# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ecd2301-66fc-4130-b00f-e00b73f23ecd/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 LiB13C2 / Imma (74) / materials id 655591](https://mdr.nims.go.jp/datasets/2cfd08e5-a27e-47c7-a3e5-6eed1809a906) ## 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: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.395186465000000, 2.827541405000000, 4.007272520000000 ] # a - [ 5.395186465000000, -2.827541405000000, 4.007272520000000 ] # b - [ 5.395186465000000, 2.827541405000000, -4.007272520000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.804744430000000, 0.054744430000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.195255570000000, 0.945255570000000, 0.250000000000000 ] mass: 6.941000 - symbol: B # 3 coordinates: [ 0.511873460000000, 0.845174130000000, 0.833300670000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.195367810000000, 0.876653870000000, 0.675264400000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.195367810000000, 0.520103410000000, 0.318713940000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.804632190000000, 0.123346130000000, 0.324735600000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.500910470000000, 0.271623470000000, 0.591154180000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.500910470000000, 0.909756290000000, 0.229287000000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.298610530000000, 0.123346130000000, 0.818713940000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.701389470000000, 0.520103410000000, 0.824735600000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.819530710000000, 0.090243710000000, 0.091154180000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.488126540000000, 0.154825870000000, 0.166699330000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.677546020000000, 0.251337950000000, 0.073791930000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.180469290000000, 0.909756290000000, 0.908845820000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.804632190000000, 0.479896590000000, 0.681286060000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.511873460000000, 0.678572790000000, 0.666699330000000 ] mass: 10.811000 - symbol: B # 17 coordinates: [ 0.701389470000000, 0.876653870000000, 0.181286060000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.136481560000000, 0.386481560000000, 0.750000000000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.819530710000000, 0.728376530000000, 0.729287000000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.488126540000000, 0.321427210000000, 0.333300670000000 ] mass: 10.811000 - symbol: B # 21 coordinates: [ 0.322453980000000, 0.396245910000000, 0.573791930000000 ] mass: 10.811000 - symbol: B # 22 coordinates: [ 0.499089530000000, 0.090243710000000, 0.770713000000000 ] mass: 10.811000 - symbol: B # 23 coordinates: [ 0.180469290000000, 0.271623470000000, 0.270713000000000 ] mass: 10.811000 - symbol: B # 24 coordinates: [ 0.677546020000000, 0.603754090000000, 0.426208070000000 ] mass: 10.811000 - symbol: B # 25 coordinates: [ 0.298610530000000, 0.479896590000000, 0.175264400000000 ] mass: 10.811000 - symbol: B # 26 coordinates: [ 0.322453980000000, 0.748662050000000, 0.926208070000000 ] mass: 10.811000 - symbol: B # 27 coordinates: [ 0.863518440000000, 0.613518440000000, 0.250000000000000 ] mass: 10.811000 - symbol: B # 28 coordinates: [ 0.499089530000000, 0.728376530000000, 0.408845820000000 ] mass: 10.811000 - symbol: C # 29 coordinates: [ 0.870529810000000, 0.751899600000000, 0.381369790000000 ] mass: 12.010700 - symbol: C # 30 coordinates: [ 0.870529810000000, 0.489160020000000, 0.118630210000000 ] mass: 12.010700 - symbol: C # 31 coordinates: [ 0.129470190000000, 0.510839980000000, 0.881369790000000 ] mass: 12.010700 - symbol: C # 32 coordinates: [ 0.129470190000000, 0.248100400000000, 0.618630210000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.176832070121357, 0.124773146199700 ] # a* - [ 0.092675202839352, 0.000000000000000, 0.124773146199700 ] # b* - [ 0.092675202839352, 0.176832070121357, 0.000000000000000 ] # c*unit_cell: lattice: - [ 10.790372930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.655082810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.014545040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.250000000000000, 0.554744430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.945255570000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.054744430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.445255570000000 ] mass: 6.941000 reduced_to: 2 - symbol: B # 5 coordinates: [ 0.083300670000000, 0.750000000000000, 0.761873460000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.178275230000000, 0.496989170000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.821724770000000, 0.496989170000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.321724770000000, 0.003010830000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.180933590000000, 0.410220590000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.319066410000000, 0.910220590000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.321724770000000, 0.496989170000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.821724770000000, 0.003010830000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.180933590000000, 0.910220590000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.416699330000000, 0.750000000000000, 0.738126540000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.323791930000000, 0.750000000000000, 0.927546020000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.319066410000000, 0.589779410000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.678275230000000, 0.003010830000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.916699330000000, 0.750000000000000, 0.761873460000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.178275230000000, 0.003010830000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.500000000000000, 0.250000000000000, 0.886481560000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.319066410000000, 0.410220590000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.583300670000000, 0.750000000000000, 0.738126540000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.323791930000000, 0.250000000000000, 0.072453980000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.180933590000000, 0.589779410000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 25 coordinates: [ 0.180933590000000, 0.089779410000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.176208070000000, 0.250000000000000, 0.427546020000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 27 coordinates: [ 0.678275230000000, 0.496989170000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.176208070000000, 0.750000000000000, 0.572453980000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.613518440000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.319066410000000, 0.089779410000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 30 - symbol: B # 31 coordinates: [ 0.583300670000000, 0.250000000000000, 0.261873460000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 32 coordinates: [ 0.678275230000000, 0.996989170000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 33 coordinates: [ 0.321724770000000, 0.996989170000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 34 coordinates: [ 0.821724770000000, 0.503010830000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 35 coordinates: [ 0.680933590000000, 0.910220590000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 36 coordinates: [ 0.819066410000000, 0.410220590000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 37 coordinates: [ 0.821724770000000, 0.996989170000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 38 coordinates: [ 0.321724770000000, 0.503010830000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 39 coordinates: [ 0.680933590000000, 0.410220590000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 40 coordinates: [ 0.916699330000000, 0.250000000000000, 0.238126540000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 41 coordinates: [ 0.823791930000000, 0.250000000000000, 0.427546020000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 42 coordinates: [ 0.819066410000000, 0.089779410000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 16 - symbol: B # 43 coordinates: [ 0.178275230000000, 0.503010830000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 44 coordinates: [ 0.416699330000000, 0.250000000000000, 0.261873460000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 45 coordinates: [ 0.678275230000000, 0.503010830000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 46 coordinates: [ 0.000000000000000, 0.750000000000000, 0.386481560000000 ] mass: 10.811000 reduced_to: 20 - symbol: B # 47 coordinates: [ 0.819066410000000, 0.910220590000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 48 coordinates: [ 0.083300670000000, 0.250000000000000, 0.238126540000000 ] mass: 10.811000 reduced_to: 22 - symbol: B # 49 coordinates: [ 0.823791930000000, 0.750000000000000, 0.572453980000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 50 coordinates: [ 0.680933590000000, 0.089779410000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 24 - symbol: B # 51 coordinates: [ 0.680933590000000, 0.589779410000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 52 coordinates: [ 0.676208070000000, 0.750000000000000, 0.927546020000000 ] mass: 10.811000 reduced_to: 26 - symbol: B # 53 coordinates: [ 0.178275230000000, 0.996989170000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 54 coordinates: [ 0.676208070000000, 0.250000000000000, 0.072453980000000 ] mass: 10.811000 reduced_to: 28 - symbol: B # 55 coordinates: [ 0.500000000000000, 0.750000000000000, 0.113518440000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 56 coordinates: [ 0.819066410000000, 0.589779410000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 30 - symbol: C # 57 coordinates: [ 0.131369790000000, 0.250000000000000, 0.620529810000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 58 coordinates: [ 0.368630210000000, 0.750000000000000, 0.120529810000000 ] mass: 12.010700 reduced_to: 58 - symbol: C # 59 coordinates: [ 0.131369790000000, 0.750000000000000, 0.379470190000000 ] mass: 12.010700 reduced_to: 59 - symbol: C # 60 coordinates: [ 0.368630210000000, 0.250000000000000, 0.879470190000000 ] mass: 12.010700 reduced_to: 60 - symbol: C # 61 coordinates: [ 0.631369790000000, 0.750000000000000, 0.120529810000000 ] mass: 12.010700 reduced_to: 57 - symbol: C # 62 coordinates: [ 0.868630210000000, 0.250000000000000, 0.620529810000000 ] mass: 12.010700 reduced_to: 58 - symbol: C # 63 coordinates: [ 0.631369790000000, 0.250000000000000, 0.879470190000000 ] mass: 12.010700 reduced_to: 59 - symbol: C # 64 coordinates: [ 0.868630210000000, 0.750000000000000, 0.379470190000000 ] mass: 12.010700 reduced_to: 60supercell: lattice: - [ 21.580745860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.655082810000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.014545040000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.554744430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.554744430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.250000000000000, 0.945255570000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.250000000000000, 0.945255570000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.750000000000000, 0.054744430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.750000000000000, 0.054744430000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.445255570000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.445255570000000 ] mass: 6.941000 reduced_to: 3 - symbol: B # 9 coordinates: [ 0.041650335000000, 0.750000000000000, 0.761873460000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.541650335000000, 0.750000000000000, 0.761873460000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 11 coordinates: [ 0.089137615000000, 0.496989170000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.589137615000000, 0.496989170000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 13 coordinates: [ 0.410862385000000, 0.496989170000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.910862385000000, 0.496989170000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 15 coordinates: [ 0.160862385000000, 0.003010830000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.660862385000000, 0.003010830000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 17 coordinates: [ 0.090466795000000, 0.410220590000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.590466795000000, 0.410220590000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 19 coordinates: [ 0.159533205000000, 0.910220590000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.659533205000000, 0.910220590000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 21 coordinates: [ 0.160862385000000, 0.496989170000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.660862385000000, 0.496989170000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 23 coordinates: [ 0.410862385000000, 0.003010830000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.910862385000000, 0.003010830000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 25 coordinates: [ 0.090466795000000, 0.910220590000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 26 coordinates: [ 0.590466795000000, 0.910220590000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 27 coordinates: [ 0.208349665000000, 0.750000000000000, 0.738126540000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 28 coordinates: [ 0.708349665000000, 0.750000000000000, 0.738126540000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 29 coordinates: [ 0.161895965000000, 0.750000000000000, 0.927546020000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 30 coordinates: [ 0.661895965000000, 0.750000000000000, 0.927546020000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 31 coordinates: [ 0.159533205000000, 0.589779410000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 32 coordinates: [ 0.659533205000000, 0.589779410000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 33 coordinates: [ 0.339137615000000, 0.003010830000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 34 coordinates: [ 0.839137615000000, 0.003010830000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 35 coordinates: [ 0.458349665000000, 0.750000000000000, 0.761873460000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 36 coordinates: [ 0.958349665000000, 0.750000000000000, 0.761873460000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 37 coordinates: [ 0.089137615000000, 0.003010830000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 38 coordinates: [ 0.589137615000000, 0.003010830000000, 0.698378640000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 39 coordinates: [ 0.250000000000000, 0.250000000000000, 0.886481560000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 40 coordinates: [ 0.750000000000000, 0.250000000000000, 0.886481560000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 41 coordinates: [ 0.159533205000000, 0.410220590000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 42 coordinates: [ 0.659533205000000, 0.410220590000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 43 coordinates: [ 0.291650335000000, 0.750000000000000, 0.738126540000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 44 coordinates: [ 0.791650335000000, 0.750000000000000, 0.738126540000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 45 coordinates: [ 0.161895965000000, 0.250000000000000, 0.072453980000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 46 coordinates: [ 0.661895965000000, 0.250000000000000, 0.072453980000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 47 coordinates: [ 0.090466795000000, 0.589779410000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 48 coordinates: [ 0.590466795000000, 0.589779410000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 49 coordinates: [ 0.090466795000000, 0.089779410000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 50 coordinates: [ 0.590466795000000, 0.089779410000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 51 coordinates: [ 0.088104035000000, 0.250000000000000, 0.427546020000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 52 coordinates: [ 0.588104035000000, 0.250000000000000, 0.427546020000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 53 coordinates: [ 0.339137615000000, 0.496989170000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 54 coordinates: [ 0.839137615000000, 0.496989170000000, 0.801621360000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 55 coordinates: [ 0.088104035000000, 0.750000000000000, 0.572453980000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 56 coordinates: [ 0.588104035000000, 0.750000000000000, 0.572453980000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.613518440000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.613518440000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 59 coordinates: [ 0.159533205000000, 0.089779410000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 59 - symbol: B # 60 coordinates: [ 0.659533205000000, 0.089779410000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 59 - symbol: B # 61 coordinates: [ 0.291650335000000, 0.250000000000000, 0.261873460000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 62 coordinates: [ 0.791650335000000, 0.250000000000000, 0.261873460000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 63 coordinates: [ 0.339137615000000, 0.996989170000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 64 coordinates: [ 0.839137615000000, 0.996989170000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 65 coordinates: [ 0.160862385000000, 0.996989170000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 66 coordinates: [ 0.660862385000000, 0.996989170000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 67 coordinates: [ 0.410862385000000, 0.503010830000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 68 coordinates: [ 0.910862385000000, 0.503010830000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 69 coordinates: [ 0.340466795000000, 0.910220590000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 70 coordinates: [ 0.840466795000000, 0.910220590000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 71 coordinates: [ 0.409533205000000, 0.410220590000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 72 coordinates: [ 0.909533205000000, 0.410220590000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 73 coordinates: [ 0.410862385000000, 0.996989170000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 74 coordinates: [ 0.910862385000000, 0.996989170000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 21 - symbol: B # 75 coordinates: [ 0.160862385000000, 0.503010830000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 76 coordinates: [ 0.660862385000000, 0.503010830000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 23 - symbol: B # 77 coordinates: [ 0.340466795000000, 0.410220590000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 78 coordinates: [ 0.840466795000000, 0.410220590000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 25 - symbol: B # 79 coordinates: [ 0.458349665000000, 0.250000000000000, 0.238126540000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 80 coordinates: [ 0.958349665000000, 0.250000000000000, 0.238126540000000 ] mass: 10.811000 reduced_to: 27 - symbol: B # 81 coordinates: [ 0.411895965000000, 0.250000000000000, 0.427546020000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 82 coordinates: [ 0.911895965000000, 0.250000000000000, 0.427546020000000 ] mass: 10.811000 reduced_to: 29 - symbol: B # 83 coordinates: [ 0.409533205000000, 0.089779410000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 84 coordinates: [ 0.909533205000000, 0.089779410000000, 0.090689880000000 ] mass: 10.811000 reduced_to: 31 - symbol: B # 85 coordinates: [ 0.089137615000000, 0.503010830000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 86 coordinates: [ 0.589137615000000, 0.503010830000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 33 - symbol: B # 87 coordinates: [ 0.208349665000000, 0.250000000000000, 0.261873460000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 88 coordinates: [ 0.708349665000000, 0.250000000000000, 0.261873460000000 ] mass: 10.811000 reduced_to: 35 - symbol: B # 89 coordinates: [ 0.339137615000000, 0.503010830000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 90 coordinates: [ 0.839137615000000, 0.503010830000000, 0.198378640000000 ] mass: 10.811000 reduced_to: 37 - symbol: B # 91 coordinates: [ 0.000000000000000, 0.750000000000000, 0.386481560000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 92 coordinates: [ 0.500000000000000, 0.750000000000000, 0.386481560000000 ] mass: 10.811000 reduced_to: 39 - symbol: B # 93 coordinates: [ 0.409533205000000, 0.910220590000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 94 coordinates: [ 0.909533205000000, 0.910220590000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 41 - symbol: B # 95 coordinates: [ 0.041650335000000, 0.250000000000000, 0.238126540000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 96 coordinates: [ 0.541650335000000, 0.250000000000000, 0.238126540000000 ] mass: 10.811000 reduced_to: 43 - symbol: B # 97 coordinates: [ 0.411895965000000, 0.750000000000000, 0.572453980000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 98 coordinates: [ 0.911895965000000, 0.750000000000000, 0.572453980000000 ] mass: 10.811000 reduced_to: 45 - symbol: B # 99 coordinates: [ 0.340466795000000, 0.089779410000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 100 coordinates: [ 0.840466795000000, 0.089779410000000, 0.409310120000000 ] mass: 10.811000 reduced_to: 47 - symbol: B # 101 coordinates: [ 0.340466795000000, 0.589779410000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 102 coordinates: [ 0.840466795000000, 0.589779410000000, 0.590689880000000 ] mass: 10.811000 reduced_to: 49 - symbol: B # 103 coordinates: [ 0.338104035000000, 0.750000000000000, 0.927546020000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 104 coordinates: [ 0.838104035000000, 0.750000000000000, 0.927546020000000 ] mass: 10.811000 reduced_to: 51 - symbol: B # 105 coordinates: [ 0.089137615000000, 0.996989170000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 106 coordinates: [ 0.589137615000000, 0.996989170000000, 0.301621360000000 ] mass: 10.811000 reduced_to: 53 - symbol: B # 107 coordinates: [ 0.338104035000000, 0.250000000000000, 0.072453980000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 108 coordinates: [ 0.838104035000000, 0.250000000000000, 0.072453980000000 ] mass: 10.811000 reduced_to: 55 - symbol: B # 109 coordinates: [ 0.250000000000000, 0.750000000000000, 0.113518440000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 110 coordinates: [ 0.750000000000000, 0.750000000000000, 0.113518440000000 ] mass: 10.811000 reduced_to: 57 - symbol: B # 111 coordinates: [ 0.409533205000000, 0.589779410000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 59 - symbol: B # 112 coordinates: [ 0.909533205000000, 0.589779410000000, 0.909310120000000 ] mass: 10.811000 reduced_to: 59 - symbol: C # 113 coordinates: [ 0.065684895000000, 0.250000000000000, 0.620529810000000 ] mass: 12.010700 reduced_to: 113 - symbol: C # 114 coordinates: [ 0.565684895000000, 0.250000000000000, 0.620529810000000 ] mass: 12.010700 reduced_to: 113 - symbol: C # 115 coordinates: [ 0.184315105000000, 0.750000000000000, 0.120529810000000 ] mass: 12.010700 reduced_to: 115 - symbol: C # 116 coordinates: [ 0.684315105000000, 0.750000000000000, 0.120529810000000 ] mass: 12.010700 reduced_to: 115 - symbol: C # 117 coordinates: [ 0.065684895000000, 0.750000000000000, 0.379470190000000 ] mass: 12.010700 reduced_to: 117 - symbol: C # 118 coordinates: [ 0.565684895000000, 0.750000000000000, 0.379470190000000 ] mass: 12.010700 reduced_to: 117 - symbol: C # 119 coordinates: [ 0.184315105000000, 0.250000000000000, 0.879470190000000 ] mass: 12.010700 reduced_to: 119 - symbol: C # 120 coordinates: [ 0.684315105000000, 0.250000000000000, 0.879470190000000 ] mass: 12.010700 reduced_to: 119 - symbol: C # 121 coordinates: [ 0.315684895000000, 0.750000000000000, 0.120529810000000 ] mass: 12.010700 reduced_to: 113 - symbol: C # 122 coordinates: [ 0.815684895000000, 0.750000000000000, 0.120529810000000 ] mass: 12.010700 reduced_to: 113 - symbol: C # 123 coordinates: [ 0.434315105000000, 0.250000000000000, 0.620529810000000 ] mass: 12.010700 reduced_to: 115 - symbol: C # 124 coordinates: [ 0.934315105000000, 0.250000000000000, 0.620529810000000 ] mass: 12.010700 reduced_to: 115 - symbol: C # 125 coordinates: [ 0.315684895000000, 0.250000000000000, 0.879470190000000 ] mass: 12.010700 reduced_to: 117 - symbol: C # 126 coordinates: [ 0.815684895000000, 0.250000000000000, 0.879470190000000 ] mass: 12.010700 reduced_to: 117 - symbol: C # 127 coordinates: [ 0.434315105000000, 0.750000000000000, 0.379470190000000 ] mass: 12.010700 reduced_to: 119 - symbol: C # 128 coordinates: [ 0.934315105000000, 0.750000000000000, 0.379470190000000 ] mass: 12.010700 reduced_to: 119displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0181437900000000, 0.0000000000000000, -0.0006576800000000 ] - [ 0.0007857700000000, 0.0000000000000000, -0.0009344800000000 ] - [ 0.0007500500000000, 0.0000000000000000, 0.0008224800000000 ] - [ 0.0007507900000000, 0.0000000000000000, 0.0010478200000000 ] - [ 0.0007628100000000, 0.0000000000000000, -0.0008837000000000 ] - [ 0.0007633400000000, 0.0000000000000000, -0.0009868500000000 ] - [ -0.0042708100000000, 0.0000000000000000, 0.0009389100000000 ] - [ 0.0007794900000000, 0.0000000000000000, 0.0009355300000000 ] - [ 0.0003518200000000, 0.0000000000000000, -0.0000803000000000 ] - [ 0.0002290200000000, 0.0000000000000000, -0.0001131500000000 ] - [ 0.0007021900000000, 0.0001747100000000, 0.0002819300000000 ] - [ 0.0000127700000000, 0.0005220800000000, 0.0005796600000000 ] - [ 0.0007545500000000, 0.0002715100000000, 0.0006944500000000 ] - [ 0.0000535700000000, -0.0000808400000000, 0.0003958600000000 ] - [ 0.0005977100000000, -0.0000561000000000, -0.0012171800000000 ] - [ 0.0000236300000000, 0.0000280000000000, -0.0004209200000000 ] - [ -0.0001824800000000, 0.0001865900000000, -0.0001360900000000 ] - [ -0.0002144900000000, 0.0000347100000000, 0.0001685900000000 ] - [ -0.0000147200000000, 0.0005054500000000, -0.0013102500000000 ] - [ -0.0002497400000000, 0.0000195300000000, 0.0000661800000000 ] - [ 0.0005977100000000, 0.0000561000000000, -0.0012171800000000 ] - [ 0.0000236300000000, -0.0000280000000000, -0.0004209200000000 ] - [ 0.0007545500000000, -0.0002715100000000, 0.0006944500000000 ] - [ 0.0000535700000000, 0.0000808400000000, 0.0003958600000000 ] - [ 0.0001977800000000, 0.0003344800000000, 0.0000995800000000 ] - [ -0.0002340700000000, 0.0000538700000000, -0.0001586000000000 ] - [ -0.0023171800000000, 0.0000000000000000, -0.0005216100000000 ] - [ 0.0000401100000000, 0.0000000000000000, 0.0000282600000000 ] - [ -0.0002612200000000, 0.0000000000000000, -0.0006422200000000 ] - [ -0.0000360100000000, 0.0000000000000000, 0.0002065200000000 ] - [ -0.0000147200000000, -0.0005054500000000, -0.0013102500000000 ] - [ -0.0002497400000000, -0.0000195300000000, 0.0000661800000000 ] - [ 0.0005509000000000, -0.0003855600000000, 0.0002415000000000 ] - [ -0.0000174300000000, -0.0004683600000000, -0.0005544100000000 ] - [ 0.0001622500000000, 0.0000000000000000, 0.0001000400000000 ] - [ 0.0000362800000000, 0.0000000000000000, 0.0001308500000000 ] - [ 0.0007021900000000, -0.0001747100000000, 0.0002819300000000 ] - [ 0.0000127700000000, -0.0005220800000000, 0.0005796600000000 ] - [ -0.0096209400000000, 0.0000000000000000, -0.0005164900000000 ] - [ 0.0019751500000000, 0.0000000000000000, -0.0004838400000000 ] - [ 0.0056044200000000, -0.0006997400000000, 0.0045967200000000 ] - [ -0.0002504700000000, 0.0000238500000000, -0.0000637400000000 ] - [ -0.0021362900000000, 0.0000000000000000, 0.0005042000000000 ] - [ 0.0002327600000000, 0.0000000000000000, -0.0000456100000000 ] - [ 0.0007608000000000, 0.0000000000000000, -0.0001041800000000 ] - [ -0.0000278700000000, 0.0000000000000000, -0.0001967700000000 ] - [ 0.0001977800000000, -0.0003344800000000, 0.0000995800000000 ] - [ -0.0002340700000000, -0.0000538700000000, -0.0001586000000000 ] - [ -0.0001824800000000, -0.0001865900000000, -0.0001360900000000 ] - [ -0.0002144900000000, -0.0000347100000000, 0.0001685900000000 ] - [ 0.0017674100000000, 0.0000000000000000, -0.0000632500000000 ] - [ -0.0000239300000000, 0.0000000000000000, -0.0004344700000000 ] - [ 0.0005509000000000, 0.0003855600000000, 0.0002415000000000 ] - [ -0.0000174300000000, 0.0004683600000000, -0.0005544100000000 ] - [ 0.0006866700000000, 0.0000000000000000, 0.0012960200000000 ] - [ -0.0000206600000000, 0.0000000000000000, 0.0004103300000000 ] - [ 0.0021534000000000, 0.0000000000000000, 0.0005976700000000 ] - [ 0.0021574600000000, 0.0000000000000000, 0.0003687700000000 ] - [ 0.0056044200000000, 0.0006997400000000, 0.0045967200000000 ] - [ -0.0002504700000000, -0.0000238500000000, -0.0000637400000000 ] - [ -0.0014279600000000, 0.0000000000000000, -0.0024076500000000 ] - [ 0.0002389600000000, 0.0000000000000000, 0.0000508200000000 ] - [ -0.0001413100000000, -0.0007074300000000, -0.0002672600000000 ] - [ -0.0000150000000000, 0.0004612700000000, 0.0005596000000000 ] - [ -0.0001038000000000, 0.0011516500000000, 0.0012422400000000 ] - [ 0.0000260200000000, -0.0000206000000000, 0.0004154800000000 ] - [ 0.0002258400000000, -0.0002918800000000, -0.0001274900000000 ] - [ 0.0000424600000000, 0.0000738600000000, -0.0004000400000000 ] - [ 0.0000509400000000, -0.0004550900000000, 0.0015447500000000 ] - [ -0.0002126200000000, 0.0000434300000000, 0.0001744000000000 ] - [ -0.0002149300000000, -0.0001251200000000, 0.0003790500000000 ] - [ -0.0002519500000000, 0.0000278700000000, 0.0000722200000000 ] - [ 0.0002258400000000, 0.0002918800000000, -0.0001274900000000 ] - [ 0.0000424600000000, -0.0000738600000000, -0.0004000400000000 ] - [ -0.0001038000000000, -0.0011516500000000, 0.0012422400000000 ] - [ 0.0000260200000000, 0.0000206000000000, 0.0004154800000000 ] - [ 0.0058008700000000, 0.0008345800000000, -0.0049594600000000 ] - [ -0.0002134000000000, 0.0000391200000000, -0.0001768900000000 ] - [ 0.0003263600000000, 0.0000000000000000, 0.0002099000000000 ] - [ 0.0000101200000000, 0.0000000000000000, -0.0000427300000000 ] - [ 0.0018197700000000, 0.0000000000000000, -0.0000966700000000 ] - [ 0.0000038400000000, 0.0000000000000000, 0.0002827300000000 ] - [ -0.0002149300000000, 0.0001251200000000, 0.0003790500000000 ] - [ -0.0002519500000000, -0.0000278700000000, 0.0000722200000000 ] - [ 0.0001880400000000, -0.0001595500000000, -0.0008440500000000 ] - [ 0.0000014300000000, -0.0005147200000000, -0.0005755800000000 ] - [ -0.0015960800000000, 0.0000000000000000, 0.0024297000000000 ] - [ 0.0000464700000000, 0.0000000000000000, -0.0000337000000000 ] - [ -0.0001413100000000, 0.0007074300000000, -0.0002672600000000 ] - [ -0.0000150000000000, -0.0004612700000000, 0.0005596000000000 ] - [ 0.0021825400000000, 0.0000000000000000, -0.0004932900000000 ] - [ 0.0021829200000000, 0.0000000000000000, -0.0004751300000000 ] - [ 0.0001633400000000, -0.0002715100000000, -0.0003420900000000 ] - [ -0.0002712800000000, 0.0000089100000000, -0.0000823300000000 ] - [ 0.0005105500000000, 0.0000000000000000, -0.0002351300000000 ] - [ 0.0002021600000000, 0.0000000000000000, 0.0000241300000000 ] - [ 0.0007119900000000, 0.0000000000000000, -0.0011441400000000 ] - [ 0.0000072700000000, 0.0000000000000000, -0.0002596900000000 ] - [ 0.0058008700000000, -0.0008345800000000, -0.0049594600000000 ] - [ -0.0002134000000000, -0.0000391200000000, -0.0001768900000000 ] - [ 0.0000509400000000, 0.0004550900000000, 0.0015447500000000 ] - [ -0.0002126200000000, -0.0000434300000000, 0.0001744000000000 ] - [ -0.0002912200000000, 0.0000000000000000, 0.0004894000000000 ] - [ -0.0000637800000000, 0.0000000000000000, -0.0003573600000000 ] - [ 0.0001880400000000, 0.0001595500000000, -0.0008440500000000 ] - [ 0.0000014300000000, 0.0005147200000000, -0.0005755800000000 ] - [ 0.0007407700000000, 0.0000000000000000, 0.0002524600000000 ] - [ -0.0000558500000000, 0.0000000000000000, 0.0003473300000000 ] - [ -0.0063571600000000, 0.0000000000000000, 0.0004839900000000 ] - [ 0.0019726100000000, 0.0000000000000000, 0.0004836600000000 ] - [ 0.0001633400000000, 0.0002715100000000, -0.0003420900000000 ] - [ -0.0002712800000000, -0.0000089100000000, -0.0000823300000000 ] - [ -0.0016854100000000, 0.0000000000000000, 0.0005506300000000 ] - [ -0.0012953000000000, 0.0000000000000000, 0.0003214100000000 ] - [ 0.0026898500000000, 0.0000000000000000, 0.0001748400000000 ] - [ -0.0009025100000000, 0.0000000000000000, 0.0000296400000000 ] - [ -0.0013258000000000, 0.0000000000000000, -0.0004058600000000 ] - [ -0.0012495700000000, 0.0000000000000000, -0.0002970000000000 ] - [ 0.0025330000000000, 0.0000000000000000, 0.0009767600000000 ] - [ -0.0009022700000000, 0.0000000000000000, -0.0000406900000000 ] - [ 0.0024632800000000, 0.0000000000000000, 0.0001438100000000 ] - [ -0.0011298300000000, 0.0000000000000000, 0.0002871700000000 ] - [ -0.0014615500000000, 0.0000000000000000, -0.0002361100000000 ] - [ -0.0010664400000000, 0.0000000000000000, -0.0000036600000000 ] - [ 0.0023109500000000, 0.0000000000000000, -0.0012755500000000 ] - [ -0.0011301600000000, 0.0000000000000000, -0.0002765400000000 ] - [ -0.0010947000000000, 0.0000000000000000, 0.0000881900000000 ] - [ -0.0010219800000000, 0.0000000000000000, -0.0000201000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0105039800000000, -0.0008631700000000 ] - [ 0.0000000000000000, -0.0000041200000000, -0.0009342100000000 ] - [ -0.0000001900000000, 0.0000584400000000, 0.0009346500000000 ] - [ 0.0000001900000000, 0.0000584400000000, 0.0009346500000000 ] - [ -0.0000000300000000, -0.0000364300000000, -0.0009340400000000 ] - [ 0.0000000300000000, -0.0000364300000000, -0.0009340400000000 ] - [ 0.0000000000000000, 0.0086046400000000, 0.0009046300000000 ] - [ 0.0000000000000000, 0.0000027300000000, 0.0009335100000000 ] - [ 0.0000979300000000, -0.0004429200000000, 0.0000055200000000 ] - [ 0.0000966400000000, -0.0001165700000000, 0.0000089200000000 ] - [ -0.0007653200000000, -0.0004416900000000, 0.0007340100000000 ] - [ -0.0000138000000000, 0.0002211300000000, 0.0005054900000000 ] - [ 0.0007653200000000, -0.0004416900000000, 0.0007340100000000 ] - [ 0.0000138000000000, 0.0002211300000000, 0.0005054900000000 ] - [ 0.0005208000000000, -0.0003717800000000, -0.0011549800000000 ] - [ 0.0000159300000000, -0.0002139700000000, -0.0004931200000000 ] - [ -0.0001015900000000, -0.0000202100000000, 0.0000622300000000 ] - [ 0.0000484000000000, 0.0000385600000000, 0.0001250900000000 ] - [ 0.0000409000000000, 0.0018162000000000, -0.0011669500000000 ] - [ -0.0000088100000000, 0.0000305600000000, 0.0001204100000000 ] - [ -0.0004766800000000, 0.0000427900000000, 0.0001823600000000 ] - [ 0.0000255200000000, 0.0002251400000000, -0.0004813200000000 ] - [ -0.0007254500000000, -0.0008769300000000, 0.0002401200000000 ] - [ 0.0000277200000000, -0.0002180800000000, 0.0004692900000000 ] - [ 0.0004125600000000, 0.0000487300000000, -0.0001561000000000 ] - [ -0.0000148200000000, 0.0000234300000000, -0.0001154300000000 ] - [ -0.0001010800000000, 0.0004574100000000, -0.0000167500000000 ] - [ -0.0000964500000000, 0.0000080100000000, -0.0000086000000000 ] - [ 0.0000147300000000, -0.0002896500000000, -0.0000710300000000 ] - [ 0.0000140400000000, -0.0000160300000000, -0.0000745900000000 ] - [ -0.0001252500000000, 0.0017831300000000, 0.0013932100000000 ] - [ -0.0000280600000000, -0.0000325500000000, 0.0001200300000000 ] - [ -0.0005208000000000, -0.0003717800000000, -0.0011549800000000 ] - [ -0.0000159300000000, -0.0002139700000000, -0.0004931200000000 ] - [ -0.0000979300000000, -0.0004429200000000, 0.0000055200000000 ] - [ -0.0000966400000000, -0.0001165700000000, 0.0000089200000000 ] - [ 0.0007254500000000, -0.0008769300000000, 0.0002401200000000 ] - [ -0.0000277200000000, -0.0002180800000000, 0.0004692900000000 ] - [ 0.0000000000000000, -0.0020606900000000, -0.0005122800000000 ] - [ 0.0000000000000000, 0.0000006400000000, -0.0004838300000000 ] - [ -0.0021662100000000, -0.0009205500000000, -0.0035326500000000 ] - [ -0.0000266200000000, 0.0000327000000000, -0.0001202400000000 ] - [ 0.0001010800000000, 0.0004574100000000, -0.0000167500000000 ] - [ 0.0000964500000000, 0.0000080100000000, -0.0000086000000000 ] - [ 0.0000124900000000, 0.0008087900000000, 0.0000722600000000 ] - [ 0.0000140900000000, 0.0000160100000000, 0.0000747700000000 ] - [ -0.0003726100000000, -0.0000133000000000, -0.0000847600000000 ] - [ 0.0000513900000000, -0.0000397300000000, -0.0001248600000000 ] - [ 0.0001344600000000, -0.0000795000000000, 0.0001781400000000 ] - [ -0.0000115500000000, -0.0000242600000000, 0.0001156300000000 ] - [ -0.0000122500000000, -0.0004528300000000, -0.0000732200000000 ] - [ -0.0000138200000000, -0.0000191600000000, -0.0000750300000000 ] - [ 0.0004766800000000, 0.0000427900000000, 0.0001823600000000 ] - [ -0.0000255200000000, 0.0002251400000000, -0.0004813200000000 ] - [ -0.0000092300000000, -0.0001350400000000, 0.0000747700000000 ] - [ -0.0000141900000000, 0.0000163200000000, 0.0000744600000000 ] - [ -0.0000006500000000, 0.0000311200000000, 0.0004835300000000 ] - [ 0.0000006500000000, 0.0000311200000000, 0.0004835300000000 ] - [ 0.0021145600000000, -0.0009798600000000, 0.0032860400000000 ] - [ -0.0000099300000000, -0.0000302900000000, -0.0001201200000000 ] - [ 0.0000878400000000, 0.0000773200000000, 0.0000221100000000 ] - [ 0.0000962700000000, -0.0000053500000000, 0.0000086900000000 ] - [ -0.0003459100000000, 0.0006123300000000, 0.0012325100000000 ] - [ -0.0000153900000000, 0.0002135700000000, 0.0004927600000000 ] - [ 0.0003459100000000, 0.0006123300000000, 0.0012325100000000 ] - [ 0.0000153900000000, 0.0002135700000000, 0.0004927600000000 ] - [ 0.0000126800000000, 0.0004100900000000, -0.0003708300000000 ] - [ 0.0000181200000000, -0.0002213600000000, -0.0005050300000000 ] - [ -0.0000409000000000, 0.0018162000000000, -0.0011669500000000 ] - [ 0.0000088100000000, 0.0000305600000000, 0.0001204100000000 ] - [ 0.0001015900000000, -0.0000202100000000, 0.0000622300000000 ] - [ -0.0000484000000000, 0.0000385600000000, 0.0001250900000000 ] - [ 0.0000256500000000, 0.0008504100000000, -0.0006055100000000 ] - [ 0.0000232300000000, 0.0002181000000000, -0.0004696100000000 ] - [ -0.0003075600000000, 0.0001682100000000, -0.0002574600000000 ] - [ 0.0000261800000000, -0.0002259100000000, 0.0004818900000000 ] - [ 0.0021662100000000, -0.0009205500000000, -0.0035326500000000 ] - [ 0.0000266200000000, 0.0000327000000000, -0.0001202400000000 ] - [ -0.0000952700000000, 0.0001938500000000, -0.0000106300000000 ] - [ -0.0000962300000000, 0.0001024600000000, -0.0000084100000000 ] - [ 0.0000122500000000, -0.0004528300000000, -0.0000732200000000 ] - [ 0.0000138200000000, -0.0000191600000000, -0.0000750300000000 ] - [ -0.0001344600000000, -0.0000795000000000, 0.0001781400000000 ] - [ 0.0000115500000000, -0.0000242600000000, 0.0001156300000000 ] - [ -0.0000126800000000, 0.0004100900000000, -0.0003708300000000 ] - [ -0.0000181200000000, -0.0002213600000000, -0.0005050300000000 ] - [ -0.0000878400000000, 0.0000773200000000, 0.0000221100000000 ] - [ -0.0000962700000000, -0.0000053500000000, 0.0000086900000000 ] - [ 0.0003075600000000, 0.0001682100000000, -0.0002574600000000 ] - [ -0.0000261800000000, -0.0002259100000000, 0.0004818900000000 ] - [ 0.0000007100000000, 0.0000002300000000, -0.0004840000000000 ] - [ -0.0000007100000000, 0.0000002300000000, -0.0004840000000000 ] - [ -0.0004125600000000, 0.0000487300000000, -0.0001561000000000 ] - [ 0.0000148200000000, 0.0000234300000000, -0.0001154300000000 ] - [ 0.0000952700000000, 0.0001938500000000, -0.0000106300000000 ] - [ 0.0000962300000000, 0.0001024600000000, -0.0000084100000000 ] - [ 0.0000092300000000, -0.0001350400000000, 0.0000747700000000 ] - [ 0.0000141900000000, 0.0000163200000000, 0.0000744600000000 ] - [ -0.0021145600000000, -0.0009798600000000, 0.0032860400000000 ] - [ 0.0000099300000000, -0.0000302900000000, -0.0001201200000000 ] - [ 0.0001252500000000, 0.0017831300000000, 0.0013932100000000 ] - [ 0.0000280600000000, -0.0000325500000000, 0.0001200300000000 ] - [ -0.0000147300000000, -0.0002896500000000, -0.0000710300000000 ] - [ -0.0000140400000000, -0.0000160300000000, -0.0000745900000000 ] - [ -0.0000256500000000, 0.0008504100000000, -0.0006055100000000 ] - [ -0.0000232300000000, 0.0002181000000000, -0.0004696100000000 ] - [ -0.0000124900000000, 0.0008087900000000, 0.0000722600000000 ] - [ -0.0000140900000000, 0.0000160100000000, 0.0000747700000000 ] - [ 0.0000000000000000, 0.0000523600000000, 0.0004842000000000 ] - [ 0.0000000000000000, 0.0000000100000000, 0.0004839100000000 ] - [ 0.0003726100000000, -0.0000133000000000, -0.0000847600000000 ] - [ -0.0000513900000000, -0.0000397300000000, -0.0001248600000000 ] - [ -0.0001121300000000, 0.0000153700000000, 0.0001601800000000 ] - [ -0.0001127900000000, -0.0000205900000000, 0.0001583900000000 ] - [ 0.0001136800000000, -0.0001403500000000, 0.0001565900000000 ] - [ 0.0001133600000000, 0.0000032900000000, 0.0001582100000000 ] - [ -0.0001146200000000, 0.0000552200000000, -0.0001567600000000 ] - [ -0.0001125800000000, 0.0000151400000000, -0.0001585700000000 ] - [ 0.0001085100000000, -0.0002516000000000, -0.0001496000000000 ] - [ 0.0001134100000000, -0.0000033400000000, -0.0001584000000000 ] - [ -0.0001136800000000, -0.0001403500000000, 0.0001565900000000 ] - [ -0.0001133600000000, 0.0000032900000000, 0.0001582100000000 ] - [ 0.0001121300000000, 0.0000153700000000, 0.0001601800000000 ] - [ 0.0001127900000000, -0.0000205900000000, 0.0001583900000000 ] - [ -0.0001085100000000, -0.0002516000000000, -0.0001496000000000 ] - [ -0.0001134100000000, -0.0000033400000000, -0.0001584000000000 ] - [ 0.0001146200000000, 0.0000552200000000, -0.0001567600000000 ] - [ 0.0001125800000000, 0.0000151400000000, -0.0001585700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0176930200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009571700000000 ] - [ -0.0001120900000000, 0.0000000000000000, 0.0010825100000000 ] - [ 0.0001120900000000, 0.0000000000000000, 0.0010825100000000 ] - [ -0.0000521200000000, 0.0000000000000000, -0.0007515500000000 ] - [ 0.0000521200000000, 0.0000000000000000, -0.0007515500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000129900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009148800000000 ] - [ 0.0002350900000000, 0.0000000000000000, -0.0000687900000000 ] - [ 0.0001513200000000, 0.0000000000000000, 0.0000654300000000 ] - [ -0.0001888600000000, 0.0002247400000000, 0.0004001700000000 ] - [ -0.0000403800000000, 0.0002132800000000, 0.0004928300000000 ] - [ 0.0001888600000000, 0.0002247400000000, 0.0004001700000000 ] - [ 0.0000403800000000, 0.0002132800000000, 0.0004928300000000 ] - [ -0.0016423300000000, -0.0020640900000000, -0.0006611700000000 ] - [ 0.0000074100000000, -0.0002058900000000, -0.0004794900000000 ] - [ -0.0002721600000000, 0.0001297300000000, -0.0001801700000000 ] - [ 0.0000490100000000, -0.0000023300000000, 0.0001634100000000 ] - [ -0.0006324100000000, 0.0001227500000000, -0.0007130700000000 ] - [ -0.0000318500000000, 0.0000351000000000, 0.0001062100000000 ] - [ -0.0016423300000000, 0.0020640900000000, -0.0006611700000000 ] - [ 0.0000074100000000, 0.0002058900000000, -0.0004794900000000 ] - [ 0.0001888600000000, -0.0002247400000000, 0.0004001700000000 ] - [ 0.0000403800000000, -0.0002132800000000, 0.0004928300000000 ] - [ 0.0000008900000000, 0.0000079800000000, 0.0000472300000000 ] - [ -0.0000019200000000, 0.0000489300000000, -0.0000929500000000 ] - [ -0.0002375100000000, 0.0000000000000000, 0.0001962800000000 ] - [ -0.0001156200000000, 0.0000000000000000, -0.0000028000000000 ] - [ 0.0006285600000000, 0.0000000000000000, 0.0008513400000000 ] - [ 0.0000153500000000, 0.0000000000000000, -0.0000408600000000 ] - [ -0.0006324100000000, -0.0001227500000000, -0.0007130700000000 ] - [ -0.0000318500000000, -0.0000351000000000, 0.0001062100000000 ] - [ 0.0016423300000000, -0.0020640900000000, -0.0006611700000000 ] - [ -0.0000074100000000, -0.0002058900000000, -0.0004794900000000 ] - [ -0.0002350900000000, 0.0000000000000000, -0.0000687900000000 ] - [ -0.0001513200000000, 0.0000000000000000, 0.0000654300000000 ] - [ -0.0001888600000000, -0.0002247400000000, 0.0004001700000000 ] - [ -0.0000403800000000, -0.0002132800000000, 0.0004928300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0113640200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004778900000000 ] - [ 0.0031104300000000, -0.0018565400000000, 0.0014392900000000 ] - [ -0.0000032500000000, 0.0000199200000000, -0.0001355700000000 ] - [ 0.0002375100000000, 0.0000000000000000, 0.0001962800000000 ] - [ 0.0001156200000000, 0.0000000000000000, -0.0000028000000000 ] - [ -0.0006204500000000, 0.0000000000000000, 0.0033198300000000 ] - [ 0.0000207600000000, 0.0000000000000000, 0.0001039900000000 ] - [ 0.0000008900000000, -0.0000079800000000, 0.0000472300000000 ] - [ -0.0000019200000000, -0.0000489300000000, -0.0000929500000000 ] - [ -0.0002721600000000, -0.0001297300000000, -0.0001801700000000 ] - [ 0.0000490100000000, 0.0000023300000000, 0.0001634100000000 ] - [ 0.0003296500000000, 0.0000000000000000, -0.0010120700000000 ] - [ 0.0000285700000000, 0.0000000000000000, -0.0001645700000000 ] - [ 0.0016423300000000, 0.0020640900000000, -0.0006611700000000 ] - [ -0.0000074100000000, 0.0002058900000000, -0.0004794900000000 ] - [ -0.0001702900000000, 0.0000000000000000, 0.0001178500000000 ] - [ -0.0000539500000000, 0.0000000000000000, -0.0000173700000000 ] - [ -0.0001241600000000, 0.0000000000000000, 0.0004259800000000 ] - [ 0.0001241600000000, 0.0000000000000000, 0.0004259800000000 ] - [ 0.0031104300000000, 0.0018565400000000, 0.0014392900000000 ] - [ -0.0000032500000000, -0.0000199200000000, -0.0001355700000000 ] - [ -0.0036843000000000, 0.0000000000000000, 0.0026331800000000 ] - [ 0.0000773600000000, 0.0000000000000000, 0.0000152700000000 ] - [ -0.0008109200000000, 0.0009621100000000, 0.0009536700000000 ] - [ -0.0000309200000000, 0.0002346100000000, 0.0004891700000000 ] - [ 0.0008109200000000, 0.0009621100000000, 0.0009536700000000 ] - [ 0.0000309200000000, 0.0002346100000000, 