000 ] - [ 0.0006040800000000, 0.0011911100000000, 0.0022250600000000 ] - [ -0.0024703600000000, -0.0005445400000000, -0.0030161400000000 ] - [ -0.0002950300000000, 0.0009340700000000, -0.0023810000000000 ] - [ 0.0001594300000000, 0.0001081700000000, 0.0009836300000000 ] - [ 0.0023271000000000, -0.0032506500000000, -0.0038192000000000 ] - [ 0.0052108100000000, -0.0128466800000000, 0.0180888900000000 ] - [ -0.0004446600000000, -0.0020620700000000, 0.0035723800000000 ] - [ 0.0058280200000000, 0.0040853000000000, 0.0005346600000000 ] - [ 0.0014761000000000, -0.0008824500000000, -0.0014183400000000 ] - [ 0.0031454500000000, 0.0000088600000000, -0.0106303100000000 ] - [ -0.0000808700000000, -0.0013188400000000, -0.0022514100000000 ] - [ -0.0002838500000000, -0.0017752100000000, 0.0001106200000000 ] - [ -0.0021446100000000, -0.0002144400000000, -0.0018251800000000 ] - [ 0.0050273100000000, -0.0024348400000000, 0.0054230400000000 ] - [ 0.0016262400000000, 0.0020316400000000, 0.0019698100000000 ] - [ -0.0005504300000000, 0.0032358800000000, 0.0084540800000000 ] - [ -0.0003840300000000, 0.0037457300000000, 0.0015229200000000 ] - [ -0.0229323400000000, 0.0002774000000000, 0.0266097800000000 ] - [ 0.0003326300000000, -0.0018174000000000, 0.0027882700000000 ] - [ -0.0019757100000000, -0.0025085600000000, -0.0022275200000000 ] - [ -0.0032296200000000, -0.0000185900000000, -0.0020600700000000 ] - [ 0.0003698900000000, 0.0009739300000000, -0.0046512600000000 ] - [ -0.0003186800000000, 0.0012500800000000, -0.0032639700000000 ] - [ 0.0008313300000000, -0.0008223800000000, 0.0004705400000000 ] - [ 0.0014402900000000, 0.0030164000000000, 0.0008181400000000 ]- atom: 9 displacement: [ 0.0099999924319826, 0.0000000000000000, -0.0000123028569868 ] forces: - [ 0.0031555100000000, -0.0088855100000000, 0.0041961600000000 ] - [ 0.0039088200000000, 0.0053262600000000, 0.0053408800000000 ] - [ 0.0190926300000000, 0.0043554200000000, -0.0174500800000000 ] - [ 0.0011969700000000, 0.0009727400000000, 0.0000052400000000 ] - [ 0.0191624600000000, 0.0007521700000000, -0.0175413000000000 ] - [ 0.0011898400000000, -0.0026211300000000, 0.0000030000000000 ] - [ 0.0038790800000000, 0.0089141200000000, 0.0053401600000000 ] - [ 0.0031174200000000, -0.0052780400000000, 0.0041995600000000 ] - [ -0.3202988900000000, 0.0246920100000000, 0.0024729800000000 ] - [ -0.0029752100000000, -0.0015386900000000, -0.0001321200000000 ] - [ -0.0051510200000000, -0.0004824400000000, -0.0038253500000000 ] - [ -0.0051505300000000, -0.0004752100000000, -0.0038316200000000 ] - [ 0.0053398800000000, -0.0002123400000000, -0.0000627900000000 ] - [ 0.0053392900000000, -0.0002499200000000, -0.0000796100000000 ] - [ 0.0050032000000000, 0.0019288000000000, 0.0049597800000000 ] - [ 0.0011554500000000, -0.0007649900000000, 0.0012410900000000 ] - [ -0.0023999400000000, 0.0104812900000000, -0.0069746800000000 ] - [ -0.0071360700000000, -0.0218355000000000, -0.0098734100000000 ] - [ -0.0084530200000000, 0.0040555300000000, 0.0026700900000000 ] - [ -0.0011634200000000, 0.0014687500000000, 0.0007627200000000 ] - [ -0.0074356000000000, -0.0255369500000000, -0.0070676400000000 ] - [ -0.0027155400000000, 0.0066649800000000, -0.0042027500000000 ] - [ -0.0080739000000000, 0.0002489200000000, -0.0001667200000000 ] - [ -0.0007953700000000, -0.0023384900000000, -0.0020024300000000 ] - [ 0.0241685900000000, -0.0005135500000000, 0.0136453400000000 ] - [ 0.0008515600000000, 0.0015781800000000, -0.0009817100000000 ] - [ 0.0012962400000000, 0.0019866500000000, 0.0021984600000000 ] - [ 0.0018227300000000, 0.0014202900000000, 0.0020162400000000 ] - [ 0.0240212600000000, -0.0043561100000000, 0.0165402400000000 ] - [ 0.0004850300000000, -0.0022297600000000, 0.0017882600000000 ] - [ 0.0021886200000000, -0.0023846800000000, -0.0007358700000000 ] - [ 0.0016624800000000, -0.0018242700000000, -0.0005537400000000 ] - [ 0.0036250500000000, -0.0029226400000000, 0.0022351800000000 ] - [ 0.0003567200000000, 0.0017528000000000, -0.0004493700000000 ] - [ 0.0297807000000000, 0.0169410100000000, 0.0154156900000000 ] - [ 0.0028145500000000, 0.0017102200000000, 0.0019973000000000 ] - [ 0.0037172500000000, -0.0034438400000000, 0.0058497000000000 ] - [ 0.0004405600000000, 0.0012269200000000, 0.0031525700000000 ] - [ 0.0027381900000000, 0.0011963200000000, -0.0015924200000000 ] - [ 0.0298683400000000, 0.0162171800000000, 0.0116582000000000 ] - [ 0.0266053100000000, -0.0172864100000000, 0.0145764100000000 ] - [ 0.0028579700000000, -0.0017313700000000, -0.0010447400000000 ] - [ 0.0024122300000000, 0.0024625000000000, 0.0068563800000000 ] - [ 0.0002253200000000, -0.0019838500000000, 0.0029320000000000 ] - [ 0.0269893100000000, -0.0146881100000000, 0.0168062800000000 ] - [ 0.0030640400000000, 0.0007677400000000, 0.0012931800000000 ] - [ 0.0000275300000000, 0.0005294400000000, 0.0006044400000000 ] - [ 0.0022194700000000, 0.0049850600000000, 0.0045438900000000 ] - [ 0.0864817600000000, -0.0056300400000000, -0.0295858400000000 ] - [ 0.0008562700000000, -0.0011496100000000, 0.0023449600000000 ] - [ 0.0006309300000000, 0.0001869700000000, -0.0045269400000000 ] - [ 0.0007816600000000, -0.0020210500000000, -0.0035216600000000 ] - [ 0.0795641700000000, -0.0022986400000000, -0.0319782000000000 ] - [ -0.0000793000000000, 0.0012975100000000, -0.0031432600000000 ] - [ 0.0017114900000000, 0.0004287300000000, 0.0019748000000000 ] - [ 0.0015629600000000, 0.0026154400000000, 0.0009765900000000 ] - [ -0.0019634100000000, -0.0004801900000000, -0.0044758200000000 ] - [ -0.0010844000000000, 0.0013595200000000, -0.0027594200000000 ] - [ -0.0089248400000000, -0.0009812700000000, 0.0015068700000000 ] - [ -0.0010335000000000, 0.0007908600000000, 0.0019390400000000 ] - [ -0.0010069500000000, 0.0008400800000000, 0.0008292800000000 ] - [ -0.0018871300000000, -0.0009989100000000, -0.0008768100000000 ] - [ -0.0089890000000000, -0.0015375200000000, -0.0020839700000000 ] - [ -0.0011172200000000, 0.0002699800000000, -0.0016540300000000 ] - [ -0.0070427500000000, -0.0001642500000000, -0.0008529200000000 ] - [ -0.0011503200000000, -0.0009482600000000, -0.0014321800000000 ] - [ -0.0004840900000000, -0.0001165000000000, -0.0024668500000000 ] - [ -0.0006632400000000, -0.0018295000000000, 0.0003888400000000 ] - [ -0.0009489900000000, 0.0015565500000000, 0.0009045500000000 ] - [ -0.0068124300000000, 0.0023635100000000, 0.0014900400000000 ] - [ -0.0007017600000000, 0.0023850200000000, -0.0047756200000000 ] - [ -0.0008660600000000, 0.0006721100000000, -0.0019469600000000 ] - [ -0.0027112600000000, 0.0015904700000000, 0.0031629700000000 ] - [ -0.0014025800000000, -0.0022845300000000, 0.0036739400000000 ] - [ -0.0053603200000000, -0.0010455100000000, -0.0005916100000000 ] - [ -0.0009583200000000, -0.0009854900000000, -0.0027414700000000 ] - [ -0.0023241600000000, 0.0001476800000000, -0.0018210400000000 ] - [ -0.0036339500000000, 0.0040527700000000, -0.0023258600000000 ] - [ -0.0044526900000000, 0.0014025700000000, 0.0048930600000000 ] - [ -0.0000216600000000, 0.0014600400000000, 0.0027425000000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0093900600000000, 0.0110987800000000, -0.0094451400000000 ] - [ 0.0117919400000000, 0.0118628600000000, 0.0132423300000000 ] - [ -0.0018742900000000, -0.0023791400000000, 0.0013298200000000 ] - [ 0.0003787800000000, 0.0071715700000000, 0.0001188900000000 ] - [ -0.0018944100000000, -0.0059788500000000, 0.0013604200000000 ] - [ 0.0003939000000000, 0.0035786500000000, 0.0001166200000000 ] - [ 0.0118343900000000, 0.0154884500000000, 0.0133150500000000 ] - [ -0.0093617700000000, 0.0146963800000000, -0.0093918600000000 ] - [ 0.0246561900000000, -0.3435326100000000, -0.0043389200000000 ] - [ -0.0015385200000000, 0.0117979600000000, 0.0000053100000000 ] - [ 0.0004777000000000, -0.0007926500000000, 0.0007444400000000 ] - [ 0.0004877500000000, -0.0007560900000000, 0.0007484700000000 ] - [ -0.0002313500000000, -0.0009996300000000, -0.0007126200000000 ] - [ -0.0002370400000000, -0.0009681600000000, -0.0007116900000000 ] - [ -0.0019304100000000, -0.0086163400000000, -0.0008408400000000 ] - [ 0.0007632800000000, 0.0057319900000000, 0.0011298000000000 ] - [ 0.0119453400000000, 0.0189236300000000, -0.0106503200000000 ] - [ -0.0221271600000000, 0.0205718000000000, 0.0087249400000000 ] - [ 0.0028123000000000, -0.0134769800000000, -0.0049563300000000 ] - [ -0.0006887800000000, 0.0066430600000000, 0.0019381800000000 ] - [ -0.0227086300000000, 0.0169204800000000, 0.0116477100000000 ] - [ 0.0114802400000000, 0.0149981800000000, -0.0077977500000000 ] - [ 0.0031851000000000, -0.0172724900000000, -0.0077759500000000 ] - [ -0.0003111500000000, 0.0028350300000000, -0.0008193600000000 ] - [ -0.0037161800000000, -0.0067870900000000, -0.0023073600000000 ] - [ 0.0007321200000000, 0.0063566800000000, -0.0016184000000000 ] - [ -0.0002151800000000, 0.0023462500000000, 0.0016256500000000 ] - [ -0.0002572300000000, 0.0019145000000000, 0.0012764300000000 ] - [ -0.0041376400000000, -0.0105756400000000, 0.0004239400000000 ] - [ 0.0003738300000000, 0.0025495600000000, 0.0011591500000000 ] - [ 0.0001045900000000, -0.0019037200000000, -0.0014829700000000 ] - [ 0.0001404000000000, -0.0014500100000000, -0.0011341800000000 ] - [ -0.0018261200000000, 0.0038795600000000, -0.0007889400000000 ] - [ 0.0006649500000000, -0.0028081100000000, -0.0023288400000000 ] - [ 0.0215965100000000, 0.0673142900000000, 0.0367937100000000 ] - [ -0.0000963500000000, -0.0064065400000000, 0.0013545500000000 ] - [ -0.0017425000000000, 0.0033761600000000, 0.0028056000000000 ] - [ 0.0007451000000000, -0.0033378100000000, 0.0012761400000000 ] - [ -0.0001684400000000, -0.0069349200000000, -0.0022280100000000 ] - [ 0.0199871800000000, 0.0634163000000000, 0.0302324400000000 ] - [ -0.0165897500000000, 0.0552112300000000, -0.0365322500000000 ] - [ 0.0008874300000000, -0.0086383800000000, -0.0012957300000000 ] - [ 0.0000994200000000, 0.0014555300000000, -0.0014395800000000 ] - [ -0.0004692500000000, -0.0043648600000000, 0.0041247200000000 ] - [ -0.0174070200000000, 0.0594750000000000, -0.0367662400000000 ] - [ 0.0010904400000000, -0.0061360200000000, 0.0010558700000000 ] - [ -0.0006732600000000, -0.0018598500000000, 0.0018262800000000 ] - [ -0.0001045600000000, 0.0039330900000000, -0.0037644100000000 ] - [ -0.0074590800000000, 0.0210454000000000, 0.0064947100000000 ] - [ 0.0007009300000000, -0.0070022000000000, 0.0025217700000000 ] - [ -0.0017823700000000, -0.0008934600000000, 0.0012762000000000 ] - [ 0.0006460100000000, -0.0028621000000000, -0.0061946100000000 ] - [ -0.0080065200000000, 0.0233572500000000, 0.0008199300000000 ] - [ -0.0002263600000000, -0.0045460900000000, -0.0029627600000000 ] - [ 0.0015696300000000, -0.0004066200000000, -0.0007045400000000 ] - [ -0.0008637000000000, 0.0015248700000000, 0.0067798600000000 ] - [ -0.0019773800000000, 0.0033239500000000, -0.0039587800000000 ] - [ 0.0014692000000000, -0.0033439800000000, -0.0000655900000000 ] - [ 0.0011735100000000, 0.0033513000000000, 0.0024576500000000 ] - [ 0.0002291100000000, -0.0026073700000000, 0.0012488300000000 ] - [ 0.0015475200000000, -0.0038595500000000, 0.0035241400000000 ] - [ -0.0018909500000000, 0.0027907800000000, -0.0003629000000000 ] - [ 0.0010844800000000, 0.0028514400000000, -0.0011351900000000 ] - [ 0.0001393000000000, -0.0031375000000000, -0.0023490400000000 ] - [ 0.0013423200000000, 0.0010364800000000, -0.0014706500000000 ] - [ -0.0008309300000000, -0.0034587100000000, -0.0003678400000000 ] - [ 0.0039070000000000, 0.0013303100000000, 0.0040637800000000 ] - [ -0.0022704700000000, -0.0058287100000000, -0.0009459200000000 ] - [ -0.0006406600000000, -0.0009399600000000, 0.0019655100000000 ] - [ 0.0015422000000000, 0.0035245100000000, 0.0008636700000000 ] - [ 0.0037058100000000, 0.0038552800000000, 0.0017262400000000 ] - [ -0.0024722100000000, -0.0033347100000000, -0.0032811400000000 ] - [ 0.0053219200000000, -0.0004479800000000, 0.0031780100000000 ] - [ -0.0045848000000000, -0.0033443100000000, 0.0031838300000000 ] - [ 0.0013780000000000, 0.0002825900000000, -0.0030629800000000 ] - [ -0.0008879500000000, -0.0030439300000000, -0.0028883500000000 ] - [ -0.0055358500000000, -0.0008985600000000, -0.0023149300000000 ] - [ 0.0043784700000000, 0.0019817900000000, -0.0023193200000000 ] - [ 0.0023024100000000, 0.0027296500000000, 0.0024369700000000 ] - [ 0.0000596000000000, -0.0006009200000000, 0.0025946700000000 ]- atom: 9 displacement: [ -0.0031884234054746, 0.0000000000000000, 0.0094780776630824 ] forces: - [ 0.0098383200000000, -0.0124168200000000, 0.0061871800000000 ] - [ 0.0087266300000000, 0.0065929300000000, 0.0070320100000000 ] - [ -0.0169129800000000, 0.0000631100000000, 0.0153972200000000 ] - [ -0.0014909200000000, 0.0028680600000000, 0.0009647100000000 ] - [ -0.0168260100000000, -0.0035387500000000, 0.0154104100000000 ] - [ -0.0014897000000000, -0.0007237300000000, 0.0009725000000000 ] - [ 0.0087329000000000, 0.0101904400000000, 0.0070171400000000 ] - [ 0.0098519800000000, -0.0088332600000000, 0.0061796900000000 ] - [ 0.1040056600000000, -0.0119558900000000, -0.3219835000000000 ] - [ 0.0008102900000000, 0.0004930200000000, -0.0088697900000000 ] - [ -0.0019709100000000, -0.0005360300000000, 0.0082739700000000 ] - [ -0.0019741200000000, -0.0005737700000000, 0.0082814200000000 ] - [ -0.0017750500000000, -0.0006019900000000, -0.0040795600000000 ] - [ -0.0017774400000000, -0.0005974000000000, -0.0040816600000000 ] - [ 0.0031107700000000, 0.0001782600000000, 0.0026470700000000 ] - [ 0.0008076800000000, -0.0008258300000000, 0.0031156400000000 ] - [ -0.0057757900000000, -0.0089479800000000, -0.0062615500000000 ] - [ -0.0078028400000000, 0.0240453300000000, -0.0034194900000000 ] - [ -0.0003927500000000, 0.0017583000000000, 0.0310788600000000 ] - [ -0.0002701200000000, 0.0027285700000000, 0.0034071500000000 ] - [ -0.0081859700000000, 0.0203435000000000, -0.0007067800000000 ] - [ -0.0061381000000000, -0.0127777100000000, -0.0035383600000000 ] - [ 0.0000210400000000, -0.0020790800000000, 0.0286073700000000 ] - [ 0.0000997600000000, -0.0010780900000000, 0.0006405200000000 ] - [ -0.0000604900000000, 0.0034242400000000, -0.0135950700000000 ] - [ 0.0002494900000000, 0.0023826700000000, -0.0028158200000000 ] - [ 0.0002460800000000, 0.0017136400000000, 0.0028356600000000 ] - [ -0.0000161100000000, 0.0020379800000000, 0.0036898400000000 ] - [ -0.0004673600000000, -0.0003758200000000, -0.0108642200000000 ] - [ -0.0001146400000000, -0.0014260300000000, -0.0000489600000000 ] - [ 0.0003405800000000, -0.0017589100000000, 0.0009185600000000 ] - [ 0.0006036600000000, -0.0021003700000000, 0.0000681300000000 ] - [ 0.0020881400000000, 0.0030189400000000, -0.0079845000000000 ] - [ 0.0006157200000000, -0.0006902100000000, -0.0045309800000000 ] - [ 0.0055972000000000, 0.0267215300000000, 0.0403744400000000 ] - [ -0.0002783300000000, 0.0036967100000000, 0.0052584200000000 ] - [ 0.0021606600000000, 0.0024714600000000, -0.0043943700000000 ] - [ 0.0006996000000000, -0.0012101700000000, -0.0009397300000000 ] - [ -0.0003576000000000, 0.0031751500000000, 0.0016662100000000 ] - [ 0.0050203800000000, 0.0251613300000000, 0.0363285300000000 ] - [ 0.0088176500000000, -0.0352146600000000, 0.0540230400000000 ] - [ -0.0011848400000000, -0.0052337800000000, -0.0002756300000000 ] - [ 0.0011404400000000, -0.0044679400000000, -0.0048968900000000 ] - [ 0.0004904800000000, -0.0010937100000000, -0.0001389500000000 ] - [ 0.0080132200000000, -0.0307705100000000, 0.0546747100000000 ] - [ -0.0009816800000000, -0.0027337700000000, 0.0020604000000000 ] - [ 0.0002891600000000, 0.0014108500000000, -0.0024764600000000 ] - [ 0.0009314500000000, -0.0019335000000000, -0.0072350400000000 ] - [ -0.0503913400000000, 0.0016801800000000, 0.0444537100000000 ] - [ 0.0004471700000000, 0.0000668600000000, 0.0046558300000000 ] - [ 0.0009139200000000, 0.0016656800000000, -0.0078048100000000 ] - [ 0.0000634900000000, -0.0024457000000000, -0.0061111500000000 ] - [ -0.0547226600000000, 0.0045966100000000, 0.0401303400000000 ] - [ -0.0004861500000000, 0.0025193500000000, -0.0008292300000000 ] - [ 0.0009839800000000, -0.0000135300000000, -0.0006156400000000 ] - [ 0.0018339700000000, 0.0041279700000000, -0.0023045100000000 ] - [ -0.0028699400000000, 0.0013777500000000, -0.0034592100000000 ] - [ -0.0021881200000000, 0.0024201400000000, -0.0045520400000000 ] - [ 0.0039845600000000, 0.0022511500000000, 0.0029391100000000 ] - [ 0.0011280200000000, -0.0002450500000000, 0.0024354600000000 ] - [ -0.0021090400000000, 0.0018994800000000, -0.0009654100000000 ] - [ -0.0027867700000000, 0.0008647300000000, 0.0001264500000000 ] - [ 0.0038958700000000, 0.0017300300000000, -0.0006667600000000 ] - [ 0.0010433800000000, -0.0007740600000000, -0.0011652500000000 ] - [ 0.0050769900000000, -0.0027979500000000, -0.0012436500000000 ] - [ 0.0006407000000000, -0.0011586900000000, -0.0007761600000000 ] - [ -0.0046967800000000, -0.0032824600000000, 0.0000200600000000 ] - [ -0.0016265300000000, -0.0028590900000000, -0.0002411700000000 ] - [ 0.0008378400000000, 0.0013565300000000, 0.0015519700000000 ] - [ 0.0052848300000000, -0.0002905700000000, 0.0010756200000000 ] - [ -0.0048949900000000, -0.0007763400000000, -0.0023224900000000 ] - [ -0.0018303600000000, -0.0003557500000000, -0.0025790400000000 ] - [ -0.0003669500000000, -0.0012979800000000, 0.0075820700000000 ] - [ -0.0003989900000000, -0.0021036400000000, 0.0060884000000000 ] - [ -0.0007085600000000, -0.0011830100000000, -0.0077486400000000 ] - [ -0.0008397100000000, -0.0010686700000000, -0.0038026100000000 ] - [ -0.0013323700000000, 0.0003439200000000, 0.0005970400000000 ] - [ -0.0013002400000000, 0.0011368800000000, 0.0020972900000000 ] - [ 0.0002478000000000, 0.0012584800000000, -0.0022209800000000 ] - [ 0.0001017500000000, 0.0013764400000000, 0.0016819000000000 ]- atom: 17 displacement: [ 0.0099999924319826, 0.0000000000000000, -0.0000123028569868 ] forces: - [ 0.0233343200000000, 0.0020593100000000, 0.0117788400000000 ] - [ 0.0018151100000000, -0.0018495600000000, 0.0006634200000000 ] - [ 0.0019957500000000, 0.0016349700000000, 0.0006483400000000 ] - [ 0.0022689500000000, 0.0025186600000000, 0.0002426700000000 ] - [ -0.0015101300000000, -0.0089751800000000, -0.0030514100000000 ] - [ 0.0006775700000000, 0.0119019600000000, -0.0059271900000000 ] - [ -0.0092838200000000, 0.0007103200000000, 0.0031162500000000 ] - [ -0.0010994900000000, 