0.0004891700000000 ] - [ 0.0002171100000000, -0.0004904400000000, -0.0003540400000000 ] - [ 0.0000085100000000, -0.0002305100000000, -0.0004795700000000 ] - [ 0.0006324100000000, 0.0001227500000000, -0.0007130700000000 ] - [ 0.0000318500000000, 0.0000351000000000, 0.0001062100000000 ] - [ 0.0002721600000000, 0.0001297300000000, -0.0001801700000000 ] - [ -0.0000490100000000, -0.0000023300000000, 0.0001634100000000 ] - [ 0.0002171100000000, 0.0004904400000000, -0.0003540400000000 ] - [ 0.0000085100000000, 0.0002305100000000, -0.0004795700000000 ] - [ 0.0008109200000000, -0.0009621100000000, 0.0009536700000000 ] - [ 0.0000309200000000, -0.0002346100000000, 0.0004891700000000 ] - [ -0.0031104300000000, -0.0018565400000000, 0.0014392900000000 ] - [ 0.0000032500000000, 0.0000199200000000, -0.0001355700000000 ] - [ 0.0003379200000000, 0.0000000000000000, -0.0004705800000000 ] - [ -0.0000616200000000, 0.0000000000000000, -0.0000835900000000 ] - [ -0.0003296500000000, 0.0000000000000000, -0.0010120700000000 ] - [ -0.0000285700000000, 0.0000000000000000, -0.0001645700000000 ] - [ 0.0002721600000000, -0.0001297300000000, -0.0001801700000000 ] - [ -0.0000490100000000, 0.0000023300000000, 0.0001634100000000 ] - [ -0.0002171100000000, -0.0004904400000000, -0.0003540400000000 ] - [ -0.0000085100000000, -0.0002305100000000, -0.0004795700000000 ] - [ 0.0036843000000000, 0.0000000000000000, 0.0026331800000000 ] - [ -0.0000773600000000, 0.0000000000000000, 0.0000152700000000 ] - [ -0.0008109200000000, -0.0009621100000000, 0.0009536700000000 ] - [ -0.0000309200000000, -0.0002346100000000, 0.0004891700000000 ] - [ 0.0001662000000000, 0.0000000000000000, -0.0005702900000000 ] - [ -0.0001662000000000, 0.0000000000000000, -0.0005702900000000 ] - [ -0.0000008900000000, 0.0000079800000000, 0.0000472300000000 ] - [ 0.0000019200000000, 0.0000489300000000, -0.0000929500000000 ] - [ -0.0003379200000000, 0.0000000000000000, -0.0004705800000000 ] - [ 0.0000616200000000, 0.0000000000000000, -0.0000835900000000 ] - [ 0.0001702900000000, 0.0000000000000000, 0.0001178500000000 ] - [ 0.0000539500000000, 0.0000000000000000, -0.0000173700000000 ] - [ -0.0031104300000000, 0.0018565400000000, 0.0014392900000000 ] - [ 0.0000032500000000, -0.0000199200000000, -0.0001355700000000 ] - [ 0.0006324100000000, -0.0001227500000000, -0.0007130700000000 ] - [ 0.0000318500000000, -0.0000351000000000, 0.0001062100000000 ] - [ -0.0006285600000000, 0.0000000000000000, 0.0008513400000000 ] - [ -0.0000153500000000, 0.0000000000000000, -0.0000408600000000 ] - [ -0.0002171100000000, 0.0004904400000000, -0.0003540400000000 ] - [ -0.0000085100000000, 0.0002305100000000, -0.0004795700000000 ] - [ 0.0006204500000000, 0.0000000000000000, 0.0033198300000000 ] - [ -0.0000207600000000, 0.0000000000000000, 0.0001039900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011562100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004917100000000 ] - [ -0.0000008900000000, -0.0000079800000000, 0.0000472300000000 ] - [ 0.0000019200000000, -0.0000489300000000, -0.0000929500000000 ] - [ -0.0000203200000000, 0.0000000000000000, 0.0007995800000000 ] - [ -0.0001883000000000, 0.0000000000000000, 0.0000946300000000 ] - [ -0.0001307500000000, 0.0000000000000000, -0.0007086900000000 ] - [ 0.0001175000000000, 0.0000000000000000, 0.0001302500000000 ] - [ -0.0002885700000000, 0.0000000000000000, 0.0003229800000000 ] - [ -0.0000355700000000, 0.0000000000000000, -0.0002178500000000 ] - [ 0.0023957900000000, 0.0000000000000000, -0.0052615600000000 ] - [ 0.0001117300000000, 0.0000000000000000, -0.0001862700000000 ] - [ 0.0001307500000000, 0.0000000000000000, -0.0007086900000000 ] - [ -0.0001175000000000, 0.0000000000000000, 0.0001302500000000 ] - [ 0.0000203200000000, 0.0000000000000000, 0.0007995800000000 ] - [ 0.0001883000000000, 0.0000000000000000, 0.0000946300000000 ] - [ -0.0023957900000000, 0.0000000000000000, -0.0052615600000000 ] - [ -0.0001117300000000, 0.0000000000000000, -0.0001862700000000 ] - [ 0.0002885700000000, 0.0000000000000000, 0.0003229800000000 ] - [ 0.0000355700000000, 0.0000000000000000, -0.0002178500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0160602500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009130600000000 ] - [ 0.0001115200000000, 0.0000000000000000, 0.0007795300000000 ] - [ -0.0001115200000000, 0.0000000000000000, 0.0007795300000000 ] - [ 0.0000513300000000, 0.0000000000000000, -0.0011194400000000 ] - [ -0.0000513300000000, 0.0000000000000000, -0.0011194400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018788600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009543500000000 ] - [ -0.0000436800000000, 0.0000000000000000, 0.0000863600000000 ] - [ 0.0000414500000000, 0.0000000000000000, -0.0000463200000000 ] - [ 0.0001478100000000, 0.0002158800000000, 0.0005721600000000 ] - [ -0.0000011300000000, 0.0002261800000000, 0.0004824200000000 ] - [ -0.0001478100000000, 0.0002158800000000, 0.0005721600000000 ] - [ 0.0000011300000000, 0.0002261800000000, 0.0004824200000000 ] - [ 0.0016689200000000, 0.0015997300000000, -0.0003191300000000 ] - [ 0.0000340300000000, -0.0002335100000000, -0.0004944900000000 ] - [ 0.0003059700000000, -0.0000675500000000, 0.0004130400000000 ] - [ -0.0000121600000000, 0.0000652800000000, 0.0000776900000000 ] - [ 0.0005977400000000, -0.0000497700000000, 0.0009395000000000 ] - [ -0.0000049300000000, 0.0000278200000000, 0.0001352000000000 ] - [ 0.0016689200000000, -0.0015997300000000, -0.0003191300000000 ] - [ 0.0000340300000000, 0.0002335100000000, -0.0004944900000000 ] - [ -0.0001478100000000, -0.0002158800000000, 0.0005721600000000 ] - [ 0.0000011300000000, -0.0002261800000000, 0.0004824200000000 ] - [ 0.0000358000000000, 0.0000567500000000, -0.0002871200000000 ] - [ 0.0000390300000000, 0.0000137500000000, -0.0001474300000000 ] - [ 0.0000416500000000, 0.0000000000000000, -0.0002103100000000 ] - [ -0.0000771700000000, 0.0000000000000000, -0.0000137200000000 ] - [ -0.0006003000000000, 0.0000000000000000, -0.0010001900000000 ] - [ 0.0000128300000000, 0.0000000000000000, -0.0001083000000000 ] - [ 0.0005977400000000, 0.0000497700000000, 0.0009395000000000 ] - [ -0.0000049300000000, -0.0000278200000000, 0.0001352000000000 ] - [ -0.0016689200000000, 0.0015997300000000, -0.0003191300000000 ] - [ -0.0000340300000000, -0.0002335100000000, -0.0004944900000000 ] - [ 0.0000436800000000, 0.0000000000000000, 0.0000863600000000 ] - [ -0.0000414500000000, 0.0000000000000000, -0.0000463200000000 ] - [ 0.0001478100000000, -0.0002158800000000, 0.0005721600000000 ] - [ -0.0000011300000000, -0.0002261800000000, 0.0004824200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0121115200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004892700000000 ] - [ -0.0031788700000000, 0.0019379700000000, -0.0016768000000000 ] - [ -0.0000335800000000, 0.0000431600000000, -0.0001044900000000 ] - [ -0.0000416500000000, 0.0000000000000000, -0.0002103100000000 ] - [ 0.0000771700000000, 0.0000000000000000, -0.0000137200000000 ] - [ 0.0006631700000000, 0.0000000000000000, -0.0031427200000000 ] - [ 0.0000075300000000, 0.0000000000000000, 0.0000458600000000 ] - [ 0.0000358000000000, -0.0000567500000000, -0.0002871200000000 ] - [ 0.0000390300000000, -0.0000137500000000, -0.0001474300000000 ] - [ 0.0003059700000000, 0.0000675500000000, 0.0004130400000000 ] - [ -0.0000121600000000, -0.0000652800000000, 0.0000776900000000 ] - [ -0.0003488600000000, 0.0000000000000000, 0.0008619100000000 ] - [ -0.0000571000000000, 0.0000000000000000, 0.0000162400000000 ] - [ -0.0016689200000000, -0.0015997300000000, -0.0003191300000000 ] - [ -0.0000340300000000, 0.0002335100000000, -0.0004944900000000 ] - [ 0.0001439500000000, 0.0000000000000000, 0.0000429700000000 ] - [ 0.0000259000000000, 0.0000000000000000, 0.0001675600000000 ] - [ 0.0001245900000000, 0.0000000000000000, 0.0005430000000000 ] - [ -0.0001245900000000, 0.0000000000000000, 0.0005430000000000 ] - [ -0.0031788700000000, -0.0019379700000000, -0.0016768000000000 ] - [ -0.0000335800000000, -0.0000431600000000, -0.0001044900000000 ] - [ 0.0039941900000000, 0.0000000000000000, -0.0027841900000000 ] - [ 0.0001154400000000, 0.0000000000000000, 0.0000023600000000 ] - [ 0.0007796000000000, -0.0005307800000000, 0.0000126300000000 ] - [ -0.0000104600000000, 0.0002048800000000, 0.0004859600000000 ] - [ -0.0007796000000000, -0.0005307800000000, 0.0000126300000000 ] - [ 0.0000104600000000, 0.0002048800000000, 0.0004859600000000 ] - [ -0.0001853800000000, 0.0000476100000000, -0.0006225100000000 ] - [ 0.0000331500000000, -0.0002085900000000, -0.0004945000000000 ] - [ -0.0005977400000000, -0.0000497700000000, 0.0009395000000000 ] - [ 0.0000049300000000, 0.0000278200000000, 0.0001352000000000 ] - [ -0.0003059700000000, -0.0000675500000000, 0.0004130400000000 ] - [ 0.0000121600000000, 0.0000652800000000, 0.0000776900000000 ] - [ -0.0001853800000000, -0.0000476100000000, -0.0006225100000000 ] - [ 0.0000331500000000, 0.0002085900000000, -0.0004945000000000 ] - [ -0.0007796000000000, 0.0005307800000000, 0.0000126300000000 ] - [ 0.0000104600000000, -0.0002048800000000, 0.0004859600000000 ] - [ 0.0031788700000000, 0.0019379700000000, -0.0016768000000000 ] - [ 0.0000335800000000, 0.0000431600000000, -0.0001044900000000 ] - [ -0.0005340600000000, 0.0000000000000000, 0.0004515300000000 ] - [ -0.0001312600000000, 0.0000000000000000, 0.0000658400000000 ] - [ 0.0003488600000000, 0.0000000000000000, 0.0008619100000000 ] - [ 0.0000571000000000, 0.0000000000000000, 0.0000162400000000 ] - [ -0.0003059700000000, 0.0000675500000000, 0.0004130400000000 ] - [ 0.0000121600000000, -0.0000652800000000, 0.0000776900000000 ] - [ 0.0001853800000000, 0.0000476100000000, -0.0006225100000000 ] - [ -0.0000331500000000, -0.0002085900000000, -0.0004945000000000 ] - [ -0.0039941900000000, 0.0000000000000000, -0.0027841900000000 ] - [ -0.0001154400000000, 0.0000000000000000, 0.0000023600000000 ] - [ 0.0007796000000000, 0.0005307800000000, 0.0000126300000000 ] - [ -0.0000104600000000, -0.0002048800000000, 0.0004859600000000 ] - [ -0.0001655700000000, 0.0000000000000000, -0.0003967200000000 ] - [ 0.0001655700000000, 0.0000000000000000, -0.0003967200000000 ] - [ -0.0000358000000000, 0.0000567500000000, -0.0002871200000000 ] - [ -0.0000390300000000, 0.0000137500000000, -0.0001474300000000 ] - [ 0.0005340600000000, 0.0000000000000000, 0.0004515300000000 ] - [ 0.0001312600000000, 0.0000000000000000, 0.0000658400000000 ] - [ -0.0001439500000000, 0.0000000000000000, 0.0000429700000000 ] - [ -0.0000259000000000, 0.0000000000000000, 0.0001675600000000 ] - [ 0.0031788700000000, -0.0019379700000000, -0.0016768000000000 ] - [ 0.0000335800000000, -0.0000431600000000, -0.0001044900000000 ] - [ -0.0005977400000000, 0.0000497700000000, 0.0009395000000000 ] - [ 0.0000049300000000, -0.0000278200000000, 0.0001352000000000 ] - [ 0.0006003000000000, 0.0000000000000000, -0.0010001900000000 ] - [ -0.0000128300000000, 0.0000000000000000, -0.0001083000000000 ] - [ 0.0001853800000000, -0.0000476100000000, -0.0006225100000000 ] - [ -0.0000331500000000, 0.0002085900000000, -0.0004945000000000 ] - [ -0.0006631700000000, 0.0000000000000000, -0.0031427200000000 ] - [ -0.0000075300000000, 0.0000000000000000, 0.0000458600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001896800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004765100000000 ] - [ -0.0000358000000000, -0.0000567500000000, -0.0002871200000000 ] - [ -0.0000390300000000, -0.0000137500000000, -0.0001474300000000 ] - [ -0.0002081500000000, 0.0000000000000000, -0.0004821400000000 ] - [ -0.0000371500000000, 0.0000000000000000, 0.0002226300000000 ] - [ 0.0003590300000000, 0.0000000000000000, 0.0010279300000000 ] - [ 0.0001091600000000, 0.0000000000000000, 0.0001870000000000 ] - [ 0.0000631300000000, 0.0000000000000000, -0.0006425500000000 ] - [ -0.0001908600000000, 0.0000000000000000, -0.0000979400000000 ] - [ -0.0021381100000000, 0.0000000000000000, 0.0048959900000000 ] - [ 0.0001152700000000, 0.0000000000000000, -0.0001296400000000 ] - [ -0.0003590300000000, 0.0000000000000000, 0.0010279300000000 ] - [ -0.0001091600000000, 0.0000000000000000, 0.0001870000000000 ] - [ 0.0002081500000000, 0.0000000000000000, -0.0004821400000000 ] - [ 0.0000371500000000, 0.0000000000000000, 0.0002226300000000 ] - [ 0.0021381100000000, 0.0000000000000000, 0.0048959900000000 ] - [ -0.0001152700000000, 0.0000000000000000, -0.0001296400000000 ] - [ -0.0000631300000000, 0.0000000000000000, -0.0006425500000000 ] - [ 0.0001908600000000, 0.0000000000000000, -0.0000979400000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002558000000000, 0.0000000000000000, -0.0007952700000000 ] - [ 0.0001299800000000, 0.0000000000000000, -0.0008817100000000 ] - [ -0.0022143000000000, 0.0000000000000000, 0.0007897500000000 ] - [ 0.0001336900000000, 0.0000000000000000, 0.0009159100000000 ] - [ -0.0014993000000000, 0.0000000000000000, -0.0047676200000000 ] - [ 0.0001403600000000, 0.0000000000000000, -0.0009551100000000 ] - [ 0.0004183800000000, 0.0000000000000000, 0.0013705700000000 ] - [ 0.0001026900000000, 0.0000000000000000, 0.0009675000000000 ] - [ -0.2607081800000000, 0.0000000000000000, 0.0009248000000000 ] - [ 0.0000427600000000, 0.0000000000000000, 0.0000062000000000 ] - [ 0.0296858500000000, -0.0110013300000000, -0.0026928100000000 ] - [ -0.0000145700000000, 0.0002646300000000, 0.0005001300000000 ] - [ 0.0000194600000000, 0.0001470600000000, 0.0004799200000000 ] - [ 0.0024649800000000, 0.0019094000000000, 0.0009827100000000 ] - [ 0.0075217500000000, 0.0012073300000000, -0.0001075900000000 ] - [ 0.0000223000000000, -0.0001655700000000, -0.0004593200000000 ] - [ -0.0027540500000000, 0.0001468300000000, 0.0003279000000000 ] - [ -0.0000205100000000, 0.0000407000000000, 0.0001212000000000 ] - [ 0.0063524300000000, 0.0000414000000000, -0.0013742500000000 ] - [ -0.0000447700000000, 0.0000270200000000, 0.0001154200000000 ] - [ 0.0075217500000000, -0.0012073300000000, -0.0001075900000000 ] - [ 0.0000223000000000, 0.0001655700000000, -0.0004593200000000 ] - [ 0.0000194600000000, -0.0001470600000000, 0.0004799200000000 ] - [ 0.0024649800000000, -0.0019094000000000, 0.0009827100000000 ] - [ 0.0326847200000000, 0.0064913900000000, 0.0083424800000000 ] - [ -0.0000193600000000, 0.0000237900000000, -0.0001368800000000 ] - [ 0.0021281200000000, 0.0000000000000000, -0.0006864600000000 ] - [ -0.0001905400000000, 0.0000000000000000, 0.0000142500000000 ] - [ 0.0093073000000000, 0.0000000000000000, 0.0012603100000000 ] - [ -0.0000169500000000, 0.0000000000000000, -0.0000418100000000 ] - [ 0.0063524300000000, -0.0000414000000000, -0.0013742500000000 ] - [ -0.0000447700000000, -0.0000270200000000, 0.0001154200000000 ] - [ -0.0000000200000000, -0.0006013000000000, -0.0005910600000000 ] - [ -0.0002244200000000, 0.0001332200000000, -0.0004309000000000 ] - [ 0.0000079300000000, 0.0000000000000000, 0.0000292000000000 ] - [ 0.0746724600000000, 0.0000000000000000, -0.0002153600000000 ] - [ 0.0296858500000000, 0.0110013300000000, -0.0026928100000000 ] - [ -0.0000145700000000, -0.0002646300000000, 0.0005001300000000 ] - [ 0.0008009200000000, 0.0000000000000000, -0.0006428300000000 ] - [ 0.0004625600000000, 0.0000000000000000, -0.0004965400000000 ] - [ 0.0004314900000000, 0.0001135700000000, -0.0001818500000000 ] - [ -0.0000481100000000, 0.0000404800000000, -0.0000994600000000 ] - [ 0.0007721500000000, 0.0000000000000000, 0.0001185900000000 ] - [ 0.0007752600000000, 0.0000000000000000, -0.0001623200000000 ] - [ 0.0007713100000000, 0.0000000000000000, -0.0016132300000000 ] - [ 0.0000328200000000, 0.0000000000000000, -0.0000256400000000 ] - [ 0.0326847200000000, -0.0064913900000000, 0.0083424800000000 ] - [ -0.0000193600000000, -0.0000237900000000, -0.0001368800000000 ] - [ -0.0027540500000000, -0.0001468300000000, 0.0003279000000000 ] - [ -0.0000205100000000, -0.0000407000000000, 0.0001212000000000 ] - [ 0.0006916300000000, 0.0000000000000000, -0.0007012800000000 ] - [ -0.0000283400000000, 0.0000000000000000, -0.0001013900000000 ] - [ -0.0000000200000000, 0.0006013000000000, -0.0005910600000000 ] - [ -0.0002244200000000, -0.0001332200000000, -0.0004309000000000 ] - [ 0.0302152200000000, 0.0000000000000000, -0.0144491500000000 ] - [ -0.0000155500000000, 0.0000000000000000, 0.0001381600000000 ] - [ -0.0067945000000000, 0.0000000000000000, 0.0008238500000000 ] - [ 0.0003251100000000, 0.0000000000000000, 0.0004922300000000 ] - [ 0.0004314900000000, -0.0001135700000000, -0.0001818500000000 ] - [ -0.0000481100000000, -0.0000404800000000, -0.0000994600000000 ] - [ 0.0002717200000000, 0.0000000000000000, -0.0000685500000000 ] - [ 0.0002692500000000, 0.0000000000000000, -0.0000195800000000 ] - [ -0.0000329700000000, 0.0002890800000000, 0.0005237100000000 ] - [ 0.0000362100000000, 0.0002308800000000, 0.0004772100000000 ] - [ 0.0002718400000000, -0.0002500600000000, 0.0000361900000000 ] - [ 0.0000323300000000, 0.0001590300000000, 0.0004709100000000 ] - [ 0.0000002900000000, -0.0001421900000000, -0.0004715000000000 ] - [ -0.0000438200000000, -0.0002957900000000, -0.0006223200000000 ] - [ -0.0000031700000000, -0.0000688700000000, 0.0002633700000000 ] - [ -0.0002064600000000, 0.0002812400000000, -0.0001540300000000 ] - [ -0.0000710700000000, 0.0000536700000000, 0.0000785800000000 ] - [ -0.0002070500000000, 0.0000781300000000, 0.0001149000000000 ] - [ 0.0000002900000000, 0.0001421900000000, -0.0004715000000000 ] - [ -0.0000438200000000, 0.0002957900000000, -0.0006223200000000 ] - [ 0.0002718400000000, 0.0002500600000000, 0.0000361900000000 ] - [ 0.0000323300000000, -0.0001590300000000, 0.0004709100000000 ] - [ -0.0001128900000000, 0.0000897000000000, -0.0000713800000000 ] - [ -0.0000121800000000, 0.0001331800000000, -0.0000130600000000 ] - [ -0.0001165400000000, 0.0000000000000000, 0.0000114900000000 ] - [ -0.0003059100000000, 0.0000000000000000, -0.0001449700000000 ] - [ -0.0000101600000000, 0.0000000000000000, 0.0000350000000000 ] - [ 0.0001580500000000, 0.0000000000000000, 0.0000109100000000 ] - [ -0.0000710700000000, -0.0000536700000000, 0.0000785800000000 ] - [ -0.0002070500000000, -0.0000781300000000, 0.0001149000000000 ] - [ 0.0000612300000000, -0.0002789600000000, 0.0003515200000000 ] - [ -0.0000187900000000, -0.0002529000000000, -0.0004966800000000 ] - [ -0.0005005700000000, 0.0000000000000000, -0.0002966600000000 ] - [ -0.0001035700000000, 0.0000000000000000, 0.0000261800000000 ] - [ -0.0000329700000000, -0.0002890800000000, 0.0005237100000000 ] - [ 0.0000362100000000, -0.0002308800000000, 0.0004772100000000 ] - [ -0.0047823300000000, 0.0000000000000000, 0.0004526100000000 ] - [ 0.0003560800000000, 0.0000000000000000, -0.0004675900000000 ] - [ -0.0000309200000000, 0.0000312600000000, -0.0000841600000000 ] - [ 0.0026953100000000, -0.0006032300000000, -0.0011222600000000 ] - [ -0.0014522600000000, 0.0000000000000000, 0.0006746000000000 ] - [ 0.0001270100000000, 0.0000000000000000, -0.0000126200000000 ] - [ 0.0000089100000000, 0.0000000000000000, 0.0000450000000000 ] - [ 0.0032952600000000, 0.0000000000000000, 0.0025734300000000 ] - [ -0.0001128900000000, -0.0000897000000000, -0.0000713800000000 ] - [ -0.0000121800000000, -0.0001331800000000, -0.0000130600000000 ] - [ -0.0000031700000000, 0.0000688700000000, 0.0002633700000000 ] - [ -0.0002064600000000, -0.0002812400000000, -0.0001540300000000 ] - [ 0.0000954600000000, 0.0000000000000000, -0.0005847700000000 ] - [ -0.0002696700000000, 0.0000000000000000, 0.0000806500000000 ] - [ 0.0000612300000000, 0.0002789600000000, 0.0003515200000000 ] - [ -0.0000187900000000, 0.0002529000000000, -0.0004966800000000 ] - [ -0.0000731900000000, 0.0000000000000000, 0.0000836600000000 ] - [ 0.0000036100000000, 0.0000000000000000, 0.0000493100000000 ] - [ 0.0008430600000000, 0.0000000000000000, 0.0004890100000000 ] - [ 0.0003354700000000, 0.0000000000000000, 0.0004783600000000 ] - [ -0.0000309200000000, -0.0000312600000000, -0.0000841600000000 ] - [ 0.0026953100000000, 0.0006032300000000, -0.0011222600000000 ] - [ -0.0046209500000000, 0.0000000000000000, 0.0026674700000000 ] - [ -0.0002600400000000, 0.0000000000000000, 0.0001765700000000 ] - [ -0.0000033400000000, 0.0000000000000000, 0.0012779100000000 ] - [ -0.0000667800000000, 0.0000000000000000, 0.0000825600000000 ] - [ -0.0015276000000000, 0.0000000000000000, 0.0035657500000000 ] - [ -0.0002744200000000, 0.0000000000000000, -0.0001773800000000 ] - [ 0.0010371800000000, 0.0000000000000000, 0.0011958800000000 ] - [ -0.0001155600000000, 0.0000000000000000, -0.0001622200000000 ] - [ -0.0006368800000000, 0.0000000000000000, 0.0000448400000000 ] - [ -0.0002416400000000, 0.0000000000000000, 0.0005149800000000 ] - [ -0.0000290800000000, 0.0000000000000000, 0.0000450600000000 ] - [ 0.0011010100000000, 0.0000000000000000, -0.0002854400000000 ] - [ -0.0006344100000000, 0.0000000000000000, -0.0002471900000000 ] - [ -0.0005155100000000, 0.0000000000000000, 0.0001311900000000 ] - [ -0.0000897400000000, 0.0000000000000000, -0.0002202100000000 ] - [ 0.0011791700000000, 0.0000000000000000, -0.0014941300000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002596800000000, 0.0000000000000000, -0.0010740500000000 ] - [ -0.0001365200000000, 0.0000000000000000, -0.0009913700000000 ] - [ 0.0022384500000000, 0.0000000000000000, 0.0010694200000000 ] - [ -0.0001407300000000, 0.0000000000000000, 0.0009550900000000 ] - [ 0.0015241400000000, 0.0000000000000000, 0.0029102600000000 ] - [ -0.0001464100000000, 0.0000000000000000, -0.0009168800000000 ] - [ -0.0004200400000000, 0.0000000000000000, 0.0004985600000000 ] - [ -0.0001107800000000, 0.0000000000000000, 0.0008995800000000 ] - [ 0.2635861000000000, 0.0000000000000000, -0.0010111100000000 ] - [ 0.0001513700000000, 0.0000000000000000, 0.0000106700000000 ] - [ -0.0294156600000000, 0.0108181100000000, 0.0034389000000000 ] - [ -0.0000262600000000, 0.0001731300000000, 0.0004743100000000 ] - [ 0.0000213800000000, 0.0002958400000000, 0.0004966600000000 ] - [ -0.0024517700000000, -0.0014882700000000, -0.0000187900000000 ] - [ -0.0073384500000000, -0.0015505400000000, -0.0008500800000000 ] - [ 0.0000192900000000, -0.0002761900000000, -0.0005162000000000 ] - [ 0.0028018800000000, -0.0000835400000000, -0.0000871800000000 ] - [ 0.0000593000000000, 0.0000221700000000, 0.0001192200000000 ] - [ -0.0062597700000000, 0.0000759900000000, 0.0015448300000000 ] - [ 0.0000101600000000, 0.0000365200000000, 0.0001250500000000 ] - [ -0.0073384500000000, 0.0015505400000000, -0.0008500800000000 ] - [ 0.0000192900000000, 0.0002761900000000, -0.0005162000000000 ] - [ 0.0000213800000000, -0.0002958400000000, 0.0004966600000000 ] - [ -0.0024517700000000, 0.0014882700000000, -0.0000187900000000 ] - [ -0.0322915400000000, -0.0059552900000000, -0.0079742500000000 ] - [ 0.0000589900000000, 0.0000388700000000, -0.0001035500000000 ] - [ -0.0023614500000000, 0.0000000000000000, 0.0006481100000000 ] - [ -0.0000100900000000, 0.0000000000000000, -0.0000333400000000 ] - [ -0.0091281800000000, 0.0000000000000000, -0.0013220300000000 ] - [ 0.0000457200000000, 0.0000000000000000, -0.0001096400000000 ] - [ -0.0062597700000000, -0.0000759900000000, 0.0015448300000000 ] - [ 0.0000101600000000, -0.0000365200000000, 0.0001250500000000 ] - [ -0.0000396100000000, 0.0001646300000000, -0.0003821600000000 ] - [ 0.0001721700000000, -0.0005616300000000, -0.0005392500000000 ] - [ -0.0002036500000000, 0.0000000000000000, -0.0000110300000000 ] - [ -0.0797323600000000, 0.0000000000000000, 0.0002392900000000 ] - [ -0.0294156600000000, -0.0108181100000000, 0.0034389000000000 ] - [ -0.0000262600000000, -0.0001731300000000, 0.0004743100000000 ] - [ -0.0008294600000000, 0.0000000000000000, -0.0003279000000000 ] - [ -0.0004794900000000, 0.0000000000000000, -0.0004702600000000 ] - [ -0.0004638800000000, -0.0000431400000000, -0.0000513700000000 ] - [ 0.0000130700000000, 0.0000225400000000, -0.0001416800000000 ] - [ -0.0005732800000000, 0.0000000000000000, -0.0001324500000000 ] - [ -0.0005704400000000, 0.0000000000000000, 0.0001462000000000 ] - [ -0.0007347000000000, 0.0000000000000000, 0.0017581400000000 ] - [ -0.0000051000000000, 0.0000000000000000, 0.0001789600000000 ] - [ -0.0322915400000000, 0.0059552900000000, -0.0079742500000000 ] - [ 0.0000589900000000, -0.0000388700000000, -0.0001035500000000 ] - [ 0.0028018800000000, 0.0000835400000000, -0.0000871800000000 ] - [ 0.0000593000000000, -0.0000221700000000, 0.0001192200000000 ] - [ -0.0007200200000000, 0.0000000000000000, 0.0005510500000000 ] - [ 0.0000004300000000, 0.0000000000000000, -0.0000463800000000 ] - [ -0.0000396100000000, -0.0001646300000000, -0.0003821600000000 ] - [ 0.0001721700000000, 0.0005616300000000, -0.0005392500000000 ] - [ -0.0299817200000000, 0.0000000000000000, 0.0139427200000000 ] - [ -0.0000117000000000, 0.0000000000000000, 0.0000091900000000 ] - [ 0.0068296300000000, 0.0000000000000000, 0.0001538900000000 ] - [ -0.0003418900000000, 0.0000000000000000, 0.0004752500000000 ] - [ -0.0004638800000000, 0.0000431400000000, -0.0000513700000000 ] - [ 0.0000130700000000, -0.0000225400000000, -0.0001416800000000 ] - [ -0.0000789100000000, 0.0000000000000000, 0.0000857700000000 ] - [ -0.0000815400000000, 0.0000000000000000, 0.0000357100000000 ] - [ -0.0000087100000000, 0.0001480100000000, 0.0004506000000000 ] - [ -0.0000762400000000, 0.0002093500000000, 0.0004948800000000 ] - [ -0.0002265100000000, 0.0006892100000000, 0.0009363700000000 ] - [ 0.0000086600000000, 0.0002828600000000, 0.0005044800000000 ] - [ 0.0000406500000000, -0.0002995100000000, -0.0005040100000000 ] - [ 0.0000851300000000, -0.0001436700000000, -0.0003493000000000 ] - [ 0.0000417700000000, 0.0001318600000000, -0.0000232600000000 ] - [ 0.0002350600000000, -0.0002123700000000, 0.0003856100000000 ] - [ 0.0000357900000000, 0.0000094800000000, 0.0001625700000000 ] - [ 0.0001766300000000, -0.0000164600000000, 0.0001298800000000 ] - [ 0.0000406500000000, 0.0002995100000000, -0.0005040100000000 ] - [ 0.0000851300000000, 0.0001436700000000, -0.0003493000000000 ] - [ -0.0002265100000000, -0.0006892100000000, 0.0009363700000000 ] - [ 0.0000086600000000, -0.0002828600000000, 0.0005044800000000 ] - [ 0.0001510400000000, -0.0000262300000000, -0.0001681500000000 ] - [ 0.0000497900000000, -0.0000697400000000, -0.0002278100000000 ] - [ -0.0000776300000000, 0.0000000000000000, -0.0000289200000000 ] - [ 0.0001197200000000, 0.0000000000000000, 0.0001303700000000 ] - [ 0.0000382300000000, 0.0000000000000000, -0.0001871900000000 ] - [ -0.0001328400000000, 0.0000000000000000, -0.0001620300000000 ] - [ 0.0000357900000000, -0.0000094800000000, 0.0001625700000000 ] - [ 0.0001766300000000, 0.0000164600000000, 0.0001298800000000 ] - [ -0.0001035100000000, -0.0001599300000000, -0.0013282000000000 ] - [ -0.0000226700000000, -0.0001850400000000, -0.0004777500000000 ] - [ 0.0003042600000000, 0.0000000000000000, 0.0003113800000000 ] - [ -0.0000896200000000, 0.0000000000000000, -0.0000091900000000 ] - [ -0.0000087100000000, -0.0001480100000000, 0.0004506000000000 ] - [ -0.0000762400000000, -0.0002093500000000, 0.0004948800000000 ] - [ 0.0048183900000000, 0.0000000000000000, -0.0014069000000000 ] - [ -0.0003722900000000, 0.0000000000000000, -0.0005001700000000 ] - [ -0.0000039800000000, 0.0000309600000000, -0.0001580000000000 ] - [ -0.0027719200000000, 0.0006761600000000, 0.0008983900000000 ] - [ 0.0016428600000000, 0.0000000000000000, -0.0006888100000000 ] - [ 0.0000643900000000, 0.0000000000000000, -0.0000043100000000 ] - [ 0.0000186400000000, 0.0000000000000000, 0.0001079600000000 ] - [ -0.0032917300000000, 0.0000000000000000, -0.0024456400000000 ] - [ 0.0001510400000000, 0.0000262300000000, -0.0001681500000000 ] - [ 0.0000497900000000, 0.0000697400000000, -0.0002278100000000 ] - [ 0.0000417700000000, -0.0001318600000000, -0.0000232600000000 ] - [ 0.0002350600000000, 0.0002123700000000, 0.0003856100000000 ] - [ -0.0001200300000000, 0.0000000000000000, 0.0004370500000000 ] - [ 0.0002222000000000, 0.0000000000000000, -0.0002152300000000 ] - [ -0.0001035100000000, 0.0001599300000000, -0.0013282000000000 ] - [ -0.0000226700000000, 0.0001850400000000, -0.0004777500000000 ] - [ 0.0000444600000000, 0.0000000000000000, 0.0000620200000000 ] - [ -0.0000294300000000, 0.0000000000000000, 0.0001019600000000 ] - [ -0.0008614200000000, 0.0000000000000000, 0.0004747700000000 ] - [ -0.0003486500000000, 0.0000000000000000, 0.0004895500000000 ] - [ -0.0000039800000000, -0.0000309600000000, -0.0001580000000000 ] - [ -0.0027719200000000, -0.0006761600000000, 0.0008983900000000 ] - [ 0.0043897300000000, 0.0000000000000000, -0.0023602900000000 ] - [ 0.0000416000000000, 0.0000000000000000, 0.0001399300000000 ] - [ 0.0002237800000000, 0.0000000000000000, -0.0009413400000000 ] - [ 0.0003001300000000, 0.0000000000000000, 0.0002351200000000 ] - [ 0.0012964600000000, 0.0000000000000000, -0.0038963100000000 ] - [ 0.0000557000000000, 0.0000000000000000, -0.0001379400000000 ] - [ -0.0008043100000000, 0.0000000000000000, -0.0014948400000000 ] - [ 0.0003519900000000, 0.0000000000000000, -0.0001554200000000 ] - [ 0.0004200800000000, 0.0000000000000000, 0.0002666900000000 ] - [ 0.0000253300000000, 0.0000000000000000, -0.0002051100000000 ] - [ 0.0002644400000000, 0.0000000000000000, 0.0002726600000000 ] - [ -0.0008813400000000, 0.0000000000000000, 0.0006055700000000 ] - [ 0.0004196600000000, 0.0000000000000000, -0.0000722300000000 ] - [ 0.0003043200000000, 0.0000000000000000, -0.0004538200000000 ] - [ 0.0003246800000000, 0.0000000000000000, -0.0000981100000000 ] - [ -0.0009599600000000, 0.0000000000000000, 0.0011858900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000006700000000, -0.0004432200000000, -0.0009347800000000 ] - [ -0.0000002200000000, -0.0001170100000000, -0.0009341300000000 ] - [ 0.0000003100000000, 0.0004575700000000, 0.0009345500000000 ] - [ -0.0000002600000000, 0.0000081300000000, 0.0009350700000000 ] - [ 0.0000155800000000, 0.0000771200000000, -0.0009541000000000 ] - [ 0.0000001900000000, -0.0000057000000000, -0.0009342000000000 ] - [ 0.0000022700000000, 0.0001940500000000, 0.0009324500000000 ] - [ -0.0000005700000000, 0.0001027300000000, 0.0009347600000000 ] - [ -0.0018157800000000, -0.1575458900000000, 0.0000774600000000 ] - [ 0.0000965100000000, 0.0000052600000000, 0.0000087100000000 ] - [ -0.0120583700000000, 0.0321035400000000, 0.0103873400000000 ] - [ -0.0000583900000000, 0.0002066000000000, 0.0004921000000000 ] - [ 0.0000482800000000, 0.0002066300000000, 0.0005083900000000 ] - [ 0.0056118800000000, -0.0011984700000000, -0.0006791400000000 ] - [ 0.0056476600000000, 0.0016326300000000, 0.0000366300000000 ] - [ 0.0000709700000000, -0.0002289300000000, -0.0004848400000000 ] - [ -0.0018365700000000, 0.0018077900000000, 0.0010478600000000 ] - [ 0.0000134600000000, 0.0000348300000000, 0.0001228200000000 ] - [ 0.0036180200000000, -0.0014347000000000, -0.0025724700000000 ] - [ 0.0000348700000000, 0.0000275600000000, 0.0001130400000000 ] - [ -0.0055423000000000, 0.0020544000000000, -0.0010104800000000 ] - [ -0.0000306300000000, 0.0002120300000000, -0.0004904600000000 ] - [ -0.0000082900000000, -0.0002335700000000, 0.0004667200000000 ] - [ -0.0055858400000000, -0.0016288900000000, 0.0016353700000000 ] - [ 0.0065905300000000, 0.0170834000000000, 0.0185973000000000 ] - [ 0.0000216900000000, 0.0000106700000000, -0.0001267700000000 ] - [ -0.0000979400000000, 0.0056960800000000, -0.0000057300000000 ] - [ -0.0000970300000000, -0.0005642500000000, -0.0000087500000000 ] - [ 0.0000033200000000, -0.0058997700000000, -0.0000734000000000 ] - [ 0.0000136400000000, -0.0000017600000000, -0.0000754500000000 ] - [ -0.0036407400000000, -0.0015020700000000, 0.0027969400000000 ] - [ -0.0000724800000000, -0.0000350800000000, 0.0001278500000000 ] - [ 0.0001523600000000, -0.0001457700000000, -0.0005454700000000 ] - [ -0.0013575200000000, -0.0004611000000000, -0.0010361400000000 ] - [ -0.0000967900000000, -0.0001270800000000, 0.0000085900000000 ] - [ 0.0000520100000000, 0.0293558500000000, 0.0000043200000000 ] - [ 0.0133174200000000, 0.0332149600000000, -0.0100633500000000 ] - [ 0.0000177200000000, -0.0002337100000000, 0.0004831600000000 ] - [ -0.0000036100000000, 0.0001912000000000, -0.0004826600000000 ] - [ -0.0000008700000000, 0.0000023300000000, -0.0004840100000000 ] - [ 0.0001283100000000, 0.0006296200000000, -0.0004622400000000 ] - [ -0.0000163900000000, 0.0000255300000000, -0.0001199300000000 ] - [ 0.0000987600000000, 0.0005204700000000, -0.0000081800000000 ] - [ 0.0000948900000000, 0.0005204400000000, -0.0000084000000000 ] - [ 0.0000134800000000, 0.0012545400000000, 0.0000806800000000 ] - [ 0.0000136400000000, 0.0000092400000000, 0.0000754300000000 ] - [ -0.0061374600000000, 0.0168175000000000, -0.0183984200000000 ] - [ 0.0000160900000000, -0.0000519900000000, -0.0001140300000000 ] - [ 0.0019060400000000, 0.0017506400000000, -0.0007821600000000 ] - [ 0.0000240800000000, -0.0000279500000000, 0.0001179900000000 ] - [ -0.0000177400000000, -0.0003398200000000, -0.0000682800000000 ] - [ -0.0000136900000000, -0.0000017200000000, -0.0000752300000000 ] - [ -0.0001933100000000, 0.0002941600000000, -0.0004291900000000 ] - [ 0.0013114200000000, -0.0000191100000000, 0.0000619200000000 ] - [ -0.0000995600000000, 0.0047287000000000, 0.0002774000000000 ] - [ -0.0000136800000000, -0.0000206200000000, 0.0000751900000000 ] - [ -0.0000062500000000, 0.0010616100000000, 0.0004759000000000 ] - [ 0.0000000400000000, 0.0000152400000000, 0.0004837200000000 ] - [ -0.0001670200000000, 0.0005628100000000, 0.0002325600000000 ] - [ -0.0000209800000000, -0.0000372000000000, -0.0001207800000000 ] - [ 0.0000965200000000, -0.0000285300000000, 0.0000087400000000 ] - [ 0.0000964300000000, -0.0000285400000000, 0.0000084000000000 ] - [ -0.0000144800000000, 0.0002177200000000, 0.0004979900000000 ] - [ -0.0000153600000000, 0.0002762700000000, 0.0004637700000000 ] - [ -0.0004998600000000, 0.0005876100000000, 0.0001851400000000 ] - [ 0.0000184600000000, 0.0002233200000000, 0.0004881700000000 ] - [ 0.0000297200000000, -0.0002223000000000, -0.0004812900000000 ] - [ 0.0000050100000000, -0.0002335100000000, -0.0004256200000000 ] - [ 0.0001791800000000, 0.0000471700000000, 0.0001343100000000 ] - [ -0.0007788100000000, 0.0008274100000000, 0.0006851200000000 ] - [ -0.0000201500000000, 0.0000299400000000, 0.0001123100000000 ] - [ -0.0002779000000000, -0.0000626100000000, 0.0004625800000000 ] - [ 0.0000111000000000, 0.0002182800000000, -0.0004940000000000 ] - [ 0.0000357400000000, 0.0002053600000000, -0.0005490800000000 ] - [ 0.0005415400000000, 0.0001429100000000, 0.0007939500000000 ] - [ 0.0000223100000000, -0.0002171900000000, 0.0004870900000000 ] - [ 0.0000399600000000, 0.0000112800000000, -0.0001307000000000 ] - [ 0.0001956600000000, -0.0001545800000000, -0.0001353600000000 ] - [ -0.0000966100000000, 0.0000033100000000, -0.0000087000000000 ] - [ -0.0000960000000000, 0.0002858600000000, -0.0000081000000000 ] - [ 0.0000138200000000, -0.0000035000000000, -0.0000754600000000 ] - [ 0.0000145300000000, -0.0000353500000000, -0.0000762600000000 ] - [ -0.0000170400000000, -0.0000328300000000, 0.0001287600000000 ] - [ 0.0002394900000000, -0.0001234400000000, -0.0002211100000000 ] - [ 0.0006033400000000, 0.0001058100000000, 0.0003865100000000 ] - [ -0.0000208000000000, -0.0002193600000000, -0.0004877500000000 ] - [ -0.0000941400000000, 0.0008570900000000, 0.0000074500000000 ] - [ -0.0000967100000000, -0.0000046100000000, 0.0000086800000000 ] - [ -0.0000261700000000, -0.0002229600000000, 0.0004771000000000 ] - [ -0.0000248300000000, -0.0001645100000000, 0.0005107200000000 ] - [ 0.0000052300000000, -0.0004151200000000, -0.0004780600000000 ] - [ -0.0000000800000000, -0.0000035200000000, -0.0004838200000000 ] - [ -0.0000825900000000, 0.0000391100000000, -0.0001058400000000 ] - [ -0.0041432200000000, 0.0002929500000000, -0.0016260200000000 ] - [ 0.0000972100000000, -0.0005599700000000, -0.0000108400000000 ] - [ 0.0000965700000000, 0.0000076200000000, -0.0000087000000000 ] - [ 0.0000138200000000, 0.0000610300000000, 0.0000748500000000 ] - [ 0.0000135500000000, 0.0011932000000000, 0.0000764600000000 ] - [ -0.0000023600000000, -0.0000514000000000, -0.0001103500000000 ] - [ -0.0001586800000000, -0.0002182900000000, -0.0001050100000000 ] - [ -0.0001426700000000, -0.0000157200000000, 0.0001062100000000 ] - [ 0.0008128800000000, 0.0007644600000000, -0.0004465800000000 ] - [ -0.0000142300000000, -0.0000639300000000, -0.0000758000000000 ] - [ -0.0000186800000000, 0.0017001200000000, -0.0000741500000000 ] - [ -0.0006481700000000, 0.0005435000000000, -0.0013654000000000 ] - [ -0.0000200000000000, 0.0002210100000000, -0.0004876000000000 ] - [ -0.0000137800000000, -0.0000119400000000, 0.0000750000000000 ] - [ -0.0000132800000000, 0.0000292500000000, 0.0000764800000000 ] - [ 0.0000010700000000, 0.0003328600000000, 0.0004831700000000 ] - [ 0.0000004200000000, -0.0000247200000000, 0.0004837600000000 ] - [ 0.0000448500000000, -0.0000240000000000, -0.0001344100000000 ] - [ 0.0040985300000000, 0.0002450000000000, 0.0013949700000000 ] - [ -0.0000231900000000, 0.0103618300000000, 0.0000923600000000 ] - [ -0.0001135000000000, -0.0000296100000000, 0.0001586800000000 ] - [ 0.0001045000000000, 0.0001417800000000, 0.0001542100000000 ] - [ 0.0001132000000000, 0.0000184400000000, 0.0001583000000000 ] - [ -0.0001203300000000, 0.0014248100000000, -0.0001505800000000 ] - [ -0.0001137600000000, 0.0000020200000000, -0.0001586300000000 ] - [ 0.0001061100000000, 0.0013891400000000, -0.0001624900000000 ] - [ 0.0001142400000000, -0.0001527900000000, -0.0001584900000000 ] - [ -0.0001126800000000, -0.0000841600000000, 0.0001591600000000 ] - [ -0.0001138400000000, -0.0001012600000000, 0.0001590900000000 ] - [ 0.0001134600000000, 0.0000163200000000, 0.0001587500000000 ] - [ 0.0001062500000000, -0.0007347700000000, 0.0001635900000000 ] - [ -0.0001110300000000, -0.0003172900000000, -0.0001590900000000 ] - [ -0.0001093700000000, 0.0008725700000000, -0.0001595700000000 ] - [ 0.0001138200000000, 0.0000119100000000, -0.0001586000000000 ] - [ 0.0001100000000000, 0.0002835200000000, -0.0001574300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000884600000000, 0.0000000000000000, -0.0010127500000000 ] - [ -0.0001219200000000, 0.0000000000000000, -0.0008781300000000 ] - [ -0.0005068800000000, 0.0000000000000000, 0.0011332400000000 ] - [ 0.0000368200000000, 0.0000000000000000, 0.0009409000000000 ] - [ -0.0024627200000000, 0.0000000000000000, 0.0018763700000000 ] - [ 0.0000426000000000, 0.0000000000000000, -0.0009282800000000 ] - [ 0.0002217200000000, 0.0000000000000000, 0.0004720000000000 ] - [ -0.0000342300000000, 0.0000000000000000, 0.0008604600000000 ] - [ -0.0008206300000000, 0.0000000000000000, -0.1648904100000000 ] - [ 0.0000942200000000, 0.0000000000000000, 0.0000071200000000 ] - [ -0.0020794500000000, 0.0113945100000000, 0.0077135500000000 ] - [ -0.0000283200000000, 0.0002372600000000, 0.0004708000000000 ] - [ 0.0000193000000000, 0.0001925900000000, 0.0004917500000000 ] - [ 0.0019817100000000, -0.0006372600000000, 0.0015086700000000 ] - [ 0.0011413800000000, 0.0029118800000000, -0.0038395700000000 ] - [ 0.0000447300000000, -0.0001946300000000, -0.0004698000000000 ] - [ 0.0028631800000000, 0.0009763500000000, 0.0005649500000000 ] - [ 0.0000189100000000, 0.0000310100000000, 0.0001312800000000 ] - [ -0.0055098100000000, -0.0014580700000000, 0.0003450500000000 ] - [ -0.0000989400000000, 0.0000103200000000, 0.0001243700000000 ] - [ 0.0011413800000000, -0.0029118800000000, -0.0038395700000000 ] - [ 0.0000447300000000, 0.0001946300000000, -0.0004698000000000 ] - [ 0.0000193000000000, -0.0001925900000000, 0.0004917500000000 ] - [ 0.0019817100000000, 0.0006372600000000, 0.0015086700000000 ] - [ 0.0113989500000000, 0.0194927800000000, 0.0283623100000000 ] - [ 0.0000186400000000, 0.0000200400000000, -0.0001554300000000 ] - [ -0.0007644100000000, 0.0000000000000000, 0.0060468500000000 ] - [ -0.0000729600000000, 0.0000000000000000, -0.0005890600000000 ] - [ 0.0059669700000000, 0.0000000000000000, 0.0025055600000000 ] - [ 0.0000481800000000, 0.0000000000000000, -0.0000063400000000 ] - [ -0.0055098100000000, 0.0014580700000000, 0.0003450500000000 ] - [ -0.0000989400000000, -0.0000103200000000, 0.0001243700000000 ] - [ -0.0000288100000000, -0.0001003000000000, -0.0004513900000000 ] - [ -0.0003359400000000, -0.0009214800000000, 0.0008962200000000 ] - [ -0.0001167700000000, 0.0000000000000000, -0.0001162400000000 ] - [ 0.0002842400000000, 0.0000000000000000, 0.0306024700000000 ] - [ -0.0020794500000000, -0.0113945100000000, 0.0077135500000000 ] - [ -0.0000283200000000, -0.0002372600000000, 0.0004708000000000 ] - [ -0.0000730600000000, 0.0000000000000000, 0.0002726700000000 ] - [ 0.0001923400000000, 0.0000000000000000, -0.0004710300000000 ] - [ 0.0001618700000000, 0.0001188800000000, 0.0002793200000000 ] - [ -0.0000207700000000, 0.0000319900000000, -0.0001254600000000 ] - [ 0.0002535500000000, 0.0000000000000000, 0.0004270100000000 ] - [ -0.0000302700000000, 0.0000000000000000, 0.0004266400000000 ] - [ 0.0000751600000000, 0.0000000000000000, 0.0013477700000000 ] - [ 0.0000215700000000, 0.0000000000000000, 0.0000543300000000 ] - [ 0.0113989500000000, -0.0194927800000000, 0.0283623100000000 ] - [ 0.0000186400000000, -0.0000200400000000, -0.0001554300000000 ] - [ 0.0028631800000000, -0.0009763500000000, 0.0005649500000000 ] - [ 0.0000189100000000, -0.0000310100000000, 0.0001312800000000 ] - [ 0.0004715400000000, 0.0000000000000000, 0.0006753200000000 ] - [ -0.0000214400000000, 0.0000000000000000, -0.0000791300000000 ] - [ -0.0000288100000000, 0.0001003000000000, -0.0004513900000000 ] - [ -0.0003359400000000, 0.0009214800000000, 0.0008962200000000 ] - [ -0.0134731500000000, 0.0000000000000000, 0.0390902000000000 ] - [ -0.0000762000000000, 0.0000000000000000, 0.0000785600000000 ] - [ -0.0006280100000000, 0.0000000000000000, -0.0001562700000000 ] - [ 0.0001082400000000, 0.0000000000000000, 0.0004741700000000 ] - [ 0.0001618700000000, -0.0001188800000000, 0.0002793200000000 ] - [ -0.0000207700000000, -0.0000319900000000, -0.0001254600000000 ] - [ 0.0000687700000000, 0.0000000000000000, 0.0000700100000000 ] - [ 0.0000189200000000, 0.0000000000000000, 0.0000693300000000 ] - [ -0.0000411000000000, 0.0001960400000000, 0.0004783800000000 ] - [ -0.0000227800000000, 0.0000460200000000, 0.0004025500000000 ] - [ 0.0002338000000000, 0.0004227000000000, 0.0008275400000000 ] - [ 0.0000377700000000, 0.0001546700000000, 0.0004674900000000 ] - [ 0.0000315700000000, -0.0002135900000000, -0.0004839600000000 ] - [ 0.0000023300000000, -0.0003708000000000, -0.0005005100000000 ] - [ -0.0001463000000000, 0.0000568900000000, 0.0000973900000000 ] - [ 0.0010929300000000, 0.0006264600000000, 0.0007782300000000 ] - [ -0.0000238700000000, 0.0000210100000000, 0.0001312200000000 ] - [ 0.0003222700000000, 0.0002861100000000, -0.0000988100000000 ] - [ 0.0000315700000000, 0.0002135900000000, -0.0004839600000000 ] - [ 0.0000023300000000, 0.0003708000000000, -0.0005005100000000 ] - [ 0.0002338000000000, -0.0004227000000000, 0.0008275400000000 ] - [ 0.0000377700000000, -0.0001546700000000, 0.0004674900000000 ] - [ 0.0000300200000000, 0.0000053300000000, -0.0001644100000000 ] - [ 0.0003074200000000, 0.0000055600000000, -0.0002503100000000 ] - [ -0.0000763300000000, 0.0000000000000000, -0.0000027000000000 ] - [ -0.0002339400000000, 0.0000000000000000, 0.0002990400000000 ] - [ 0.0000411700000000, 0.0000000000000000, -0.0000653100000000 ] - [ -0.0000288000000000, 0.0000000000000000, -0.0001743700000000 ] - [ -0.0000238700000000, -0.0000210100000000, 0.0001312200000000 ] - [ 0.0003222700000000, -0.0002861100000000, -0.0000988100000000 ] - [ 0.0000942900000000, -0.0006744000000000, -0.0002893500000000 ] - [ -0.0000156600000000, -0.0002301500000000, -0.0004913600000000 ] - [ 0.0002114300000000, 0.0000000000000000, 0.0006990800000000 ] - [ -0.0001142700000000, 0.0000000000000000, 0.0000185200000000 ] - [ -0.0000411000000000, -0.0001960400000000, 0.0004783800000000 ] - [ -0.0000227800000000, -0.0000460200000000, 0.0004025500000000 ] - [ -0.0002016100000000, 0.0000000000000000, 0.0005307900000000 ] - [ 0.0001039500000000, 0.0000000000000000, -0.0004715300000000 ] - [ -0.0000703400000000, 0.0000109500000000, -0.0001072600000000 ] - [ -0.0051940600000000, -0.0016364400000000, -0.0009104900000000 ] - [ -0.0005856500000000, 0.0000000000000000, -0.0000173400000000 ] - [ 0.0001007500000000, 0.0000000000000000, -0.0000010300000000 ] - [ 0.0000532100000000, 0.0000000000000000, 0.0000371500000000 ] - [ 0.0063139400000000, 0.0000000000000000, -0.0016960600000000 ] - [ 0.0000300200000000, -0.0000053300000000, -0.0001644100000000 ] - [ 0.0003074200000000, -0.0000055600000000, -0.0002503100000000 ] - [ -0.0001463000000000, -0.0000568900000000, 0.0000973900000000 ] - [ 0.0010929300000000, -0.0006264600000000, 0.0007782300000000 ] - [ 0.0001002600000000, 0.0000000000000000, 0.0001004600000000 ] - [ -0.0017747200000000, 0.0000000000000000, -0.0006646800000000 ] - [ 0.0000942900000000, 0.0006744000000000, -0.0002893500000000 ] - [ -0.0000156600000000, 0.0002301500000000, -0.0004913600000000 ] - [ -0.0000367600000000, 0.0000000000000000, 0.0000493600000000 ] - [ -0.0000424400000000, 0.0000000000000000, -0.0000274700000000 ] - [ 0.0001234700000000, 0.0000000000000000, 0.0005896400000000 ] - [ 0.0004520200000000, 0.0000000000000000, 0.0005123700000000 ] - [ -0.0000703400000000, -0.0000109500000000, -0.0001072600000000 ] - [ -0.0051940600000000, 0.0016364400000000, -0.0009104900000000 ] - [ -0.0029661900000000, 0.0000000000000000, 0.0040825000000000 ] - [ -0.0001666000000000, 0.0000000000000000, 0.0001584000000000 ] - [ 0.0012433200000000, 0.0000000000000000, 0.0010417800000000 ] - [ -0.0000893200000000, 0.0000000000000000, -0.0000116500000000 ] - [ -0.0033743500000000, 0.0000000000000000, 0.0047049300000000 ] - [ -0.0001563400000000, 0.0000000000000000, -0.0001897800000000 ] - [ 0.0011673800000000, 0.0000000000000000, 0.0005274100000000 ] - [ 0.0000292700000000, 0.0000000000000000, -0.0001740500000000 ] - [ -0.0000069000000000, 0.0000000000000000, -0.0000192000000000 ] - [ -0.0005019900000000, 0.0000000000000000, 0.0008712800000000 ] - [ 0.0000412500000000, 0.0000000000000000, 0.0001952000000000 ] - [ -0.0000180700000000, 0.0000000000000000, 0.0006107700000000 ] - [ 0.0000392100000000, 0.0000000000000000, -0.0003484800000000 ] - [ -0.0003098600000000, 0.0000000000000000, -0.0002589800000000 ] - [ 0.0000494100000000, 0.0000000000000000, -0.0001204200000000 ] - [ -0.0003694800000000, 0.0000000000000000, -0.0005548600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000916400000000, 0.0000000000000000, -0.0008590100000000 ] - [ 0.0001219600000000, 0.0000000000000000, -0.0009912800000000 ] - [ 0.0005189100000000, 0.0000000000000000, 0.0007288300000000 ] - [ -0.0000370700000000, 0.0000000000000000, 0.0009295500000000 ] - [ 0.0023764900000000, 0.0000000000000000, -0.0035409900000000 ] - [ -0.0000418800000000, 0.0000000000000000, -0.0009425500000000 ] - [ -0.0002233300000000, 0.0000000000000000, 0.0013942700000000 ] - [ 0.0000326500000000, 0.0000000000000000, 0.0010096800000000 ] - [ -0.0027644600000000, 0.0000000000000000, 0.1650600700000000 ] - [ 0.0000988500000000, 0.0000000000000000, 0.0000100500000000 ] - [ 0.0020498100000000, -0.0108632800000000, -0.0066425500000000 ] - [ -0.0000125500000000, 0.0002025400000000, 0.0005041000000000 ] - [ 0.0000216100000000, 0.0002461700000000, 0.0004831100000000 ] - [ -0.0019460500000000, 0.0010746100000000, -0.0005227100000000 ] - [ -0.0011228500000000, -0.0033446900000000, 0.0028653600000000 ] - [ -0.0000037700000000, -0.0002450600000000, -0.0005051000000000 ] - [ -0.0027464100000000, -0.0009569200000000, -0.0003024300000000 ] - [ 0.0000182900000000, 0.0000320700000000, 0.0001092800000000 ] - [ 0.0055190800000000, 0.0015433500000000, -0.0001207400000000 ] - [ 0.0000614100000000, 0.0000526800000000, 0.0001163500000000 ] - [ -0.0011228500000000, 0.0033446900000000, 0.0028653600000000 ] - [ -0.0000037700000000, 0.0002450600000000, -0.0005051000000000 ] - [ 0.0000216100000000, -0.0002461700000000, 0.0004831100000000 ] - [ -0.0019460500000000, -0.0010746100000000, -0.0005227100000000 ] - [ -0.0105018100000000, -0.0186638900000000, -0.0277995900000000 ] - [ 0.0000187200000000, 0.0000429700000000, -0.0000850900000000 ] - [ 0.0005699200000000, 0.0000000000000000, -0.0060506500000000 ] - [ -0.0001206900000000, 0.0000000000000000, 0.0005709700000000 ] - [ -0.0058906000000000, 0.0000000000000000, -0.0026203700000000 ] - [ -0.0000204300000000, 0.0000000000000000, -0.0001438700000000 ] - [ 0.0055190800000000, -0.0015433500000000, -0.0001207400000000 ] - [ 0.0000614100000000, -0.0000526800000000, 0.0001163500000000 ] - [ -0.0000127000000000, -0.0003396100000000, -0.0005237400000000 ] - [ 0.0002891000000000, 0.0004837800000000, -0.0018709200000000 ] - [ -0.0000768100000000, 0.0000000000000000, 0.0001334300000000 ] - [ -0.0001700400000000, 0.0000000000000000, -0.0305544900000000 ] - [ 0.0020498100000000, 0.0108632800000000, -0.0066425500000000 ] - [ -0.0000125500000000, -0.0002025400000000, 0.0005041000000000 ] - [ 0.0000770600000000, 0.0000000000000000, -0.0012437300000000 ] - [ -0.0001912600000000, 0.0000000000000000, -0.0004971900000000 ] - [ -0.0001942000000000, -0.0000488400000000, -0.0005103100000000 ] - [ -0.0000163400000000, 0.0000311600000000, -0.0001149900000000 ] - [ -0.0000547400000000, 0.0000000000000000, -0.0004460200000000 ] - [ 0.0002210000000000, 0.0000000000000000, -0.0004463600000000 ] - [ -0.0000487700000000, 0.0000000000000000, -0.0011671300000000 ] - [ 0.0000063900000000, 0.0000000000000000, 0.0000951100000000 ] - [ -0.0105018100000000, 0.0186638900000000, -0.0277995900000000 ] - [ 0.0000187200000000, -0.0000429700000000, -0.0000850900000000 ] - [ -0.0027464100000000, 0.0009569200000000, -0.0003024300000000 ] - [ 0.0000182900000000, -0.0000320700000000, 0.0001092800000000 ] - [ -0.0005092500000000, 0.0000000000000000, -0.0008086300000000 ] - [ -0.0000064200000000, 0.0000000000000000, -0.0000706800000000 ] - [ -0.0000127000000000, 0.0003396100000000, -0.0005237400000000 ] - [ 0.0002891000000000, -0.0004837800000000, -0.0018709200000000 ] - [ 0.0150112300000000, 0.0000000000000000, -0.0410383900000000 ] - [ 0.0000482300000000, 0.0000000000000000, 0.0000713000000000 ] - [ 0.0006272200000000, 0.0000000000000000, 0.0011327800000000 ] - [ -0.0001075900000000, 0.0000000000000000, 0.0004935100000000 ] - [ -0.0001942000000000, 0.0000488400000000, -0.0005103100000000 ] - [ -0.0000163400000000, -0.0000311600000000, -0.0001149900000000 ] - [ 0.0001242000000000, 0.0000000000000000, -0.0000516500000000 ] - [ 0.0001734000000000, 0.0000000000000000, -0.0000523200000000 ] - [ -0.0000003000000000, 0.0002425400000000, 0.0004962000000000 ] - [ -0.0000174700000000, 0.0003949000000000, 0.0005719200000000 ] - [ -0.0001874700000000, 0.0000188300000000, 0.0001576100000000 ] - [ 0.0000032500000000, 0.0002852800000000, 0.0005074400000000 ] - [ 0.0000097400000000, -0.0002264000000000, -0.0004911600000000 ] - [ 0.0000384700000000, -0.0000704300000000, -0.0004757700000000 ] - [ 0.0001826300000000, 0.0000069800000000, 0.0001426400000000 ] - [ -0.0010604700000000, -0.0005611600000000, -0.0005359800000000 ] - [ -0.0000132300000000, 0.0000420000000000, 0.0001096000000000 ] - [ -0.0003597500000000, -0.0002222700000000, 0.0003408200000000 ] - [ 0.0000097400000000, 0.0002264000000000, -0.0004911600000000 ] - [ 0.0000384700000000, 0.0000704300000000, -0.0004757700000000 ] - [ -0.0001874700000000, -0.0000188300000000, 0.0001576100000000 ] - [ 0.0000032500000000, -0.0002852800000000, 0.0005074400000000 ] - [ 0.0000074900000000, 0.0000574000000000, -0.0000764500000000 ] - [ -0.0002694700000000, 0.0000581700000000, 0.0000110300000000 ] - [ -0.0001167200000000, 0.0000000000000000, -0.0000143800000000 ] - [ 0.0000414300000000, 0.0000000000000000, -0.0003138100000000 ] - [ -0.0000131400000000, 0.0000000000000000, -0.0000849600000000 ] - [ 0.0000546000000000, 0.0000000000000000, 0.0000243200000000 ] - [ -0.0000132300000000, -0.0000420000000000, 0.0001096000000000 ] - [ -0.0003597500000000, 0.0002222700000000, 0.0003408200000000 ] - [ -0.0001431700000000, 0.0002410800000000, -0.0006880800000000 ] - [ -0.0000254200000000, -0.0002095800000000, -0.0004836600000000 ] - [ -0.0003968400000000, 0.0000000000000000, -0.0006834400000000 ] - [ -0.0000791000000000, 0.0000000000000000, -0.0000015500000000 ] - [ -0.0000003000000000, -0.0002425400000000, 0.0004962000000000 ] - [ -0.0000174700000000, -0.0003949000000000, 0.0005719200000000 ] - [ 0.0001828700000000, 0.0000000000000000, -0.0015141500000000 ] - [ -0.0001034300000000, 0.0000000000000000, -0.0004962500000000 ] - [ 0.0000327400000000, 0.0000524900000000, -0.0001332200000000 ] - [ 0.0051478600000000, 0.0017143700000000, 0.0006633100000000 ] - [ 0.0007778400000000, 0.0000000000000000, -0.0000075100000000 ] - [ 0.0000924700000000, 0.0000000000000000, -0.0000161200000000 ] - [ -0.0000258600000000, 0.0000000000000000, 0.0001115600000000 ] - [ -0.0062939600000000, 0.0000000000000000, 0.0018252100000000 ] - [ 0.0000074900000000, -0.0000574000000000, -0.0000764500000000 ] - [ -0.0002694700000000, -0.0000581700000000, 0.0000110300000000 ] - [ 0.0001826300000000, -0.0000069800000000, 0.0001426400000000 ] - [ -0.0010604700000000, 0.0005611600000000, -0.0005359800000000 ] - [ -0.0001299600000000, 0.0000000000000000, -0.0002491500000000 ] - [ 0.0017389900000000, 0.0000000000000000, 0.0005136200000000 ] - [ -0.0001431700000000, -0.0002410800000000, -0.0006880800000000 ] - [ -0.0000254200000000, 0.0002095800000000, -0.0004836600000000 ] - [ 0.0000091000000000, 0.0000000000000000, 0.0001010700000000 ] - [ 0.0000161800000000, 0.0000000000000000, 0.0001774400000000 ] - [ -0.0001328500000000, 0.0000000000000000, 0.0003802200000000 ] - [ -0.0004521000000000, 0.0000000000000000, 0.0004537500000000 ] - [ 0.0000327400000000, -0.0000524900000000, -0.0001332200000000 ] - [ 0.0051478600000000, -0.0017143700000000, 0.0006633100000000 ] - [ 0.0027414500000000, 0.0000000000000000, -0.0037478900000000 ] - [ -0.0000605700000000, 0.0000000000000000, 0.0001584600000000 ] - [ -0.0010151400000000, 0.0000000000000000, -0.0007161800000000 ] - [ 0.0003161300000000, 0.0000000000000000, 0.0003287100000000 ] - [ 0.0032466700000000, 0.0000000000000000, -0.0052171100000000 ] - [ -0.0000710800000000, 0.0000000000000000, -0.0001274300000000 ] - [ -0.0009699900000000, 0.0000000000000000, -0.0008596600000000 ] - [ 0.0001972400000000, 0.0000000000000000, -0.0001427100000000 ] - [ -0.0002134600000000, 0.0000000000000000, 0.0003336700000000 ] - [ 0.0002794500000000, 0.0000000000000000, -0.0005571500000000 ] - [ 0.0001852500000000, 0.0000000000000000, 0.0001220300000000 ] - [ 0.0002389700000000, 0.0000000000000000, -0.0002947400000000 ] - [ -0.0002651900000000, 0.0000000000000000, 0.0000330900000000 ] - [ 0.0000822200000000, 0.0000000000000000, -0.0000576000000000 ] - [ 0.0001770700000000, 0.0000000000000000, -0.0001960700000000 ] - [ 0.0005921400000000, 0.0000000000000000, 0.0002378700000000 ]- atom: 11 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007382200000000, -0.0007474400000000, -0.0011062300000000 ] - [ 0.0000353000000000, 0.0000066300000000, -0.0009539000000000 ] - [ 0.0005700700000000, 0.0004957700000000, -0.0007180900000000 ] - [ 0.0000047400000000, -0.0000045700000000, 0.0009216500000000 ] - [ -0.0001248500000000, -0.0003265300000000, -0.0017288900000000 ] - [ 0.0000076800000000, 0.0000051900000000, -0.0009452200000000 ] - [ 0.0002082500000000, -0.0000080600000000, 0.0011397200000000 ] - [ 0.0000236400000000, -0.0000024000000000, 0.0009225500000000 ] - [ 0.0293789900000000, -0.0122630500000000, -0.0019049400000000 ] - [ 0.0001030200000000, -0.0000377700000000, 0.0000007600000000 ] - [ -0.2048571700000000, -0.0447329500000000, -0.0384357200000000 ] - [ -0.0000040000000000, 0.0002242100000000, 0.0004899000000000 ] - [ 0.0001809300000000, 0.0002327700000000, 0.0005014200000000 ] - [ 0.0012608300000000, -0.0004043300000000, 0.0002568400000000 ] - [ 0.0052651900000000, -0.0019835800000000, -0.0009700600000000 ] - [ 0.0000344300000000, -0.0002116500000000, -0.0004883500000000 ] - [ 0.0009801700000000, -0.0009389900000000, -0.0020238300000000 ] - [ 0.0000129600000000, 0.0000321200000000, 0.0001179200000000 ] - [ -0.0017451600000000, 0.0075791400000000, 0.0005008100000000 ] - [ -0.0000335500000000, 0.0000336800000000, 0.0001127600000000 ] - [ 0.0567814000000000, -0.0023633200000000, 0.0315562100000000 ] - [ 0.0000328400000000, 0.0002208500000000, -0.0004798100000000 ] - [ 0.0000900500000000, -0.0002106500000000, 0.0006194100000000 ] - [ 0.0005157200000000, 0.0006549500000000, -0.0004096800000000 ] - [ -0.0006506900000000, 0.0014743900000000, -0.0023799300000000 ] - [ 0.0000227300000000, 0.0000321400000000, -0.0001144600000000 ] - [ 0.0074352900000000, 0.0056635900000000, 0.0011463000000000 ] - [ -0.0000946600000000, 0.0000513200000000, 0.0000159900000000 ] - [ -0.0015562200000000, 0.0066057000000000, 0.0057186500000000 ] - [ 0.0000051000000000, -0.0000081400000000, -0.0000580500000000 ] - [ 0.0319854500000000, 0.0103543900000000, -0.0147984800000000 ] - [ -0.0000011000000000, -0.0000291600000000, 0.0001130900000000 ] - [ 0.0004240400000000, -0.0003511900000000, -0.0005607400000000 ] - [ 0.0004188200000000, -0.0001778800000000, -0.0004253400000000 ] - [ -0.0000977100000000, -0.0000282400000000, 0.0000097900000000 ] - [ 0.0023180000000000, -0.0055626800000000, -0.0019448200000000 ] - [ -0.0044326300000000, -0.0030398800000000, -0.0003786100000000 ] - [ -0.0000188600000000, -0.0002176400000000, 0.0004810100000000 ] - [ 0.0009033600000000, -0.0004603200000000, -0.0005114100000000 ] - [ 0.0000081000000000, 0.0000234200000000, -0.0004675500000000 ] - [ 0.0010410900000000, -0.0025198600000000, -0.0044061100000000 ] - [ -0.0000265500000000, 0.0000287400000000, -0.0001229800000000 ] - [ -0.0000952200000000, 0.0013403200000000, 0.0003070000000000 ] - [ 0.0001159800000000, -0.0001740200000000, -0.0000010400000000 ] - [ 0.0002977900000000, 0.0003218300000000, -0.0004263600000000 ] - [ 0.0000054700000000, 0.0000005900000000, 0.0000806200000000 ] - [ 0.0101462200000000, 0.0067826400000000, -0.0005679100000000 ] - [ 0.0000083500000000, -0.0000256000000000, -0.0001251100000000 ] - [ -0.0001961400000000, -0.0017609400000000, 0.0008371200000000 ] - [ 0.0000106400000000, -0.0000325400000000, 0.0001191900000000 ] - [ -0.0028346600000000, -0.0026303400000000, 0.0003710200000000 ] - [ -0.0000190000000000, -0.0000009300000000, -0.0000754000000000 ] - [ -0.0000961600000000, 0.0002515500000000, -0.0005304400000000 ] - [ -0.0000974500000000, 0.0002089300000000, -0.0003387600000000 ] - [ 0.0107320600000000, 0.0003818500000000, 0.0034722100000000 ] - [ -0.0000232600000000, 0.0000030700000000, 0.0000874500000000 ] - [ 0.0102528400000000, 0.0115993200000000, 0.0078807500000000 ] - [ 0.0000029100000000, 0.0000115100000000, 0.0004954300000000 ] - [ 0.0012509600000000, -0.0002145200000000, -0.0005709500000000 ] - [ -0.0000255600000000, -0.0000291900000000, -0.0001216900000000 ] - [ 0.0001534300000000, 0.0000046400000000, 0.0000067700000000 ] - [ 0.0000850400000000, 0.0000056000000000, -0.0000120200000000 ] - [ -0.0000493100000000, 0.0001521800000000, 0.0005038200000000 ] - [ -0.0000490200000000, 0.0002159600000000, 0.0005040800000000 ] - [ -0.0001044800000000, 0.0003537800000000, -0.0002429100000000 ] - [ 0.0000178500000000, 0.0002179200000000, 0.0004867600000000 ] - [ 0.0000213700000000, -0.0001973100000000, -0.0004883600000000 ] - [ -0.0000121700000000, -0.0003653200000000, -0.0005120200000000 ] - [ 0.0000432300000000, 0.0001229700000000, 0.0002207200000000 ] - [ -0.0000097400000000, -0.0003170400000000, -0.0000024900000000 ] - [ -0.0000401800000000, 0.0000333900000000, 0.0001058100000000 ] - [ -0.0000366700000000, 0.0001181000000000, -0.0000217000000000 ] - [ 0.0000003600000000, 0.0002215600000000, -0.0004847300000000 ] - [ -0.0000920900000000, 0.0003348400000000, -0.0005058500000000 ] - [ 0.0015713800000000, 0.0003725500000000, 0.0006129300000000 ] - [ 0.0000182600000000, -0.0002185600000000, 0.0004860100000000 ] - [ -0.0000072900000000, 0.0000373400000000, -0.0001183800000000 ] - [ -0.0000381800000000, -0.0000080500000000, -0.0002236100000000 ] - [ -0.0001165800000000, 0.0000093700000000, 0.0000024600000000 ] - [ -0.0001627100000000, -0.0000151900000000, -0.0000259700000000 ] - [ -0.0000047800000000, -0.0000053600000000, -0.0000306300000000 ] - [ -0.0001892900000000, -0.0000370800000000, 0.0005598000000000 ] - [ -0.0000407400000000, -0.0000483100000000, 0.0000951600000000 ] - [ -0.0001021000000000, -0.0000393700000000, 0.0001553700000000 ] - [ 0.0000487000000000, 0.0002687000000000, -0.0009214700000000 ] - [ -0.0000213500000000, -0.0002236300000000, -0.0004897300000000 ] - [ 0.0001584900000000, 0.0005229200000000, -0.0002067300000000 ] - [ -0.0000846500000000, 0.0000019000000000, -0.0000089200000000 ] - [ -0.0000279600000000, -0.0001771000000000, 0.0004766200000000 ] - [ -0.0000278300000000, -0.0002283000000000, 0.0005072400000000 ] - [ -0.0011494700000000, -0.0011970600000000, 0.0010572800000000 ] - [ 0.0000414600000000, -0.0000042200000000, -0.0004815600000000 ] - [ 0.0000521700000000, 0.0001224200000000, -0.0002232000000000 ] - [ 0.0007870100000000, -0.0001568200000000, 0.0004832800000000 ] - [ 0.0001769100000000, -0.0006293100000000, -0.0001282200000000 ] - [ 0.0000987900000000, 0.0000003700000000, -0.0000136400000000 ] - [ -0.0000280600000000, -0.0000031100000000, 0.0000908700000000 ] - [ -0.0005747400000000, 0.0001969600000000, 0.0000449100000000 ] - [ -0.0000088700000000, -0.0000754200000000, -0.0000767400000000 ] - [ -0.0000060900000000, 0.0000200400000000, -0.0002374700000000 ] - [ -0.0000799300000000, -0.0000984800000000, 0.0001948700000000 ] - [ 0.0000080900000000, -0.0000174600000000, -0.0000983700000000 ] - [ -0.0000231100000000, 0.0001419100000000, -0.0001241300000000 ] - [ -0.0000560500000000, -0.0003296600000000, -0.0001435900000000 ] - [ 0.0006873100000000, 0.0011715600000000, -0.0012397200000000 ] - [ -0.0000196500000000, 0.0002245500000000, -0.0004891000000000 ] - [ -0.0000610200000000, 0.0000181200000000, 0.0000783500000000 ] - [ -0.0000261700000000, -0.0000076200000000, 0.0001227800000000 ] - [ 0.0002418700000000, 0.0002419700000000, 0.0007317200000000 ] - [ 0.0000481300000000, -0.0000042400000000, 0.0004752500000000 ] - [ -0.0000655000000000, -0.0000669400000000, -0.0001640300000000 ] - [ -0.0006620400000000, -0.0000702700000000, 0.0000935700000000 ] - [ 0.0361017800000000, 0.0363445900000000, 0.0190141200000000 ] - [ -0.0001164700000000, -0.0000006700000000, 0.0001700800000000 ] - [ 0.0017755500000000, -0.0013048600000000, 0.0008357500000000 ] - [ 0.0000937700000000, -0.0000031900000000, 0.0001657900000000 ] - [ 0.0018874200000000, -0.0025736000000000, 0.0022601100000000 ] - [ -0.0001361200000000, 0.0000006900000000, -0.0001591500000000 ] - [ 0.0044098900000000, -0.0023003500000000, 0.0014111500000000 ] - [ 0.0001066900000000, 0.0000210800000000, -0.0001506200000000 ] - [ 0.0000069000000000, 0.0000211700000000, -0.0000742700000000 ] - [ -0.0001277800000000, 0.0000264200000000, 0.0000818200000000 ] - [ 0.0001145800000000, 0.0000181200000000, 0.0001156300000000 ] - [ -0.0013201300000000, -0.0039392400000000, -0.0021473600000000 ] - [ -0.0002824500000000, -0.0001175700000000, -0.0003046400000000 ] - [ -0.0000679300000000, -0.0001302600000000, -0.0002334100000000 ] - [ 0.0000806800000000, 0.0000087300000000, -0.0001730600000000 ] - [ 0.0006125300000000, 0.0002163300000000, -0.0003777900000000 ]- atom: 11 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0007199900000000, 0.0007434300000000, -0.0007693300000000 ] - [ -0.0000324300000000, -0.0000071800000000, -0.0009147400000000 ] - [ -0.0005795400000000, -0.0005015900000000, 0.0025891800000000 ] - [ -0.0000027200000000, 0.0000049800000000, 0.0009481100000000 ] - [ 0.0001194600000000, 0.0003269800000000, -0.0001418300000000 ] - [ -0.0000046500000000, -0.0000056000000000, -0.0009253300000000 ] - [ -0.0002068300000000, 0.0000048400000000, 0.0007376500000000 ] - [ -0.0000216300000000, 0.0000028200000000, 0.0009480200000000 ] - [ -0.0297189900000000, 0.0130965300000000, 0.0022262100000000 ] - [ 0.0000914600000000, 0.0000383600000000, 0.0000166200000000 ] - [ 0.1996051000000000, 0.0442419500000000, 0.0385121100000000 ] - [ -0.0000367800000000, 0.0002166500000000, 0.0004854000000000 ] - [ -0.0001406900000000, 0.0002076300000000, 0.0004734300000000 ] - [ -0.0012485800000000, 0.0008164100000000, 0.0007086400000000 ] - [ -0.0052290600000000, 0.0015140100000000, -0.0000048300000000 ] - [ 0.0000057600000000, -0.0002282000000000, -0.0004864600000000 ] - [ -0.0009345900000000, 0.0010080600000000, 0.0022424800000000 ] - [ 0.0000237800000000, 0.0000309900000000, 0.0001228300000000 ] - [ 0.0017504000000000, -0.0074767700000000, -0.0002644000000000 ] - [ -0.0000047600000000, 0.0000292400000000, 0.0001282200000000 ] - [ -0.0536445400000000, 0.0029085900000000, -0.0306019200000000 ] - [ 0.0000078300000000, 0.0002183000000000, -0.0004951000000000 ] - [ -0.0000479700000000, -0.0002273900000000, 0.0003555900000000 ] - [ -0.0004785500000000, -0.0010787400000000, 0.0013694200000000 ] - [ 0.0006690400000000, -0.0014780100000000, 0.0021583600000000 ] - [ 0.0000139900000000, 0.0000307500000000, -0.0001268600000000 ] - [ -0.0074250200000000, -0.0055273300000000, -0.0011187600000000 ] - [ -0.0000978000000000, -0.0000502200000000, -0.0000324500000000 ] - [ 0.0016181800000000, -0.0065660700000000, -0.0058434900000000 ] - [ 0.0000222000000000, 0.0000085800000000, -0.0000920700000000 ] - [ -0.0301250600000000, -0.0095776100000000, 0.0138999600000000 ] - [ -0.0000372100000000, -0.0000339300000000, 0.0001275800000000 ] - [ -0.0004619700000000, -0.0000894600000000, -0.0004126800000000 ] - [ -0.0004670700000000, -0.0002609700000000, -0.0005502900000000 ] - [ -0.0000961300000000, 0.0000283000000000, 0.0000075900000000 ] - [ -0.0025997600000000, 0.0056339900000000, 0.0019826000000000 ] - [ 0.0043220800000000, 0.0026093600000000, 0.0013371900000000 ] - [ -0.0000220000000000, -0.0002236900000000, 0.0004946200000000 ] - [ -0.0008894800000000, 0.0004723800000000, -0.0004616900000000 ] - [ -0.0000011800000000, -0.0000241800000000, -0.0005006200000000 ] - [ -0.0010879900000000, 0.0025832700000000, 0.0041734300000000 ] - [ -0.0000114200000000, 0.0000343800000000, -0.0001174000000000 ] - [ 0.0003015900000000, -0.0013283100000000, -0.0003180200000000 ] - [ 0.0000768100000000, 0.0001716000000000, -0.0000170700000000 ] - [ -0.0002717900000000, -0.0003167400000000, 0.0005725700000000 ] - [ 0.0000220600000000, -0.0000005100000000, 0.0000684400000000 ] - [ -0.0100734300000000, -0.0069607400000000, -0.0000791600000000 ] - [ 0.0000284400000000, -0.0000373900000000, -0.0001157200000000 ] - [ 0.0002393800000000, 0.0016939700000000, -0.0005858300000000 ] - [ 0.0000259800000000, -0.0000304900000000, 0.0001215500000000 ] - [ 0.0027652400000000, 0.0026757400000000, -0.0004710700000000 ] - [ -0.0000087200000000, 0.0000008700000000, -0.0000755300000000 ] - [ 0.0000573500000000, 0.0001918400000000, -0.0004454400000000 ] - [ 0.0000561500000000, 0.0002399800000000, -0.0006399300000000 ] - [ -0.0106203200000000, -0.0008022000000000, -0.0030182900000000 ] - [ -0.0000043000000000, -0.0000029100000000, 0.0000638200000000 ] - [ -0.0100473700000000, -0.0116533400000000, -0.0069321700000000 ] - [ 0.0000033100000000, -0.0000117900000000, 0.0004724400000000 ] - [ -0.0012876300000000, 0.0001504400000000, 0.0003391800000000 ] - [ -0.0000124500000000, -0.0000339600000000, -0.0001185600000000 ] - [ 0.0000411700000000, -0.0000048400000000, 0.0000120700000000 ] - [ 0.0001094900000000, -0.0000061000000000, 0.0000288600000000 ] - [ 0.0000082600000000, 0.0002886200000000, 0.0004713300000000 ] - [ 0.0000085300000000, 0.0002227900000000, 0.0004712800000000 ] - [ 0.0001374000000000, 0.0000818600000000, 0.0012101100000000 ] - [ 0.0000230000000000, 0.0002216800000000, 0.0004880500000000 ] - [ 0.0000193000000000, -0.0002421300000000, -0.0004862300000000 ] - [ 0.0000517200000000, -0.0000761800000000, -0.0004634800000000 ] - [ -0.0000084700000000, -0.0000610000000000, 0.0000193600000000 ] - [ 0.0000460600000000, 0.0003824000000000, 0.0002440300000000 ] - [ 0.0000020700000000, 0.0000295000000000, 0.0001347200000000 ] - [ 0.0000005700000000, -0.0000551400000000, 0.0002623500000000 ] - [ 0.0000404500000000, 0.0002176500000000, -0.0004901100000000 ] - [ 0.0001338300000000, 0.0001106800000000, -0.0004683100000000 ] - [ -0.0015146800000000, -0.0008118600000000, 0.0003605100000000 ] - [ 0.0000226600000000, -0.0002210600000000, 0.0004889300000000 ] - [ 0.0000438600000000, 0.0000262500000000, -0.0001217800000000 ] - [ 0.0000767400000000, 0.0000703100000000, -0.0000173800000000 ] - [ -0.0000765700000000, -0.0000092900000000, -0.0000193600000000 ] - [ -0.0000338800000000, 0.0000156600000000, 0.0000103600000000 ] - [ 0.0000319700000000, 0.0000056000000000, -0.0001190700000000 ] - [ 0.0002221700000000, 0.0000292400000000, -0.0006930400000000 ] - [ 0.0000027000000000, -0.0000148800000000, 0.0001452100000000 ] - [ 0.0000664900000000, -0.0000252600000000, 0.0000833200000000 ] - [ -0.0000820500000000, -0.0007031400000000, -0.0000374600000000 ] - [ -0.0000193800000000, -0.0002171300000000, -0.0004856300000000 ] - [ -0.0003400000000000, -0.0005186800000000, 0.0002147000000000 ] - [ -0.0001083700000000, -0.0000019700000000, 0.0000256400000000 ] - [ -0.0000132000000000, -0.0002635700000000, 0.0004988600000000 ] - [ -0.0000130800000000, -0.0002116800000000, 0.0004684300000000 ] - [ 0.0011132500000000, 0.0012144500000000, -0.0020231500000000 ] - [ -0.0000351100000000, 0.0000043500000000, -0.0004862500000000 ] - [ -0.0000887900000000, -0.0000586800000000, -0.0000161900000000 ] - [ -0.0008341800000000, 0.0002237400000000, -0.0007216300000000 ] - [ 0.0000123600000000, 0.0006221900000000, 0.0001094900000000 ] - [ 0.0000950300000000, -0.0000004800000000, -0.0000037900000000 ] - [ 0.0000560200000000, 0.0000025800000000, 0.0000585100000000 ] - [ 0.0006096700000000, -0.0001994100000000, 0.0001191600000000 ] - [ 0.0000457800000000, 0.0000128200000000, -0.0001637300000000 ] - [ 0.0000421900000000, -0.0000833700000000, -0.0000039900000000 ] - [ 0.0001163800000000, 0.0000355900000000, 0.0000465000000000 ] - [ 0.0000282200000000, -0.0000432200000000, 0.0003456600000000 ] - [ -0.0000052000000000, -0.0001425300000000, -0.0000287900000000 ] - [ 0.0000282600000000, 0.0003312200000000, -0.0000082100000000 ] - [ -0.0007302600000000, -0.0007335400000000, 0.0002579800000000 ] - [ -0.0000212800000000, 0.0002162600000000, -0.0004862300000000 ] - [ 0.0000336300000000, -0.0000189000000000, 0.0000729500000000 ] - [ -0.0000013800000000, 0.0000075100000000, 0.0000260700000000 ] - [ -0.0002270500000000, -0.0002416300000000, 0.0002345200000000 ] - [ -0.0000429100000000, 0.0000042400000000, 0.0004919100000000 ] - [ 0.0000276900000000, 0.0000039600000000, -0.0000764400000000 ] - [ 0.0006349000000000, 0.0000074000000000, -0.0003412400000000 ] - [ -0.0359769000000000, -0.0368471800000000, -0.0189628500000000 ] - [ -0.0001141200000000, 0.0000007300000000, 0.0001471800000000 ] - [ -0.0015539700000000, 0.0012976400000000, -0.0005195000000000 ] - [ 0.0001305500000000, 0.0000031500000000, 0.0001506100000000 ] - [ -0.0020826000000000, 0.0025518900000000, -0.0025654200000000 ] - [ -0.0000945100000000, -0.0000007200000000, -0.0001581200000000 ] - [ -0.0041756500000000, 0.0022331800000000, -0.0017115200000000 ] - [ 0.0001176400000000, -0.0000214600000000, -0.0001660400000000 ] - [ -0.0002369000000000, -0.0000216600000000, 0.0003922400000000 ] - [ -0.0001016100000000, -0.0000258100000000, 0.0002359900000000 ] - [ 0.0001090600000000, -0.0000179200000000, 0.0002009000000000 ] - [ 0.0014561000000000, 0.0040033700000000, 0.0024962400000000 ] - [ 0.0000521700000000, 0.0001246400000000, -0.0000146000000000 ] - [ -0.0001607100000000, 0.0001307800000000, -0.0000825200000000 ] - [ 0.0001432800000000, -0.0000086000000000, -0.0001441700000000 ] - [ -0.0003729800000000, -0.0002248200000000, 0.0000559400000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000474100000000, -0.0006599500000000, -0.0009287100000000 ] - [ 0.0003018500000000, 0.0000010700000000, -0.0009411200000000 ] - [ 0.0001604400000000, -0.0001619900000000, -0.0008932700000000 ] - [ 0.0002479100000000, 0.0000057000000000, 0.0009473900000000 ] - [ -0.0009285400000000, 0.0003904700000000, -0.0001884500000000 ] - [ 0.0002412500000000, -0.0000064900000000, -0.0009209000000000 ] - [ -0.0000674900000000, 0.0006321400000000, 0.0006670800000000 ] - [ 0.0002942200000000, -0.0000014400000000, 0.0009244800000000 ] - [ -0.0113745500000000, 0.0334015600000000, 0.0114274100000000 ] - [ 0.0001423900000000, -0.0000134700000000, 0.0000259400000000 ] - [ -0.0425366400000000, -0.2945213200000000, -0.0333112700000000 ] - [ -0.0000167500000000, 0.0002974200000000, 0.0005130900000000 ] - [ 0.0000079600000000, -0.0000566600000000, 0.0004855700000000 ] - [ 0.0006286400000000, -0.0026864300000000, -0.0000686000000000 ] - [ -0.0017097100000000, -0.0008116300000000, -0.0018112500000000 ] - [ 0.0000286700000000, -0.0001149100000000, -0.0004609700000000 ] - [ -0.0004183100000000, -0.0042341100000000, -0.0028889700000000 ] - [ -0.0000558200000000, 0.0000315500000000, 0.0001352800000000 ] - [ 0.0058672300000000, 0.0060500900000000, -0.0010611100000000 ] - [ -0.0000866900000000, 0.0000368800000000, 0.0000950700000000 ] - [ 0.0024838400000000, 0.0126201200000000, -0.0012361600000000 ] - [ 0.0000190900000000, 0.0001267700000000, -0.0004605200000000 ] - [ 0.0000290500000000, -0.0001962700000000, 0.0004035800000000 ] - [ 0.0008844400000000, 0.0023446500000000, -0.0006759400000000 ] - [ 0.0043172400000000, 0.0043883400000000, 0.0069287400000000 ] - [ -0.0000568100000000, 0.0000417200000000, -0.0001234000000000 ] - [ 0.0012891800000000, 0.0018432200000000, 0.0031117400000000 ] - [ -0.0000414100000000, -0.0000087100000000, 0.0000167500000000 ] - [ 0.0041934400000000, 0.0034033600000000, 0.0033362000000000 ] - [ 0.0000205900000000, -0.0000088800000000, 0.0000351300000000 ] - [ 0.0075653500000000, 0.0132229900000000, -0.0009379600000000 ] - [ -0.0000873300000000, -0.0000372900000000, 0.0001004400000000 ] - [ -0.0000618700000000, -0.0004194300000000, -0.0007362500000000 ] - [ 0.0001076800000000, -0.0004206800000000, -0.0006389800000000 ] - [ -0.0000223900000000, -0.0000134100000000, -0.0000183900000000 ] - [ -0.0017982200000000, -0.0014061400000000, -0.0008529300000000 ] - [ 0.0028234500000000, 0.0277885300000000, 0.0010109900000000 ] - [ -0.0000235500000000, -0.0002925000000000, 0.0005044200000000 ] - [ 0.0016756100000000, 0.0008049000000000, -0.0014070400000000 ] - [ 0.0006616500000000, -0.0000048800000000, -0.0004756800000000 ] - [ -0.0020767600000000, -0.0013564200000000, -0.0007195700000000 ] - [ -0.0000921400000000, 0.0000253200000000, -0.0001064900000000 ] - [ -0.0002512800000000, -0.0002414800000000, -0.0007133400000000 ] - [ 0.0004809500000000, 0.0000751400000000, 0.0001105400000000 ] - [ 0.0000251700000000, 0.0002433800000000, 0.0014759400000000 ] - [ -0.0000088000000000, -0.0000003700000000, -0.0000063300000000 ] - [ 0.0048943100000000, 0.0255771400000000, 0.0133104300000000 ] - [ -0.0000493900000000, -0.0000443800000000, -0.0001336700000000 ] - [ 0.0001467300000000, 0.0006238400000000, -0.0012031400000000 ] - [ -0.0000551400000000, -0.0000292800000000, 0.0001359500000000 ] - [ -0.0019155100000000, 0.0026180800000000, 0.0130417900000000 ] - [ -0.0000213100000000, -0.0000006000000000, -0.0001760400000000 ] - [ -0.0000346700000000, 0.0005210200000000, -0.0004666900000000 ] - [ 0.0000093200000000, 0.0005225700000000, -0.0005250400000000 ] - [ -0.0001079000000000, 0.0585166200000000, -0.0347271100000000 ] - [ -0.0000227100000000, 0.0000015300000000, 0.0001563600000000 ] - [ 0.0161978000000000, 0.0042646700000000, 0.0028486800000000 ] - [ 0.0006316900000000, 0.0000007200000000, 0.0004738200000000 ] - [ 0.0007884300000000, 0.0006305600000000, -0.0007882500000000 ] - [ -0.0000930100000000, -0.0000256700000000, -0.0001056900000000 ] - [ 0.0001078500000000, 0.0000557900000000, -0.0001651400000000 ] - [ 0.0001674000000000, -0.0000029000000000, -0.0000148100000000 ] - [ -0.0000238500000000, 0.0001744400000000, 0.0004832300000000 ] - [ -0.0000883700000000, 0.0001740000000000, 0.0005348800000000 ] - [ -0.0001192800000000, 0.0000797300000000, 0.0009108400000000 ] - [ 0.0000223800000000, 0.0001516600000000, 0.0004673100000000 ] - [ 0.0000427600000000, -0.0001449100000000, -0.0004736200000000 ] - [ -0.0001239400000000, -0.0004351500000000, -0.0005698700000000 ] - [ 0.0001781800000000, 0.0000729700000000, 0.0001540000000000 ] - [ -0.0000618000000000, -0.0000282800000000, 0.0002043700000000 ] - [ -0.0000614300000000, 0.0000227400000000, 0.0001029000000000 ] - [ 0.0000319200000000, 0.0000751400000000, 0.0001110200000000 ] - [ 0.0000183800000000, 0.0001979500000000, -0.0004701200000000 ] - [ -0.0000907800000000, 0.0006366500000000, -0.0004848000000000 ] - [ 0.0006135600000000, 0.0007733200000000, -0.0002720100000000 ] - [ 0.0000217800000000, -0.0001527800000000, 0.0004650800000000 ] - [ -0.0000202600000000, -0.0000716300000000, -0.0002613700000000 ] - [ -0.0000021700000000, -0.0001143800000000, -0.0003476200000000 ] - [ -0.0000182100000000, -0.0000020100000000, -0.0000020900000000 ] - [ -0.0001744300000000, -0.0000136400000000, -0.0001589100000000 ] - [ 0.0000258200000000, -0.0000064700000000, -0.0000150600000000 ] - [ 0.0004796600000000, -0.0003354300000000, 0.0025840800000000 ] - [ -0.0000801900000000, -0.0000027600000000, 0.0001092600000000 ] - [ -0.0000357200000000, -0.0001060000000000, 0.0001070900000000 ] - [ -0.0005083100000000, 0.0008650000000000, -0.0013549700000000 ] - [ -0.0000172400000000, -0.0002977200000000, -0.0005106100000000 ] - [ 0.0003736700000000, 0.0003694400000000, 0.0002067500000000 ] - [ -0.0000348100000000, 0.0000030700000000, -0.0000567700000000 ] - [ -0.0000121400000000, -0.0002307300000000, 0.0004644800000000 ] - [ -0.0000632300000000, -0.0002307100000000, 0.0005262900000000 ] - [ -0.0025377300000000, 0.0005245600000000, -0.0000624800000000 ] - [ 0.0005997000000000, -0.0000043500000000, -0.0004923700000000 ] - [ -0.0002026400000000, 0.0000179600000000, -0.0001443600000000 ] - [ 0.0006579300000000, 0.0002659400000000, 0.0000921300000000 ] - [ 0.0001477700000000, 0.0003224400000000, -0.0004662700000000 ] - [ 0.0001306100000000, 0.0000007400000000, -0.0000188700000000 ] - [ -0.0000014400000000, 0.0000817400000000, -0.0000747500000000 ] - [ 0.0003118700000000, 0.0001520300000000, 0.0003238000000000 ] - [ -0.0000364000000000, -0.0000117900000000, -0.0001526900000000 ] - [ -0.0000498500000000, 0.0000897800000000, -0.0003890200000000 ] - [ -0.0001204000000000, 0.0000293500000000, 0.0001499900000000 ] - [ 0.0000650500000000, -0.0000130600000000, 0.0002136900000000 ] - [ -0.0001267800000000, -0.0001262000000000, 0.0001047000000000 ] - [ -0.0000231400000000, -0.0000905100000000, 0.0000157000000000 ] - [ 0.0009298800000000, 0.0007614200000000, -0.0006161500000000 ] - [ -0.0000164200000000, 0.0002973200000000, -0.0005086700000000 ] - [ 0.0001630700000000, 0.0000817400000000, 0.0004901200000000 ] - [ -0.0000794100000000, 0.0000201200000000, 0.0000424900000000 ] - [ -0.0006400600000000, -0.0002383800000000, 0.0004693700000000 ] - [ 0.0006311100000000, 0.0000131000000000, 0.0004696000000000 ] - [ -0.0000648500000000, -0.0000562300000000, -0.0000795800000000 ] - [ 0.0001335400000000, -0.0002217800000000, -0.0000045900000000 ] - [ 0.0229098600000000, 0.0984123800000000, 0.0322389900000000 ] - [ -0.0004358000000000, -0.0000001000000000, 0.0001997800000000 ] - [ 0.0006820800000000, 0.0005233500000000, -0.0001185100000000 ] - [ -0.0002076700000000, -0.0000004900000000, 0.0001333200000000 ] - [ 0.0010906500000000, -0.0008700000000000, 0.0013585100000000 ] - [ -0.0004264900000000, 0.0000007800000000, -0.0001914400000000 ] - [ -0.0081955400000000, 0.0046666900000000, -0.0056768000000000 ] - [ -0.0002183000000000, 0.0000130100000000, -0.0001248300000000 ] - [ 0.0000251600000000, 0.0001544800000000, 0.0000944000000000 ] - [ -0.0004287200000000, 0.0000383000000000, 0.0000292500000000 ] - [ -0.0001932200000000, 0.0000120900000000, 0.0001453300000000 ] - [ -0.0074343600000000, 0.0015923300000000, -0.0001960400000000 ] - [ -0.0011670000000000, -0.0008855000000000, 0.0002482900000000 ] - [ -0.0003398500000000, -0.0000460000000000, -0.0002645300000000 ] - [ -0.0001912500000000, -0.0000100000000000, -0.0000957500000000 ] - [ 0.0010083400000000, -0.0002509500000000, -0.0009291200000000 ]- atom: 11 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000492100000000, 0.0006587600000000, -0.0009379800000000 ] - [ -0.0003012900000000, -0.0000018100000000, -0.0009282500000000 ] - [ -0.0001688300000000, 0.0001672400000000, 0.0027653500000000 ] - [ -0.0002484000000000, -0.0000053200000000, 0.0009210900000000 ] - [ 0.0009309200000000, -0.0003898700000000, -0.0016852600000000 ] - [ -0.0002407300000000, 0.0000060000000000, -0.0009502700000000 ] - [ 0.0000647500000000, -0.0006282300000000, 0.0012065000000000 ] - [ -0.0002946500000000, 0.0000019000000000, 0.0009460800000000 ] - [ 0.0104578300000000, -0.0319153000000000, -0.0108395600000000 ] - [ 0.0000509800000000, 0.0000136300000000, -0.0000086000000000 ] - [ 0.0464556100000000, 0.2964189800000000, 0.0389226500000000 ] - [ -0.0000244600000000, 0.0001425500000000, 0.0004619100000000 ] - [ 0.0000334200000000, 0.0004984600000000, 0.0004890900000000 ] - [ -0.0005921700000000, 0.0031327500000000, 0.0010432500000000 ] - [ 0.0017875400000000, 0.0003407400000000, 0.0008502400000000 ] - [ 0.0000121700000000, -0.0003250100000000, -0.0005137900000000 ] - [ 0.0004511600000000, 0.0042917700000000, 0.0031432400000000 ] - [ 0.0000931300000000, 0.0000314900000000, 0.0001053300000000 ] - [ -0.0058665000000000, -0.0058402700000000, 0.0012527400000000 ] - [ 0.0000495300000000, 0.0000261800000000, 0.0001456800000000 ] - [ -0.0027899700000000, -0.0122468700000000, -0.0000132200000000 ] - [ 0.0000217900000000, 0.0003129900000000, -0.0005144400000000 ] - [ 0.0000127000000000, -0.0002446000000000, 0.0005710500000000 ] - [ -0.0008492500000000, -0.0027894800000000, 0.0016437100000000 ] - [ -0.0043350100000000, -0.0041644600000000, -0.0070941400000000 ] - [ 0.0000941600000000, 0.0000211700000000, -0.0001174500000000 ] - [ -0.0014681900000000, -0.0018439800000000, -0.0031451400000000 ] - [ -0.0001519300000000, 0.0000081200000000, -0.0000337800000000 ] - [ -0.0041527100000000, -0.0034622200000000, -0.0034909000000000 ] - [ 0.0000071700000000, 0.0000090200000000, -0.0001856400000000 ] - [ -0.0076507000000000, -0.0133596700000000, 0.0011178900000000 ] - [ 0.0000499600000000, -0.0000258700000000, 0.0001403000000000 ] - [ 0.0000209500000000, -0.0000173900000000, -0.0002364600000000 ] - [ -0.0001541900000000, -0.0000186700000000, -0.0003388100000000 ] - [ -0.0001711000000000, 0.0000135000000000, 0.0000351700000000 ] - [ 0.0015991900000000, 0.0014207700000000, 0.0008588100000000 ] - [ -0.0028254700000000, -0.0281834400000000, -0.0000211700000000 ] - [ -0.0000176000000000, -0.0001476800000000, 0.0004706200000000 ] - [ -0.0016789300000000, -0.0008040000000000, 0.0004453600000000 ] - [ -0.0006601800000000, 0.0000041600000000, -0.0004926400000000 ] - [ 0.0020156700000000, 0.0014523000000000, 0.0004997000000000 ] - [ 0.0000550400000000, 0.0000378000000000, -0.0001339500000000 ] - [ 0.0004433500000000, 0.0002387400000000, 0.0006920600000000 ] - [ -0.0002848000000000, -0.0000733100000000, -0.0001288100000000 ] - [ 0.0000216000000000, -0.0002463200000000, -0.0013264300000000 ] - [ 0.0000366000000000, 0.0000004200000000, 0.0001561900000000 ] - [ -0.0050337300000000, -0.0257749500000000, -0.0136021600000000 ] - [ 0.0000867600000000, -0.0000185900000000, -0.0001071100000000 ] - [ -0.0000985800000000, -0.0006712900000000, 0.0014544900000000 ] - [ 0.0000923400000000, -0.0000337100000000, 0.0001046300000000 ] - [ 0.0019029600000000, -0.0025742700000000, -0.0132178700000000 ] - [ -0.0000064300000000, 0.0000005100000000, 0.0000262500000000 ] - [ -0.0000039000000000, -0.0000841300000000, -0.0005076600000000 ] - [ -0.0000505200000000, -0.0000825300000000, -0.0004512900000000 ] - [ 0.0000409000000000, -0.0560725600000000, 0.0329033800000000 ] - [ -0.0000049600000000, -0.0000014600000000, -0.0000061700000000 ] - [ -0.0160367400000000, -0.0042719400000000, -0.0019023600000000 ] - [ -0.0006318800000000, -0.0000008000000000, 0.0004942100000000 ] - [ -0.0008316300000000, -0.0006852200000000, 0.0005621500000000 ] - [ 0.0000558200000000, -0.0000374500000000, -0.0001346700000000 ] - [ 0.0000861600000000, -0.0000560300000000, 0.0001838100000000 ] - [ 0.0000262400000000, 0.0000023400000000, 0.0000317800000000 ] - [ -0.0000173600000000, 0.0002665500000000, 0.0004915100000000 ] - [ 0.0000478500000000, 0.0002662800000000, 0.0004396900000000 ] - [ 0.0001527300000000, 0.0003592900000000, 0.0000669100000000 ] - [ 0.0000187400000000, 0.0002885700000000, 0.0005076700000000 ] - [ -0.0000017600000000, -0.0002948900000000, -0.0005010500000000 ] - [ 0.0001655600000000, -0.0000026600000000, -0.0004039800000000 ] - [ -0.0001413500000000, -0.0000095400000000, 0.0000854200000000 ] - [ 0.0000962800000000, 0.0000951700000000, 0.0000365400000000 ] - [ 0.0000238200000000, 0.0000402100000000, 0.0001379200000000 ] - [ -0.0000685400000000, -0.0000111300000000, 0.0001287700000000 ] - [ 0.0000226500000000, 0.0002418000000000, -0.0005046800000000 ] - [ 0.0001336900000000, -0.0001961800000000, -0.0004881100000000 ] - [ -0.0005706600000000, -0.0012145100000000, 0.0012364500000000 ] - [ 0.0000193800000000, -0.0002875100000000, 0.0005100100000000 ] - [ 0.0000577900000000, 0.0001352600000000, 0.0000216100000000 ] - [ 0.0000400700000000, 0.0001772700000000, 0.0001093600000000 ] - [ -0.0001753800000000, 0.0000020400000000, -0.0000148300000000 ] - [ -0.0000221600000000, 0.0000145300000000, 0.0001418000000000 ] - [ 0.0000017900000000, 0.0000066600000000, -0.0001352900000000 ] - [ -0.0004515800000000, 0.0003295200000000, -0.0027424300000000 ] - [ 0.0000428400000000, -0.0000603000000000, 0.0001314600000000 ] - [ -0.0000008600000000, 0.0000416400000000, 0.0001321700000000 ] - [ 0.0004631900000000, -0.0012924900000000, 0.0004108300000000 ] - [ -0.0000238400000000, -0.0001421000000000, -0.0004644100000000 ] - [ -0.0005657900000000, -0.0003609500000000, -0.0001969900000000 ] - [ -0.0001585500000000, -0.0000030800000000, 0.0000740000000000 ] - [ -0.0000290400000000, -0.0002100400000000, 0.0005106400000000 ] - [ 0.0000230400000000, -0.0002101500000000, 0.0004484200000000 ] - [ 0.0025179900000000, -0.0005160700000000, -0.0008856600000000 ] - [ -0.0005997800000000, 0.0000045000000000, -0.0004752800000000 ] - [ 0.0001653200000000, 0.0000454100000000, -0.0000963200000000 ] - [ -0.0006961700000000, -0.0001978900000000, -0.0003340300000000 ] - [ 0.0000283900000000, -0.0003269800000000, 0.0004499200000000 ] - [ 0.0000627400000000, -0.0000008900000000, 0.0000016700000000 ] - [ 0.0000302800000000, -0.0000820100000000, 0.0002257900000000 ] - [ -0.0002744900000000, -0.0001521600000000, -0.0001642900000000 ] - [ 0.0000740300000000, -0.0000513900000000, -0.0000870400000000 ] - [ 0.0000859900000000, -0.0001537000000000, 0.0001505100000000 ] - [ 0.0001577800000000, -0.0000931000000000, 0.0000898900000000 ] - [ -0.0000279100000000, -0.0000510600000000, 0.0000287200000000 ] - [ 0.0000971400000000, 0.0001259500000000, -0.0002560100000000 ] - [ -0.0000029900000000, 0.0000926500000000, -0.0001653600000000 ] - [ -0.0009754400000000, -0.0003365600000000, -0.0003708000000000 ] - [ -0.0000248600000000, 0.0001425700000000, -0.0004662800000000 ] - [ -0.0001917800000000, -0.0000824300000000, -0.0003422200000000 ] - [ 0.0000520700000000, -0.0000198200000000, 0.0001071100000000 ] - [ 0.0006505300000000, 0.0002385000000000, 0.0004944300000000 ] - [ -0.0006314600000000, -0.0000128700000000, 0.0004982100000000 ] - [ 0.0000275300000000, -0.0000069800000000, -0.0001617100000000 ] - [ -0.0001639000000000, 0.0001557800000000, -0.0002368700000000 ] - [ -0.0255910100000000, -0.1038732800000000, -0.0349329300000000 ] - [ 0.0002082800000000, 0.0000001100000000, 0.0001171800000000 ] - [ -0.0004747400000000, -0.0005257300000000, 0.0004388600000000 ] - [ 0.0004349900000000, 0.0000005300000000, 0.0001834000000000 ] - [ -0.0012970400000000, 0.0008748400000000, -0.0016567300000000 ] - [ 0.0001986400000000, -0.0000007700000000, -0.0001254500000000 ] - [ 0.0084229300000000, -0.0047415200000000, 0.0054187300000000 ] - [ 0.0004455900000000, -0.0000131000000000, -0.0001921400000000 ] - [ -0.0002546700000000, -0.0001551000000000, 0.0002251400000000 ] - [ 0.0002017000000000, -0.0000378400000000, 0.0002892200000000 ] - [ 0.0004201100000000, -0.0000120400000000, 0.0001721000000000 ] - [ 0.0076607200000000, -0.0015579500000000, 0.0005543400000000 ] - [ 0.0009478100000000, 0.0008928800000000, -0.0005706200000000 ] - [ 0.0001115800000000, 0.0000469500000000, -0.0000512300000000 ] - [ 0.0004187600000000, 0.0000100600000000, -0.0002219000000000 ] - [ -0.0007774100000000, 0.0002476700000000, 0.0005994700000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002029900000000, 0.0002505800000000, -0.0010199700000000 ] - [ 0.0000934500000000, 0.0000177800000000, -0.0009290500000000 ] - [ -0.0007330200000000, -0.0006682600000000, 0.0007565300000000 ] - [ 0.0000676300000000, -0.0000057700000000, 0.0009438800000000 ] - [ -0.0007567500000000, 0.0007483100000000, -0.0004630800000000 ] - [ 0.0000734700000000, 0.0000052700000000, -0.0009334200000000 ] - [ 0.0003592500000000, 0.0001155400000000, 0.0010691700000000 ] - [ 0.0000887000000000, -0.0000175100000000, 0.0009436500000000 ] - [ -0.0029148900000000, 0.0102179300000000, 0.0071871600000000 ] - [ 0.0001093300000000, 0.0000044500000000, -0.0000080100000000 ] - [ -0.0391424500000000, -0.0370865700000000, -0.2323764600000000 ] - [ -0.0000180600000000, 0.0002459300000000, 0.0004873000000000 ] - [ 0.0000063800000000, 0.0002182400000000, 0.0003505800000000 ] - [ 0.0002436800000000, -0.0003472600000000, -0.0007432300000000 ] - [ -0.0004730700000000, -0.0015673900000000, 0.0038800400000000 ] - [ 0.0000194500000000, -0.0001931300000000, -0.0004642100000000 ] - [ 0.0007569100000000, 0.0017021100000000, 0.0045057100000000 ] - [ -0.0000010400000000, 0.0000307200000000, 0.0001245600000000 ] - [ -0.0037413800000000, -0.0034479000000000, 0.0008776000000000 ] - [ -0.0000351900000000, 0.0000276000000000, 0.0001037400000000 ] - [ 0.0314637500000000, 0.0008988900000000, 0.0234923300000000 ] - [ 0.0000281000000000, 0.0001924700000000, -0.0004827300000000 ] - [ -0.0001115100000000, -0.0001356500000000, 0.0004985000000000 ] - [ 0.0009125200000000, 0.0009441000000000, 0.0000175600000000 ] - [ -0.0021817400000000, 0.0069413500000000, 0.0007979700000000 ] - [ -0.0000085400000000, 0.0000279700000000, -0.0001219400000000 ] - [ 0.0002654600000000, 0.0004894000000000, -0.0033644500000000 ] - [ -0.0000676600000000, 0.0000029900000000, 0.0000091100000000 ] - [ 0.0088085300000000, 0.0045689100000000, 0.0047230900000000 ] - [ 0.0000023600000000, 0.0000091000000000, -0.0000487900000000 ] - [ -0.0164479200000000, -0.0041670800000000, 0.0183782900000000 ] - [ -0.0000438400000000, -0.0000301200000000, 0.0001099700000000 ] - [ -0.0000831000000000, -0.0003709000000000, -0.0003217200000000 ] - [ 0.0000536900000000, -0.0004703600000000, -0.0003217200000000 ] - [ -0.0000875500000000, 0.0000212000000000, 0.0000130700000000 ] - [ -0.0005879500000000, -0.0011703100000000, 0.0010276400000000 ] - [ -0.0008803900000000, -0.0007240900000000, -0.0075981700000000 ] - [ -0.0000271600000000, -0.0002372600000000, 0.0004945600000000 ] - [ 0.0004329200000000, -0.0004031400000000, 0.0004907900000000 ] - [ 0.0002050600000000, -0.0000051800000000, -0.0004798000000000 ] - [ -0.0041575700000000, 0.0006479100000000, 0.0061032800000000 ] - [ -0.0000396200000000, 0.0000334000000000, -0.0001112000000000 ] - [ 0.0000419600000000, -0.0005508600000000, 0.0013754100000000 ] - [ 0.0002006300000000, -0.0000582500000000, 0.0000278200000000 ] - [ 0.0001427500000000, 0.0009799400000000, 0.0004243700000000 ] - [ 0.0000089200000000, -0.0000025400000000, 0.0000489500000000 ] - [ 0.0015891400000000, 0.0088502100000000, 0.0664816500000000 ] - [ -0.0000064000000000, -0.0000257400000000, -0.0001198800000000 ] - [ 0.0006053300000000, -0.0007922100000000, -0.0001043300000000 ] - [ -0.0000019900000000, -0.0000318200000000, 0.0001237800000000 ] - [ 0.0025016000000000, 0.0101754500000000, 0.0131137400000000 ] - [ -0.0000145100000000, 0.0000012700000000, -0.0001034900000000 ] - [ -0.0001704700000000, 0.0002572600000000, -0.0005529400000000 ] - [ 0.0000221700000000, 0.0002019600000000, -0.0005520300000000 ] - [ 0.0063744500000000, -0.0233262400000000, 0.0356678800000000 ] - [ -0.0000144600000000, -0.0000092700000000, 0.0000981000000000 ] - [ 0.0055412000000000, 0.0013127800000000, 0.0041522000000000 ] - [ 0.0001903100000000, 0.0000055200000000, 0.0004844000000000 ] - [ 0.0003880400000000, -0.0015123400000000, -0.0009106200000000 ] - [ -0.0000389000000000, -0.0000301400000000, -0.0001154200000000 ] - [ 