0.0023237200000000, -0.0001493300000000 ] - [ -0.0025206500000000, 0.0116913700000000, -0.0071134200000000 ] - [ -0.0072143700000000, -0.0223633600000000, -0.0108550600000000 ] - [ -0.0082250700000000, -0.0029795700000000, -0.0029351500000000 ] - [ -0.0009693400000000, 0.0004958700000000, -0.0004168100000000 ] - [ 0.0241833200000000, -0.0039421900000000, 0.0079413200000000 ] - [ 0.0006641400000000, 0.0005513600000000, 0.0002991800000000 ] - [ 0.0014729000000000, 0.0000333200000000, 0.0009387100000000 ] - [ 0.0019986800000000, 0.0000823300000000, 0.0008381000000000 ] - [ -0.0498849300000000, 0.0047644100000000, -0.0014590300000000 ] - [ -0.0012791900000000, 0.0023351100000000, -0.0017251500000000 ] - [ -0.0019772300000000, 0.0057750300000000, 0.0061102900000000 ] - [ -0.0019774100000000, -0.0010877000000000, 0.0050895600000000 ] - [ 0.0059725900000000, 0.0001694700000000, -0.0053099800000000 ] - [ 0.0000373400000000, -0.0021839600000000, 0.0010322300000000 ] - [ -0.0003286600000000, -0.0017031500000000, -0.0028243000000000 ] - [ -0.0001510000000000, -0.0018986500000000, -0.0038520500000000 ] - [ 0.0057690400000000, 0.0016003300000000, -0.0013072300000000 ] - [ 0.0057720100000000, 0.0029587700000000, -0.0008187100000000 ] - [ 0.0046120600000000, 0.0007908700000000, -0.0045961700000000 ] - [ -0.0001444700000000, 0.0020336300000000, 0.0012048800000000 ] - [ -0.0009603000000000, -0.0046765400000000, 0.0029674600000000 ] - [ 0.0004589100000000, 0.0048469100000000, 0.0052334200000000 ] - [ 0.0028481600000000, -0.0022398200000000, 0.0023588700000000 ] - [ 0.0008073300000000, -0.0016851200000000, -0.0008208600000000 ] - [ 0.0001476200000000, -0.0001316000000000, -0.0022898800000000 ] - [ 0.0009728800000000, 0.0004454300000000, -0.0005769200000000 ] - [ 0.0032565800000000, 0.0003088200000000, 0.0052221600000000 ] - [ 0.0012163900000000, 0.0003397200000000, 0.0017100500000000 ] - [ 0.0038304000000000, 0.0012231100000000, 0.0038937800000000 ] - [ 0.0018186700000000, -0.0012508700000000, 0.0032586300000000 ] - [ 0.0075171100000000, 0.0016072300000000, 0.0003535000000000 ] - [ 0.0001467800000000, -0.0028204700000000, -0.0018760000000000 ] - [ 0.0005490500000000, -0.0021399400000000, -0.0005252600000000 ] - [ 0.0030956200000000, -0.0000662100000000, 0.0040080400000000 ] - [ 0.0004620300000000, -0.0020797600000000, 0.0024882100000000 ] - [ 0.0000297000000000, -0.0013839800000000, 0.0012134500000000 ] - [ 0.0010468000000000, -0.0054923500000000, 0.0014472700000000 ] - [ 0.0008913600000000, 0.0045821200000000, 0.0003626900000000 ] - [ 0.0071299500000000, 0.0042600500000000, -0.0011084300000000 ] - [ 0.0009065600000000, 0.0015896100000000, -0.0006661100000000 ] - [ 0.0044347000000000, -0.0015928100000000, 0.0022374300000000 ] - [ 0.0115536800000000, -0.0031503400000000, 0.0008322500000000 ] - [ 0.0003654500000000, -0.0019459100000000, -0.0096915800000000 ] - [ -0.0003617800000000, -0.0007746600000000, -0.0031514900000000 ] - [ -0.0028459300000000, -0.0000037000000000, -0.0013869300000000 ] - [ -0.0036008900000000, 0.0037213600000000, -0.0006481400000000 ] - [ 0.0014683100000000, 0.0011724300000000, 0.0040621000000000 ] - [ 0.0007742600000000, 0.0009382800000000, 0.0028996000000000 ] - [ -0.0006579600000000, 0.0011850500000000, -0.0020752200000000 ] - [ -0.0001284300000000, -0.0003619400000000, -0.0020881000000000 ] - [ -0.0006722100000000, 0.0001784600000000, 0.0015483500000000 ] - [ -0.0035664600000000, -0.0015992400000000, -0.0005494200000000 ] - [ -0.0035351700000000, 0.0007480700000000, -0.0004928100000000 ] - [ -0.0005020800000000, -0.0002751800000000, 0.0016444100000000 ] - [ -0.0061721700000000, 0.0054685400000000, -0.0010989200000000 ] - [ -0.0014264100000000, -0.0014189200000000, -0.0022564000000000 ] - [ -0.0030928500000000, 0.0002396900000000, -0.0034204200000000 ] - [ -0.0010601100000000, -0.0017626500000000, -0.0014257700000000 ] - [ 0.0001438200000000, -0.0009752600000000, 0.0006122100000000 ] - [ 0.0000311000000000, -0.0018453600000000, -0.0001505600000000 ] - [ -0.0102811000000000, -0.0026151800000000, 0.0032556700000000 ] - [ -0.0001312500000000, 0.0018236300000000, 0.0011702100000000 ] - [ -0.0029963600000000, -0.0001295000000000, -0.0026816600000000 ] - [ -0.0006099700000000, 0.0009998500000000, -0.0011694900000000 ] - [ -0.0065834000000000, -0.0013287200000000, 0.0040293500000000 ] - [ -0.0003450200000000, -0.0015637500000000, 0.0028221800000000 ] - [ -0.0008243700000000, -0.0008386000000000, -0.0020506400000000 ] - [ -0.0010772200000000, -0.0021832600000000, -0.0011686500000000 ] - [ 0.0026796800000000, 0.0014038300000000, -0.0054669200000000 ] - [ -0.0000929000000000, 0.0012113600000000, -0.0026000300000000 ] - [ -0.0006535500000000, 0.0014379100000000, 0.0020491700000000 ] - [ -0.0004130500000000, 0.0011526800000000, 0.0021933600000000 ]- atom: 17 displacement: [ -0.0099999924319826, 0.0000000000000000, 0.0000123028569868 ] forces: - [ -0.0235979000000000, -0.0056787900000000, -0.0119397500000000 ] - [ -0.0018079900000000, -0.0017523300000000, -0.0006662000000000 ] - [ -0.0019945000000000, 0.0019592700000000, -0.0006415200000000 ] - [ -0.0022648700000000, 0.0010840800000000, -0.0002285200000000 ] - [ 0.0014284500000000, 0.0053812000000000, 0.0030160100000000 ] - [ -0.0008292000000000, -0.0154548200000000, 0.0058808100000000 ] - [ 0.0092688300000000, 0.0028947800000000, -0.0031601300000000 ] - [ 0.0010951300000000, 0.0012677900000000, 0.0001447700000000 ] - [ 0.0025973800000000, -0.0117558500000000, 0.0071671800000000 ] - [ 0.0073662300000000, 0.0224986600000000, 0.0109132500000000 ] - [ 0.0083100900000000, 0.0030340200000000, 0.0030975400000000 ] - [ 0.0009827900000000, -0.0005042600000000, 0.0004266200000000 ] - [ -0.0239829700000000, 0.0039092500000000, -0.0077344700000000 ] - [ -0.0006752300000000, -0.0005561000000000, -0.0002963300000000 ] - [ -0.0014828100000000, -0.0000448300000000, -0.0009512500000000 ] - [ -0.0020094100000000, -0.0000682600000000, -0.0008524000000000 ] - [ 0.0511254100000000, -0.0015064900000000, -0.0014646600000000 ] - [ 0.0016517500000000, 0.0014614500000000, -0.0010322200000000 ] - [ 0.0016575800000000, -0.0019775900000000, -0.0033683200000000 ] - [ 0.0016609200000000, 0.0048840000000000, -0.0023313000000000 ] - [ -0.0063671600000000, -0.0039922400000000, 0.0081572000000000 ] - [ -0.0003924400000000, -0.0016208200000000, 0.0017363100000000 ] - [ 0.0006892400000000, -0.0020899500000000, 0.0000748200000000 ] - [ 0.0005033200000000, -0.0019178200000000, 0.0011122100000000 ] - [ -0.0053916000000000, 0.0021838800000000, -0.0014570300000000 ] - [ -0.0053893500000000, 0.0008746800000000, -0.0019455300000000 ] - [ -0.0049747800000000, 0.0030096900000000, 0.0072769600000000 ] - [ -0.0002255200000000, 0.0017694900000000, 0.0015548100000000 ] - [ 0.0005796000000000, 0.0008600900000000, -0.0002040200000000 ] - [ -0.0008583600000000, -0.0086297500000000, -0.0024738700000000 ] - [ -0.0024900200000000, -0.0015621100000000, -0.0051280300000000 ] - [ -0.0004428400000000, -0.0021242400000000, -0.0019436500000000 ] - [ -0.0002534500000000, 0.0006835000000000, -0.0013255000000000 ] - [ -0.0010927900000000, 0.0001040800000000, -0.0030734100000000 ] - [ -0.0031963200000000, 0.0002239000000000, -0.0016027700000000 ] - [ -0.0011320400000000, 0.0002163000000000, 0.0019128500000000 ] - [ -0.0037204100000000, -0.0018346400000000, -0.0003599000000000 ] - [ -0.0017282700000000, 0.0007207100000000, 0.0003465300000000 ] - [ -0.0084410800000000, -0.0017605200000000, -0.0039841600000000 ] - [ -0.0002570600000000, 0.0022923700000000, -0.0017385200000000 ] - [ -0.0007377000000000, -0.0003938000000000, -0.0017949100000000 ] - [ -0.0033211500000000, -0.0024703300000000, -0.0063268000000000 ] - [ -0.0002894200000000, -0.0004510700000000, -0.0002026800000000 ] - [ 0.0001497900000000, -0.0011508500000000, 0.0010978600000000 ] - [ -0.0010762400000000, 0.0079745000000000, 0.0008418600000000 ] - [ -0.0007278100000000, -0.0020574100000000, 0.0019532500000000 ] - [ -0.0072806400000000, -0.0016278100000000, -0.0013727600000000 ] - [ -0.0010916200000000, 0.0009460900000000, -0.0016516000000000 ] - [ -0.0034949200000000, -0.0008817800000000, 0.0032398100000000 ] - [ -0.0106097200000000, 0.0007922000000000, 0.0046578000000000 ] - [ -0.0013902600000000, -0.0004974200000000, 0.0042677800000000 ] - [ -0.0006008600000000, -0.0016647900000000, -0.0023165400000000 ] - [ 0.0018864900000000, 0.0024541800000000, -0.0040964300000000 ] - [ 0.0026434100000000, -0.0012901700000000, -0.0048359800000000 ] - [ -0.0004803400000000, 0.0012569500000000, 0.0013802300000000 ] - [ 0.0001787300000000, 0.0015019100000000, 0.0025706500000000 ] - [ 0.0005645900000000, -0.0006411000000000, -0.0015257100000000 ] - [ 0.0000352100000000, 0.0009066500000000, -0.0015204600000000 ] - [ 0.0007742700000000, 0.0003728400000000, 0.0020643800000000 ] - [ 0.0036749700000000, 0.0021346600000000, 0.0041357800000000 ] - [ 0.0036422000000000, -0.0013198600000000, 0.0041263600000000 ] - [ 0.0005991000000000, -0.0002654100000000, 0.0019706100000000 ] - [ 0.0060830100000000, -0.0059666100000000, -0.0025036100000000 ] - [ 0.0013445300000000, 0.0008717800000000, -0.0013537100000000 ] - [ 0.0029145600000000, -0.0027755600000000, 0.0010898200000000 ] - [ 0.0008796500000000, -0.0007737500000000, -0.0008869900000000 ] - [ 0.0000461000000000, -0.0015533300000000, 0.0017047300000000 ] - [ 0.0001568400000000, -0.0006912200000000, 0.0024755900000000 ] - [ 0.0104230500000000, 0.0051092000000000, -0.0009157400000000 ] - [ 0.0003231500000000, 0.0007161900000000, 0.0011483000000000 ] - [ 0.0028200700000000, 0.0026835600000000, 0.0003845400000000 ] - [ 0.0004259600000000, 0.0015333200000000, -0.0011385000000000 ] - [ 0.0075345500000000, -0.0011038100000000, 0.0014229500000000 ] - [ 0.0013074800000000, -0.0008842000000000, 0.0026432700000000 ] - [ -0.0001205400000000, -0.0015995900000000, -0.0034156300000000 ] - [ 0.0001475900000000, -0.0002666900000000, -0.0042939600000000 ] - [ -0.0033764100000000, 0.0010622700000000, 0.0002324200000000 ] - [ -0.0008577000000000, 0.0012345200000000, -0.0028665800000000 ] - [ 0.0016120800000000, 0.0010060800000000, 0.0034211800000000 ] - [ 0.0013696200000000, 0.0012878800000000, 0.0032750300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015748800000000, -0.0139191100000000, -0.0001306400000000 ] - [ -0.0002927200000000, 0.0022451900000000, -0.0000328600000000 ] - [ 0.0007327100000000, 0.0024523400000000, -0.0005070900000000 ] - [ -0.0002789700000000, 0.0016462000000000, 0.0000573600000000 ] - [ -0.0077314700000000, 0.0078726100000000, 0.0048198500000000 ] - [ 0.0166148800000000, 0.0120465000000000, -0.0122196300000000 ] - [ -0.0003774200000000, -0.0067620900000000, -0.0040055900000000 ] - [ 0.0002920000000000, 0.0055304000000000, 0.0003773900000000 ] - [ 0.0084827800000000, 0.0168998600000000, -0.0085205000000000 ] - [ -0.0238222600000000, 0.0188271700000000, 0.0155503400000000 ] - [ -0.0021551200000000, -0.0153465000000000, -0.0005147900000000 ] - [ 0.0004344700000000, 0.0047348000000000, -0.0007299500000000 ] - [ -0.0025070300000000, -0.0086593200000000, 0.0007980100000000 ] - [ -0.0003208300000000, 0.0044500300000000, 0.0003966700000000 ] - [ -0.0000794400000000, 0.0004543600000000, 0.0001722300000000 ] - [ 0.0004765100000000, -0.0000023200000000, 0.0000172500000000 ] - [ 0.0034252800000000, -0.0557801600000000, 0.0026853900000000 ] - [ 0.0006174200000000, 0.0105657000000000, -0.0013891300000000 ] - [ 0.0027977200000000, 0.0065473200000000, 0.0081874000000000 ] - [ -0.0040753100000000, 0.0065519500000000, -0.0043963200000000 ] - [ 0.0019035900000000, -0.0083281500000000, 0.0014350000000000 ] - [ -0.0004671400000000, 0.0011771600000000, 0.0013019300000000 ] - [ -0.0000149400000000, 0.0004519500000000, -0.0018265100000000 ] - [ 0.0001687200000000, -0.0011106200000000, -0.0006778400000000 ] - [ 0.0012200600000000, 0.0028478500000000, -0.0012358500000000 ] - [ -0.0001117700000000, 0.0028299300000000, -0.0014293600000000 ] - [ 0.0009168400000000, -0.0022239200000000, 0.0008491600000000 ] - [ -0.0003122200000000, 0.0041834700000000, 0.0014209900000000 ] - [ -0.0029354700000000, 0.0008089800000000, -0.0019980500000000 ] - [ 0.0065941700000000, -0.0023328900000000, 0.0094281800000000 ] - [ 0.0005157900000000, -0.0036913800000000, -0.0016216500000000 ] - [ -0.0000386100000000, -0.0000172100000000, -0.0013186800000000 ] - [ -0.0002478300000000, -0.0015365300000000, -0.0022192500000000 ] - [ 0.0010528200000000, 0.0013205200000000, 0.0003544100000000 ] - [ -0.0026880500000000, 0.0004476000000000, 0.0096792600000000 ] - [ 0.0011096200000000, -0.0044608700000000, -0.0015320600000000 ] - [ 0.0003429700000000, 0.0017715600000000, -0.0049212700000000 ] - [ 0.0006198700000000, -0.0041001800000000, 0.0035054100000000 ] - [ -0.0009734800000000, 0.0120000800000000, -0.0002117200000000 ] - [ -0.0008971500000000, -0.0051597600000000, -0.0025806900000000 ] - [ -0.0002673900000000, -0.0047749300000000, 0.0002549200000000 ] - [ 0.0015035900000000, 0.0021541700000000, -0.0081448700000000 ] - [ -0.0002152300000000, 0.0001401500000000, -0.0003380900000000 ] - [ 0.0000906500000000, -0.0024531300000000, 0.0015275700000000 ] - [ -0.0066801500000000, -0.0002337600000000, -0.0007568200000000 ] - [ 0.0030044600000000, -0.0034969900000000, 0.0028397500000000 ] - [ 0.0034624300000000, 0.0142628500000000, -0.0035789400000000 ] - [ -0.0006578000000000, -0.0019692400000000, -0.0016533500000000 ] - [ 0.0017333200000000, -0.0104251000000000, 0.0038935500000000 ] - [ 0.0011761200000000, 0.0020434500000000, -0.0004475400000000 ] - [ -0.0005883600000000, 0.0027511600000000, -0.0043347900000000 ] - [ -0.0004712800000000, -0.0037816100000000, -0.0024351600000000 ] - [ -0.0031573600000000, 0.0007610700000000, -0.0006874800000000 ] - [ 0.0013296700000000, 0.0000313100000000, -0.0039351100000000 ] - [ -0.0004462300000000, 0.0044051100000000, 0.0041998700000000 ] - [ 0.0003698400000000, -0.0007806100000000, 0.0029155800000000 ] - [ -0.0002639600000000, 0.0014206200000000, -0.0015629500000000 ] - [ 0.0002186200000000, -0.0010899900000000, -0.0018526700000000 ] - [ 0.0005006400000000, -0.0015235300000000, 0.0017564200000000 ] - [ -0.0005381000000000, 0.0026761800000000, 0.0016684700000000 ] - [ -0.0003317300000000, 0.0014098500000000, 0.0015913500000000 ] - [ 0.0002142000000000, -0.0017807200000000, 0.0019594400000000 ] - [ 0.0050064900000000, 0.0006135700000000, -0.0009801500000000 ] - [ -0.0022390100000000, -0.0034855300000000, -0.0027838700000000 ] - [ 0.0001326700000000, -0.0002065300000000, -0.0006205400000000 ] - [ -0.0004610400000000, -0.0028729600000000, -0.0012645400000000 ] - [ -0.0000390500000000, -0.0027390200000000, 0.0016141500000000 ] - [ 0.0004331200000000, 0.0011699500000000, 0.0006980800000000 ] - [ -0.0051507200000000, 0.0060615600000000, 0.0001784000000000 ] - [ 0.0010458900000000, -0.0014426600000000, 0.0014922600000000 ] - [ -0.0010419300000000, 0.0026633600000000, -0.0019656900000000 ] - [ 0.0001496100000000, 0.0002290500000000, -0.0010546300000000 ] - [ 0.0003062000000000, 0.0013823600000000, 0.0026357500000000 ] - [ 0.0004397400000000, -0.0028706300000000, 0.0027236500000000 ] - [ 0.0011562500000000, -0.0020477700000000, -0.0035134500000000 ] - [ -0.0032928300000000, -0.0006457200000000, -0.0008496800000000 ] - [ 0.0033821700000000, 0.0074952100000000, 0.0008733400000000 ] - [ -0.0002793600000000, -0.0007512800000000, -0.0027238300000000 ] - [ -0.0005717100000000, 0.0015238700000000, 0.0023229000000000 ] - [ 0.0014716700000000, 0.0009443500000000, 0.0033218800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015183400000000, 0.0103725500000000, 0.0001387800000000 ] - [ 0.0002822000000000, -0.0058451500000000, 0.0000278500000000 ] - [ -0.0007392300000000, 0.0011580600000000, 0.0005014600000000 ] - [ 0.0002835000000000, 0.0019339600000000, -0.0000619100000000 ] - [ 0.0078438000000000, -0.0115194500000000, -0.0049019500000000 ] - [ -0.0164355100000000, -0.0155496200000000, 0.0120710200000000 ] - [ 0.0004301900000000, 0.0103814900000000, 0.0039152600000000 ] - [ -0.0002781300000000, -0.0019472600000000, -0.0003665000000000 ] - [ -0.0086425900000000, -0.0170235900000000, 0.0086435700000000 ] - [ 0.0235153500000000, -0.0186673100000000, -0.0153617000000000 ] - [ 0.0021514200000000, 0.0154077000000000, 0.0005954900000000 ] - [ -0.0004335300000000, -0.0047420300000000, 0.0007183300000000 ] - [ 0.0023630300000000, 0.0087076900000000, -0.0007787000000000 ] - [ 0.0003282500000000, -0.0044559100000000, -0.0003941100000000 ] - [ 0.0000800200000000, -0.0004391100000000, -0.0001792500000000 ] - [ -0.0004860500000000, -0.0000119200000000, -0.0000128500000000 ] - [ -0.0028467300000000, 0.0581764200000000, -0.0053809100000000 ] - [ -0.0002520500000000, -0.0068003100000000, -0.0013800100000000 ] - [ -0.0031925200000000, -0.0027518600000000, -0.0054829900000000 ] - [ 0.0036890900000000, -0.0027476900000000, 0.0071143600000000 ] - [ -0.0022606300000000, 0.0045449700000000, 0.0013182300000000 ] - [ 0.0000942000000000, -0.0049928200000000, 0.0014652200000000 ] - [ 0.0003762600000000, -0.0042524100000000, -0.0009325400000000 ] - [ 0.0001889700000000, -0.0027085400000000, -0.0020758000000000 ] - [ -0.0008623100000000, 0.0009670100000000, -0.0015284300000000 ] - [ 0.0004752400000000, 0.0009481100000000, -0.0013333000000000 ] - [ -0.0013054400000000, 0.0060443400000000, 0.0019367100000000 ] - [ -0.0000499300000000, -0.0003816500000000, 0.0013397800000000 ] - [ 0.0026065800000000, -0.0046090000000000, 0.0047972500000000 ] - [ -0.0069072100000000, -0.0015219200000000, -0.0066055900000000 ] - [ -0.0001591600000000, -0.0001078600000000, -0.0011560600000000 ] - [ 0.0004036300000000, -0.0037951500000000, -0.0014463100000000 ] - [ 0.0001659200000000, 0.0020574500000000, -0.0013688600000000 ] - [ -0.0011477500000000, -0.0007897000000000, -0.0039691400000000 ] - [ 0.0027667700000000, 0.0000139000000000, -0.0061167100000000 ] - [ -0.0010212700000000, 0.0049723300000000, 0.0051046600000000 ] - [ -0.0002455800000000, -0.0023715000000000, 0.0085052500000000 ] - [ -0.0005385000000000, 0.0035916600000000, 0.0000987100000000 ] - [ 0.0006159200000000, -0.0123272800000000, -0.0033732500000000 ] - [ 0.0008326500000000, 0.0046517900000000, -0.0010080100000000 ] - [ 0.0000761800000000, 0.0022747000000000, -0.0026165300000000 ] - [ -0.0017114500000000, -0.0045969100000000, 