0.0000873500000000, -0.0000232000000000, -0.0000758000000000 ] - [ 0.0001336100000000, 0.0000100400000000, -0.0000004900000000 ] - [ -0.0000042300000000, 0.0002671400000000, 0.0004953700000000 ] - [ -0.0000041400000000, 0.0002152600000000, 0.0004954000000000 ] - [ 0.0007437000000000, 0.0006424300000000, 0.0003751200000000 ] - [ 0.0000211100000000, 0.0001994500000000, 0.0004798000000000 ] - [ 0.0000192300000000, -0.0002059700000000, -0.0004716800000000 ] - [ -0.0000042500000000, -0.0003024200000000, -0.0004566600000000 ] - [ -0.0003359000000000, -0.0000288400000000, -0.0000277800000000 ] - [ 0.0001916100000000, -0.0001396700000000, 0.0001382700000000 ] - [ -0.0000122700000000, 0.0000326400000000, 0.0001020500000000 ] - [ 0.0000078000000000, 0.0000243000000000, 0.0001342800000000 ] - [ 0.0000232500000000, 0.0002023600000000, -0.0004847700000000 ] - [ 0.0000021900000000, 0.0002194900000000, -0.0004703200000000 ] - [ -0.0001025300000000, 0.0005444100000000, 0.0015191400000000 ] - [ 0.0000219400000000, -0.0001971900000000, 0.0004824400000000 ] - [ 0.0000103400000000, 0.0000340600000000, -0.0001016100000000 ] - [ -0.0000156200000000, 0.0000370900000000, -0.0001699200000000 ] - [ -0.0000799600000000, 0.0000063100000000, -0.0000049700000000 ] - [ -0.0002360900000000, 0.0000622800000000, -0.0000206600000000 ] - [ 0.0000038200000000, 0.0000000000000000, -0.0000827700000000 ] - [ 0.0001475500000000, 0.0001994700000000, 0.0005973900000000 ] - [ -0.0000344100000000, -0.0000345600000000, 0.0001002500000000 ] - [ 0.0000197200000000, -0.0001241300000000, 0.0000573700000000 ] - [ 0.0004201500000000, -0.0011001100000000, -0.0001349200000000 ] - [ -0.0000183600000000, -0.0002432900000000, -0.0004935300000000 ] - [ 0.0003632400000000, -0.0003068300000000, 0.0003330400000000 ] - [ -0.0000795400000000, 0.0000005800000000, -0.0000116400000000 ] - [ -0.0000011800000000, -0.0002586400000000, 0.0004928200000000 ] - [ -0.0000312500000000, -0.0001969300000000, 0.0004929400000000 ] - [ -0.0011576800000000, -0.0005345300000000, 0.0005658900000000 ] - [ 0.0001782400000000, 0.0000004800000000, -0.0004870500000000 ] - [ 0.0000771200000000, -0.0000567800000000, -0.0000397300000000 ] - [ -0.0003695200000000, 0.0000802100000000, -0.0000014800000000 ] - [ -0.0007504400000000, 0.0008805800000000, 0.0001857200000000 ] - [ 0.0001061300000000, -0.0000001200000000, -0.0000125600000000 ] - [ 0.0000205000000000, -0.0001095800000000, 0.0000809000000000 ] - [ -0.0001113900000000, -0.0002912700000000, 0.0002212500000000 ] - [ 0.0000157500000000, -0.0000209800000000, -0.0001304000000000 ] - [ 0.0000298700000000, 0.0000140300000000, -0.0001608700000000 ] - [ 0.0001167500000000, -0.0000631400000000, 0.0000389300000000 ] - [ -0.0001663200000000, 0.0000864200000000, 0.0001780600000000 ] - [ 0.0003203500000000, 0.0001290600000000, -0.0001264400000000 ] - [ -0.0001828500000000, 0.0001309300000000, -0.0001084200000000 ] - [ 0.0007258900000000, 0.0003310400000000, 0.0026512900000000 ] - [ -0.0000190700000000, 0.0002414500000000, -0.0004952100000000 ] - [ -0.0000201600000000, -0.0000205500000000, 0.0001546300000000 ] - [ -0.0000440700000000, -0.0000204500000000, 0.0000376800000000 ] - [ -0.0000564100000000, 0.0001356000000000, 0.0003314200000000 ] - [ 0.0001847000000000, -0.0000003800000000, 0.0004702700000000 ] - [ -0.0000752100000000, 0.0000262700000000, 0.0000268800000000 ] - [ 0.0003178600000000, 0.0000897500000000, 0.0000135400000000 ] - [ 0.0130396000000000, 0.0330629400000000, 0.0398628000000000 ] - [ -0.0002077000000000, 0.0000057000000000, 0.0001663800000000 ] - [ -0.0001998900000000, 0.0009522700000000, 0.0000246600000000 ] - [ 0.0000225700000000, 0.0000016900000000, 0.0001415200000000 ] - [ -0.0007171400000000, -0.0065247600000000, 0.0045581300000000 ] - [ -0.0002070400000000, -0.0000001600000000, -0.0001732300000000 ] - [ 0.0023133100000000, -0.0006534300000000, 0.0012344300000000 ] - [ 0.0000108900000000, 0.0000003900000000, -0.0001487500000000 ] - [ -0.0002862300000000, -0.0000096300000000, 0.0003201700000000 ] - [ -0.0001885200000000, -0.0000116700000000, 0.0001847500000000 ] - [ 0.0000150500000000, -0.0000295900000000, 0.0001767000000000 ] - [ -0.0026360300000000, 0.0000123800000000, 0.0005997400000000 ] - [ -0.0002621400000000, -0.0001881200000000, -0.0001931200000000 ] - [ -0.0001733300000000, 0.0000111500000000, -0.0001865200000000 ] - [ 0.0000223600000000, 0.0000020900000000, -0.0001389400000000 ] - [ 0.0004503200000000, 0.0000458900000000, -0.0002488900000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002096900000000, -0.0002434100000000, -0.0008489600000000 ] - [ -0.0000905100000000, -0.0000183600000000, -0.0009406300000000 ] - [ 0.0007260300000000, 0.0006692200000000, 0.0010966500000000 ] - [ -0.0000658100000000, 0.0000061400000000, 0.0009277200000000 ] - [ 0.0007530800000000, -0.0007419300000000, -0.0014049600000000 ] - [ -0.0000706800000000, -0.0000056500000000, -0.0009372100000000 ] - [ -0.0003571200000000, -0.0001192400000000, 0.0008002100000000 ] - [ -0.0000868000000000, 0.0000178800000000, 0.0009262500000000 ] - [ 0.0032136600000000, -0.0102232000000000, -0.0071683600000000 ] - [ 0.0000836800000000, -0.0000045000000000, 0.0000252400000000 ] - [ 0.0378003500000000, 0.0351308100000000, 0.2298318900000000 ] - [ -0.0000229200000000, 0.0001946300000000, 0.0004877700000000 ] - [ 0.0000346400000000, 0.0002215800000000, 0.0006240700000000 ] - [ -0.0002078300000000, 0.0007643100000000, 0.0017148100000000 ] - [ 0.0004921300000000, 0.0010941200000000, -0.0048350200000000 ] - [ 0.0000214100000000, -0.0002460100000000, -0.0005102800000000 ] - [ -0.0006966800000000, -0.0016044800000000, -0.0041353600000000 ] - [ 0.0000376600000000, 0.0000324700000000, 0.0001160800000000 ] - [ 0.0037024600000000, 0.0034779500000000, -0.0006554500000000 ] - [ -0.0000029600000000, 0.0000354100000000, 0.0001367300000000 ] - [ -0.0306644600000000, -0.0003253900000000, -0.0243766200000000 ] - [ 0.0000128600000000, 0.0002465100000000, -0.0004919000000000 ] - [ 0.0001526200000000, -0.0003029600000000, 0.0004766300000000 ] - [ -0.0008665900000000, -0.0013754100000000, 0.0009449600000000 ] - [ 0.0022175700000000, -0.0067700200000000, -0.0009468500000000 ] - [ 0.0000453600000000, 0.0000350800000000, -0.0001186600000000 ] - [ -0.0004765300000000, -0.0005572700000000, 0.0033404800000000 ] - [ -0.0001245000000000, -0.0000025500000000, -0.0000260700000000 ] - [ -0.0087034800000000, -0.0045079500000000, -0.0047869300000000 ] - [ 0.0000252000000000, -0.0000089800000000, -0.0001007800000000 ] - [ 0.0171173000000000, 0.0043243900000000, -0.0182659800000000 ] - [ 0.0000059300000000, -0.0000328900000000, 0.0001305800000000 ] - [ 0.0000417700000000, -0.0000707600000000, -0.0006523400000000 ] - [ -0.0000943100000000, 0.0000292400000000, -0.0006525000000000 ] - [ -0.0001045900000000, -0.0000204100000000, 0.0000044000000000 ] - [ 0.0004130300000000, 0.0011443400000000, -0.0010041000000000 ] - [ 0.0008353800000000, 0.0003088000000000, 0.0085889300000000 ] - [ -0.0000138400000000, -0.0002033100000000, 0.0004805100000000 ] - [ -0.0004179900000000, 0.0004106900000000, -0.0014606500000000 ] - [ -0.0001986800000000, 0.0000050400000000, -0.0004881100000000 ] - [ 0.0041573100000000, -0.0005976100000000, -0.0063570900000000 ] - [ 0.0000018400000000, 0.0000298000000000, -0.0001290400000000 ] - [ 0.0001503800000000, 0.0005472500000000, -0.0013916400000000 ] - [ -0.0000080100000000, 0.0000580100000000, -0.0000445400000000 ] - [ -0.0001206500000000, -0.0009781300000000, -0.0002770300000000 ] - [ 0.0000187800000000, 0.0000026000000000, 0.0000998700000000 ] - [ -0.0014212900000000, -0.0074311000000000, -0.0627407200000000 ] - [ 0.0000429600000000, -0.0000372700000000, -0.0001207900000000 ] - [ -0.0005592400000000, 0.0007566400000000, 0.0003342700000000 ] - [ 0.0000385200000000, -0.0000313700000000, 0.0001168400000000 ] - [ -0.0024876300000000, -0.0101855000000000, -0.0133218600000000 ] - [ -0.0000133500000000, -0.0000013800000000, -0.0000470700000000 ] - [ 0.0001305300000000, 0.0001835100000000, -0.0004237200000000 ] - [ -0.0000628200000000, 0.0002430900000000, -0.0004228900000000 ] - [ -0.0064773400000000, 0.0246001000000000, -0.0361153600000000 ] - [ -0.0000134700000000, 0.0000093200000000, 0.0000527700000000 ] - [ -0.0054304700000000, -0.0013280700000000, -0.0031675000000000 ] - [ -0.0001845500000000, -0.0000055000000000, 0.0004835700000000 ] - [ -0.0004317600000000, 0.0014536100000000, 0.0006665600000000 ] - [ 0.0000010900000000, -0.0000330800000000, -0.0001246900000000 ] - [ 0.0001051900000000, 0.0000237000000000, 0.0000936100000000 ] - [ 0.0000607400000000, -0.0000108500000000, 0.0000172700000000 ] - [ -0.0000372700000000, 0.0001719000000000, 0.0004796600000000 ] - [ -0.0000368800000000, 0.0002236800000000, 0.0004796700000000 ] - [ -0.0007091600000000, -0.0002015200000000, 0.0006014000000000 ] - [ 0.0000199500000000, 0.0002398100000000, 0.0004948800000000 ] - [ 0.0000216400000000, -0.0002333500000000, -0.0005029600000000 ] - [ 0.0000444500000000, -0.0001366000000000, -0.0005183900000000 ] - [ 0.0003701400000000, 0.0000917000000000, 0.0002674800000000 ] - [ -0.0001560500000000, 0.0002018000000000, 0.0001009800000000 ] - [ -0.0000257600000000, 0.0000303100000000, 0.0001383300000000 ] - [ -0.0000439400000000, 0.0000398800000000, 0.0001045300000000 ] - [ 0.0000180000000000, 0.0002369500000000, -0.0004899100000000 ] - [ 0.0000398300000000, 0.0002228700000000, -0.0005039700000000 ] - [ 0.0001499100000000, -0.0009639100000000, -0.0005457700000000 ] - [ 0.0000191200000000, -0.0002421100000000, 0.0004923500000000 ] - [ 0.0000261400000000, 0.0000295900000000, -0.0001385800000000 ] - [ 0.0000537900000000, 0.0000254600000000, -0.0000702100000000 ] - [ -0.0001126600000000, -0.0000064500000000, -0.0000120500000000 ] - [ 0.0000367500000000, -0.0000612300000000, 0.0000044000000000 ] - [ 0.0000236900000000, 0.0000001300000000, -0.0000667000000000 ] - [ -0.0001136800000000, -0.0002101200000000, -0.0007317700000000 ] - [ -0.0000035400000000, -0.0000284100000000, 0.0001401700000000 ] - [ -0.0000557900000000, 0.0000588800000000, 0.0001816300000000 ] - [ -0.0004641700000000, 0.0006651200000000, -0.0009269200000000 ] - [ -0.0000225800000000, -0.0001971100000000, -0.0004816900000000 ] - [ -0.0005367900000000, 0.0003018900000000, -0.0003369300000000 ] - [ -0.0001131700000000, -0.0000005200000000, 0.0000283200000000 ] - [ -0.0000402700000000, -0.0001806900000000, 0.0004823400000000 ] - [ -0.0000091800000000, -0.0002432000000000, 0.0004824900000000 ] - [ 0.0011303400000000, 0.0005597400000000, -0.0015456200000000 ] - [ -0.0001724000000000, -0.0000004300000000, -0.0004806300000000 ] - [ -0.0001136400000000, 0.0001195300000000, -0.0002008200000000 ] - [ 0.0003321400000000, -0.0000172900000000, -0.0002376900000000 ] - [ 0.0009293000000000, -0.0008710400000000, -0.0002128400000000 ] - [ 0.0000873300000000, 0.0000000000000000, -0.0000047200000000 ] - [ 0.0000069400000000, 0.0001086900000000, 0.0000683500000000 ] - [ 0.0001401900000000, 0.0002891500000000, -0.0000674300000000 ] - [ 0.0000210300000000, -0.0000417100000000, -0.0001099600000000 ] - [ 0.0000063600000000, -0.0000771300000000, -0.0000803900000000 ] - [ -0.0000786700000000, -0.0000004000000000, 0.0002021500000000 ] - [ 0.0002036800000000, -0.0001488600000000, 0.0000653600000000 ] - [ -0.0003478600000000, -0.0001287700000000, -0.0000212200000000 ] - [ 0.0001533100000000, -0.0001314800000000, -0.0000429200000000 ] - [ -0.0007719100000000, 0.0000858400000000, -0.0036477700000000 ] - [ -0.0000220200000000, 0.0001990100000000, -0.0004799100000000 ] - [ -0.0000073000000000, 0.0000201500000000, -0.0000029800000000 ] - [ 0.0000162900000000, 0.0000207400000000, 0.0001114200000000 ] - [ 0.0000618300000000, -0.0001331500000000, 0.0006394600000000 ] - [ -0.0001790600000000, 0.0000004700000000, 0.0004972600000000 ] - [ 0.0000368500000000, -0.0000894000000000, -0.0002673900000000 ] - [ -0.0003570100000000, -0.0001509200000000, -0.0002553200000000 ] - [ -0.0137462500000000, -0.0339872700000000, -0.0393826700000000 ] - [ -0.0000220300000000, -0.0000056400000000, 0.0001510700000000 ] - [ 0.0004225100000000, -0.0009507300000000, 0.0003119900000000 ] - [ 0.0002012900000000, -0.0000016700000000, 0.0001748100000000 ] - [ 0.0004828900000000, 0.0066183800000000, -0.0049962900000000 ] - [ -0.0000231000000000, 0.0000002100000000, -0.0001441600000000 ] - [ -0.0021159600000000, 0.0006435000000000, -0.0015586000000000 ] - [ 0.0002129800000000, -0.0000002800000000, -0.0001679500000000 ] - [ 0.0000615300000000, 0.0000102300000000, -0.0000058500000000 ] - [ -0.0000413200000000, 0.0000126800000000, 0.0001337100000000 ] - [ 0.0002084100000000, 0.0000294900000000, 0.0001399600000000 ] - [ 0.0028102300000000, 0.0000269100000000, -0.0002565600000000 ] - [ 0.0000306700000000, 0.0001892300000000, -0.0001247700000000 ] - [ -0.0000560700000000, -0.0000115600000000, -0.0001295000000000 ] - [ 0.0002015200000000, -0.0000021400000000, -0.0001780600000000 ] - [ -0.0002178300000000, -0.0000505400000000, -0.0000733200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001953800000000, -0.0001185300000000, -0.0012223500000000 ] - [ -0.0002319800000000, 0.0000294600000000, -0.0009049900000000 ] - [ 0.0056149800000000, 0.0020859400000000, 0.0040161400000000 ] - [ -0.0002309600000000, 0.0000085900000000, 0.0009509700000000 ] - [ -0.0000009800000000, -0.0000633700000000, -0.0003301300000000 ] - [ -0.0002296600000000, -0.0000098100000000, -0.0009218100000000 ] - [ 0.0001834000000000, 0.0003921000000000, 0.0009512200000000 ] - [ -0.0002517300000000, -0.0000327600000000, 0.0009548300000000 ] - [ -0.0026846600000000, -0.0018636500000000, 0.0028030500000000 ] - [ 0.0000567500000000, -0.0000053500000000, 0.0000091900000000 ] - [ 0.0009366200000000, -0.0002169800000000, 0.0012168200000000 ] - [ -0.0000256900000000, 0.0001457300000000, 0.0004682700000000 ] - [ -0.0000008900000000, 0.0002624600000000, 0.0004809400000000 ] - [ 0.0000025700000000, 0.0001699200000000, 0.0004624800000000 ] - [ 0.0012934700000000, 0.0005973700000000, -0.0000750600000000 ] - [ 0.0000137900000000, -0.0002942100000000, -0.0005074200000000 ] - [ -0.1842796800000000, 0.0068090100000000, -0.0043479200000000 ] - [ 0.0001153800000000, 0.0000225800000000, 0.0001130700000000 ] - [ -0.0000101600000000, 0.0000723900000000, 0.0000998700000000 ] - [ 0.0000448500000000, 0.0000301100000000, 0.0001404400000000 ] - [ 0.0010855800000000, 0.0022547000000000, -0.0046607300000000 ] - [ 0.0000127600000000, 0.0002933300000000, -0.0005081400000000 ] - [ -0.0000016300000000, -0.0002813300000000, 0.0005030700000000 ] - [ -0.0000639700000000, -0.0002379500000000, 0.0004500700000000 ] - [ 0.0023200100000000, 0.0016045300000000, -0.0003084200000000 ] - [ 0.0000890700000000, 0.0000280300000000, -0.0001068800000000 ] - [ 0.0003538400000000, -0.0001471400000000, 0.0001715600000000 ] - [ -0.0001269900000000, -0.0000023200000000, -0.0000109500000000 ] - [ 0.0010010400000000, 0.0028472800000000, -0.0035197000000000 ] - [ 0.0000156500000000, 0.0000010000000000, -0.0001751900000000 ] - [ 0.0020695700000000, 0.0005583600000000, -0.0005128200000000 ] - [ 0.0000485600000000, -0.0000338700000000, 0.0001377600000000 ] - [ -0.0000444800000000, -0.0001511100000000, -0.0004992700000000 ] - [ -0.0000479600000000, -0.0001644200000000, -0.0004849700000000 ] - [ -0.0001497900000000, 0.0000015500000000, 0.0000141000000000 ] - [ -0.0002897400000000, 0.0002596900000000, -0.0003326600000000 ] - [ -0.0002388300000000, -0.0003395200000000, 0.0010673000000000 ] - [ -0.0000279600000000, -0.0001465000000000, 0.0004673400000000 ] - [ 0.0002238800000000, -0.0000825300000000, -0.0012011500000000 ] - [ -0.0005554100000000, -0.0000009600000000, -0.0004864000000000 ] - [ -0.0009408500000000, -0.0022455400000000, 0.0046753100000000 ] - [ 0.0000352900000000, 0.0000401400000000, -0.0001285300000000 ] - [ 0.0000663100000000, 0.0001765000000000, -0.0002967000000000 ] - [ -0.0000349600000000, 0.0000212500000000, -0.0000203300000000 ] - [ 0.0425078300000000, -0.0224391300000000, -0.0034725200000000 ] - [ 0.0000449300000000, -0.0000083000000000, 0.0001461300000000 ] - [ 0.0227688000000000, -0.0008798900000000, 0.0022878200000000 ] - [ 0.0000915400000000, -0.0000292400000000, -0.0001053700000000 ] - [ 0.0071590400000000, 0.0022383400000000, 0.0047447100000000 ] - [ 0.0000775400000000, -0.0000238700000000, 0.0001124000000000 ] - [ -0.0015113400000000, -0.0025268000000000, -0.0033763700000000 ] - [ 0.0000015200000000, -0.0000040100000000, 0.0000109900000000 ] - [ -0.0000779900000000, 0.0001981600000000, -0.0004526600000000 ] - [ -0.0000456600000000, 0.0001813400000000, -0.0004794100000000 ] - [ 0.0007473800000000, -0.0009547500000000, 0.0010218000000000 ] - [ -0.0000078300000000, 0.0000005700000000, -0.0000135200000000 ] - [ 0.0009287200000000, -0.0000393200000000, 0.0004121600000000 ] - [ -0.0005916100000000, -0.0000004100000000, 0.0004783900000000 ] - [ 0.0056026100000000, 0.0010947700000000, -0.0008305500000000 ] - [ 0.0000624200000000, -0.0000365100000000, -0.0001277800000000 ] - [ -0.0001206000000000, -0.0007995200000000, 0.0010909100000000 ] - [ 0.0000740600000000, 0.0001608100000000, -0.0001552900000000 ] - [ -0.0000480800000000, 0.0001416900000000, 0.0006607300000000 ] - [ 0.0000065500000000, 0.0003789600000000, 0.0001356100000000 ] - [ -0.0017284300000000, -0.0056576600000000, 0.0042226300000000 ] - [ 0.0000059700000000, 0.0002880500000000, 0.0005037200000000 ] - [ -0.0000261800000000, -0.0002659500000000, -0.0005437600000000 ] - [ -0.0006252800000000, -0.0000759900000000, -0.0001522600000000 ] - [ 0.0000972800000000, 0.0000507700000000, 0.0000788500000000 ] - [ 0.0000973800000000, -0.0000317400000000, 0.0001860900000000 ] - [ 0.0002779200000000, 0.0000003900000000, 0.0001806300000000 ] - [ 0.0000961400000000, -0.0000060700000000, 0.0001498300000000 ] - [ 0.0000912700000000, 0.0004031100000000, -0.0003921900000000 ] - [ 0.0008252600000000, -0.0004579700000000, -0.0008361600000000 ] - [ 0.0320021600000000, 0.0077158600000000, 0.0179103900000000 ] - [ 0.0000383800000000, -0.0002884600000000, 0.0005122800000000 ] - [ -0.0000468300000000, -0.0001411300000000, -0.0001010000000000 ] - [ -0.0000455700000000, 0.0002004600000000, -0.0003400000000000 ] - [ -0.0001097100000000, 0.0000639100000000, -0.0000604100000000 ] - [ 0.0025956200000000, 0.0040999500000000, -0.0051468800000000 ] - [ 0.0000949400000000, -0.0001645400000000, -0.0002231300000000 ] - [ 0.0007934700000000, 0.0006370300000000, 0.0005214700000000 ] - [ -0.0000419400000000, -0.0000156000000000, 0.0001308500000000 ] - [ -0.0007072800000000, -0.0001763100000000, 0.0000982700000000 ] - [ 0.0101682000000000, -0.0052808300000000, -0.0022014000000000 ] - [ -0.0000302800000000, -0.0001521000000000, -0.0004629200000000 ] - [ 0.0062989300000000, -0.0036713200000000, 0.0055751000000000 ] - [ -0.0001239200000000, -0.0000540100000000, 0.0000890000000000 ] - [ -0.0000292200000000, -0.0002676200000000, 0.0003026100000000 ] - [ -0.0001181100000000, -0.0000813300000000, 0.0005852500000000 ] - [ -0.0003336800000000, -0.0001550800000000, -0.0014713500000000 ] - [ -0.0006033100000000, 0.0000060700000000, -0.0004903600000000 ] - [ 0.0000205600000000, 0.0000661400000000, -0.0001285700000000 ] - [ 0.0001660100000000, 0.0000848400000000, -0.0001643500000000 ] - [ 0.0323194500000000, 0.0060595000000000, -0.0105633500000000 ] - [ 0.0000574100000000, 0.0000026300000000, -0.0000086400000000 ] - [ 0.0000193800000000, 0.0000100700000000, 0.0001328600000000 ] - [ -0.0000915800000000, 0.0000025100000000, 0.0002121200000000 ] - [ 0.0005825800000000, 0.0000430000000000, -0.0002440600000000 ] - [ 0.0005767700000000, -0.0000080900000000, -0.0001534500000000 ] - [ 0.0000895900000000, -0.0000209000000000, 0.0001113200000000 ] - [ 0.0000897300000000, -0.0000286700000000, 0.0001632400000000 ] - [ -0.0000743800000000, -0.0000533800000000, 0.0000159600000000 ] - [ -0.0000461500000000, 0.0000134500000000, -0.0000099000000000 ] - [ -0.0006886500000000, 0.0045359000000000, 0.0016996000000000 ] - [ -0.0000159200000000, 0.0001449300000000, -0.0004606100000000 ] - [ 0.0000181700000000, 0.0001689100000000, 0.0001041100000000 ] - [ -0.0001722600000000, -0.0001069700000000, -0.0000634500000000 ] - [ 0.0003750700000000, 0.0000700700000000, 0.0007986800000000 ] - [ -0.0006082000000000, 0.0000005700000000, 0.0004669400000000 ] - [ 0.0000246000000000, -0.0000724500000000, -0.0000753300000000 ] - [ -0.0000373900000000, 0.0001269700000000, -0.0003698100000000 ] - [ -0.0005609700000000, 0.0012842500000000, 0.0003522400000000 ] - [ 0.0001887000000000, -0.0000030400000000, 0.0001086200000000 ] - [ 0.0075255100000000, 0.0046081800000000, -0.0009891100000000 ] - [ 0.0004312600000000, -0.0000053100000000, 0.0001909000000000 ] - [ 0.0003827900000000, -0.0011500700000000, -0.0053125700000000 ] - [ 0.0001965500000000, 0.0000090200000000, -0.0001267300000000 ] - [ 0.0059777200000000, -0.0012697500000000, -0.0051527400000000 ] - [ 0.0004044100000000, -0.0000031500000000, -0.0001947200000000 ] - [ 0.0001811100000000, -0.0000622700000000, 0.0001758000000000 ] - [ 0.0002345900000000, 0.0000206400000000, 0.0002118300000000 ] - [ 0.0004288800000000, 0.0000087500000000, 0.0002591200000000 ] - [ -0.0002495600000000, 0.0000161100000000, 0.0000240900000000 ] - [ 0.0000373700000000, 0.0000942500000000, 0.0001497800000000 ] - [ 0.0001741700000000, -0.0000072400000000, -0.0000792400000000 ] - [ 0.0004361900000000, -0.0000460700000000, -0.0001624800000000 ] - [ 0.0001044500000000, 0.0000177300000000, -0.0002227400000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002009600000000, 0.0001173400000000, -0.0006443100000000 ] - [ 0.0002332000000000, -0.0000304100000000, -0.0009656500000000 ] - [ -0.0057915300000000, -0.0021963100000000, -0.0022770000000000 ] - [ 0.0002316300000000, -0.0000081700000000, 0.0009200500000000 ] - [ -0.0000382800000000, 0.0001030200000000, -0.0015607900000000 ] - [ 0.0002313500000000, 0.0000094100000000, -0.0009486000000000 ] - [ -0.0001787800000000, -0.0003930800000000, 0.0009176300000000 ] - [ 0.0002522900000000, 0.0000334800000000, 0.0009150400000000 ] - [ 0.0028720100000000, 0.0018785200000000, -0.0028063500000000 ] - [ 0.0001368600000000, 0.0000054100000000, 0.0000081600000000 ] - [ -0.0009780800000000, 0.0006522800000000, -0.0002363700000000 ] - [ -0.0000151200000000, 0.0002946600000000, 0.0005069800000000 ] - [ 0.0000416800000000, 0.0001773400000000, 0.0004943400000000 ] - [ 0.0000401900000000, 0.0002704700000000, 0.0005140300000000 ] - [ -0.0012449000000000, -0.0010229000000000, -0.0008951300000000 ] - [ 0.0000270400000000, -0.0001455300000000, -0.0004674700000000 ] - [ 0.1803912000000000, -0.0050395000000000, 0.0028982400000000 ] - [ -0.0000782700000000, 0.0000404900000000, 0.0001275400000000 ] - [ -0.0000202000000000, -0.0000104400000000, 0.0001450000000000 ] - [ -0.0000827300000000, 0.0000328200000000, 0.0001001600000000 ] - [ -0.0010433400000000, -0.0018377000000000, 0.0036544900000000 ] - [ 0.0000280500000000, 0.0001463400000000, -0.0004668100000000 ] - [ 0.0000421000000000, -0.0001584900000000, 0.0004721500000000 ] - [ 0.0001050100000000, -0.0002031200000000, 0.0005254400000000 ] - [ -0.0022740800000000, -0.0015314700000000, 0.0000801200000000 ] - [ -0.0000517800000000, 0.0000348400000000, -0.0001338300000000 ] - [ -0.0005419400000000, 