0.0058020700000000 ] - [ 0.0004177800000000, -0.0026608900000000, 0.0026762300000000 ] - [ 0.0001105500000000, -0.0000457100000000, 0.0008145400000000 ] - [ 0.0068456800000000, 0.0026451200000000, 0.0031087800000000 ] - [ -0.0027778300000000, 0.0060104700000000, -0.0004956700000000 ] - [ -0.0035836400000000, -0.0115979400000000, 0.0009706500000000 ] - [ 0.0004594300000000, 0.0044848500000000, -0.0006729600000000 ] - [ -0.0008165800000000, 0.0080512400000000, 0.0015746500000000 ] - [ -0.0001774900000000, -0.0034933900000000, 0.0060311700000000 ] - [ -0.0003633600000000, -0.0052209600000000, -0.0011681300000000 ] - [ -0.0004558400000000, 0.0013423900000000, -0.0030493400000000 ] - [ 0.0022378000000000, 0.0016788400000000, -0.0048120900000000 ] - [ -0.0022501900000000, 0.0024248200000000, -0.0015509100000000 ] - [ 0.0013699400000000, -0.0019742600000000, 0.0012851600000000 ] - [ 0.0005528000000000, 0.0032226500000000, 0.0025754100000000 ] - [ 0.0001815800000000, -0.0009191600000000, -0.0020232800000000 ] - [ -0.0003007300000000, 0.0016167300000000, -0.0017425500000000 ] - [ -0.0004229200000000, 0.0020477900000000, 0.0018387700000000 ] - [ 0.0006398500000000, -0.0021288300000000, 0.0019372100000000 ] - [ 0.0004163400000000, -0.0019309600000000, 0.0020023900000000 ] - [ -0.0001311300000000, 0.0012585300000000, 0.0016346100000000 ] - [ -0.0050992100000000, -0.0011828200000000, -0.0026306800000000 ] - [ 0.0021399800000000, 0.0029650300000000, -0.0008162500000000 ] - [ -0.0003134700000000, -0.0023306300000000, -0.0017122800000000 ] - [ 0.0002568600000000, 0.0003655300000000, -0.0010674800000000 ] - [ 0.0002393900000000, 0.0002318900000000, 0.0007198400000000 ] - [ -0.0002289400000000, -0.0036597500000000, 0.0016429300000000 ] - [ 0.0054025900000000, -0.0034856100000000, 0.0021444300000000 ] - [ -0.0008583800000000, 0.0039594400000000, 0.0008427800000000 ] - [ 0.0008463400000000, -0.0001621200000000, -0.0003620300000000 ] - [ -0.0003435200000000, 0.0022907400000000, -0.0012819200000000 ] - [ 0.0006279500000000, -0.0038380900000000, 0.0028529200000000 ] - [ 0.0004953600000000, 0.0004368400000000, 0.0027646300000000 ] - [ -0.0020972900000000, -0.0003975500000000, -0.0019664800000000 ] - [ 0.0023617400000000, -0.0017853700000000, -0.0046317200000000 ] - [ -0.0042256900000000, -0.0050790600000000, -0.0062743500000000 ] - [ -0.0006569900000000, 0.0031998500000000, -0.0027674200000000 ] - [ 0.0015031600000000, 0.0009086300000000, 0.0031734900000000 ] - [ -0.0005371800000000, 0.0015035000000000, 0.0021723300000000 ]- atom: 17 displacement: [ -0.0031884234054746, 0.0000000000000000, 0.0094780776630824 ] forces: - [ 0.0005439800000000, -0.0030111100000000, -0.0076951500000000 ] - [ -0.0000514800000000, -0.0017767500000000, -0.0011146300000000 ] - [ -0.0000686700000000, 0.0017919500000000, 0.0019279900000000 ] - [ 0.0005617400000000, 0.0014724800000000, 0.0024582200000000 ] - [ -0.0037278700000000, 0.0056651200000000, -0.0039486600000000 ] - [ -0.0078854600000000, -0.0182418400000000, -0.0054338400000000 ] - [ 0.0016664300000000, 0.0018082800000000, 0.0217564300000000 ] - [ 0.0002926700000000, 0.0017125000000000, 0.0010327100000000 ] - [ -0.0044942400000000, -0.0124952500000000, -0.0044734600000000 ] - [ -0.0057022900000000, 0.0168203400000000, -0.0013961400000000 ] - [ 0.0038301600000000, 0.0069730100000000, 0.0309997400000000 ] - [ -0.0002730700000000, -0.0006894900000000, 0.0019646200000000 ] - [ 0.0065689500000000, 0.0003607100000000, -0.0099186600000000 ] - [ 0.0001648400000000, -0.0003957800000000, -0.0014006700000000 ] - [ 0.0003136100000000, -0.0002506800000000, 0.0014146800000000 ] - [ -0.0000267400000000, 0.0000777500000000, 0.0022386300000000 ] - [ 0.0161158300000000, 0.0044048400000000, -0.0504793000000000 ] - [ 0.0003199900000000, 0.0017558200000000, -0.0026292000000000 ] - [ 0.0038937300000000, 0.0061108800000000, 0.0005916300000000 ] - [ 0.0048709600000000, -0.0036053100000000, 0.0009185900000000 ] - [ -0.0085681800000000, -0.0025135000000000, 0.0055585200000000 ] - [ -0.0005851300000000, -0.0018937400000000, 0.0015477200000000 ] - [ -0.0010226700000000, -0.0015526400000000, 0.0030484600000000 ] - [ -0.0020579100000000, -0.0025545800000000, 0.0060502300000000 ] - [ -0.0010590100000000, 0.0019564100000000, -0.0024469400000000 ] - [ -0.0015184200000000, 0.0017047100000000, -0.0025996700000000 ] - [ -0.0072965100000000, 0.0027744100000000, 0.0038681700000000 ] - [ -0.0003603100000000, 0.0018224700000000, 0.0015794800000000 ] - [ 0.0015684900000000, -0.0042392700000000, 0.0019163700000000 ] - [ 0.0032595100000000, 0.0035386900000000, 0.0027915300000000 ] - [ 0.0028745000000000, -0.0015756000000000, 0.0024607900000000 ] - [ 0.0005165100000000, -0.0020359700000000, -0.0006026300000000 ] - [ 0.0001512100000000, 0.0006361100000000, -0.0024308600000000 ] - [ -0.0014091000000000, 0.0021458100000000, -0.0075906100000000 ] - [ 0.0041775900000000, 0.0059192100000000, -0.0019473600000000 ] - [ 0.0000639900000000, -0.0010227800000000, 0.0017895700000000 ] - [ 0.0001476600000000, -0.0078921200000000, -0.0013864700000000 ] - [ -0.0004395300000000, 0.0020796400000000, 0.0005613300000000 ] - [ -0.0026965100000000, 0.0017264200000000, 0.0054776400000000 ] - [ 0.0002586600000000, 0.0004234200000000, -0.0007765100000000 ] - [ -0.0000979800000000, 0.0007628100000000, -0.0025342300000000 ] - [ 0.0038929700000000, -0.0079758700000000, -0.0088785500000000 ] - [ -0.0002607200000000, -0.0019145100000000, -0.0034504400000000 ] - [ 0.0001306000000000, -0.0011610000000000, 0.0004382400000000 ] - [ 0.0006668400000000, 0.0022050700000000, 0.0065333600000000 ] - [ 0.0004722200000000, 0.0001453600000000, 0.0029539300000000 ] - [ -0.0022380700000000, -0.0017232700000000, 0.0047593600000000 ] - [ -0.0001246400000000, 0.0003117400000000, -0.0007949600000000 ] - [ -0.0013347000000000, 0.0003336200000000, 0.0056671100000000 ] - [ -0.0041889800000000, -0.0008473100000000, 0.0113634000000000 ] - [ -0.0080682500000000, -0.0036301800000000, -0.0060040500000000 ] - [ -0.0007184000000000, -0.0002777000000000, -0.0029685700000000 ] - [ 0.0020354100000000, 0.0024724400000000, -0.0025947700000000 ] - [ 0.0014301200000000, 0.0000467200000000, -0.0027939200000000 ] - [ 0.0052677100000000, 0.0006209500000000, -0.0045616300000000 ] - [ 0.0007771000000000, 0.0016149400000000, 0.0020202400000000 ] - [ -0.0012970000000000, 0.0010759900000000, -0.0042824800000000 ] - [ -0.0001460000000000, 0.0003686100000000, -0.0028107000000000 ] - [ -0.0003735400000000, 0.0007386100000000, 0.0018984300000000 ] - [ -0.0018223600000000, -0.0011620400000000, 0.0018948400000000 ] - [ 0.0010220300000000, 0.0003022700000000, 0.0019937700000000 ] - [ -0.0001846200000000, -0.0004349100000000, 0.0017247800000000 ] - [ 0.0012472300000000, -0.0002318800000000, 0.0014488100000000 ] - [ 0.0008853600000000, 0.0010553100000000, 0.0001085800000000 ] - [ -0.0013105300000000, -0.0000664000000000, -0.0022404000000000 ] - [ -0.0006072100000000, -0.0015034500000000, -0.0013485300000000 ] - [ 0.0000353200000000, -0.0011967800000000, 0.0003947700000000 ] - [ -0.0011370700000000, -0.0026300600000000, -0.0015758500000000 ] - [ 0.0045983300000000, 0.0009300900000000, 0.0062329000000000 ] - [ 0.0004941300000000, 0.0007098900000000, 0.0019780400000000 ] - [ 0.0001738600000000, 0.0008807200000000, -0.0005784200000000 ] - [ -0.0002955600000000, 0.0016903800000000, -0.0009460500000000 ] - [ 0.0018916500000000, -0.0013026400000000, 0.0042073000000000 ] - [ 0.0007214300000000, -0.0010146000000000, 0.0031833400000000 ] - [ 0.0002436800000000, -0.0017080400000000, -0.0036202600000000 ] - [ 0.0012779200000000, -0.0002204100000000, -0.0046758600000000 ] - [ -0.0048443900000000, 0.0008260500000000, 0.0033692200000000 ] - [ -0.0007421100000000, 0.0015456900000000, -0.0023722000000000 ] - [ 0.0000559500000000, 0.0011499400000000, 0.0016972900000000 ] - [ -0.0004456600000000, 0.0012792500000000, 0.0014819000000000 ]- atom: 17 displacement: [ 0.0031884234054746, 0.0000000000000000, -0.0094780776630824 ] forces: - [ -0.0004424200000000, -0.0005552900000000, 0.0078027600000000 ] - [ 0.0000629400000000, -0.0018202200000000, 0.0011346700000000 ] - [ 0.0000561300000000, 0.0017941800000000, -0.0019421300000000 ] - [ -0.0005738900000000, 0.0021326000000000, -0.0024765300000000 ] - [ 0.0037506000000000, -0.0092963100000000, 0.0040209600000000 ] - [ 0.0078832700000000, 0.0147583500000000, 0.0055687700000000 ] - [ -0.0015542800000000, 0.0017668900000000, -0.0215619100000000 ] - [ -0.0002772400000000, 0.0018703600000000, -0.0010395000000000 ] - [ 0.0044800200000000, 0.0124576400000000, 0.0043370400000000 ] - [ 0.0057133100000000, -0.0167825800000000, 0.0011922400000000 ] - [ -0.0038890100000000, -0.0070086700000000, -0.0314028800000000 ] - [ 0.0002732800000000, 0.0006900000000000, -0.0019633400000000 ] - [ -0.0066506200000000, -0.0003599800000000, 0.0099157500000000 ] - [ -0.0001686400000000, 0.0003909100000000, 0.0013951500000000 ] - [ -0.0003099900000000, 0.0002424200000000, -0.0014110500000000 ] - [ 0.0000306400000000, -0.0000714600000000, -0.0022389000000000 ] - [ -0.0159750000000000, -0.0012511800000000, 0.0484690600000000 ] - [ 0.0000436700000000, 0.0020406000000000, -0.0001259000000000 ] - [ -0.0042972000000000, -0.0023234000000000, 0.0022150500000000 ] - [ -0.0052696000000000, 0.0074414800000000, 0.0018853800000000 ] - [ 0.0081218600000000, -0.0012957300000000, -0.0028095800000000 ] - [ 0.0002200400000000, -0.0019174400000000, 0.0012066800000000 ] - [ 0.0013882400000000, -0.0022748200000000, -0.0058177000000000 ] - [ 0.0024183400000000, -0.0012227400000000, -0.0087911900000000 ] - [ 0.0014335000000000, 0.0018592100000000, -0.0003194000000000 ] - [ 0.0019004300000000, 0.0020907500000000, -0.0001610200000000 ] - [ 0.0070088200000000, 0.0010349100000000, -0.0011030400000000 ] - [ -0.0000025700000000, 0.0019826600000000, 0.0011892000000000 ] - [ -0.0019296700000000, 0.0004341200000000, 0.0008278900000000 ] - [ -0.0036272900000000, -0.0073520300000000, -0.0000686800000000 ] - [ -0.0025302200000000, -0.0022317500000000, -0.0052506600000000 ] - [ -0.0001527700000000, -0.0017733800000000, -0.0021649800000000 ] - [ -0.0002316000000000, -0.0001127600000000, -0.0011633700000000 ] - [ 0.0013359200000000, -0.0016403300000000, 0.0040112700000000 ] - [ -0.0041083900000000, -0.0053876300000000, 0.0056626900000000 ] - [ 0.0000084700000000, 0.0015387500000000, 0.0018255000000000 ] - [ -0.0000424300000000, 0.0074163500000000, 0.0049027900000000 ] - [ 0.0005277500000000, -0.0026041500000000, 0.0030162700000000 ] - [ 0.0023994200000000, -0.0021102400000000, -0.0090610800000000 ] - [ -0.0003461200000000, -0.0009561400000000, -0.0028173500000000 ] - [ -0.0001043800000000, -0.0032487300000000, 0.0002027500000000 ] - [ -0.0040564800000000, 0.0053820000000000, 0.0065276800000000 ] - [ 0.0004698600000000, -0.0005824300000000, 0.0058075000000000 ] - [ 0.0000755400000000, -0.0013503200000000, 0.0019068600000000 ] - [ -0.0005385200000000, 0.0002239000000000, -0.0041923600000000 ] - [ -0.0002908100000000, 0.0023939700000000, -0.0006372700000000 ] - [ 0.0022425800000000, 0.0046815800000000, -0.0079492100000000 ] - [ -0.0000740800000000, 0.0022054000000000, -0.0015540600000000 ] - [ 0.0022637600000000, -0.0028056500000000, -0.0001678900000000 ] - [ 0.0051350600000000, -0.0014835900000000, -0.0058764600000000 ] - [ 0.0072116600000000, 0.0012043500000000, 0.0005054500000000 ] - [ -0.0002061000000000, -0.0021667500000000, -0.0025258700000000 ] - [ -0.0029554000000000, -0.0000182600000000, -0.0028747700000000 ] - [ -0.0023546200000000, 0.0023986300000000, -0.0026696200000000 ] - [ -0.0043579500000000, 0.0018139000000000, 0.0100650000000000 ] - [ 0.0001438700000000, 0.0008256700000000, 0.0034706600000000 ] - [ 0.0011992400000000, -0.0005451600000000, 0.0006847300000000 ] - [ 0.0000596600000000, 0.0001490600000000, -0.0007767200000000 ] - [ 0.0004582100000000, -0.0002121700000000, 0.0017012000000000 ] - [ 0.0019243300000000, 0.0016867700000000, 0.0017014600000000 ] - [ -0.0009606500000000, -0.0008276100000000, 0.0015856000000000 ] - [ 0.0002650000000000, -0.0000785700000000, 0.0018608900000000 ] - [ -0.0013101300000000, -0.0003055400000000, -0.0050608100000000 ] - [ -0.0009712000000000, -0.0015795800000000, -0.0037149800000000 ] - [ 0.0011247800000000, -0.0024498900000000, -0.0000860300000000 ] - [ 0.0004133200000000, -0.0010077000000000, -0.0009783100000000 ] - [ 0.0001633700000000, -0.0013064500000000, 0.0019496700000000 ] - [ 0.0013179700000000, 0.0001138400000000, 0.0039244400000000 ] - [ -0.0043846800000000, 0.0015865600000000, -0.0039427000000000 ] - [ -0.0002978000000000, 0.0018040900000000, 0.0003511600000000 ] - [ -0.0003877700000000, 0.0016266400000000, -0.0017731600000000 ] - [ 0.0000938800000000, 0.0008151600000000, -0.0013981500000000 ] - [ -0.0009662900000000, -0.0011428300000000, 0.0012954900000000 ] - [ 0.0002095700000000, -0.0014245200000000, 0.0023075700000000 ] - [ -0.0011801300000000, -0.0007280300000000, -0.0018716400000000 ] - [ -0.0022150800000000, -0.0022278600000000, -0.0008224400000000 ] - [ 0.0041003300000000, 0.0016314900000000, -0.0085652100000000 ] - [ -0.0001860400000000, 0.0009006600000000, -0.0031095300000000 ] - [ 0.0008702000000000, 0.0012930900000000, 0.0037970700000000 ] - [ 0.0013782500000000, 0.0011609500000000, 0.0040130900000000 ]- atom: 33 displacement: [ 0.0099999924319826, 0.0000000000000000, -0.0000123028569868 ] forces: - [ -0.0002806600000000, -0.0011116100000000, 0.0000261300000000 ] - [ -0.0014243200000000, -0.0018279900000000, 0.0019354800000000 ] - [ 0.0139500000000000, -0.0076011200000000, 0.0100570700000000 ] - [ 0.0013285400000000, 0.0018699100000000, -0.0000694000000000 ] - [ -0.0005653800000000, -0.0042193700000000, -0.0027567200000000 ] - [ -0.0002571200000000, -0.0010859200000000, -0.0003485800000000 ] - [ -0.0019558100000000, -0.0006647000000000, 0.0009480700000000 ] - [ -0.0061079400000000, 0.0043719400000000, 0.0041424700000000 ] - [ 0.0036827100000000, -0.0017840600000000, 0.0034968100000000 ] - [ 0.0004073000000000, 0.0007009200000000, 0.0008348000000000 ] - [ 0.0027882000000000, 0.0001325400000000, 0.0005968000000000 ] - [ 0.0297669500000000, -0.0209359900000000, 0.0157444100000000 ] - [ -0.0010499500000000, 0.0015038900000000, -0.0026119400000000 ] - [ -0.0019294700000000, -0.0019185800000000, -0.0036200300000000 ] - [ -0.0089478400000000, -0.0011225200000000, 0.0011208800000000 ] - [ -0.0010808600000000, -0.0001782500000000, 0.0007747300000000 ] - [ 0.0003787800000000, 0.0016960800000000, -0.0011117900000000 ] - [ 0.0012085900000000, 0.0030005500000000, -0.0024667700000000 ] - [ 0.0030337300000000, 0.0046602400000000, 0.0068568300000000 ] - [ 0.0009977100000000, 0.0008249700000000, 0.0018115600000000 ] - [ 0.0015986600000000, -0.0013292100000000, 0.0014736500000000 ] - [ 0.0036068400000000, -0.0016090700000000, 0.0027343000000000 ] - [ 0.0085080400000000, -0.0009065000000000, -0.0014107700000000 ] - [ 0.0003902800000000, -0.0010437100000000, -0.0009961200000000 ] - [ -0.0004429800000000, 0.0016806400000000, -0.0029039800000000 ] - [ 0.0000900800000000, 0.0021630700000000, -0.0015225900000000 ] - [ -0.0008986500000000, 0.0014398100000000, 0.0006984800000000 ] - [ -0.0037972100000000, 0.0024881500000000, -0.0018237200000000 ] - [ -0.0037562500000000, -0.0022787300000000, 0.0012314900000000 ] - [ -0.0007241700000000, -0.0017320700000000, 0.0009656700000000 ] - [ -0.0012145600000000, 0.0002716700000000, -0.0008742100000000 ] - [ -0.0059522900000000, -0.0069284200000000, -0.0021077800000000 ] - [ -0.0762869900000000, 0.0512800000000000, -0.0431195400000000 ] - [ -0.0007939200000000, -0.0001295900000000, -0.0018247200000000 ] - [ -0.0006514900000000, 0.0018321400000000, -0.0016354000000000 ] - [ -0.0006564400000000, -0.0006897100000000, 0.0011756900000000 ] - [ -0.0019651900000000, 0.0004908400000000, 0.0024437800000000 ] - [ -0.0008104200000000, -0.0024594900000000, 0.0031376300000000 ] - [ -0.0003248200000000, -0.0005505000000000, -0.0020940300000000 ] - [ -0.0008862600000000, 0.0002834000000000, -0.0030576700000000 ] - [ -0.0000318700000000, -0.0018945400000000, -0.0051690300000000 ] - [ -0.0001297800000000, -0.0013756600000000, -0.0014503700000000 ] - [ -0.0039999500000000, -0.0049653900000000, -0.0002439500000000 ] - [ -0.0043411300000000, -0.0012035200000000, 0.0005477300000000 ] - [ 0.0001169300000000, 0.0001363400000000, -0.0015157800000000 ] - [ -0.0003054900000000, 0.0014113600000000, 0.0002333200000000 ] - [ -0.0005931900000000, 0.0013913200000000, -0.0011537700000000 ] - [ -0.0003563100000000, 0.0006155600000000, 0.0085855700000000 ] - [ 0.0003249900000000, -0.0005779700000000, 0.0030509300000000 ] - [ 0.0004852400000000, -0.0014769700000000, 0.0028178900000000 ] - [ -0.0009996000000000, -0.0019348500000000, -0.0027026700000000 ] - [ -0.0003511700000000, 0.0044923800000000, -0.0081845600000000 ] - [ -0.0047764000000000, 0.0012567900000000, -0.0005042000000000 ] - [ -0.0007929400000000, 0.0005187400000000, -0.0027933900000000 ] - [ -0.0001986400000000, 0.0029578500000000, 0.0031567900000000 ] - [ 0.0201062800000000, -0.0101187400000000, 0.0055543700000000 ] - [ 0.0046223600000000, 0.0010376900000000, -0.0013952500000000 ] - [ 0.0046067400000000, 0.0006909300000000, -0.0016088200000000 ] - [ 0.0050262500000000, 0.0025287700000000, 0.0074703800000000 ] - [ -0.0001068500000000, -0.0007596200000000, 0.0017762300000000 ] - [ 0.0005908300000000, -0.0004195300000000, 0.0015876100000000 ] - [ 0.0024566600000000, 0.0000315800000000, 0.0009724900000000 ] - [ 0.0008725500000000, 0.0006253400000000, -0.0004238800000000 ] - [ 0.0001694000000000, -0.0006655900000000, -0.0011457100000000 ] - [ 0.0048582200000000, -0.0079934600000000, 0.0030613700000000 ] - [ -0.0006015500000000, -0.0004051100000000, -0.0002148200000000 ] - [ 0.0046608000000000, -0.0016245300000000, 0.0010665700000000 ] - [ 0.0007510700000000, -0.0010681100000000, 0.0013183200000000 ] - [ 0.0002739100000000, 0.0010971100000000, 0.0015349000000000 ] - [ 0.0008721600000000, 0.0014729700000000, 0.0035220100000000 ] - [ 0.0012384200000000, 0.0010125200000000, -0.0015364000000000 ] - [ 0.0008975800000000, 0.0010230800000000, -0.0016230300000000 ] - [ 0.0003579400000000, -0.0014229800000000, 0.0031142000000000 ] - [ -0.0001008000000000, -0.0009640100000000, 0.0025657200000000 ] - [ 0.0028865600000000, -0.0018909000000000, 0.0014642500000000 ] - [ -0.0000056000000000, -0.0013192900000000, -0.0029356500000000 ] - [ 0.0007936400000000, 0.0008854200000000, -0.0027667000000000 ] - [ 0.0021178200000000, 0.0015440700000000, -0.0031331000000000 ] - [ 0.0092000700000000, -0.0038880100000000, -0.0012167600000000 ] - [ 0.0004294500000000, 0.0026553200000000, 0.0024662300000000 ]- atom: 33 displacement: [ -0.0099999924319826, 0.0000000000000000, 0.0000123028569868 ] forces: - [ 0.0002737300000000, -0.0024844800000000, -0.0000333500000000 ] - [ 0.0013996400000000, -0.0017593800000000, -0.0019303400000000 ] - [ -0.0142583000000000, 0.0118159400000000, -0.0106279000000000 ] - [ -0.0013683200000000, 0.0016964700000000, 0.0000570400000000 ] - [ 0.0005918000000000, 0.0006502900000000, 0.0027635200000000 ] - [ 0.0002542600000000, -0.0025062500000000, 0.0003582700000000 ] - [ 0.0019551600000000, 0.0042182800000000, -0.0009322700000000 ] - [ 0.0061174900000000, -0.0007700900000000, -0.0041066800000000 ] - [ -0.0036591700000000, 0.0017892800000000, -0.0034716900000000 ] - [ -0.0003928700000000, -0.0007112600000000, -0.0008311600000000 ] - [ -0.0027654100000000, -0.0001318300000000, -0.0005936400000000 ] - [ -0.0298889300000000, 0.0205358300000000, -0.0154204700000000 ] - [ 0.0010445800000000, -0.0015091500000000, 0.0026192800000000 ] - [ 0.0019210700000000, 0.0019410200000000, 0.0036393600000000 ] - [ 0.0089596800000000, 0.0011342600000000, -0.0011677800000000 ] - [ 0.0010709400000000, 0.0001900800000000, -0.0007898100000000 ] - [ -0.0000089800000000, 0.0021080500000000, -0.0016470400000000 ] - [ -0.0008373000000000, 0.0008063300000000, -0.0002722100000000 ] - [ -0.0034388600000000, -0.0008129200000000, -0.0040741400000000 ] - [ -0.0013683100000000, 0.0029648900000000, 0.0009562600000000 ] - [ -0.0019605800000000, -0.0024831600000000, 0.0012928800000000 ] - [ -0.0039555000000000, -0.0022143700000000, -0.0000204500000000 ] - [ -0.0074291000000000, -0.0025059000000000, -0.0013723100000000 ] - [ -0.0000008300000000, -0.0027722700000000, -0.0017624700000000 ] - [ 0.0007976600000000, 0.0021280300000000, 0.0001410600000000 ] - [ 0.0002659200000000, 0.0016427400000000, -0.0012473600000000 ] - [ 0.0005351500000000, 0.0023627800000000, 0.0020581000000000 ] - [ 0.0034312800000000, 0.0013108800000000, 0.0045609100000000 ] - [ 0.0034000900000000, -0.0015300500000000, 0.0015459700000000 ] - [ 0.0003629800000000, -0.0020775900000000, 0.0018045100000000 ] - [ 0.0015675300000000, -0.0041049400000000, -0.0018916300000000 ] - [ 0.0063201200000000, 0.0031750900000000, -0.0006681200000000 ] - [ 0.0757918100000000, -0.0513095700000000, 0.0397430900000000 ] - [ 0.0007042600000000, 0.0006617400000000, -0.0017758900000000 ] - [ 0.0007248400000000, -0.0012994500000000, 0.0052000600000000 ] - [ 0.0007128100000000, 0.0012097800000000, 0.0024032100000000 ] - [ 0.0020432600000000, -0.0010210500000000, 0.0011550600000000 ] - [ 0.0008730400000000, 0.0019728000000000, 0.0004283500000000 ] - [ 0.0002407400000000, 0.0000330200000000, -0.0014986500000000 ] - [ 0.0007992900000000, -0.0008131100000000, -0.0005376300000000 ] - [ -0.0001716400000000, -0.0006208600000000, 0.0028108000000000 ] - [ -0.0000766100000000, -0.0011225300000000, -0.0008971900000000 ] - [ 0.0042039200000000, 0.0024183700000000, 0.0025916300000000 ] - [ 0.0045359000000000, -0.0011891200000000, 0.0018077100000000 ] - [ 0.0000800300000000, 0.0023661900000000, 0.0038353100000000 ] - [ 0.0005023900000000, 0.0010995500000000, 0.0021094000000000 ] - [ 0.0003901000000000, 0.0011214900000000, -0.0011835600000000 ] - [ 0.0001079900000000, 0.0018862400000000, -0.0109264000000000 ] - [ 0.0005977000000000, -0.0018671100000000, 0.0024254900000000 ] - [ 0.0004395900000000, -0.0009636100000000, 0.0026684300000000 ] - [ 0.0000663800000000, -0.0005152900000000, -0.0027794100000000 ] - [ -0.0005415000000000, -0.0069406700000000, 0.0027023300000000 ] - [ 0.0038649500000000, 0.0011665700000000, -0.0049707500000000 ] - [ -0.0001348100000000, 0.0019432900000000, -0.0026882800000000 ] - [ 0.0011146800000000, -0.0004962500000000, 0.0023373700000000 ] - [ -0.0188584300000000, 0.0123172800000000, -0.0000027400000000 ] - [ -0.0046929300000000, -0.0004993200000000, -0.0021949700000000 ] - [ -0.0047076200000000, -0.0001972300000000, -0.0019814800000000 ] - [ -0.0049657400000000, -0.0020179900000000, -0.0039182800000000 ] - [ 0.0001991000000000, 0.0012942200000000, 0.0018219000000000 ] - [ -0.0005070800000000, -0.0001023800000000, 0.0020113900000000 ] - [ -0.0023686600000000, -0.0005543800000000, 0.0026315100000000 ] - [ -0.0009607500000000, -0.0011514400000000, -0.0031785100000000 ] - [ -0.0002518900000000, 0.0001394700000000, -0.0024509300000000 ] - [ -0.0050795900000000, 0.0055096000000000, -0.0054109500000000 ] - [ 0.0004157300000000, -0.0021170100000000, -0.0021195900000000 ] - [ -0.0044508600000000, -0.0008880600000000, 0.0012727400000000 ] - [ -0.0005544100000000, -0.0014374200000000, 0.0010201300000000 ] - [ -0.0000748500000000, 0.0014134300000000, 0.0008047300000000 ] - [ -0.0006824900000000, 0.0010381400000000, -0.0011915100000000 ] - [ -0.0014350900000000, 0.0014998700000000, -0.0007842100000000 ] - [ -0.0010899400000000, 0.0014861600000000, -0.0007049500000000 ] - [ 0.0005770600000000, -0.0010190500000000, 0.0023730000000000 ] - [ 0.0010548400000000, -0.0014823100000000, 0.0029246000000000 ] - [ -0.0038287300000000, -0.0005600600000000, -0.0069359300000000 ] - [ -0.0009244600000000, -0.0011238600000000, -0.0025535500000000 ] - [ -0.0017240300000000, 0.0015589400000000, -0.0027261000000000 ] - [ -0.0030515500000000, 0.0008939700000000, -0.0023656600000000 ] - [ -0.0083611000000000, 0.0064099300000000, 0.0067386100000000 ] - [ 0.0005177400000000, -0.0002275500000000, 0.0030239500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003478000000000, -0.0042733800000000, 0.0002804400000000 ] - [ -0.0027896100000000, 0.0007179500000000, 0.0027568900000000 ] - [ -0.0145077800000000, 0.0277250000000000, -0.0186731300000000 ] - [ -0.0042464700000000, -0.0050984900000000, -0.0033118000000000 ] - [ 0.0012899600000000, 0.0014526000000000, -0.0004245400000000 ] - [ 0.0006563000000000, -0.0036908500000000, 0.0009337400000000 ] - [ -0.0004494600000000, -0.0012859200000000, 0.0005017100000000 ] - [ 0.0030187800000000, 0.0045094600000000, -0.0035738500000000 ] - [ -0.0031853800000000, 0.0036330800000000, 0.0018262200000000 ] - [ 0.0014854100000000, -0.0030816200000000, -0.0005043900000000 ] - [ -0.0014671100000000, -0.0066751100000000, -0.0041404500000000 ] - [ -0.0158625100000000, 0.0636930600000000, -0.0314765300000000 ] - [ 0.0011064500000000, -0.0035955400000000, 0.0026566000000000 ] - [ -0.0007373600000000, 0.0030527300000000, 0.0009388300000000 ] - [ 0.0012603800000000, 0.0031017800000000, -0.0016822300000000 ] - [ -0.0005320600000000, -0.0028743700000000, 0.0003582300000000 ] - [ -0.0002104700000000, 0.0001081600000000, -0.0011199300000000 ] - [ 0.0003645600000000, 0.0029543500000000, 0.0006834900000000 ] - [ -0.0002526200000000, 0.0021470200000000, -0.0045936200000000 ] - [ -0.0002539300000000, -0.0028095100000000, 0.0026996700000000 ] - [ -0.0011856500000000, -0.0057504800000000, 0.0035316900000000 ] - [ 0.0013287900000000, 0.0001260600000000, -0.0061879900000000 ] - [ -0.0013800900000000, 0.0103247500000000, -0.0039720400000000 ] - [ 0.0027344300000000, -0.0068030100000000, -0.0012477200000000 ] - [ 0.0011094700000000, 0.0030785800000000, -0.0002110400000000 ] - [ -0.0004408400000000, 0.0005479600000000, -0.0014748500000000 ] - [ -0.0000972800000000, 0.0001213400000000, 0.0009095900000000 ] - [ 0.0016791900000000, 0.0043037500000000, 0.0035083700000000 ] - [ 0.0008459500000000, -0.0002282100000000, 0.0023227700000000 ] - [ -0.0001958600000000, -0.0034273200000000, 0.0011890300000000 ] - [ 0.0013433600000000, -0.0051293800000000, -0.0023872500000000 ] - [ -0.0055234400000000, -0.0010213700000000, -0.0033378400000000 ] - [ 0.0509638000000000, -0.1418475300000000, 0.0780114700000000 ] - [ -0.0004356200000000, 0.0054371200000000, -0.0023309700000000 ] - [ 0.0009908400000000, 0.0011111400000000, 0.0007989700000000 ] - [ -0.0015321600000000, 0.0011210400000000, 0.0018386700000000 ] - [ 0.0008019300000000, -0.0001400900000000, 0.0036033800000000 ] - [ -0.0021809500000000, 0.0041609900000000, -0.0023557100000000 ] - [ 0.0002516100000000, 0.0018788300000000, -0.0019713300000000 ] - [ -0.0005866600000000, -0.0035200300000000, -0.0017804800000000 ] - [ 0.0001445900000000, -0.0048381400000000, -0.0024132500000000 ] - [ -0.0002943500000000, 0.0007117600000000, -0.0009249300000000 ] - [ 0.0032593800000000, 0.0122493600000000, 0.0010893500000000 ] - [ -0.0001945300000000, 0.0212106300000000, 0.0064710400000000 ] - [ 0.0000628800000000, 0.0027984000000000, 0.0029541300000000 ] - [ -0.0002896400000000, 0.0021587100000000, 0.0006071100000000 ] - [ -0.0002447800000000, 0.0031820600000000, -0.0011103500000000 ] - [ -0.0021965900000000, -0.0045161200000000, -0.0055443400000000 ] - [ 0.0008580000000000, -0.0025645000000000, 0.0019698500000000 ] - [ 0.0002919600000000, -0.0001280000000000, 0.0026083600000000 ] - [ -0.0006456500000000, 0.0001703500000000, -0.0019568600000000 ] - [ 0.0067227100000000, 0.0043050000000000, -0.0116475900000000 ] - [ 0.0025363800000000, 0.0021742700000000, -0.0085592600000000 ] - [ -0.0008700400000000, 0.0038251300000000, -0.0010645400000000 ] - [ 0.0012540700000000, 0.0045282100000000, 0.0030376800000000 ] - [ -0.0154232900000000, 0.0018232900000000, 0.0020487200000000 ] - [ 0.0004002000000000, 0.0015198400000000, -0.0018839700000000 ] - [ 0.0007269300000000, 0.0015254400000000, -0.0016884200000000 ] - [ -0.0022284200000000, -0.0053496500000000, -0.0007796800000000 ] - [ 0.0010661400000000, 0.0039531500000000, 0.0030099500000000 ] - [ -0.0001181500000000, 0.0015057000000000, 0.0016380100000000 ] - [ 0.0003301600000000, -0.0033537300000000, 0.0024728400000000 ] - [ -0.0009339100000000, -0.0007546100000000, -0.0029323700000000 ] - [ 0.0003612900000000, -0.0000197300000000, -0.0018564500000000 ] - [ -0.0062194500000000, 0.0078754800000000, -0.0066970400000000 ] - [ 0.0010388400000000, -0.0017084300000000, 0.0000866400000000 ] - [ 0.0007683200000000, -0.0047112500000000, 0.0009288900000000 ] - [ 0.0000360600000000, 0.0006041600000000, 0.0014909900000000 ] - [ -0.0001055700000000, 0.0025574800000000, 0.0010256600000000 ] - [ -0.0000254700000000, -0.0004586700000000, 0.0004637600000000 ] - [ -0.0006752500000000, 0.0018455600000000, -0.0004825200000000 ] - [ 0.0006537800000000, 0.0020300000000000, -0.0014854700000000 ] - [ 0.0001001600000000, -0.0005310600000000, 0.0019722800000000 ] - [ 0.0028819000000000, -0.0016288000000000, 0.0029538300000000 ] - [ 0.0011160700000000, -0.0031771100000000, 0.0009552000000000 ] - [ -0.0009090300000000, -0.0001445000000000, -0.0032493200000000 ] - [ -0.0012140000000000, 0.0026097400000000, -0.0029696100000000 ] - [ -0.0016508300000000, -0.0000680300000000, -0.0022950500000000 ] - [ -0.0055847300000000, 0.0020959100000000, 0.0066893700000000 ] - [ 0.0016881600000000, 0.0026382100000000, 0.0024753000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003471500000000, 0.0006846500000000, -0.0002817300000000 ] - [ 0.0027982300000000, -0.0043114400000000, -0.0027646200000000 ] - [ 0.0135774700000000, -0.0233328000000000, 0.0176262100000000 ] - [ 0.0042768200000000, 0.0087190100000000, 0.0033444500000000 ] - [ -0.0012766900000000, -0.0050150900000000, 0.0004270600000000 ] - [ -0.0006673100000000, 0.0001019300000000, -0.0009316500000000 ] - [ 0.0004531700000000, 0.0048803700000000, -0.0005010900000000 ] - [ -0.0029924700000000, -0.0009248500000000, 0.0035730900000000 ] - [ 0.0031771500000000, -0.0036244900000000, -0.0018279300000000 ] - [ -0.0014889900000000, 0.0030687500000000, 0.0005056800000000 ] - [ 0.0014518600000000, 0.0066677400000000, 0.0040937000000000 ] - [ 0.0174028200000000, -0.0670350600000000, 0.0344837000000000 ] - [ -0.0011019100000000, 0.0036011600000000, -0.0026459500000000 ] - [ 0.0007356800000000, -0.0030648700000000, -0.0009350300000000 ] - [ -0.0012557600000000, -0.0030995300000000, 0.0016732900000000 ] - [ 0.0005292300000000, 0.0028691100000000, -0.0003578700000000 ] - [ 0.0005784500000000, 0.0037033900000000, -0.0016455500000000 ] - [ -0.0000040100000000, 0.0008440900000000, -0.0034375200000000 ] - [ -0.0001290900000000, 0.0017135100000000, 0.0073782900000000 ] - [ -0.0001069900000000, 0.0066234700000000, 0.0000474000000000 ] - [ 0.0008076900000000, 0.0019400900000000, -0.0007399100000000 ] - [ -0.0016881700000000, -0.0040168600000000, 0.0089507200000000 ] - [ 0.0019726600000000, -0.0140030900000000, 0.0012046400000000 ] - [ -0.0024020600000000, 0.0030102400000000, -0.0015212100000000 ] - [ -0.0007435600000000, 0.0007390800000000, -0.0025465200000000 ] - [ 0.0008035000000000, 0.0032554200000000, -0.0012893800000000 ] - [ -0.0002673800000000, 0.0036925400000000, 0.0018554300000000 ] - [ -0.0020358100000000, -0.0005002300000000, -0.0007465300000000 ] - [ -0.0012010100000000, -0.0035707100000000, 0.0004443700000000 ] - [ -0.0001620200000000, -0.0003874200000000, 0.0015769800000000 ] - [ -0.0009670500000000, 0.0013201700000000, -0.0003850800000000 ] - [ 0.0058928500000000, -0.0028165400000000, 0.0005789200000000 ] - [ -0.0518594900000000, 0.1449795900000000, -0.0835300700000000 ] - [ 0.0003562500000000, -0.0049120400000000, -0.0012574900000000 ] - [ -0.0009059800000000, -0.0005992400000000, 0.0028008400000000 ] - [ 0.0016001300000000, -0.0005894100000000, 0.0017475200000000 ] - [ -0.0007143500000000, -0.0003888600000000, 0.0000033000000000 ] - [ 0.0022617000000000, -0.0046558100000000, 0.0059400400000000 ] - [ -0.0003312700000000, -0.0023965400000000, -0.0016247700000000 ] - [ 0.0005093000000000, 0.0030000000000000, -0.0018075700000000 ] - [ -0.0003574200000000, 0.0023290600000000, 0.0000816000000000 ] - [ 0.0000935300000000, -0.0032132600000000, -0.0014227800000000 ] - [ -0.0030433900000000, -0.0145521100000000, 0.0012230600000000 ] - [ 0.0004037600000000, -0.0241968000000000, -0.0042392700000000 ] - [ 0.0001428400000000, -0.0002946300000000, -0.0006301900000000 ] - [ 0.0004906400000000, 0.0003524200000000, 0.0017424200000000 ] - [ 0.0000455600000000, -0.0006748300000000, -0.0012232000000000 ] - [ 0.0019847300000000, 0.0070749500000000, 0.0031696100000000 ] - [ 0.0000660700000000, 0.0001204900000000, 0.0035169200000000 ] - [ 0.0006346200000000, -0.0023122200000000, 0.0028820200000000 ] - [ -0.0002952800000000, -0.0026281900000000, -0.0035170000000000 ] - [ -0.0077493600000000, -0.0067776500000000, 0.0062670400000000 ] - [ -0.0034507900000000, 0.0002544100000000, 0.0030450600000000 ] - [ -0.0000464100000000, -0.0013661200000000, -0.0044458400000000 ] - [ -0.0003179600000000, -0.0020963500000000, 0.0024541100000000 ] - [ 0.0164505500000000, 0.0006653400000000, 0.0034369200000000 ] - [ -0.0004876000000000, -0.0010064500000000, -0.0017063600000000 ] - [ -0.0008108700000000, -0.0010008800000000, -0.0019035100000000 ] - [ 0.0023251800000000, 0.0058340600000000, 0.0043837100000000 ] - [ -0.0009893200000000, -0.0034329200000000, 0.0005751000000000 ] - [ 0.0001992600000000, -0.0020273500000000, 0.0019574600000000 ] - [ -0.0002561700000000, 0.0028369400000000, 0.0011176000000000 ] - [ 0.0008456000000000, 0.0002255900000000, -0.0006668900000000 ] - [ -0.0004430800000000, -0.0004974400000000, -0.0017381100000000 ] - [ 0.0059963700000000, -0.0103301600000000, 0.0043447300000000 ] - [ -0.0012449600000000, -0.0007928900000000, -0.0024234900000000 ] - [ -0.0005684700000000, 0.0022041500000000, 0.0014117200000000 ] - [ 0.0001654800000000, -0.0031108200000000, 0.0008479800000000 ] - [ 0.0003052900000000, -0.0000508200000000, 0.0013121100000000 ] - [ 0.0002206000000000, 0.0029670000000000, 0.0018701800000000 ] - [ 0.0004738900000000, 0.0006598600000000, -0.0018513500000000 ] - [ -0.0008580300000000, 0.0004820100000000, -0.0008495200000000 ] - [ 0.0008299500000000, -0.0019148300000000, 0.0035105100000000 ] - [ -0.0019468400000000, -0.0008147100000000, 0.0025428000000000 ] - [ -0.0020521900000000, 0.0007374500000000, -0.0064463300000000 ] - [ -0.0000098000000000, -0.0022964500000000, -0.0022373700000000 ] - [ 0.0002791000000000, -0.0001680400000000, -0.0025200700000000 ] - [ 0.0007156200000000, 0.0025137200000000, -0.0031941000000000 ] - [ 0.0064930200000000, 0.0003198000000000, -0.0011760300000000 ] - [ -0.0007701900000000, -0.0001907900000000, 0.0030205700000000 ]- atom: 33 displacement: [ -0.0031884234054746, 0.0000000000000000, 0.0094780776630824 ] forces: - [ 0.0014759200000000, -0.0027694300000000, -0.0003577200000000 ] - [ 0.0042624300000000, -0.0019224900000000, -0.0049513800000000 ] - [ 0.0056622800000000, -0.0086931100000000, 0.0164499600000000 ] - [ -0.0006349900000000, 0.0022519800000000, 0.0017121700000000 ] - [ -0.0045017000000000, -0.0056781800000000, -0.0018954400000000 ] - [ -0.0009253700000000, -0.0011931700000000, -0.0008092400000000 ] - [ 0.0003995200000000, 0.0026079500000000, -0.0000000100000000 ] - [ 0.0016556300000000, 0.0010304100000000, 0.0008928100000000 ] - [ 0.0026450900000000, 0.0015229900000000, -0.0060183300000000 ] - [ 0.0011454800000000, -0.0007151300000000, -0.0025675000000000 ] - [ -0.0006888700000000, 0.0003756800000000, 0.0033532500000000 ] - [ 0.0036543100000000, -0.0256979100000000, 0.0379380100000000 ] - [ -0.0005850900000000, 0.0011579000000000, -0.0022362900000000 ] - [ -0.0019210000000000, -0.0014288000000000, -0.0013675900000000 ] - [ 0.0025804100000000, -0.0002679100000000, 0.0006911500000000 ] - [ 0.0004789100000000, 0.0005767400000000, 0.0004399600000000 ] - [ -0.0003498500000000, 0.0015667200000000, -0.0022596200000000 ] - [ 0.0010223900000000, 0.0036063100000000, -0.0064420600000000 ] - [ 0.0020151700000000, -0.0064592600000000, -0.0030382400000000 ] - [ -0.0006497400000000, 0.0053960600000000, 0.0012054000000000 ] - [ 0.0006392500000000, -0.0004760500000000, 0.0005833400000000 ] - [ 0.0006408100000000, -0.0083437300000000, -0.0015520300000000 ] - [ -0.0002718300000000, -0.0036346900000000, 0.0065706400000000 ] - [ 0.0000502900000000, -0.0014401400000000, -0.0005096400000000 ] - [ 0.0001122000000000, 0.0021940700000000, -0.0034689600000000 ] - [ -0.0000670900000000, 0.0017723000000000, -0.0024470300000000 ] - [ -0.0001880200000000, 0.0020903900000000, 0.0016210700000000 ] - [ -0.0012373500000000, 0.0018453100000000, 0.0017638900000000 ] - [ -0.0012202300000000, -0.0019806500000000, 0.0008969900000000 ] - [ -0.0001547000000000, -0.0018056100000000, 0.0013969000000000 ] - [ 0.0001920800000000, -0.0016669800000000, 0.0002226300000000 ] - [ 0.0027916400000000, -0.0010822900000000, 0.0023291200000000 ] - [ -0.0152976700000000, 0.0608136900000000, -0.0784573300000000 ] - [ 0.0001673500000000, -0.0001077000000000, -0.0025639300000000 ] - [ -0.0003125800000000, -0.0002712100000000, 0.0031712900000000 ] - [ -0.0029593500000000, 0.0015183700000000, 0.0022717700000000 ] - [ 0.0012988400000000, 0.0011947300000000, 0.0003498500000000 ] - [ 0.0015967300000000, -0.0034804900000000, 0.0029709800000000 ] - [ -0.0002369600000000, -0.0000155800000000, -0.0008469300000000 ] - [ -0.0009667200000000, -0.0004584400000000, 0.0013788100000000 ] - [ -0.0020092400000000, -0.0013751600000000, -0.0000863700000000 ] - [ -0.0003821400000000, -0.0012378300000000, -0.0012706700000000 ] - [ -0.0007838700000000, -0.0043541900000000, -0.0016559500000000 ] - [ 0.0007540800000000, -0.0009711400000000, -0.0033692200000000 ] - [ -0.0012847600000000, 0.0033668800000000, 0.0074305200000000 ] - [ -0.0003532900000000, 0.0004644600000000, 0.0034060100000000 ] - [ 0.0004770900000000, 0.0009984200000000, -0.0011845200000000 ] - [ 0.0088198800000000, 0.0002872200000000, 0.0145025500000000 ] - [ 0.0004157900000000, -0.0007524800000000, 0.0050112400000000 ] - [ 0.0004269100000000, -0.0012811300000000, 0.0034259300000000 ] - [ -0.0003311100000000, 0.0007330200000000, -0.0039762200000000 ] - [ -0.0075549800000000, -0.0117548300000000, 0.0052071200000000 ] - [ -0.0025510200000000, -0.0023235200000000, 0.0036081100000000 ] - [ -0.0004042800000000, 0.0047194300000000, -0.0024512700000000 ] - [ 0.0004695200000000, 0.0003410200000000, 0.0020922600000000 ] - [ -0.0011808500000000, 0.0037930100000000, -0.0027443600000000 ] - [ -0.0013571500000000, 0.0001227900000000, -0.0022214000000000 ] - [ -0.0011524200000000, 0.0000491300000000, -0.0021531100000000 ] - [ 0.0038515800000000, 0.0019975800000000, 0.0046413600000000 ] - [ 0.0000770300000000, -0.0005505800000000, 0.0016467900000000 ] - [ -0.0003303000000000, -0.0003724300000000, 0.0016741700000000 ] - [ -0.0015125400000000, 0.0002801400000000, 0.0016936100000000 ] - [ 0.0009667100000000, 0.0005184900000000, -0.0004389600000000 ] - [ 0.0005035500000000, -0.0000885300000000, -0.0015052900000000 ] - [ 0.0038541100000000, -0.0072000100000000, 0.0026435700000000 ] - [ 0.0006262900000000, -0.0010865500000000, -0.0020930800000000 ] - [ -0.0011810100000000, -0.0006490800000000, 0.0008080500000000 ] - [ -0.0001124000000000, -0.0015927800000000, 0.0008554300000000 ] - [ 0.0004127300000000, 0.0010674100000000, 0.0014711000000000 ] - [ 0.0021079900000000, 0.0010512300000000, 0.0025610400000000 ] - [ -0.0014259500000000, 0.0013565900000000, -0.0009934000000000 ] - [ -0.0011859600000000, 0.0007179100000000, -0.0007163500000000 ] - [ 0.0000363600000000, -0.0013948200000000, 0.0036724300000000 ] - [ 0.0015164600000000, -0.0012381100000000, 0.0055621900000000 ] - [ -0.0016477900000000, -0.0003867300000000, -0.0058907500000000 ] - [ -0.0004790800000000, -0.0014160000000000, -0.0028538300000000 ] - [ 0.0003036100000000, 0.0008051300000000, -0.0024250000000000 ] - [ 0.0004093900000000, 0.0016672800000000, -0.0022021500000000 ] - [ -0.0004734200000000, 0.0030640900000000, -0.0002145400000000 ] - [ 0.0003468500000000, 0.0006920200000000, 0.0021122300000000 ]- atom: 33 displacement: [ 0.0031884234054746, 0.0000000000000000, -0.0094780776630824 ] forces: - [ -0.0014630500000000, -0.0008411300000000, 0.0003624400000000 ] - [ -0.0042451600000000, -0.0016766900000000, 0.0049594100000000 ] - [ -0.0060167500000000, 0.0126421300000000, -0.0166256700000000 ] - [ 0.0006247900000000, 0.0013288400000000, -0.0017398000000000 ] - [ 0.0044882100000000, 0.0020731400000000, 0.0018968600000000 ] - [ 0.0009181200000000, -0.0024038500000000, 0.0008151700000000 ] - [ -0.0003964600000000, 0.0009964400000000, -0.0000092900000000 ] - [ -0.0016422800000000, 0.0025614600000000, -0.0009362200000000 ] - [ -0.0026607000000000, -0.0015255300000000, 0.0060017300000000 ] - [ -0.0011590300000000, 0.0007285300000000, 0.0025698800000000 ] - [ 0.0006874100000000, -0.0003668500000000, -0.0033239500000000 ] - [ -0.0030846600000000, 0.0245373700000000, -0.0374596600000000 ] - [ 0.0005840100000000, -0.0011570600000000, 0.0022298800000000 ] - [ 0.0019291800000000, 0.0014311500000000, 0.0013572600000000 ] - [ -0.0025850100000000, 0.0002662300000000, -0.0006674800000000 ] - [ -0.0004800500000000, -0.0005810100000000, -0.0004272400000000 ] - [ 0.0007100000000000, 0.0022385400000000, -0.0005075500000000 ] - [ -0.0006593300000000, 0.0002104500000000, 0.0036718200000000 ] - [ -0.0023985700000000, 0.0102507400000000, 0.0058759000000000 ] - [ 0.0002763300000000, -0.0015742300000000, 0.0015705000000000 ] - [ -0.0010037300000000, -0.0033352400000000, 0.0021612400000000 ] - [ -0.0009892200000000, 0.0045700600000000, 0.0042530500000000 ] - [ 0.0006959800000000, -0.0001322100000000, -0.0093585700000000 ] - [ 0.0003212600000000, -0.0023798700000000, -0.0022566200000000 ] - [ 0.0002619700000000, 0.0016157100000000, 0.0007098300000000 ] - [ 0.0004363300000000, 0.0020406700000000, -0.0003134800000000 ] - [ -0.0001741500000000, 0.0017184100000000, 0.0011492700000000 ] - [ 0.0008777800000000, 0.0019656700000000, 0.0010226100000000 ] - [ 0.0008565200000000, -0.0018275900000000, 0.0018540500000000 ] - [ -0.0002101200000000, -0.0020044200000000, 0.0013630500000000 ] - [ 0.0001720700000000, -0.0021362500000000, -0.0029834200000000 ] - [ -0.0024413300000000, -0.0027412200000000, -0.0050813700000000 ] - [ 0.0149532200000000, -0.0594870800000000, 0.0742587500000000 ] - [ -0.0002561600000000, 0.0006458300000000, -0.0010450000000000 ] - [ 0.0004057300000000, 0.0008032100000000, 0.0004564900000000 ] - [ 0.0030728500000000, -0.0009957100000000, 0.0013436500000000 ] - [ -0.0012028600000000, -0.0017228300000000, 0.0032440600000000 ] - [ -0.0015160200000000, 0.0029767900000000, 0.0006036500000000 ] - [ 0.0001503400000000, -0.0005181400000000, -0.0027516200000000 ] - [ 0.0008821200000000, -0.0000730000000000, -0.0049768500000000 ] - [ 0.0018513800000000, -0.0011333800000000, -0.0022350300000000 ] - [ 0.0001921300000000, -0.0012834200000000, -0.0010569100000000 ] - [ 0.0009654700000000, 0.0017839600000000, 0.0040085000000000 ] - [ -0.0005673200000000, -0.0014659000000000, 0.0057138300000000 ] - [ 0.0014700100000000, -0.0008203900000000, -0.0050533500000000 ] - [ 0.0005502000000000, 0.0020444000000000, -0.0010807200000000 ] - [ -0.0006656000000000, 0.0015209900000000, -0.0011453100000000 ] - [ -0.0088744700000000, 0.0022176300000000, -0.0166566700000000 ] - [ 0.0005271500000000, -0.0016859300000000, 0.0004765300000000 ] - [ 0.0005157000000000, -0.0011632200000000, 0.0020550000000000 ] - [ -0.0006109100000000, -0.0031582600000000, -0.0015175800000000 ] - [ 0.0065254900000000, 0.0091608100000000, -0.0105918200000000 ] - [ 0.0015951800000000, 0.0048098600000000, -0.0091269200000000 ] - [ -0.0005393600000000, -0.0023183100000000, -0.0030223000000000 ] - [ 0.0004657000000000, 0.0020964200000000, 0.0033853200000000 ] - [ 0.0020558400000000, -0.0013217600000000, 0.0082356400000000 ] - [ 0.0012660800000000, 0.0003980200000000, -0.0013788800000000 ] - [ 0.0010663500000000, 0.0004889300000000, -0.0014465300000000 ] - [ -0.0037699200000000, -0.0014559600000000, -0.0010309900000000 ] - [ 0.0000164500000000, 0.0010899800000000, 0.0019642700000000 ] - [ 0.0004158300000000, -0.0001593200000000, 0.0019242000000000 ] - [ 0.0015931000000000, -0.0008068200000000, 0.0018963200000000 ] - [ -0.0010566400000000, -0.0010499700000000, -0.0031612700000000 ] - [ -0.0005944100000000, -0.0004464600000000, -0.0020978000000000 ] - [ -0.0040462300000000, 0.0046921800000000, -0.0049866300000000 ] - [ -0.0008199200000000, -0.0014387700000000, -0.0002221000000000 ] - [ 0.0013650100000000, -0.0018658000000000, 0.0015291100000000 ] - [ 0.0003048300000000, -0.0009256400000000, 0.0014767800000000 ] - [ -0.0002200200000000, 0.0014506100000000, 0.0008590800000000 ] - [ -0.0019087700000000, 0.0014662600000000, -0.0002310800000000 ] - [ 0.0012225800000000, 0.0011632100000000, -0.0013405000000000 ] - [ 0.0009864700000000, 0.0017995300000000, -0.0016161600000000 ] - [ 0.0009042500000000, -0.0010459800000000, 0.0018099800000000 ] - [ -0.0005951500000000, -0.0012044400000000, -0.0000917300000000 ] - [ 0.0007102000000000, -0.0020560300000000, 0.0003978000000000 ] - [ -0.0004579100000000, -0.0010244800000000, -0.0026325600000000 ] - [ -0.0012451400000000, 0.0016359400000000, -0.0030499200000000 ] - [ -0.0013514700000000, 0.0007758300000000, -0.0032687100000000 ] - [ 0.0014439900000000, -0.0006413400000000, 0.0056786200000000 ] - [ 0.0005942900000000, 0.0017555500000000, 0.0033637300000000 ]- atom: 41 displacement: [ 0.0099999924319826, 0.0000000000000000, -0.0000123028569868 ] forces: - [ -0.0003127900000000, -0.0014059700000000, -0.0005101600000000 ] - [ -0.0011777200000000, -0.0034889700000000, -0.0027658800000000 ] - [ -0.0057813700000000, 0.0015350100000000, 0.0032199700000000 ] - [ -0.0020756800000000, 0.0013382900000000, 0.0009018800000000 ] - [ -0.0015240400000000, -0.0025421900000000, 0.0029124900000000 ] - [ 0.0002157200000000, -0.0013404400000000, 0.0000991500000000 ] - [ 0.0013996700000000, 0.0016475200000000, 0.0001693200000000 ] - [ 0.0113880200000000, -0.0061351600000000, 0.0034909300000000 ] - [ 0.0268804700000000, -0.0168176500000000, 0.0176731700000000 ] - [ 0.0029475500000000, 0.0009883800000000, -0.0001470800000000 ] - [ 0.0001226100000000, 0.0005848500000000, 0.0004514600000000 ] - [ 0.0022998500000000, -0.0000077200000000, 0.0018747600000000 ] - [ -0.0010490000000000, -0.0007404700000000, 0.0004301600000000 ] - [ -0.0069375100000000, 0.0014448500000000, 0.0031578200000000 ] - [ -0.0005895800000000, -0.0038143400000000, -0.0052741500000000 ] - [ -0.0007675200000000, 0.0023744700000000, -0.0020820500000000 ] - [ 0.0008365300000000, 0.0017377100000000, -0.0011623400000000 ] - [ 0.0034179900000000, 0.0035060700000000, 0.0039005400000000 ] - [ 0.0001783000000000, 0.0022182300000000, 0.0011205000000000 ] - [ -0.0002529500000000, 0.0019156500000000, 0.0013867300000000 ] - [ 0.0006050600000000, 0.0009839400000000, 0.0020491400000000 ] - [ 0.0007841700000000, -0.0087015300000000, 0.0023550400000000 ] - [ 0.0074004500000000, -0.0054303300000000, -0.0012991700000000 ] - [ 0.0011880100000000, -0.0013435200000000, -0.0010722400000000 ] - [ -0.0028154900000000, 0.0021273700000000, -0.0036648100000000 ] - [ -0.0007824700000000, 0.0015473800000000, -0.0022414300000000 ] - [ -0.0001360700000000, 0.0020458200000000, 0.0013314400000000 ] - [ -0.0002461400000000, 0.0015703900000000, 0.0000679000000000 ] - [ -0.0105565400000000, -0.0071988500000000, 0.0026395500000000 ] - [ -0.0004113500000000, -0.0009468000000000, 0.0017214500000000 ] - [ -0.0003303800000000, -0.0021533200000000, -0.0017624300000000 ] - [ -0.0027227700000000, -0.0009593600000000, -0.0020693500000000 ] - [ 0.0000344800000000, 0.0005180800000000, -0.0038001100000000 ] - [ -0.0000664600000000, 0.0000656500000000, -0.0021119200000000 ] - [ -0.0043947000000000, 0.0005209100000000, 0.0010144600000000 ] - [ -0.0040614200000000, -0.0028711500000000, -0.0004983900000000 ] - [ 0.0000665100000000, -0.0003117700000000, 0.0003368000000000 ] - [ -0.0003617500000000, -0.0006462400000000, 0.0011839500000000 ] - [ -0.0005296400000000, -0.0001185300000000, -0.0013639600000000 ] - [ -0.0002526200000000, 0.0018228700000000, 0.0074292400000000 ] - [ -0.0597543900000000, 0.0439200700000000, -0.0364435900000000 ] - [ -0.0009598000000000, -0.0016514500000000, -0.0013375800000000 ] - [ 0.0001516600000000, -0.0015639300000000, 0.0005701800000000 ] - [ 0.0001419900000000, -0.0004522000000000, -0.0020768000000000 ] - [ -0.0005253600000000, 0.0000151400000000, 0.0028546100000000 ] - [ -0.0009005200000000, 0.0014840000000000, 0.0014762800000000 ] - [ -0.0002543600000000, 0.0009771800000000, -0.0013502600000000 ] - [ -0.0003409900000000, 0.0016725100000000, -0.0025430800000000 ] - [ 0.0007713000000000, 0.0032335500000000, -0.0070864200000000 ] - [ 0.0001676000000000, -0.0015245000000000, 0.0026715700000000 ] - [ -0.0002896400000000, -0.0015042200000000, -0.0025794400000000 ] - [ -0.0002001200000000, -0.0010031100000000, -0.0023083200000000 ] - [ 0.0129895300000000, -0.0090793200000000, 0.0005506700000000 ] - [ -0.0012968400000000, 0.0055376000000000, -0.0020309400000000 ] - [ 0.0001838300000000, 0.0006120800000000, 0.0026146800000000 ] - [ -0.0037937000000000, 0.0018281600000000, 0.0048275100000000 ] - [ -0.0005552300000000, 0.0014046400000000, -0.0012068000000000 ] - [ 0.0049438100000000, -0.0058534900000000, 0.0040497700000000 ] - [ 0.0046117200000000, -0.0004100600000000, 0.0019925900000000 ] - [ 0.0006939700000000, 0.0003242000000000, 0.0017995700000000 ] - [ 0.0002150900000000, -0.0004681300000000, 0.0021939100000000 ] - [ 0.0008190600000000, -0.0003828900000000, 0.0041856400000000 ] - [ 0.0012929300000000, 0.0003154600000000, -0.0027555900000000 ] - [ 0.0009513900000000, -0.0010246700000000, -0.0026222600000000 ] - [ 0.0028203900000000, -0.0005668100000000, -0.0012476200000000 ] - [ 0.0028140600000000, -0.0020505400000000, -0.0011116400000000 ] - [ 0.0075249300000000, 0.0015080200000000, 0.0094431000000000 ] - [ -0.0001440800000000, -0.0021010000000000, 0.0009201900000000 ] - [ 0.0003643500000000, 0.0012528400000000, 0.0011759200000000 ] - [ 0.0016603500000000, 0.0016444300000000, -0.0000893700000000 ] - [ -0.0001885000000000, 0.0010325700000000, -0.0003821700000000 ] - [ 0.0006089700000000, 0.0018506200000000, 0.0004886000000000 ] - [ 0.0012595800000000, -0.0016132300000000, 0.0028847500000000 ] - [ 0.0038530000000000, -0.0012913400000000, 0.0053188100000000 ] - [ -0.0027316500000000, -0.0003118700000000, -0.0042373200000000 ] - [ -0.0008303900000000, -0.0016485100000000, -0.0023894700000000 ] - [ -0.0006300800000000, 0.0014781100000000, -0.0028960600000000 ] - [ 0.0085436700000000, -0.0014887900000000, -0.0078292100000000 ] - [ 0.0025885900000000, 0.0018799200000000, 0.0027160100000000 ] - [ 0.0017944400000000, 0.0004998700000000, 0.0026971700000000 ]- atom: 41 displacement: [ -0.0099999924319826, 0.0000000000000000, 0.0000123028569868 ] forces: - [ 0.0003082900000000, -0.0021863000000000, 0.0005085500000000 ] - [ 0.0011607000000000, -0.0001186800000000, 0.0027602200000000 ] - [ 0.0057621300000000, 0.0020566000000000, -0.0032508400000000 ] - [ 0.0020758100000000, 0.0022726100000000, -0.0009113300000000 ] - [ 0.0015574600000000, -0.0010550600000000, -0.0029122400000000 ] - [ -0.0002142600000000, -0.0022454900000000, -0.0000873200000000 ] - [ -0.0013631200000000, 0.0019613100000000, -0.0001498200000000 ] - [ -0.0111239400000000, 0.0091353400000000, -0.0031381000000000 ] - [ -0.0267206400000000, 0.0170728800000000, -0.0179583600000000 ] - [ -0.0029729900000000, -0.0009912500000000, 0.0001486300000000 ] - [ -0.0001274600000000, -0.0005647900000000, -0.0004585900000000 ] - [ -0.0023238400000000, -0.0000031700000000, -0.0018820800000000 ] - [ 0.0010517200000000, 0.0007333000000000, -0.0004204000000000 ] - [ 0.0069098700000000, -0.0014407600000000, -0.0031187100000000 ] - [ 0.0005997600000000, 0.0037887300000000, 0.0052439700000000 ] - [ 0.0007656500000000, -0.0023647100000000, 0.0020764600000000 ] - [ -0.0004637900000000, 0.0020844300000000, -0.0016097300000000 ] - [ -0.0030139700000000, 0.0002733500000000, -0.0066715000000000 ] - [ -0.0005545900000000, 0.0015890500000000, 0.0016328300000000 ] - [ -0.0001168400000000, 0.0018945000000000, 0.0013724600000000 ] - [ -0.0010032000000000, -0.0047938900000000, 0.0007085500000000 ] - [ -0.0013246100000000, 0.0048190300000000, 0.0003883800000000 ] - [ -0.0070230600000000, 0.0016206700000000, -0.0014124500000000 ] - [ -0.0008249100000000, -0.0024594000000000, -0.0016946300000000 ] - [ 0.0031774500000000, 0.0016823500000000, 0.0009173900000000 ] - [ 0.0011455000000000, 0.0022648800000000, -0.0005168000000000 ] - [ -0.0002210200000000, 0.0017667100000000, 0.0014363200000000 ] - [ -0.0001055000000000, 0.0022350400000000, 0.0026989500000000 ] - [ 0.0101648700000000, 0.0033527200000000, 0.0001468300000000 ] - [ 0.0000565300000000, -0.0028503800000000, 0.0010456200000000 ] - [ 0.0006908900000000, -0.0016608700000000, -0.0010080300000000 ] - [ 0.0030770200000000, -0.0028453400000000, -0.0007096000000000 ] - [ -0.0001097400000000, 0.0000125400000000, 0.0002346700000000 ] - [ -0.0000128600000000, 0.0004539400000000, -0.0014803000000000 ] - [ 0.0044833600000000, -0.0000902900000000, 0.0025875900000000 ] - [ 0.0041450500000000, 0.0034311700000000, 0.0040932000000000 ] - [ 0.0000273700000000, -0.0002276600000000, 0.0032390000000000 ] - [ 0.0004460200000000, 0.0001326200000000, 0.0024076000000000 ] - [ 0.0004528100000000, -0.0004087100000000, -0.0022323000000000 ] - [ 0.0002133500000000, -0.0023474300000000, -0.0110345600000000 ] - [ 0.0592340700000000, -0.0459865000000000, 0.0340528900000000 ] - [ 0.0007665700000000, -0.0008601100000000, -0.0010065200000000 ] - [ 0.0000709200000000, -0.0009532700000000, 0.0017761400000000 ] - [ 0.0000678300000000, -0.0020540700000000, 0.0044404800000000 ] - [ 0.0007402000000000, 0.0024700700000000, -0.0004920800000000 ] - [ 0.0011042900000000, 0.0010279000000000, 0.0008604100000000 ] - [ 0.0000544100000000, 0.0015249400000000, -0.0009838300000000 ] - [ 0.0001463600000000, 0.0008411000000000, 0.0002032700000000 ] - [ 0.0001076600000000, -0.0056655500000000, 0.0125516400000000 ] - [ 0.0007573000000000, -0.0009200200000000, 0.0028162500000000 ] - [ -0.0006413300000000, -0.0009450500000000, -0.0029045600000000 ] - [ -0.0007247300000000, -0.0014372200000000, -0.0031735100000000 ] - [ -0.0140988300000000, 0.0116953800000000, -0.0061080100000000 ] - [ 0.0003852600000000, -0.0031405600000000, -0.0034700800000000 ] - [ 0.0007413300000000, 0.0018178000000000, 0.0028717300000000 ] - [ 0.0046964200000000, 0.0006378900000000, 0.0006213000000000 ] - [ 0.0004629400000000, -0.0008761100000000, -0.0023858300000000 ] - [ -0.0049975600000000, 0.0063486600000000, -0.0076132100000000 ] - [ -0.0045000300000000, 0.0009272800000000, 0.0016059700000000 ] - [ -0.0006102500000000, 0.0001944100000000, 0.0017935800000000 ] - [ -0.0001327400000000, -0.0000579300000000, 0.0014025600000000 ] - [ -0.0007345800000000, -0.0001394100000000, -0.0005777800000000 ] - [ -0.0013791500000000, -0.0008348800000000, -0.0008528800000000 ] - [ -0.0010349000000000, 0.0004884600000000, -0.0009897200000000 ] - [ -0.0030051400000000, -0.0019223300000000, -0.0010843300000000 ] - [ -0.0030119600000000, -0.0004784600000000, -0.0012115500000000 ] - [ -0.0072566700000000, -0.0039940600000000, -0.0070097500000000 ] - [ 0.0003373800000000, -0.0004178600000000, 0.0014149200000000 ] - [ -0.0001673500000000, 0.0012533300000000, 0.0011600500000000 ] - [ -0.0014646700000000, 0.0008727800000000, 0.0024073300000000 ] - [ -0.0000098700000000, 0.0014793700000000, -0.0019521400000000 ] - [ -0.0008032700000000, 0.0006651200000000, -0.0028161900000000 ] - [ -0.0003252000000000, -0.0008250900000000, 0.0026009200000000 ] - [ -0.0029195600000000, -0.0011488700000000, 0.0001472400000000 ] - [ 0.0017715200000000, -0.0021237500000000, -0.0012518100000000 ] - [ -0.0000977000000000, -0.0007965300000000, -0.0030993800000000 ] - [ -0.0003073500000000, 0.0009623200000000, -0.0025924400000000 ] - [ -0.0093608700000000, 0.0038848600000000, 0.0022795600000000 ] - [ -0.0016528600000000, 0.0005689200000000, 0.0027833600000000 ] - [ -0.0008591200000000, 0.0019374800000000, 0.0027964600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004460200000000, -0.0036050700000000, 0.0007032300000000 ] - [ 0.0007432600000000, 0.0000009400000000, -0.0008559700000000 ] - [ 0.0030142600000000, 0.0043120600000000, -0.0028772300000000 ] - [ -0.0005449400000000, -0.0008722100000000, 0.0006322700000000 ] - [ -0.0018943900000000, 0.0001550500000000, 0.0006815700000000 ] - [ -0.0001048400000000, -0.0034564500000000, -0.0000945000000000 ] - [ -0.0042850300000000, -0.0041717100000000, -0.0040740100000000 ] - [ -0.0073391200000000, 0.0212142700000000, -0.0043502400000000 ] - [ -0.0165829200000000, 0.0582245200000000, -0.0415574100000000 ] - [ -0.0004680500000000, -0.0073703800000000, -0.0043341700000000 ] - [ 0.0007302600000000, -0.0030933500000000, 0.0000763200000000 ] - [ -0.0037099400000000, 0.0026835300000000, 0.0021250000000000 ] - [ 0.0003018900000000, -0.0021889000000000, 0.0002095500000000 ] - [ 0.0010952100000000, 0.0022755300000000, -0.0012566200000000 ] - [ -0.0011229500000000, 0.0026051500000000, 0.0017654300000000 ] - [ 0.0005735700000000, -0.0045707000000000, 0.0018811900000000 ] - [ -0.0007043800000000, -0.0016168300000000, 0.0004496800000000 ] - [ 0.0013733100000000, 0.0052514600000000, -0.0080248100000000 ] - [ 0.0006400500000000, 0.0033095000000000, 0.0023632600000000 ] - [ -0.0000529000000000, 0.0007001000000000, 0.0013262300000000 ] - [ 0.0031711500000000, -0.0066512500000000, 0.0013157500000000 ] - [ -0.0069225100000000, -0.0033955500000000, 0.0001742300000000 ] - [ -0.0028153300000000, 0.0110670800000000, 0.0011385900000000 ] - [ -0.0001461500000000, -0.0051243500000000, -0.0005059400000000 ] - [ 0.0016774200000000, 0.0029695300000000, 0.0003802300000000 ] - [ -0.0003248900000000, 0.0002854800000000, -0.0018140000000000 ] - [ -0.0004568200000000, 0.0004263100000000, 0.0012313700000000 ] - [ 0.0004068500000000, 0.0043093600000000, 0.0030230500000000 ] - [ -0.0040004000000000, 0.0028838000000000, -0.0002640200000000 ] - [ 0.0003768100000000, -0.0046017400000000, 0.0009983300000000 ] - [ 0.0004317500000000, -0.0029307800000000, -0.0017590100000000 ] - [ 0.0015711200000000, -0.0005030300000000, -0.0005235600000000 ] - [ -0.0006716500000000, -0.0033137800000000, -0.0021387300000000 ] - [ -0.0001696500000000, 0.0022196700000000, -0.0018085700000000 ] - [ 0.0000498200000000, 0.0231952300000000, 0.0015149700000000 ] - [ 0.0037128300000000, 0.0135395200000000, 0.0062351100000000 ] - [ -0.0010655600000000, 0.0012750200000000, 0.0036142300000000 ] - [ 0.0001929400000000, 0.0006474900000000, 0.0010078400000000 ] - [ -0.0001771100000000, 0.0016661300000000, -0.0015634600000000 ] - [ 0.0006097000000000, -0.0060542800000000, -0.0005252100000000 ] - [ 0.0450910200000000, -0.1277147200000000, 0.0719280400000000 ] - [ -0.0004990100000000, 0.0042407700000000, -0.0015996100000000 ] - [ -0.0006886300000000, -0.0005080500000000, 0.0015572300000000 ] - [ 0.0004047600000000, -0.0004891800000000, -0.0008352700000000 ] - [ -0.0011284600000000, 0.0034712500000000, -0.0031344400000000 ] - [ 0.0003258500000000, 0.0015319000000000, 0.0028582100000000 ] - [ 0.0001724000000000, 0.0030136400000000, -0.0015703400000000 ] - [ -0.0005165700000000, -0.0021818200000000, -0.0008782000000000 ] - [ 0.0064961000000000, -0.0030397800000000, -0.0057405000000000 ] - [ -0.0001182300000000, 0.0007461800000000, 0.0037217700000000 ] - [ -0.0008175800000000, -0.0006800300000000, -0.0028999600000000 ] - [ -0.0005877100000000, -0.0017615700000000, -0.0029976700000000 ] - [ -0.0122035500000000, 0.0044292200000000, -0.0043733300000000 ] - [ 0.0003627900000000, 0.0057202900000000, -0.0022061200000000 ] - [ 0.0003313300000000, 0.0034377000000000, 0.0034433800000000 ] - [ 0.0047488000000000, 0.0013554100000000, -0.0087525000000000 ] - [ 0.0008162300000000, -0.0002072000000000, -0.0013121200000000 ] - [ -0.0067681000000000, 0.0093144500000000, -0.0102915900000000 ] - [ 0.0004074500000000, -0.0031898400000000, 0.0012750200000000 ] - [ -0.0001412100000000, 0.0021143000000000, 0.0020804900000000 ] - [ -0.0001165700000000, 0.0010405100000000, 0.0015366200000000 ] - [ 0.0002570300000000, -0.0019674600000000, 0.0016403400000000 ] - [ 0.0001999700000000, 0.0003270700000000, -0.0018116100000000 ] - [ 0.0001917600000000, 0.0005150800000000, -0.0011435500000000 ] - [ -0.0008885200000000, -0.0004577500000000, -0.0008523600000000 ] - [ 0.0005751900000000, -0.0004522000000000, -0.0015294100000000 ] - [ -0.0026789300000000, -0.0066565500000000, -0.0009528000000000 ] - [ 0.0009451700000000, 0.0016909500000000, 0.0020463300000000 ] - [ 0.0001016100000000, 0.0025875400000000, 0.0009909400000000 ] - [ 0.0004849500000000, -0.0014119600000000, 0.0017851600000000 ] - [ 0.0001216800000000, 0.0016092400000000, -0.0015490900000000 ] - [ -0.0006888400000000, 0.0012140300000000, -0.0022474200000000 ] - [ -0.0001731400000000, -0.0006350900000000, 0.0019975700000000 ] - [ 0.0026651800000000, -0.0017045300000000, 0.0056819000000000 ] - [ 0.0035623900000000, -0.0028320300000000, -0.0014090200000000 ] - [ -0.0000922700000000, 0.0000277000000000, -0.0033590600000000 ] - [ 0.0005976500000000, 0.0027933800000000, -0.0029845400000000 ] - [ -0.0072421100000000, 0.0002325900000000, 0.0016280900000000 ] - [ -0.0006266000000000, 0.0006528900000000, 0.0031576300000000 ] - [ -0.0004419400000000, 0.0021273100000000, 0.0025818000000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004422700000000, 0.0000162400000000, -0.0006994900000000 ] - [ -0.0007567700000000, -0.0036283000000000, 0.0008464300000000 ] - [ -0.0030325000000000, -0.0007185500000000, 0.0028618000000000 ] - [ 0.0005447800000000, 0.0044706300000000, -0.0006352900000000 ] - [ 0.0019182200000000, -0.0037539600000000, -0.0006941400000000 ] - [ 0.0000948900000000, -0.0001353800000000, 0.0001046700000000 ] - [ 0.0042638000000000, 0.0077637500000000, 0.0040346500000000 ] - [ 0.0082427600000000, -0.0186708000000000, 0.0050784700000000 ] - [ 0.0155064600000000, -0.0564570500000000, 0.0388647300000000 ] - [ 0.0005077600000000, 0.0074110900000000, 0.0044000700000000 ] - [ -0.0007252800000000, 0.0031310700000000, -0.0000786000000000 ] - [ 0.0037375500000000, -0.0027068100000000, -0.0021238700000000 ] - [ -0.0003083600000000, 0.0022088600000000, -0.0002058600000000 ] - [ -0.0011028300000000, -0.0022842500000000, 0.0012657000000000 ] - [ 0.0011363600000000, -0.0025802200000000, -0.0017602200000000 ] - [ -0.0005892600000000, 0.0045894900000000, -0.0019006400000000 ] - [ 0.0010640200000000, 0.0054314300000000, -0.0031867600000000 ] - [ -0.0009877300000000, -0.0014999000000000, 0.0052742000000000 ] - [ -0.0010140000000000, 0.0005074500000000, 0.0003991800000000 ] - [ -0.0003131200000000, 0.0031058800000000, 0.0014388000000000 ] - [ -0.0034941200000000, 0.0028552400000000, 0.0014447800000000 ] - [ 0.0065217000000000, -0.0005159000000000, 0.0026061400000000 ] - [ 0.0030919900000000, -0.0147911300000000, -0.0036240900000000 ] - [ 0.0005221400000000, 0.0013314100000000, -0.0022793300000000 ] - [ -0.0013174700000000, 0.0008450900000000, -0.0031415000000000 ] - [ 0.0006890700000000, 0.0035222000000000, -0.0009496900000000 ] - [ 0.0000954100000000, 0.0033964400000000, 0.0015332400000000 ] - [ -0.0007770500000000, -0.0005220100000000, -0.0002709100000000 ] - [ 0.0037016300000000, -0.0066601300000000, 0.0030191500000000 ] - [ -0.0007543900000000, 0.0008016600000000, 0.0017716800000000 ] - [ -0.0000753200000000, -0.0008682200000000, -0.0010056400000000 ] - [ -0.0012192100000000, -0.0033281800000000, -0.0022492000000000 ] - [ 0.0006008600000000, 0.0038560000000000, -0.0014692300000000 ] - [ 0.0000810700000000, -0.0017021900000000, -0.0017875300000000 ] - [ 0.0000381600000000, -0.0222090100000000, 0.0020471100000000 ] - [ -0.0036810300000000, -0.0132597900000000, -0.0027163900000000 ] - [ 0.0011611200000000, -0.0018202400000000, -0.0000407600000000 ] - [ -0.0001149600000000, -0.0011630000000000, 0.0025860100000000 ] - [ 0.0000908400000000, -0.0021931400000000, -0.0020381000000000 ] - [ -0.0006659900000000, 0.0055328300000000, -0.0030048300000000 ] - [ -0.0450111000000000, 0.1244062400000000, -0.0726306800000000 ] - [ 0.0002944100000000, -0.0067626100000000, -0.0007330700000000 ] - [ 0.0009103600000000, -0.0020271500000000, 0.0007888800000000 ] - [ -0.0002030400000000, -0.0020095100000000, 0.0031706900000000 ] - [ 0.0013353800000000, -0.0009873100000000, 0.0054783300000000 ] - [ -0.0001363300000000, 0.0009903500000000, -0.0005364100000000 ] - [ -0.0003725100000000, -0.0005095200000000, -0.0007712300000000 ] - [ 0.0003160500000000, 0.0047058900000000, -0.0014595000000000 ] - [ -0.0055561700000000, 0.0005308700000000, 0.0112467200000000 ] - [ 0.0010592500000000, -0.0032015700000000, 0.0017481500000000 ] - [ -0.0001163000000000, -0.0017735500000000, -0.0025871100000000 ] - [ -0.0003422000000000, -0.0006711000000000, -0.0024882500000000 ] - [ 0.0111672300000000, -0.0020006700000000, -0.0011207300000000 ] - [ -0.0013091800000000, -0.0032753600000000, -0.0032866900000000 ] - [ 0.0005883400000000, -0.0010171700000000, 0.0020563700000000 ] - [ -0.0038641400000000, 0.0010919700000000, 0.0143333100000000 ] - [ -0.0008984300000000, 0.0007115900000000, -0.0022735100000000 ] - [ 0.0067542700000000, -0.0088887100000000, 0.0067911100000000 ] - [ -0.0003265400000000, 0.0037282900000000, 0.0023243100000000 ] - [ 0.0002294800000000, -0.0015978600000000, 0.0015144600000000 ] - [ 0.0002015500000000, -0.0015698700000000, 0.0020616600000000 ] - [ -0.0001753200000000, 0.0014554300000000, 0.0019460400000000 ] - [ -0.0002882600000000, -0.0008609400000000, -0.0017843000000000 ] - [ -0.0002743700000000, -0.0010361500000000, -0.0024553200000000 ] - [ 0.0006840000000000, -0.0020638700000000, -0.0014810900000000 ] - [ -0.0007773500000000, -0.0020592200000000, -0.0007996200000000 ] - [ 0.0028257200000000, 0.0041809400000000, 0.0032501000000000 ] - [ -0.0007415000000000, -0.0042081300000000, 0.0002925000000000 ] - [ 0.0001005900000000, -0.0000836900000000, 0.0013443700000000 ] - [ -0.0002896500000000, 0.0039347900000000, 0.0005463800000000 ] - [ -0.0003221900000000, 0.0008949000000000, -0.0007850900000000 ] - [ 0.0005010100000000, 0.0013085000000000, -0.0000691400000000 ] - [ 0.0011019800000000, -0.0018136000000000, 0.0034855700000000 ] - [ -0.0017276600000000, -0.0007334400000000, -0.0002071400000000 ] - [ -0.0045110300000000, 0.0003999500000000, -0.0040881400000000 ] - [ -0.0008361900000000, -0.0024771500000000, -0.0021209200000000 ] - [ -0.0015151900000000, -0.0003585800000000, -0.0025091400000000 ] - [ 0.0063427700000000, 0.0022393500000000, -0.0071475900000000 ] - [ 0.0015523600000000, 0.0017839800000000, 0.0023345200000000 ] - [ 0.0013909800000000, 0.0003150900000000, 0.0029064600000000 ]- atom: 41 displacement: [ -0.0031884234054746, 0.0000000000000000, 0.0094780776630824 ] forces: - [ -0.0005861600000000, -0.0011165500000000, -0.0011319000000000 ] - [ -0.0041224700000000, -0.0055508900000000, -0.0036186700000000 ] - [ 0.0019539700000000, 0.0011213900000000, 0.0032773100000000 ] - [ 0.0004908500000000, 0.0020300300000000, 0.0004587300000000 ] - [ 0.0047186600000000, -0.0005472600000000, -0.0089931200000000 ] - [ 0.0003355100000000, -0.0023087700000000, -0.0009752800000000 ] - [ 0.0002606700000000, 0.0021002000000000, 0.0028841300000000 ] - [ 0.0026998200000000, -0.0061690300000000, 0.0106372500000000 ] - [ 0.0058853500000000, -0.0283013900000000, 0.0527971500000000 ] - [ -0.0008236300000000, -0.0004371500000000, 0.0009620000000000 ] - [ 0.0016474600000000, -0.0030245100000000, -0.0008856700000000 ] - [ 0.0046750300000000, 0.0024811600000000, -0.0048372700000000 ] - [ 0.0000795500000000, 0.0009882100000000, 0.0001604600000000 ] - [ 0.0025101600000000, -0.0007462500000000, -0.0009949300000000 ] - [ -0.0032532200000000, -0.0015241700000000, -0.0006232800000000 ] - [ -0.0004988900000000, 0.0012415900000000, -0.0009867100000000 ] - [ 0.0005893900000000, 0.0033106400000000, -0.0026266500000000 ] - [ 0.0040505800000000, -0.0051931200000000, -0.0091214800000000 ] - [ 0.0009728600000000, 0.0032272000000000, -0.0027355300000000 ] - [ -0.0001157900000000, 0.0015640000000000, 0.0006623100000000 ] - [ -0.0012056800000000, -0.0012373700000000, 0.0027122300000000 ] - [ -0.0002550300000000, -0.0015981800000000, 0.0065322700000000 ] - [ -0.0020767300000000, 0.0016026300000000, 0.0053847500000000 ] - [ 0.0003392500000000, -0.0016191900000000, -0.0009335500000000 ] - [ -0.0009961800000000, 0.0023503400000000, -0.0024589800000000 ] - [ 0.0002410500000000, 0.0019244100000000, -0.0013798600000000 ] - [ -0.0007280800000000, 0.0014317900000000, 0.0004408300000000 ] - [ -0.0014273100000000, 0.0024614600000000, -0.0013735700000000 ] - [ 0.0051181500000000, -0.0011361200000000, 0.0067144300000000 ] - [ -0.0001039400000000, -0.0019033100000000, 0.0020866800000000 ] - [ 0.0003417100000000, -0.0019347700000000, -0.0010330900000000 ] - [ -0.0003307000000000, -0.0014421300000000, -0.0010486400000000 ] - [ -0.0038614800000000, -0.0010044500000000, -0.0013550500000000 ] - [ -0.0002975300000000, 0.0005643300000000, -0.0019022500000000 ] - [ 0.0008547800000000, -0.0049412600000000, -0.0026689000000000 ] - [ 0.0000090800000000, 0.0013623100000000, -0.0007396100000000 ] - [ -0.0025065100000000, 0.0014699200000000, 0.0076741900000000 ] - [ -0.0007189100000000, -0.0006813900000000, 0.0039375000000000 ] - [ 0.0001271200000000, -0.0003578800000000, -0.0019517500000000 ] - [ 0.0092209600000000, 0.0031812700000000, 0.0138530000000000 ] - [ -0.0141659700000000, 0.0516648600000000, -0.1119678800000000 ] - [ 0.0000164600000000, -0.0015344900000000, -0.0016343000000000 ] - [ -0.0030169400000000, 0.0007476400000000, -0.0003367200000000 ] - [ -0.0004875600000000, -0.0018717900000000, 0.0005085800000000 ] - [ 0.0018910800000000, -0.0024379800000000, 0.0046293300000000 ] - [ 0.0007092800000000, 0.0027834900000000, 0.0009391200000000 ] - [ -0.0002226600000000, 0.0017236800000000, -0.0004208000000000 ] - [ -0.0013209700000000, 0.0008386100000000, 0.0043559400000000 ] - [ -0.0119811700000000, -0.0098759300000000, 0.0210654500000000 ] - [ 0.0003353100000000, -0.0008550400000000, 0.0026280200000000 ] - [ -0.0012395600000000, -0.0015382700000000, -0.0020408000000000 ] - [ -0.0009210100000000, -0.0011177400000000, -0.0010251100000000 ] - [ 0.0013789100000000, 0.0013467100000000, -0.0073526000000000 ] - [ -0.0001101900000000, -0.0002851000000000, -0.0032279300000000 ] - [ 0.0007711000000000, 0.0031922800000000, 0.0025406900000000 ] - [ -0.0015586700000000, -0.0040432600000000, 0.0131478300000000 ] - [ 0.0010261100000000, 0.0010879700000000, -0.0026248000000000 ] - [ 0.0023726200000000, -0.0030032500000000, 0.0014897800000000 ] - [ -0.0015092600000000, 0.0007051400000000, 0.0013481700000000 ] - [ -0.0000231400000000, -0.0000635600000000, 0.0015381200000000 ] - [ 0.0003327200000000, -0.0003304100000000, 0.0020977000000000 ] - [ 0.0020293800000000, -0.0008879700000000, 0.0031844800000000 ] - [ -0.0008182700000000, -0.0010892100000000, -0.0014380000000000 ] - [ -0.0007913100000000, 0.0002798200000000, -0.0012347800000000 ] - [ -0.0009813000000000, -0.0018189300000000, -0.0018922900000000 ] - [ -0.0011031500000000, -0.0007048000000000, -0.0019295200000000 ] - [ 0.0055439300000000, -0.0001510700000000, 0.0024120600000000 ] - [ -0.0000599800000000, -0.0018142400000000, 0.0006084400000000 ] - [ 0.0000234600000000, 0.0010866500000000, 0.0015617400000000 ] - [ -0.0015723000000000, 0.0017127800000000, 0.0027638500000000 ] - [ 0.0006741900000000, 0.0016886800000000, -0.0003997500000000 ] - [ 0.0012426300000000, 0.0020933300000000, 0.0003044300000000 ] - [ 0.0004117800000000, -0.0014940800000000, 0.0028887700000000 ] - [ 0.0000771200000000, -0.0006381400000000, 0.0012527500000000 ] - [ 0.0031048800000000, -0.0021484100000000, 0.0028384800000000 ] - [ -0.0005472200000000, -0.0013945300000000, -0.0023041900000000 ] - [ -0.0005334100000000, 0.0007947300000000, -0.0029345200000000 ] - [ -0.0042184400000000, 0.0032335200000000, -0.0036764100000000 ] - [ 0.0011752000000000, 0.0015875500000000, 0.0027315400000000 ] - [ 0.0008526000000000, 0.0008930100000000, 0.0028056500000000 ]- atom: 41 displacement: [ 0.0031884234054746, 0.0000000000000000, -0.0094780776630824 ] forces: - [ 0.0005960100000000, -0.0024838800000000, 0.0011252600000000 ] - [ 0.0041400100000000, 0.0019760300000000, 0.0036199300000000 ] - [ -0.0019624700000000, 0.0024712700000000, -0.0032328300000000 ] - [ -0.0004923000000000, 0.0015588100000000, -0.0004476400000000 ] - [ -0.0047529700000000, -0.0030409900000000, 0.0089711400000000 ] - [ -0.0003521900000000, -0.0012747400000000, 0.0009761900000000 ] - [ -0.0002472800000000, 0.0014925200000000, -0.0028481600000000 ] - [ -0.0025421300000000, 0.0096225600000000, -0.0106309100000000 ] - [ -0.0069226400000000, 0.0303241400000000, -0.0545483500000000 ] - [ 0.0008243200000000, 0.0004169900000000, -0.0009975400000000 ] - [ -0.0016196900000000, 0.0029792200000000, 0.0008941100000000 ] - [ -0.0046441500000000, -0.0024491000000000, 0.0048502700000000 ] - [ -0.0000869200000000, -0.0009902900000000, -0.0001736700000000 ] - [ -0.0025095800000000, 0.0007496600000000, 0.0009681000000000 ] - [ 0.0032385400000000, 0.0015315600000000, 0.0006422800000000 ] - [ 0.0004937300000000, -0.0012535400000000, 0.0010056400000000 ] - [ -0.0002175400000000, 0.0004813300000000, -0.0001592700000000 ] - [ -0.0036965500000000, 0.0090508100000000, 0.0063530000000000 ] - [ -0.0013140100000000, 0.0005719600000000, 0.0055077600000000 ] - [ -0.0002454500000000, 0.0022462700000000, 0.0021038900000000 ] - [ 0.0008303600000000, -0.0025540000000000, 0.0000632600000000 ] - [ -0.0001495400000000, -0.0022472000000000, -0.0037529500000000 ] - [ 0.0022385100000000, -0.0049631600000000, -0.0073776400000000 ] - [ 0.0000241100000000, -0.0021926900000000, -0.0018162600000000 ] - [ 0.0013506500000000, 0.0014585800000000, -0.0003327800000000 ] - [ 0.0001192100000000, 0.0018821700000000, -0.0013933900000000 ] - [ 0.0003566000000000, 0.0023669200000000, 0.0023176100000000 ] - [ 0.0010440200000000, 0.0013545800000000, 0.0041324800000000 ] - [ -0.0054341300000000, -0.0026385100000000, -0.0039883200000000 ] - [ -0.0002561700000000, -0.0019113100000000, 0.0006745300000000 ] - [ 0.0000251300000000, -0.0018772600000000, -0.0017231400000000 ] - [ 0.0007049000000000, -0.0023605300000000, -0.0017054000000000 ] - [ 0.0037469600000000, 0.0015186000000000, -0.0022360500000000 ] - [ 0.0002109700000000, -0.0000319700000000, -0.0017026300000000 ] - [ -0.0007722800000000, 0.0053977500000000, 0.0063029500000000 ] - [ 0.0000856400000000, -0.0007756000000000, 0.0043547200000000 ] - [ 0.0025619500000000, -0.0019521000000000, -0.0040386600000000 ] - [ 0.0007951700000000, 0.0001484500000000, -0.0003521600000000 ] - [ -0.0002130800000000, -0.0001564800000000, -0.0016346800000000 ] - [ -0.0094592400000000, -0.0037420300000000, -0.0176301400000000 ] - [ 0.0149948600000000, -0.0566046700000000, 0.1108526300000000 ] - [ -0.0002195100000000, -0.0009662100000000, -0.0007163700000000 ] - [ 0.0031885800000000, -0.0032440900000000, 0.0026460700000000 ] - [ 0.0006839000000000, -0.0006333400000000, 0.0017985500000000 ] - [ -0.0016920900000000, 0.0049395500000000, -0.0022645600000000 ] - [ -0.0005121700000000, -0.0002860700000000, 0.0014144400000000 ] - [ 0.0000234500000000, 0.0007926900000000, -0.0019120600000000 ] - [ 0.0011123200000000, 0.0016559400000000, -0.0066968100000000 ] - [ 0.0131356400000000, 0.0076222000000000, -0.0158909700000000 ] - [ 0.0005884300000000, -0.0015828100000000, 0.0028709500000000 ] - [ 0.0002946400000000, -0.0008993900000000, -0.0034467700000000 ] - [ -0.0000131000000000, -0.0013325900000000, -0.0044692100000000 ] - [ -0.0022557700000000, 0.0010516900000000, 0.0018835300000000 ] - [ -0.0008108900000000, 0.0027457000000000, -0.0022581500000000 ] - [ 0.0001588900000000, -0.0007235600000000, 0.0029407600000000 ] - [ 0.0024826500000000, 0.0063785500000000, -0.0075255100000000 ] - [ -0.0011007400000000, -0.0005645500000000, -0.0009763300000000 ] - [ -0.0024953000000000, 0.0035651900000000, -0.0051125100000000 ] - [ 0.0015911300000000, -0.0001808500000000, 0.0022477100000000 ] - [ 0.0001099300000000, 0.0005852900000000, 0.0020562500000000 ] - [ -0.0002500400000000, -0.0001883300000000, 0.0014946900000000 ] - [ -0.0019469800000000, 0.0003678600000000, 0.0003987900000000 ] - [ 0.0007464800000000, 0.0005753000000000, -0.0021431700000000 ] - [ 0.0007124400000000, -0.0008026400000000, -0.0023525300000000 ] - [ 0.0007825100000000, -0.0006964000000000, -0.0004507800000000 ] - [ 0.0009095700000000, -0.0018014600000000, -0.0004047700000000 ] - [ -0.0053386800000000, -0.0023803700000000, -0.0001044700000000 ] - [ 0.0002576300000000, -0.0006898800000000, 0.0017268900000000 ] - [ 0.0001780200000000, 0.0014222700000000, 0.0007817700000000 ] - [ 0.0017870200000000, 0.0007860900000000, -0.0004118000000000 ] - [ -0.0008732500000000, 0.0008224600000000, -0.0019288100000000 ] - [ -0.0014436200000000, 0.0004084000000000, -0.0026449000000000 ] - [ 0.0005202200000000, -0.0009480200000000, 0.0026087700000000 ] - [ 0.0008606100000000, -0.0018071000000000, 0.0042560000000000 ] - [ -0.0039799300000000, -0.0003103300000000, -0.0083186500000000 ] - [ -0.0003748700000000, -0.0010451200000000, -0.0031902700000000 ] - [ -0.0003940400000000, 0.0016449500000000, -0.0025489900000000 ] - [ 0.0032681600000000, -0.0007863800000000, -0.0017809400000000 ] - [ -0.0002544200000000, 0.0008533100000000, 0.0027515000000000 ] - [ 0.0000718800000000, 0.0015519000000000, 0.0026794200000000 ]- atom: 49 displacement: [ 0.0099999924319826, 0.0000000000000000, -0.0000123028569868 ] forces: - [ -0.0040858700000000, 0.0020919800000000, -0.0029550800000000 ] - [ -0.0048072700000000, -0.0062230100000000, -0.0045094400000000 ] - [ -0.0036943100000000, 0.0017510800000000, -0.0003758300000000 ] - [ -0.0009748100000000, 0.0018533800000000, -0.0001743400000000 ] - [ 0.0243467400000000, 0.0026191600000000, -0.0162236200000000 ] - [ 0.0009614600000000, -0.0017582100000000, 0.0001802300000000 ] - [ 0.0040178200000000, 0.0028065900000000, 0.0023750600000000 ] - [ 0.0053909400000000, 0.0003728600000000, 0.0021976200000000 ] - [ 0.0800801600000000, -0.0072966800000000, -0.0260442600000000 ] - [ 0.0003805800000000, 0.0002257400000000, 0.0001160000000000 ] - [ 0.0012463600000000, -0.0011154300000000, 0.0009755000000000 ] - [ 0.0010945400000000, 0.0013226500000000, 0.0018148000000000 ] - [ -0.0018696200000000, -0.0050796600000000, -0.0015657000000000 ] - [ -0.0031710500000000, 0.0048640900000000, -0.0019757200000000 ] - [ -0.0049215900000000, -0.0018443200000000, -0.0018841500000000 ] - [ -0.0004933100000000, 0.0004153800000000, -0.0005537600000000 ] - [ 0.0041579300000000, 0.0031868600000000, -0.0019489100000000 ] - [ 0.0112570300000000, 0.0025489800000000, -0.0025773000000000 ] - [ 0.0006528600000000, 0.0020224400000000, -0.0063860600000000 ] - [ -0.0000836300000000, 0.0019069200000000, 0.0011410500000000 ] - [ -0.0033225800000000, -0.0001193300000000, 0.0023178400000000 ] - [ -0.0025633100000000, -0.0045968700000000, 0.0032052000000000 ] - [ 0.0011798600000000, -0.0009896800000000, 0.0040441900000000 ] - [ 0.0004967500000000, -0.0018147600000000, -0.0009425400000000 ] - [ -0.0068687500000000, 0.0017435200000000, -0.0022527200000000 ] - [ -0.0006342400000000, 0.0018763900000000, -0.0013886500000000 ] - [ -0.0005458700000000, 0.0002673600000000, 0.0020158700000000 ] - [ -0.0008033900000000, 0.0047435900000000, 0.0030244900000000 ] - [ 0.0029201600000000, 0.0019085700000000, -0.0022510600000000 ] - [ 0.0001905300000000, -0.0017184900000000, 0.0012162500000000 ] - [ -0.0006980700000000, -0.0029102900000000, -0.0026367500000000 ] - [ -0.0009388200000000, -0.0008652300000000, -0.0021846700000000 ] - [ -0.0001769700000000, 0.0006553400000000, -0.0019073500000000 ] - [ -0.0000193100000000, 0.0000952500000000, -0.0018449500000000 ] - [ 0.0001551500000000, -0.0069523900000000, -0.0055761300000000 ] - [ -0.0004884400000000, 0.0004360800000000, 0.0017614500000000 ] - [ -0.0043041000000000, 0.0027399300000000, -0.0018386300000000 ] - [ -0.0002908500000000, -0.0006632200000000, 0.0017772100000000 ] - [ -0.0006909400000000, -0.0010412600000000, -0.0020194500000000 ] - [ 0.0192709100000000, 0.0155161400000000, 0.0030000500000000 ] - [ 0.0002552400000000, 0.0047506200000000, -0.0142880600000000 ] - [ -0.0003945600000000, -0.0018381200000000, -0.0014066400000000 ] - [ 0.0003617200000000, -0.0011311100000000, 0.0007753700000000 ] - [ 0.0002763800000000, -0.0009035800000000, 0.0004224400000000 ] - [ 0.0135588600000000, -0.0103282800000000, 0.0075902900000000 ] - [ -0.0007183600000000, 0.0020925900000000, 0.0012597400000000 ] - [ -0.0003789300000000, 0.0013850000000000, -0.0009343600000000 ] - [ -0.0043670800000000, -0.0030498600000000, -0.0047045900000000 ] - [ -0.1707076100000000, 0.0013124800000000, 0.0744838800000000 ] - [ -0.0000563100000000, -0.0011912100000000, 0.0027915300000000 ] - [ -0.0012466200000000, -0.0020483100000000, -0.0012608000000000 ] - [ -0.0012364400000000, -0.0010308000000000, -0.0016626300000000 ] - [ 0.0068675400000000, 0.0001921200000000, -0.0058792900000000 ] - [ -0.0001228700000000, 0.0014641500000000, -0.0026815100000000 ] - [ 0.0002800800000000, 0.0011596400000000, 0.0018254400000000 ] - [ -0.0001047400000000, 0.0017177100000000, 0.0006407700000000 ] - [ -0.0006194800000000, 0.0026816100000000, -0.0008872400000000 ] - [ -0.0001513800000000, -0.0001045700000000, -0.0023009400000000 ] - [ 0.0033831300000000, -0.0013114100000000, 0.0016960300000000 ] - [ 0.0005022900000000, 0.0007126700000000, 0.0019493500000000 ] - [ 0.0013006400000000, -0.0010042900000000, 0.0030420200000000 ] - [ 0.0026316500000000, -0.0014489500000000, 0.0035993000000000 ] - [ 0.0087927400000000, 0.0058279000000000, 0.0001475200000000 ] - [ -0.0000953600000000, -0.0014966000000000, -0.0019497400000000 ] - [ 0.0032821800000000, 0.0009362300000000, -0.0004383200000000 ] - [ 0.0006917800000000, -0.0018918700000000, -0.0009572300000000 ] - [ -0.0021494800000000, -0.0053006300000000, 0.0041461700000000 ] - [ -0.0002674400000000, -0.0016237300000000, 0.0009533000000000 ] - [ -0.0000647900000000, 0.0023186900000000, 0.0010402200000000 ] - [ 0.0091139600000000, -0.0055913600000000, 0.0002186500000000 ] - [ 0.0020245700000000, 0.0023465800000000, 0.0002995800000000 ] - [ 0.0012273800000000, 0.0021649800000000, -0.0003106900000000 ] - [ 0.0038247100000000, -0.0005182000000000, 0.0023769000000000 ] - [ 0.0038219800000000, -0.0015828500000000, 0.0023504000000000 ] - [ 0.0091908900000000, -0.0026623400000000, -0.0117752900000000 ] - [ -0.0001643000000000, -0.0010609800000000, -0.0030130400000000 ] - [ -0.0020069800000000, 0.0023730200000000, -0.0024265900000000 ] - [ -0.0012736400000000, -0.0016605900000000, -0.0015800500000000 ] - [ 0.0028629400000000, 0.0014400000000000, 0.0046977500000000 ] - [ 0.0005230500000000, 0.0009222300000000, 0.0030046300000000 ]- atom: 49 displacement: [ -0.0099999924319826, 0.0000000000000000, 0.0000123028569868 ] forces: - [ 0.0040902900000000, -0.0057134200000000, 0.0029635500000000 ] - [ 0.0048055000000000, 0.0026714000000000, 0.0045247800000000 ] - [ 0.0036939400000000, 0.0018522000000000, 0.0003670100000000 ] - [ 0.0009725200000000, 0.0017385300000000, 0.0001769300000000 ] - [ -0.0233374600000000, -0.0059845400000000, 0.0149270700000000 ] - [ -0.0009404200000000, -0.0018535800000000, -0.0001774700000000 ] - [ -0.0040037700000000, 0.0007751000000000, -0.0023674400000000 ] - [ -0.0053711200000000, 0.0032212000000000, -0.0021781300000000 ] - [ -0.0859709100000000, 0.0081958200000000, 0.0291514000000000 ] - [ -0.0003978200000000, -0.0002468500000000, -0.0000942900000000 ] - [ -0.0012518500000000, 0.0011113400000000, -0.0009815400000000 ] - [ -0.0011166500000000, -0.0013279900000000, -0.0018531100000000 ] - [ 0.0018673800000000, 0.0050473300000000, 0.0015301100000000 ] - [ 0.0031832700000000, -0.0048363500000000, 0.0019334100000000 ] - [ 0.0049060500000000, 0.0018402100000000, 0.0018898200000000 ] - [ 0.0004874000000000, -0.0004168100000000, 0.0005587300000000 ] - [ -0.0037992100000000, 0.0006399400000000, -0.0008230400000000 ] - [ -0.0109341000000000, 0.0011909000000000, -0.0001839100000000 ] - [ -0.0010764900000000, 0.0018012800000000, 0.0091454000000000 ] - [ -0.0002944300000000, 0.0018916500000000, 0.0016108100000000 ] - [ 0.0029531000000000, -0.0037015400000000, 0.0004375400000000 ] - [ 0.0021955000000000, 0.0008029700000000, -0.0004590200000000 ] - [ -0.0008042000000000, -0.0028100100000000, -0.0067993100000000 ] - [ -0.0001299300000000, -0.0019994300000000, -0.0018241200000000 ] - [ 0.0072260500000000, 0.0020664200000000, -0.0005212800000000 ] - [ 0.0009927800000000, 0.0019305300000000, -0.0013792000000000 ] - [ 0.0001855100000000, 0.0035238000000000, 0.0007578300000000 ] - [ 0.0004503600000000, -0.0009127300000000, -0.0002427900000000 ] - [ -0.0031068300000000, -0.0056904100000000, 0.0051752100000000 ] - [ -0.0005461700000000, -0.0020978200000000, 0.0015563100000000 ] - [ 0.0010570500000000, -0.0009044500000000, -0.0001241400000000 ] - [ 0.0012981300000000, -0.0029389000000000, -0.0005758300000000 ] - [ 0.0000975700000000, -0.0001401100000000, -0.0016790300000000 ] - [ -0.0000640900000000, 0.0004361900000000, -0.0017517300000000 ] - [ -0.0000312800000000, 0.0075391200000000, 0.0092249900000000 ] - [ 0.0005783100000000, 0.0000830000000000, 0.0018102300000000 ] - [ 0.0043522900000000, -0.0032608000000000, 0.0054525700000000 ] - [ 0.0003671200000000, 0.0001648600000000, 0.0018440600000000 ] - [ 0.0006244400000000, 0.0005309400000000, -0.0015702900000000 ] - [ -0.0196991000000000, -0.0163560500000000, -0.0066925000000000 ] - [ -0.0004012600000000, -0.0073238400000000, 0.0120400100000000 ] - [ 0.0001955300000000, -0.0006603900000000, -0.0009402200000000 ] - [ -0.0001615600000000, -0.0013781400000000, 0.0015612800000000 ] - [ -0.0000737500000000, -0.0016064100000000, 0.0019248100000000 ] - [ -0.0135383300000000, 0.0130411300000000, -0.0053727000000000 ] - [ 0.0009639800000000, 0.0004257800000000, 0.0010820700000000 ] - [ 0.0001776100000000, 0.0011290500000000, -0.0013920800000000 ] - [ 0.0041362700000000, 0.0055923400000000, 0.0024462200000000 ] - [ 0.1766680300000000, -0.0047845200000000, -0.0709269100000000 ] - [ 0.0009853800000000, -0.0012365800000000, 0.0026888000000000 ] - [ 0.0003137900000000, -0.0003921000000000, -0.0042306200000000 ] - [ 0.0003251200000000, -0.0014142100000000, -0.0038258500000000 ] - [ -0.0077912700000000, 0.0022506700000000, 0.0003958100000000 ] - [ -0.0007988900000000, 0.0009798300000000, -0.0028123500000000 ] - [ 0.0006414700000000, 0.0012829700000000, 0.0036632700000000 ] - [ 0.0010094500000000, 0.0007215600000000, 0.0048599700000000 ] - [ 0.0005335000000000, -0.0021476600000000, -0.0027067900000000 ] - [ 0.0000689300000000, 0.0006224600000000, -0.0012956600000000 ] - [ -0.0033220200000000, 0.0018467900000000, 0.0019074600000000 ] - [ -0.0004178700000000, -0.0001866800000000, 0.0016485400000000 ] - [ -0.0012193900000000, 0.0004886500000000, 0.0005483700000000 ] - [ -0.0025425500000000, 0.0009185800000000, -0.0000091300000000 ] - [ -0.0087826200000000, -0.0062588800000000, -0.0037358500000000 ] - [ -0.0000076600000000, 0.0009647700000000, -0.0016479700000000 ] - [ -0.0034859900000000, -0.0034515800000000, -0.0018906900000000 ] - [ -0.0008939000000000, -0.0006196400000000, -0.0013747200000000 ] - [ 0.0023418600000000, 0.0027673900000000, -0.0018049100000000 ] - [ 0.0004663200000000, -0.0008811000000000, 0.0013815500000000 ] - [ 0.0002569900000000, 0.0002069700000000, 0.0012954400000000 ] - [ -0.0088009100000000, 0.0080070600000000, 0.0020875200000000 ] - [ -0.0022203400000000, 0.0001694100000000, -0.0026349500000000 ] - [ -0.0014278800000000, 0.0003350100000000, -0.0020255200000000 ] - [ -0.0028858100000000, -0.0019106500000000, 0.0031208200000000 ] - [ -0.0028882700000000, -0.0008740100000000, 0.0031469000000000 ] - [ -0.0100395100000000, 0.0001965800000000, 0.0062279100000000 ] - [ -0.0007692300000000, -0.0013766700000000, -0.0024754900000000 ] - [ 0.0010708700000000, 0.0000744300000000, -0.0030592900000000 ] - [ 0.0003186900000000, 0.0040965400000000, -0.0039063100000000 ] - [ -0.0019272100000000, 0.0010014600000000, 0.0007979700000000 ] - [ 0.0004136700000000, 0.0015206600000000, 0.0024836800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018839200000000, -0.0043280800000000, 0.0019854600000000 ] - [ -0.0030906000000000, -0.0020440100000000, -0.0023001800000000 ] - [ -0.0001890600000000, 0.0030565000000000, -0.0003201600000000 ] - [ -0.0001553900000000, 0.0003363400000000, -0.0000232800000000 ] - [ -0.0008066700000000, 0.0053979600000000, 0.0014783900000000 ] - [ 0.0009674500000000, -0.0060807200000000, -0.0002846900000000 ] - [ -0.0020475000000000, -0.0007384600000000, -0.0025854800000000 ] - [ 0.0008570500000000, 0.0014561000000000, 0.0024433700000000 ] - [ -0.0038620900000000, 0.0221474400000000, 0.0019276200000000 ] - [ 0.0000907800000000, -0.0057651700000000, 0.0013702000000000 ] - [ 0.0008017400000000, -0.0016245000000000, 0.0015692500000000 ] - [ -0.0014071800000000, 0.0002983400000000, -0.0035196700000000 ] - [ -0.0010749400000000, -0.0021069600000000, -0.0012881600000000 ] - [ 0.0028118000000000, 0.0007483500000000, 0.0008623900000000 ] - [ -0.0001724000000000, 0.0015104200000000, -0.0000954600000000 ] - [ -0.0002386400000000, -0.0018234800000000, -0.0002413600000000 ] - [ -0.0001661800000000, -0.0073512600000000, 0.0001649600000000 ] - [ -0.0018012300000000, 0.0042412400000000, -0.0017603900000000 ] - [ 0.0005374500000000, 0.0058928900000000, 0.0041595800000000 ] - [ -0.0006215500000000, -0.0006558600000000, 0.0002446500000000 ] - [ 0.0023255300000000, -0.0030916300000000, 0.0009844300000000 ] - [ -0.0014129400000000, -0.0023734700000000, 0.0022807500000000 ] - [ 0.0002191800000000, 0.0012943700000000, -0.0007286500000000 ] - [ 0.0004610400000000, -0.0039012800000000, -0.0017004600000000 ] - [ 0.0000718600000000, 0.0045120900000000, -0.0015045200000000 ] - [ -0.0001550600000000, 0.0002481800000000, -0.0012787300000000 ] - [ -0.0005634800000000, 0.0010825900000000, 0.0017708400000000 ] - [ 0.0007743300000000, 0.0024634000000000, 0.0006468000000000 ] - [ -0.0000060100000000, 0.0043695500000000, 0.0010059700000000 ] - [ -0.0001988800000000, -0.0038745300000000, 0.0017091000000000 ] - [ 0.0002498900000000, -0.0021758100000000, -0.0014183100000000 ] - [ -0.0000318500000000, -0.0016004300000000, -0.0013781300000000 ] - [ 0.0005880000000000, -0.0010520100000000, -0.0011092400000000 ] - [ -0.0003144400000000, 0.0013756400000000, -0.0019675900000000 ] - [ -0.0056779600000000, 0.0058330200000000, 0.0109693000000000 ] - [ 0.0007596800000000, 0.0016908500000000, 0.0000152700000000 ] - [ 0.0000996200000000, 0.0006660300000000, -0.0019399500000000 ] - [ -0.0006484200000000, 0.0023058300000000, 0.0052606300000000 ] - [ -0.0017987400000000, 0.0030249400000000, -0.0014723200000000 ] - [ 0.0111320100000000, 0.0003189100000000, -0.0007419100000000 ] - [ 0.0043576300000000, -0.0030342100000000, -0.0088905100000000 ] - [ -0.0003872700000000, 0.0006888600000000, -0.0008612700000000 ] - [ -0.0001351400000000, -0.0018293700000000, 0.0009593000000000 ] - [ 0.0003632300000000, -0.0007310000000000, 0.0015735400000000 ] - [ -0.0103387700000000, 0.0044866200000000, -0.0022030900000000 ] - [ 0.0043904000000000, 0.0057650800000000, 0.0010065300000000 ] - [ 0.0005178200000000, 0.0035062400000000, -0.0030235000000000 ] - [ -0.0006621100000000, 0.0014346400000000, 0.0041403100000000 ] - [ 0.0035715900000000, -0.0466427500000000, -0.0019246500000000 ] - [ 0.0005167500000000, 0.0048580700000000, 0.0026394000000000 ] - [ -0.0006894800000000, -0.0010258600000000, -0.0036552300000000 ] - [ 0.0003321800000000, -0.0010137900000000, -0.0014093200000000 ] - [ -0.0015051100000000, -0.0002583700000000, -0.0021452000000000 ] - [ -0.0002546200000000, 0.0024097300000000, -0.0030994300000000 ] - [ 0.0005540600000000, 0.0021230300000000, 0.0029059500000000 ] - [ -0.0000025600000000, 0.0009378800000000, 0.0030473500000000 ] - [ 0.0002050400000000, -0.0001292300000000, -0.0017474300000000 ] - [ -0.0002594600000000, 0.0009817200000000, -0.0020693100000000 ] - [ 0.0007134200000000, -0.0016604200000000, 0.0011626700000000 ] - [ 0.0001567600000000, 0.0013580900000000, 0.0020569500000000 ] - [ -0.0002800800000000, 0.0010977300000000, 0.0012651700000000 ] - [ 0.0003787900000000, -0.0015712800000000, 0.0023928200000000 ] - [ 0.0050964300000000, 0.0005898700000000, -0.0020454200000000 ] - [ -0.0014834800000000, 0.0011301800000000, -0.0017377000000000 ] - [ -0.0001609200000000, -0.0017760400000000, -0.0005539200000000 ] - [ -0.0004759000000000, -0.0006889300000000, -0.0015654100000000 ] - [ -0.0008182400000000, -0.0028853300000000, 0.0018060400000000 ] - [ 0.0005114200000000, -0.0000312300000000, 0.0014766900000000 ] - [ 0.0003463900000000, 0.0028515400000000, 0.0007852500000000 ] - [ -0.0025999300000000, 0.0002878400000000, 0.0023570600000000 ] - [ -0.0007415600000000, 0.0007117500000000, -0.0017559400000000 ] - [ 0.0006346400000000, 0.0021906900000000, -0.0005579300000000 ] - [ 0.0001382300000000, -0.0010065500000000, 0.0028006400000000 ] - [ 0.0011894800000000, -0.0009984200000000, 0.0023209400000000 ] - [ 0.0009120900000000, -0.0016510100000000, -0.0042230600000000 ] - [ -0.0006450000000000, -0.0003280900000000, -0.0026444500000000 ] - [ 0.0006623700000000, 0.0020923000000000, -0.0020469100000000 ] - [ -0.0033631800000000, 0.0015343600000000, -0.0051992800000000 ] - [ 0.0002734600000000, 0.0008868800000000, 0.0026163100000000 ] - [ 0.0007905200000000, 0.0016555200000000, 0.0028556800000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018774800000000, 0.0007534000000000, -0.0019847000000000 ] - [ 0.0031037300000000, -0.0015862900000000, 0.0023014100000000 ] - [ 0.0001977300000000, 0.0005434300000000, 0.0003219800000000 ] - [ 0.0001583400000000, 0.0032650700000000, 0.0000225900000000 ] - [ 0.0007552700000000, -0.0090344500000000, -0.0014243500000000 ] - [ -0.0010113600000000, 0.0025161700000000, 0.0003088800000000 ] - [ 0.0020474800000000, 0.0043535700000000, 0.0025771000000000 ] - [ -0.0008341600000000, 0.0020952000000000, -0.0024457400000000 ] - [ 0.0040446300000000, -0.0222579800000000, -0.0020237500000000 ] - [ -0.0000598000000000, 0.0057836200000000, -0.0014068600000000 ] - [ -0.0007909200000000, 0.0016461800000000, -0.0015622500000000 ] - [ 0.0014056300000000, -0.0003333100000000, 0.0035427900000000 ] - [ 0.0010631300000000, 0.0021360900000000, 0.0012844400000000 ] - [ -0.0028357300000000, -0.0007812800000000, -0.0008645100000000 ] - [ 0.0001870300000000, -0.0015037900000000, 0.0001033800000000 ] - [ 0.0002337000000000, 0.0018236800000000, 0.0002427400000000 ] - [ 0.0005424900000000, 0.0111262900000000, -0.0029110100000000 ] - [ 0.0021413900000000, -0.0012920400000000, -0.0011109200000000 ] - [ -0.0009171100000000, -0.0020772600000000, -0.0014286300000000 ] - [ 0.0002706600000000, 0.0044708500000000, 0.0025392200000000 ] - [ -0.0026840600000000, -0.0007006000000000, 0.0017824200000000 ] - [ 0.0010426200000000, -0.0014574500000000, 0.0004816500000000 ] - [ 0.0001317500000000, -0.0050878300000000, -0.0020186400000000 ] - [ -0.0001009600000000, 0.0001011600000000, -0.0010588300000000 ] - [ 0.0002962700000000, -0.0007049600000000, -0.0012614500000000 ] - [ 0.0005228300000000, 0.0035580500000000, -0.0014851500000000 ] - [ 0.0001958100000000, 0.0027360300000000, 0.0009944200000000 ] - [ -0.0011417700000000, 0.0013246500000000, 0.0021204400000000 ] - [ -0.0003469000000000, -0.0082070700000000, 0.0017412900000000 ] - [ -0.0001748900000000, 0.0000736400000000, 0.0010381000000000 ] - [ 0.0001144400000000, -0.0016188700000000, -0.0013406200000000 ] - [ 0.0004003100000000, -0.0022170500000000, -0.0013862000000000 ] - [ -0.0006879900000000, 0.0016072300000000, -0.0025081000000000 ] - [ 0.0002128900000000, -0.0008311700000000, -0.0016531400000000 ] - [ 0.0057187800000000, -0.0052729800000000, -0.0072771100000000 ] - [ -0.0006710300000000, -0.0011341200000000, 0.0036245500000000 ] - [ 0.0000051000000000, -0.0012302100000000, 0.0055410700000000 ] - [ 0.0007526100000000, -0.0028585500000000, -0.0017085800000000 ] - [ 0.0016694900000000, -0.0035734200000000, -0.0021428500000000 ] - [ -0.0112897900000000, -0.0008146900000000, -0.0028750900000000 ] - [ -0.0045376200000000, 0.0005638100000000, 0.0065594500000000 ] - [ 0.0002005600000000, -0.0032307100000000, -0.0014495000000000 ] - [ 0.0003147300000000, -0.0007128700000000, 0.0013531100000000 ] - [ -0.0001806700000000, -0.0017976900000000, 0.0007332000000000 ] - [ 0.0104579500000000, -0.0019689500000000, 0.0044972400000000 ] - [ -0.0042726200000000, -0.0032567800000000, 0.0013074700000000 ] - [ -0.0006978100000000, -0.0009744200000000, 0.0006829700000000 ] - [ 0.0004990500000000, 0.0011434400000000, -0.0064813000000000 ] - [ -0.0025254300000000, 0.0451583800000000, 0.0075686400000000 ] - [ 0.0004434300000000, -0.0073100500000000, 0.0028423300000000 ] - [ -0.0002783300000000, -0.0014292400000000, -0.0018140200000000 ] - [ -0.0012982700000000, -0.0014163900000000, -0.0040671300000000 ] - [ 0.0005795700000000, 0.0026935900000000, -0.0033367000000000 ] - [ -0.0007085100000000, 0.0000367600000000, -0.0023611200000000 ] - [ 0.0004027500000000, 0.0003108500000000, 0.0025617800000000 ] - [ 0.0009622800000000, 0.0015123700000000, 0.0024101300000000 ] - [ -0.0002989900000000, 0.0006595700000000, -0.0018671300000000 ] - [ 0.0001591300000000, -0.0004274800000000, -0.0015452400000000 ] - [ -0.0006303600000000, 0.0022304700000000, 0.0024583900000000 ] - [ -0.0000536200000000, -0.0008190500000000, 0.0015583000000000 ] - [ 0.0003792000000000, -0.0016541300000000, 0.0023499900000000 ] - [ -0.0002868700000000, 0.0010358500000000, 0.0012133500000000 ] - [ -0.0051859200000000, -0.0011611400000000, -0.0015800600000000 ] - [ 0.0014134400000000, -0.0016753200000000, -0.0018728400000000 ] - [ -0.0000357700000000, -0.0007784600000000, -0.0017615200000000 ] - [ 0.0002986200000000, -0.0018431500000000, -0.0007428300000000 ] - [ 0.0010070400000000, 0.0003729700000000, 0.0004970800000000 ] - [ -0.0003266300000000, -0.0025094300000000, 0.0008427100000000 ] - [ -0.0001531800000000, -0.0003270700000000, 0.0015308400000000 ] - [ 0.0027856500000000, 0.0022689400000000, -0.0000570100000000 ] - [ 0.0005555900000000, 0.0018170600000000, -0.0005604900000000 ] - [ -0.0008195200000000, 0.0003531300000000, -0.0017578300000000 ] - [ 0.0008181800000000, -0.0014429600000000, 0.0026679800000000 ] - [ -0.0002275600000000, -0.0014351400000000, 0.0031496900000000 ] - [ -0.0019158900000000, -0.0007862200000000, -0.0012047400000000 ] - [ -0.0002998700000000, -0.0021160200000000, -0.0028283700000000 ] - [ -0.0016090100000000, 0.0003413900000000, -0.0034126500000000 ] - [ 0.0024277700000000, 0.0008938300000000, -0.0002378700000000 ] - [ 0.0006830600000000, 0.0015524000000000, 0.0028535800000000 ] - [ 0.0001643000000000, 0.0007888900000000, 0.0026101200000000 ]- atom: 49 displacement: [ -0.0031884234054746, 0.0000000000000000, 0.0094780776630824 ] forces: - [ 0.0006850600000000, -0.0025973400000000, 0.0012427500000000 ] - [ 0.0007291800000000, -0.0008449600000000, 0.0018447900000000 ] - [ -0.0004417500000000, 0.0017345300000000, -0.0023367500000000 ] - [ 0.0001142500000000, 0.0017126800000000, -0.0005302900000000 ] - [ -0.0201085000000000, -0.0066790100000000, 0.0224798100000000 ] - [ 0.0003092700000000, -0.0021902300000000, 0.0001879400000000 ] - [ -0.0028863600000000, -0.0016932400000000, -0.0032083600000000 ] - [ -0.0033491800000000, 0.0068228700000000, -0.0034946500000000 ] - [ -0.0573446200000000, 0.0061876800000000, 0.0418639200000000 ] - [ -0.0005039500000000, -0.0002920100000000, 0.0017745700000000 ] - [ -0.0011194200000000, 0.0035946300000000, -0.0039124400000000 ] - [ -0.0020224600000000, -0.0042080300000000, -0.0062026000000000 ] - [ 0.0014750300000000, 0.0020180400000000, 0.0041225500000000 ] - [ 0.0014253500000000, -0.0011286100000000, 0.0055802500000000 ] - [ 0.0035776200000000, 0.0008828000000000, -0.0036822300000000 ] - [ 0.0001505800000000, 0.0000063600000000, -0.0008815800000000 ] - [ -0.0015600700000000, 0.0026073800000000, 0.0015424100000000 ] - [ -0.0051658000000000, -0.0014249200000000, 0.0069784100000000 ] - [ -0.0070406100000000, 0.0033696200000000, -0.0016379300000000 ] - [ -0.0006033800000000, 0.0016066800000000, 0.0010972500000000 ] - [ 0.0028188900000000, -0.0036080700000000, 0.0017017900000000 ] - [ 0.0018759700000000, 0.0009185900000000, 0.0013868900000000 ] - [ 0.0011193900000000, -0.0035788200000000, -0.0099966400000000 ] - [ 0.0002265800000000, -0.0020978100000000, -0.0021998300000000 ] - [ 0.0036365300000000, 0.0018531500000000, 0.0007557600000000 ] - [ 0.0005136700000000, 0.0018922400000000, -0.0009187200000000 ] - [ 0.0005840700000000, 0.0031462900000000, 0.0005292200000000 ] - [ 0.0014956400000000, -0.0007712100000000, -0.0005609500000000 ] - [ -0.0037500200000000, 0.0002686400000000, 0.0077338100000000 ] - [ -0.0001605800000000, -0.0019481100000000, 0.0018554700000000 ] - [ -0.0000601700000000, -0.0021297800000000, -0.0024208200000000 ] - [ -0.0001203000000000, -0.0018319000000000, -0.0023956700000000 ] - [ 0.0002919700000000, -0.0005987900000000, 0.0006050500000000 ] - [ 0.0000214000000000, 0.0001901600000000, -0.0010697200000000 ] - [ -0.0051691400000000, 0.0111376800000000, 0.0103637500000000 ] - [ 0.0002469600000000, -0.0005418100000000, 0.0005702300000000 ] - [ 0.0035148600000000, -0.0066657100000000, 0.0099865900000000 ] - [ 0.0000912000000000, 0.0014691500000000, 0.0020882900000000 ] - [ 0.0005600300000000, -0.0002850700000000, -0.0022377800000000 ] - [ -0.0035755900000000, -0.0046693100000000, -0.0079639200000000 ] - [ -0.0095809800000000, -0.0113407300000000, 0.0185391000000000 ] - [ -0.0000750300000000, -0.0001255900000000, -0.0012454900000000 ] - [ 0.0004219300000000, -0.0010514200000000, 0.0031453100000000 ] - [ 0.0001989000000000, -0.0012192600000000, 0.0021638100000000 ] - [ -0.0010238900000000, 0.0034183500000000, -0.0044607200000000 ] - [ 0.0010686100000000, 0.0015154400000000, 0.0008857400000000 ] - [ -0.0001345200000000, 0.0005644600000000, -0.0014736700000000 ] - [ 0.0032323300000000, 0.0134724200000000, 0.0108950700000000 ] - [ 0.1252627600000000, -0.0069888300000000, -0.1104664600000000 ] - [ 0.0006757000000000, -0.0013085100000000, 0.0021288500000000 ] - [ 0.0007963100000000, -0.0022030400000000, -0.0026998000000000 ] - [ 0.0011855400000000, -0.0004054000000000, -0.0025693000000000 ] - [ -0.0057633000000000, 0.0021032000000000, -0.0018779700000000 ] - [ -0.0005064300000000, 0.0007820100000000, -0.0031335800000000 ] - [ -0.0003441400000000, 0.0010753700000000, 0.0047257800000000 ] - [ -0.0013466500000000, 0.0007381000000000, 0.0077422100000000 ] - [ -0.0000178900000000, -0.0003168500000000, 0.0006726400000000 ] - [ 0.0003492300000000, -0.0003558700000000, -0.0005808700000000 ] - [ 0.0029497600000000, -0.0027445200000000, 0.0000259400000000 ] - [ -0.0002874400000000, 0.0005964400000000, 0.0015716400000000 ] - [ -0.0003753400000000, -0.0002362200000000, 0.0017039500000000 ] - [ -0.0011377500000000, 0.0005375300000000, 0.0016286900000000 ] - [ -0.0066008300000000, -0.0058842900000000, -0.0065913200000000 ] - [ -0.0002996600000000, 0.0003878700000000, -0.0024579500000000 ] - [ 0.0012636700000000, 0.0008314300000000, -0.0020734900000000 ] - [ -0.0002215800000000, -0.0017574300000000, -0.0010490600000000 ] - [ -0.0005767800000000, -0.0012259900000000, 0.0052886300000000 ] - [ 0.0005554900000000, -0.0005469600000000, 0.0017932600000000 ] - [ 0.0000054500000000, 0.0006969600000000, 0.0009689700000000 ] - [ -0.0075206600000000, 0.0075462300000000, -0.0010671000000000 ] - [ -0.0008016400000000, 0.0005240400000000, -0.0016507600000000 ] - [ -0.0005649600000000, 0.0011175000000000, -0.0013904800000000 ] - [ -0.0009786100000000, -0.0018251100000000, 0.0015776400000000 ] - [ -0.0009517900000000, -0.0010370100000000, 0.0015845800000000 ] - [ -0.0119669500000000, 0.0006517700000000, 0.0092830900000000 ] - [ -0.0008121800000000, -0.0013463900000000, -0.0022775300000000 ] - [ 0.0003215600000000, 0.0014906200000000, -0.0039344300000000 ] - [ 0.0008790300000000, -0.0002079500000000, -0.0041432700000000 ] - [ 0.0015451000000000, 0.0012526600000000, 0.0051130900000000 ] - [ 0.0006960700000000, 0.0011905300000000, 0.0030646300000000 ]- atom: 49 displacement: [ 0.0031884234054746, 0.0000000000000000, -0.0094780776630824 ] forces: - [ -0.0007030800000000, -0.0009815600000000, -0.0012703500000000 ] - [ -0.0007647800000000, -0.0027556300000000, -0.0018806100000000 ] - [ 0.0004564400000000, 0.0018585500000000, 0.0023382200000000 ] - [ -0.0001108200000000, 0.0018783900000000, 0.0005343200000000 ] - [ 0.0220660600000000, 0.0034456700000000, -0.0241998500000000 ] - [ -0.0003014000000000, -0.0014145400000000, -0.0001962400000000 ] - [ 0.0028683000000000, 0.0052768500000000, 0.0032142500000000 ] - [ 0.0033099600000000, -0.0032183900000000, 0.0035081100000000 ] - [ 0.0537979600000000, -0.0056850900000000, -0.0406866200000000 ] - [ 0.0004966400000000, 0.0002746100000000, -0.0017338100000000 ] - [ 0.0011493500000000, -0.0036522300000000, 0.0039313800000000 ] - [ 0.0020609200000000, 0.0042684800000000, 0.0062130800000000 ] - [ -0.0014815100000000, -0.0020366400000000, -0.0041412700000000 ] - [ -0.0014054600000000, 0.0011539400000000, -0.0056113700000000 ] - [ -0.0036204200000000, -0.0008866200000000, 0.0037167200000000 ] - [ -0.0001595900000000, -0.0000057500000000, 0.0008800900000000 ] - [ 0.0019401500000000, 0.0012225600000000, -0.0043238900000000 ] - [ 0.0055328000000000, 0.0051460800000000, -0.0097966700000000 ] - [ 0.0067304200000000, 0.0004393200000000, 0.0043615000000000 ] - [ 0.0002367000000000, 0.0021933800000000, 0.0016495400000000 ] - [ -0.0031719300000000, -0.0002070900000000, 0.0010825800000000 ] - [ -0.0022290100000000, -0.0047101100000000, 0.0014039800000000 ] - [ -0.0007515900000000, -0.0002368800000000, 0.0072419400000000 ] - [ 0.0001390900000000, -0.0017156200000000, -0.0005653700000000 ] - [ -0.0033114400000000, 0.0019558500000000, -0.0035309400000000 ] - [ -0.0001568200000000, 0.0019138600000000, -0.0018471800000000 ] - [ -0.0009609300000000, 0.0006422700000000, 0.0022366900000000 ] - [ -0.0018826700000000, 0.0046138700000000, 0.0033297500000000 ] - [ 0.0035417000000000, -0.0040805100000000, -0.0047556900000000 ] - [ -0.0001976900000000, -0.0018680500000000, 0.0009173000000000 ] - [ 0.0004279700000000, -0.0016796300000000, -0.0003391800000000 ] - [ 0.0004899100000000, -0.0019760400000000, -0.0003639100000000 ] - [ -0.0003941400000000, 0.0011217200000000, -0.0042115900000000 ] - [ -0.0001074800000000, 0.0003409600000000, -0.0025260300000000 ] - [ 0.0051913400000000, -0.0104538100000000, -0.0066726300000000 ] - [ -0.0001623200000000, 0.0010496900000000, 0.0029977500000000 ] - [ -0.0034952600000000, 0.0062419000000000, -0.0064886500000000 ] - [ -0.0000190000000000, -0.0019992400000000, 0.0015396700000000 ] - [ -0.0006347000000000, -0.0002350200000000, -0.0013591900000000 ] - [ 0.0035950900000000, 0.0041747900000000, 0.0043234900000000 ] - [ 0.0091990000000000, 0.0086052600000000, -0.0205493000000000 ] - [ -0.0001255300000000, -0.0023688800000000, -0.0011060400000000 ] - [ -0.0002354000000000, -0.0014535000000000, -0.0008243300000000 ] - [ 0.0000001000000000, -0.0012906000000000, 0.0001746300000000 ] - [ 0.0013165400000000, -0.0009519800000000, 0.0067862700000000 ] - [ -0.0008303200000000, 0.0010218300000000, 0.0014542500000000 ] - [ -0.0000676500000000, 0.0019585700000000, -0.0008453400000000 ] - [ -0.0034917800000000, -0.0111570800000000, -0.0133991200000000 ] - [ -0.1230064900000000, 0.0039237400000000, 0.1164014200000000 ] - [ 0.0002492500000000, -0.0011215200000000, 0.0033537000000000 ] - [ -0.0017522800000000, -0.0002327000000000, -0.0027779900000000 ] - [ -0.0021278900000000, -0.0020455700000000, -0.0029047300000000 ] - [ 0.0048562100000000, 0.0003375600000000, -0.0036351100000000 ] - [ -0.0004138600000000, 0.0016562700000000, -0.0023678100000000 ] - [ 0.0012771800000000, 0.0013821000000000, 0.0007574900000000 ] - [ 0.0022843500000000, 0.0016805800000000, -0.0022582400000000 ] - [ -0.0000524900000000, 0.0008350000000000, -0.0042957500000000 ] - [ -0.0004252500000000, 0.0008703900000000, -0.0030093100000000 ] - [ -0.0028656600000000, 0.0032612500000000, 0.0035777200000000 ] - [ 0.0003690300000000, -0.0000745400000000, 0.0020208100000000 ] - [ 0.0004665300000000, -0.0002872500000000, 0.0018972800000000 ] - [ 0.0012394800000000, -0.0010707000000000, 0.0019682400000000 ] - [ 0.0065493800000000, 0.0054204300000000, 0.0030676000000000 ] - [ 0.0002024700000000, -0.0009149100000000, -0.0011339400000000 ] - [ -0.0014757100000000, -0.0033466700000000, -0.0002563000000000 ] - [ 0.0000152300000000, -0.0007525400000000, -0.0012859900000000 ] - [ 0.0008073100000000, -0.0012587600000000, -0.0030185200000000 ] - [ -0.0003523600000000, -0.0019548800000000, 0.0005449400000000 ] - [ 0.0001912400000000, 0.0018193300000000, 0.0013706700000000 ] - [ 0.0077733100000000, -0.0051046200000000, 0.0034570900000000 ] - [ 0.0006167300000000, 0.0019971000000000, -0.0006731200000000 ] - [ 0.0003760900000000, 0.0013922400000000, -0.0009380700000000 ] - [ 0.0019196200000000, -0.0006145000000000, 0.0039076600000000 ] - [ 0.0018965000000000, -0.0014091200000000, 0.0038978000000000 ] - [ 0.0111980100000000, -0.0031385000000000, -0.0149364500000000 ] - [ -0.0001118400000000, -0.0010921200000000, -0.0032124100000000 ] - [ -0.0012549800000000, 0.0009493600000000, -0.0015557800000000 ] - [ -0.0018311200000000, 0.0026756800000000, -0.0013693000000000 ] - [ -0.0006283900000000, 0.0011879000000000, 0.0003700000000000 ] - [ 0.0002366800000000, 0.0012520200000000, 0.0024260400000000 ]