0.0001481900000000, -0.0001841800000000 ] - [ -0.0000661700000000, 0.0000022100000000, -0.0000061400000000 ] - [ -0.0009745700000000, -0.0028160600000000, 0.0033677700000000 ] - [ 0.0000119600000000, -0.0000010200000000, 0.0000254100000000 ] - [ -0.0020959900000000, -0.0006126900000000, 0.0007401900000000 ] - [ -0.0000864300000000, -0.0000290700000000, 0.0001029000000000 ] - [ 0.0000035300000000, -0.0002871900000000, -0.0004758000000000 ] - [ 0.0000063900000000, -0.0002750800000000, -0.0004903200000000 ] - [ -0.0000435000000000, -0.0000016100000000, 0.0000031300000000 ] - [ 0.0000935000000000, -0.0002577500000000, 0.0003489900000000 ] - [ 0.0001966000000000, -0.0000941400000000, -0.0000972600000000 ] - [ -0.0000128500000000, -0.0002940100000000, 0.0005078900000000 ] - [ -0.0002271800000000, 0.0000827000000000, 0.0002433400000000 ] - [ 0.0005582700000000, 0.0000009300000000, -0.0004812600000000 ] - [ 0.0009165800000000, 0.0022963000000000, -0.0049027300000000 ] - [ -0.0000728900000000, 0.0000225600000000, -0.0001120000000000 ] - [ 0.0001287200000000, -0.0001778400000000, 0.0002804300000000 ] - [ 0.0002292600000000, -0.0000209800000000, 0.0000024700000000 ] - [ -0.0400868500000000, 0.0208430800000000, 0.0034662300000000 ] - [ -0.0000176100000000, 0.0000084900000000, 0.0000036100000000 ] - [ -0.0227156100000000, 0.0006114200000000, -0.0022343700000000 ] - [ -0.0000544000000000, -0.0000336800000000, -0.0001352900000000 ] - [ -0.0070677000000000, -0.0019488500000000, -0.0044828400000000 ] - [ -0.0000404300000000, -0.0000390900000000, 0.0001283100000000 ] - [ 0.0014533900000000, 0.0025677900000000, 0.0032271200000000 ] - [ -0.0000290800000000, 0.0000037200000000, -0.0001618100000000 ] - [ 0.0000365900000000, 0.0002406300000000, -0.0005221100000000 ] - [ 0.0000051700000000, 0.0002596200000000, -0.0004953500000000 ] - [ -0.0007683400000000, 0.0009573700000000, -0.0008769000000000 ] - [ -0.0000198400000000, -0.0000004800000000, 0.0001641200000000 ] - [ -0.0009411300000000, 0.0000390900000000, 0.0005481100000000 ] - [ 0.0005949800000000, 0.0000004600000000, 0.0004890600000000 ] - [ -0.0056473500000000, -0.0011517200000000, 0.0005868200000000 ] - [ -0.0001004600000000, -0.0000262100000000, -0.0001129600000000 ] - [ 0.0003213300000000, 0.0007919600000000, -0.0010626600000000 ] - [ 0.0001194300000000, -0.0001610300000000, 0.0001731900000000 ] - [ 0.0000073600000000, 0.0003001200000000, 0.0003131100000000 ] - [ -0.0000454600000000, 0.0000597200000000, 0.0008415400000000 ] - [ 0.0017674600000000, 0.0060759400000000, -0.0032207300000000 ] - [ 0.0000348800000000, 0.0001518900000000, 0.0004715800000000 ] - [ 0.0000674000000000, -0.0001737300000000, -0.0004316600000000 ] - [ 0.0006720100000000, -0.0003732700000000, -0.0008269500000000 ] - [ -0.0000610500000000, 0.0000126300000000, 0.0001615300000000 ] - [ -0.0000609600000000, 0.0000958000000000, 0.0000533100000000 ] - [ -0.0003153200000000, 0.0000615600000000, 0.0000616900000000 ] - [ -0.0001394300000000, 0.0000711600000000, 0.0000862400000000 ] - [ -0.0000493000000000, 0.0000353200000000, -0.0005828500000000 ] - [ -0.0007956000000000, 0.0008960700000000, -0.0001345200000000 ] - [ -0.0301081400000000, -0.0075142600000000, -0.0156719400000000 ] - [ 0.0000024500000000, -0.0001513300000000, 0.0004627100000000 ] - [ 0.0000827100000000, 0.0002047200000000, -0.0001406500000000 ] - [ 0.0000839800000000, -0.0001393400000000, 0.0001006700000000 ] - [ -0.0000832500000000, -0.0000636000000000, 0.0000429400000000 ] - [ -0.0028723000000000, -0.0041411200000000, 0.0051945600000000 ] - [ -0.0000661200000000, 0.0001646300000000, 0.0000740700000000 ] - [ -0.0007774400000000, -0.0006392500000000, -0.0006693300000000 ] - [ 0.0000046200000000, -0.0000467400000000, 0.0001102100000000 ] - [ 0.0006832000000000, 0.0001208400000000, 0.0001436000000000 ] - [ -0.0100526000000000, 0.0046480800000000, 0.0008069600000000 ] - [ -0.0000105400000000, -0.0002881500000000, -0.0005123700000000 ] - [ -0.0063134900000000, 0.0035887200000000, -0.0054552600000000 ] - [ -0.0000693500000000, 0.0000533800000000, -0.0000716700000000 ] - [ -0.0000093600000000, -0.0001750700000000, 0.0006725200000000 ] - [ 0.0000778300000000, -0.0003598400000000, 0.0003898300000000 ] - [ 0.0003070000000000, 0.0001646800000000, 0.0004966200000000 ] - [ 0.0006062300000000, -0.0000059600000000, -0.0004772400000000 ] - [ -0.0000585200000000, -0.0000030600000000, -0.0001119100000000 ] - [ -0.0002037500000000, -0.0000230500000000, -0.0000771200000000 ] - [ -0.0326539600000000, -0.0066694500000000, 0.0113328000000000 ] - [ 0.0001361500000000, -0.0000028600000000, -0.0000083800000000 ] - [ 0.0000079500000000, -0.0000101000000000, 0.0000163800000000 ] - [ 0.0001194500000000, -0.0000028200000000, -0.0000597600000000 ] - [ -0.0005425200000000, -0.0001070500000000, 0.0000041700000000 ] - [ -0.0005483200000000, -0.0000559000000000, -0.0000842900000000 ] - [ -0.0000527900000000, -0.0000425600000000, 0.0001291500000000 ] - [ -0.0000526000000000, -0.0000345200000000, 0.0000768400000000 ] - [ 0.0000457800000000, 0.0000534600000000, -0.0001663500000000 ] - [ 0.0000189800000000, -0.0000134400000000, -0.0001416300000000 ] - [ 0.0006307400000000, -0.0041168100000000, -0.0026996600000000 ] - [ -0.0000250100000000, 0.0002957600000000, -0.0005145800000000 ] - [ -0.0000425900000000, -0.0001682800000000, 0.0000479000000000 ] - [ 0.0001449800000000, 0.0001079200000000, 0.0002158800000000 ] - [ -0.0003651200000000, -0.0000813200000000, 0.0001693700000000 ] - [ 0.0006111100000000, -0.0000004600000000, 0.0005009300000000 ] - [ -0.0000625700000000, 0.0000092600000000, -0.0001650600000000 ] - [ 0.0000004200000000, -0.0001916800000000, 0.0001330200000000 ] - [ 0.0003486000000000, -0.0012757700000000, -0.0000299000000000 ] - [ -0.0004171600000000, 0.0000032800000000, 0.0002085400000000 ] - [ -0.0072669500000000, -0.0045147800000000, 0.0012954900000000 ] - [ -0.0002059100000000, 0.0000052700000000, 0.0001256800000000 ] - [ -0.0005711000000000, 0.0011431900000000, 0.0049737000000000 ] - [ -0.0004254500000000, -0.0000089300000000, -0.0001903900000000 ] - [ -0.0057261300000000, 0.0012469600000000, 0.0047455100000000 ] - [ -0.0001783700000000, 0.0000030700000000, -0.0001220300000000 ] - [ -0.0004081700000000, 0.0000570100000000, 0.0001462200000000 ] - [ -0.0004628500000000, -0.0000209000000000, 0.0001045700000000 ] - [ -0.0002044400000000, -0.0000088800000000, 0.0000581800000000 ] - [ 0.0004811600000000, -0.0000165500000000, 0.0002916900000000 ] - [ -0.0002596100000000, -0.0000951800000000, -0.0004572000000000 ] - [ -0.0004028100000000, 0.0000072000000000, -0.0002378300000000 ] - [ -0.0002106600000000, 0.0000462300000000, -0.0001539100000000 ] - [ 0.0001327700000000, -0.0000151500000000, -0.0000967400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001585000000000, -0.0000502400000000, -0.0008360800000000 ] - [ 0.0000045500000000, 0.0000067000000000, -0.0009684400000000 ] - [ 0.0007724500000000, -0.0009397300000000, 0.0028349600000000 ] - [ 0.0000083700000000, 0.0000012200000000, 0.0009472200000000 ] - [ -0.0005022700000000, 0.0018108100000000, -0.0008580400000000 ] - [ 0.0000131500000000, -0.0000012600000000, -0.0009310700000000 ] - [ 0.0003029000000000, 0.0000172200000000, 0.0009564100000000 ] - [ 0.0000231100000000, -0.0000079900000000, 0.0009173700000000 ] - [ 0.0002222600000000, 0.0017995300000000, 0.0009678500000000 ] - [ 0.0001060800000000, 0.0000034000000000, 0.0000081800000000 ] - [ -0.0009975800000000, -0.0040597100000000, 0.0021591900000000 ] - [ -0.0000198500000000, 0.0002206300000000, 0.0004869300000000 ] - [ 0.0000184300000000, 0.0002113000000000, 0.0004889000000000 ] - [ -0.0000656600000000, 0.0002635500000000, 0.0004802000000000 ] - [ -0.0001722000000000, 0.0004457800000000, -0.0019692800000000 ] - [ 0.0000227300000000, -0.0002140700000000, -0.0004861000000000 ] - [ 0.0056808200000000, -0.2067875100000000, 0.0386152300000000 ] - [ 0.0000095200000000, 0.0000227500000000, 0.0001201500000000 ] - [ -0.0000631900000000, 0.0004248300000000, -0.0000512100000000 ] - [ -0.0000178200000000, 0.0000360700000000, 0.0001127800000000 ] - [ 0.0025759600000000, -0.0011985200000000, -0.0011096700000000 ] - [ 0.0000232200000000, 0.0002137100000000, -0.0004894000000000 ] - [ 0.0000036800000000, -0.0001912800000000, 0.0004908600000000 ] - [ 0.0000139200000000, -0.0002941700000000, 0.0005793500000000 ] - [ 0.0015869400000000, 0.0076485200000000, -0.0047095500000000 ] - [ 0.0000152300000000, 0.0000349800000000, -0.0001167500000000 ] - [ -0.0001710700000000, 0.0005960300000000, -0.0000907900000000 ] - [ -0.0001053400000000, -0.0000057900000000, -0.0000091100000000 ] - [ 0.0033598600000000, 0.0046045000000000, -0.0023797400000000 ] - [ 0.0000209800000000, 0.0000024600000000, -0.0000580800000000 ] - [ 0.0005628800000000, 0.0001249400000000, 0.0012704600000000 ] - [ -0.0000215100000000, -0.0000373500000000, 0.0001123600000000 ] - [ -0.0000717800000000, -0.0000984400000000, -0.0004420900000000 ] - [ 0.0000236800000000, -0.0002007900000000, -0.0004770100000000 ] - [ -0.0001186200000000, -0.0000014200000000, -0.0000018100000000 ] - [ -0.0001448800000000, -0.0000937500000000, 0.0002655600000000 ] - [ 0.0017101900000000, 0.0004402500000000, 0.0012517600000000 ] - [ -0.0000194100000000, -0.0002184600000000, 0.0004879900000000 ] - [ -0.0006743200000000, 0.0004464100000000, -0.0000993900000000 ] - [ 0.0000039000000000, -0.0000027800000000, -0.0004676300000000 ] - [ 0.0022581900000000, -0.0007351800000000, 0.0008811300000000 ] - [ -0.0000278800000000, 0.0000138000000000, -0.0001234800000000 ] - [ 0.0001985600000000, -0.0001867200000000, 0.0000188900000000 ] - [ 0.0001548500000000, -0.0000200900000000, 0.0000171800000000 ] - [ -0.0208199200000000, 0.0229461800000000, -0.0002062100000000 ] - [ -0.0000010200000000, -0.0000040400000000, 0.0000889200000000 ] - [ 0.0007435700000000, 0.0448320600000000, -0.0280024900000000 ] - [ 0.0000163400000000, -0.0000323300000000, -0.0001212000000000 ] - [ -0.0020637700000000, 0.0482978300000000, 0.0008404500000000 ] - [ 0.0000108600000000, -0.0000257400000000, 0.0001163100000000 ] - [ -0.0027326500000000, -0.0025099000000000, -0.0046319900000000 ] - [ 0.0000011400000000, 0.0000004100000000, -0.0000906500000000 ] - [ -0.0000591900000000, 0.0000746100000000, -0.0004934600000000 ] - [ -0.0000148300000000, 0.0001173500000000, -0.0004896600000000 ] - [ -0.0020562400000000, 0.0023452200000000, 0.0015297000000000 ] - [ -0.0000138900000000, -0.0000012900000000, 0.0000761200000000 ] - [ -0.0011197900000000, -0.0001145900000000, -0.0004847400000000 ] - [ 0.0000291200000000, 0.0000016700000000, 0.0004713800000000 ] - [ 0.0011005800000000, 0.0034251400000000, 0.0017045500000000 ] - [ -0.0000242900000000, -0.0000131400000000, -0.0001246000000000 ] - [ 0.0003426200000000, 0.0007961600000000, 0.0005989300000000 ] - [ -0.0000036200000000, 0.0000153400000000, 0.0000340800000000 ] - [ -0.0003694200000000, 0.0001576700000000, 0.0003163600000000 ] - [ 0.0000714800000000, 0.0002612200000000, 0.0004278500000000 ] - [ -0.0074667000000000, 0.0060888200000000, -0.0029469400000000 ] - [ 0.0000181900000000, 0.0002253800000000, 0.0004836800000000 ] - [ -0.0000150700000000, -0.0002447700000000, -0.0004302100000000 ] - [ -0.0000167800000000, -0.0004082200000000, -0.0003689200000000 ] - [ -0.0000455500000000, 0.0000267800000000, 0.0001076500000000 ] - [ 0.0000378400000000, 0.0000269300000000, 0.0000937100000000 ] - [ 0.0000117800000000, -0.0001500300000000, 0.0001440600000000 ] - [ 0.0000176400000000, -0.0004833700000000, 0.0003589600000000 ] - [ -0.0000695300000000, 0.0002066500000000, -0.0003999800000000 ] - [ 0.0002093400000000, 0.0004525500000000, -0.0005357500000000 ] - [ 0.0100872600000000, 0.0130097800000000, 0.0047699100000000 ] - [ 0.0000228000000000, -0.0002257800000000, 0.0004862400000000 ] - [ 0.0001877800000000, -0.0000835000000000, -0.0000966700000000 ] - [ -0.0001535800000000, -0.0000837900000000, -0.0000001100000000 ] - [ -0.0000963100000000, 0.0000072600000000, 0.0000120300000000 ] - [ 0.0005505100000000, 0.0002663800000000, 0.0016586600000000 ] - [ 0.0001718300000000, 0.0000444600000000, -0.0000975300000000 ] - [ -0.0007261400000000, 0.0001107400000000, -0.0004366700000000 ] - [ -0.0000032800000000, 0.0001260800000000, 0.0001218600000000 ] - [ -0.0001666600000000, 0.0001598500000000, 0.0001463200000000 ] - [ -0.0069235800000000, 0.0254175900000000, 0.0076658500000000 ] - [ -0.0000263200000000, -0.0002333200000000, -0.0004821000000000 ] - [ -0.0000831100000000, -0.0014643000000000, -0.0015034900000000 ] - [ -0.0000914200000000, -0.0000036800000000, -0.0000125300000000 ] - [ -0.0000312400000000, -0.0002016500000000, 0.0003699800000000 ] - [ 0.0000468000000000, -0.0001603000000000, 0.0005182400000000 ] - [ 0.0009544900000000, 0.0000966000000000, 0.0002826600000000 ] - [ 0.0000443700000000, -0.0000028300000000, -0.0004796100000000 ] - [ -0.0000537100000000, 0.0000239700000000, -0.0001203900000000 ] - [ -0.0000734900000000, 0.0001034000000000, -0.0000967400000000 ] - [ 0.0061693100000000, 0.0167976800000000, -0.0188868700000000 ] - [ 0.0000890200000000, -0.0000207700000000, 0.0000027400000000 ] - [ 0.0000194900000000, -0.0000142900000000, 0.0000442300000000 ] - [ 0.0001128200000000, -0.0000228700000000, -0.0001430600000000 ] - [ -0.0000059100000000, 0.0001248400000000, -0.0000138000000000 ] - [ -0.0000572700000000, 0.0001247700000000, 0.0000230000000000 ] - [ 0.0000154300000000, -0.0000434200000000, 0.0001225100000000 ] - [ 0.0000079700000000, -0.0000434000000000, 0.0000826700000000 ] - [ -0.0000935200000000, 0.0000021400000000, -0.0000278900000000 ] - [ -0.0000180000000000, 0.0000211900000000, 0.0000426400000000 ] - [ 0.0014650400000000, 0.0044104300000000, -0.0072788100000000 ] - [ -0.0000198000000000, 0.0002308000000000, -0.0004842400000000 ] - [ 0.0002487300000000, -0.0000125100000000, -0.0000660200000000 ] - [ -0.0000749000000000, -0.0000539100000000, 0.0001391300000000 ] - [ 0.0002648100000000, 0.0013478500000000, 0.0002678600000000 ] - [ 0.0000330200000000, -0.0000038100000000, 0.0004897800000000 ] - [ -0.0000600600000000, -0.0000408800000000, -0.0001215700000000 ] - [ 0.0001401700000000, 0.0001568800000000, -0.0003005700000000 ] - [ 0.0006703200000000, 0.0010645800000000, -0.0003452700000000 ] - [ -0.0001335300000000, 0.0000008000000000, 0.0001590700000000 ] - [ 0.0075881700000000, 0.0067541900000000, -0.0016921800000000 ] - [ 0.0000900000000000, 0.0000025500000000, 0.0001601800000000 ] - [ -0.0009208800000000, 0.0013115100000000, 0.0093143500000000 ] - [ -0.0001389100000000, -0.0000017000000000, -0.0001556300000000 ] - [ -0.0022448800000000, 0.0013111700000000, -0.0006212300000000 ] - [ 0.0001118300000000, -0.0000008100000000, -0.0001507800000000 ] - [ 0.0001496800000000, -0.0004387800000000, 0.0004096200000000 ] - [ -0.0001545800000000, -0.0000115700000000, 0.0000668200000000 ] - [ 0.0000885200000000, -0.0000110700000000, 0.0001954600000000 ] - [ 0.0006131600000000, -0.0000071100000000, 0.0003816700000000 ] - [ 0.0001639000000000, -0.0001088300000000, 0.0003163800000000 ] - [ -0.0001099400000000, 0.0000014900000000, -0.0002244800000000 ] - [ 0.0000803500000000, 0.0000214500000000, -0.0001469500000000 ] - [ -0.0001063800000000, -0.0001102500000000, -0.0001267200000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001531800000000, 0.0000496100000000, -0.0010319100000000 ] - [ -0.0000023700000000, -0.0000074600000000, -0.0008998000000000 ] - [ -0.0007609200000000, 0.0009609400000000, -0.0009596200000000 ] - [ -0.0000069200000000, -0.0000009000000000, 0.0009233100000000 ] - [ 0.0004583900000000, -0.0017883400000000, -0.0010288700000000 ] - [ -0.0000107700000000, 0.0000009000000000, -0.0009383100000000 ] - [ -0.0003029300000000, -0.0000181700000000, 0.0009091900000000 ] - [ -0.0000219200000000, 0.0000086000000000, 0.0009521800000000 ] - [ -0.0000083700000000, -0.0017589100000000, -0.0009658900000000 ] - [ 0.0000874200000000, -0.0000034000000000, 0.0000092300000000 ] - [ 0.0009491800000000, 0.0044659200000000, -0.0011482700000000 ] - [ -0.0000209400000000, 0.0002203100000000, 0.0004884800000000 ] - [ 0.0000224300000000, 0.0002284300000000, 0.0004864200000000 ] - [ 0.0001077300000000, 0.0001769400000000, 0.0004956200000000 ] - [ 0.0001930000000000, -0.0008696800000000, 0.0009968500000000 ] - [ 0.0000180900000000, -0.0002256300000000, -0.0004888600000000 ] - [ -0.0061637100000000, 0.2109446800000000, -0.0377690100000000 ] - [ 0.0000273500000000, 0.0000402500000000, 0.0001206900000000 ] - [ 0.0000196400000000, -0.0003590500000000, 0.0002968600000000 ] - [ -0.0000203600000000, 0.0000268000000000, 0.0001277800000000 ] - [ -0.0025271500000000, 0.0016098200000000, 0.0001359700000000 ] - [ 0.0000176600000000, 0.0002259100000000, -0.0004856700000000 ] - [ 0.0000372300000000, -0.0002485000000000, 0.0004845400000000 ] - [ 0.0000281400000000, -0.0001462900000000, 0.0003961500000000 ] - [ -0.0015484200000000, -0.0076192500000000, 0.0044091100000000 ] - [ 0.0000218700000000, 0.0000278300000000, -0.0001240700000000 ] - [ -0.0000142000000000, -0.0005964200000000, 0.0000768800000000 ] - [ -0.0000873900000000, 0.0000058500000000, -0.0000083400000000 ] - [ -0.0033110500000000, -0.0045995400000000, 0.0022155500000000 ] - [ 0.0000066000000000, -0.0000024100000000, -0.0000917300000000 ] - [ -0.0006079900000000, -0.0001837600000000, -0.0010302100000000 ] - [ -0.0000166000000000, -0.0000255100000000, 0.0001282000000000 ] - [ 0.0000314400000000, -0.0003415000000000, -0.0005331900000000 ] - [ -0.0000648500000000, -0.0002399700000000, -0.0004976400000000 ] - [ -0.0000742400000000, 0.0000014800000000, 0.0000190200000000 ] - [ -0.0000502000000000, 0.0000923000000000, -0.0002430200000000 ] - [ -0.0017445800000000, -0.0008544700000000, -0.0002968700000000 ] - [ -0.0000214200000000, -0.0002226200000000, 0.0004873700000000 ] - [ 0.0006846900000000, -0.0004458200000000, -0.0008553700000000 ] - [ 0.0000012800000000, 0.0000027900000000, -0.0004999400000000 ] - [ -0.0022838400000000, 0.0008286400000000, -0.0011574700000000 ] - [ -0.0000100600000000, 0.0000491700000000, -0.0001169400000000 ] - [ -0.0000044600000000, 0.0001860900000000, -0.0000337300000000 ] - [ 0.0000388100000000, 0.0000200800000000, -0.0000349300000000 ] - [ 0.0214985400000000, -0.0231972100000000, 0.0003466200000000 ] - [ 0.0000285900000000, 0.0000042000000000, 0.0000607800000000 ] - [ -0.0007477400000000, -0.0443257300000000, 0.0263859900000000 ] - [ 0.0000206000000000, -0.0000304800000000, -0.0001196100000000 ] - [ 0.0021214500000000, -0.0521326200000000, -0.0004700800000000 ] - [ 0.0000260000000000, -0.0000371600000000, 0.0001245600000000 ] - [ 0.0026598000000000, 0.0025000800000000, 0.0044448000000000 ] - [ -0.0000289300000000, -0.0000005700000000, -0.0000604100000000 ] - [ 0.0000190700000000, 0.0003658700000000, -0.0004817100000000 ] - [ -0.0000261600000000, 0.0003238000000000, -0.0004850900000000 ] - [ 0.0020127000000000, -0.0023330900000000, -0.0013703200000000 ] - [ -0.0000138700000000, 0.0000014100000000, 0.0000750300000000 ] - [ 0.0011077900000000, 0.0001144800000000, 0.0014501200000000 ] - [ -0.0000239400000000, -0.0000017300000000, 0.0004960800000000 ] - [ -0.0011456200000000, -0.0034909900000000, -0.0019642400000000 ] - [ -0.0000138200000000, -0.0000498900000000, -0.0001157400000000 ] - [ -0.0001511000000000, -0.0007957300000000, -0.0005887100000000 ] - [ 0.0001969100000000, -0.0000161400000000, -0.0000158900000000 ] - [ 0.0003299500000000, 0.0002807800000000, 0.0006577300000000 ] - [ -0.0001127100000000, 0.0001782400000000, 0.0005481800000000 ] - [ 0.0075905800000000, -0.0058024100000000, 0.0039789000000000 ] - [ 0.0000227300000000, 0.0002144100000000, 0.0004913100000000 ] - [ 0.0000558800000000, -0.0001952500000000, -0.0005459000000000 ] - [ 0.0000610300000000, -0.0000302900000000, -0.0006095700000000 ] - [ 0.0000818200000000, 0.0000363900000000, 0.0001325800000000 ] - [ -0.0000004500000000, 0.0000365200000000, 0.0001466700000000 ] - [ -0.0000492500000000, 0.0002125200000000, 0.0000976000000000 ] - [ -0.0000594100000000, 0.0005484100000000, -0.0001197200000000 ] - [ 0.0001116000000000, 0.0002337900000000, -0.0005762600000000 ] - [ -0.0001711500000000, -0.0000115500000000, -0.0004382000000000 ] - [ -0.0098310100000000, -0.0135732900000000, -0.0037193100000000 ] - [ 0.0000181100000000, -0.0002140700000000, 0.0004888000000000 ] - [ -0.0001522300000000, 0.0001474800000000, -0.0001445100000000 ] - [ 0.0001922500000000, 0.0001472300000000, -0.0002401900000000 ] - [ -0.0000957300000000, -0.0000078200000000, -0.0000296000000000 ] - [ -0.0007284900000000, -0.0002718500000000, -0.0016923200000000 ] - [ -0.0001446600000000, -0.0000445700000000, -0.0000521200000000 ] - [ 0.0007558900000000, -0.0001141100000000, 0.0002854900000000 ] - [ -0.0000342900000000, -0.0001889900000000, 0.0001189200000000 ] - [ 0.0001305500000000, -0.0002226400000000, 0.0000932000000000 ] - [ 0.0068204000000000, -0.0259342000000000, -0.0085846200000000 ] - [ -0.0000145300000000, -0.0002074600000000, -0.0004935100000000 ] - [ -0.0001180400000000, 0.0014721100000000, 0.0014973800000000 ] - [ -0.0001009400000000, 0.0000038300000000, 0.0000297700000000 ] - [ -0.0000055500000000, -0.0002393100000000, 0.0006051300000000 ] - [ -0.0000873800000000, -0.0002822500000000, 0.0004553200000000 ] - [ -0.0009625300000000, -0.0000914300000000, -0.0012365300000000 ] - [ -0.0000394400000000, 0.0000030600000000, -0.0004881300000000 ] - [ 0.0000156600000000, 0.0000387000000000, -0.0001201600000000 ] - [ 0.0000346100000000, -0.0000412300000000, -0.0001423400000000 ] - [ -0.0062745700000000, -0.0171009300000000, 0.0192646300000000 ] - [ 0.0001040300000000, 0.0000205800000000, -0.0000201400000000 ] - [ 0.0000078400000000, 0.0000142500000000, 0.0001051900000000 ] - [ -0.0000835100000000, 0.0000229000000000, 0.0002923700000000 ] - [ 0.0000417200000000, -0.0001886000000000, -0.0002271700000000 ] - [ 0.0000926500000000, -0.0001886800000000, -0.0002642000000000 ] - [ 0.0000211200000000, -0.0000200300000000, 0.0001180900000000 ] - [ 0.0000294600000000, -0.0000199900000000, 0.0001581600000000 ] - [ 0.0000646800000000, -0.0000020400000000, -0.0001215200000000 ] - [ -0.0000090900000000, -0.0000210100000000, -0.0001950800000000 ] - [ -0.0014873100000000, -0.0041430700000000, 0.0064332800000000 ] - [ -0.0000211200000000, 0.0002101700000000, -0.0004912300000000 ] - [ -0.0002767500000000, 0.0000137300000000, 0.0002170300000000 ] - [ 0.0000478100000000, 0.0000550500000000, 0.0000129100000000 ] - [ -0.0002657400000000, -0.0013606500000000, 0.0007014000000000 ] - [ -0.0000275200000000, 0.0000036800000000, 0.0004778200000000 ] - [ 0.0000218100000000, -0.0000217400000000, -0.0001188800000000 ] - [ -0.0001783700000000, -0.0002215200000000, 0.0000635700000000 ] - [ -0.0008925700000000, -0.0010534700000000, 0.0006478900000000 ] - [ -0.0000966200000000, -0.0000006400000000, 0.0001582800000000 ] - [ -0.0072991300000000, -0.0066903600000000, 0.0019850600000000 ] - [ 0.0001344700000000, -0.0000025900000000, 0.0001564300000000 ] - [ 0.0006741400000000, -0.0012732200000000, -0.0095227700000000 ] - [ -0.0000915800000000, 0.0000017400000000, -0.0001617200000000 ] - [ 0.0024172200000000, -0.0012907700000000, 0.0003411500000000 ] - [ 0.0001133500000000, 0.0000007300000000, -0.0001657600000000 ] - [ -0.0003735000000000, 0.0004350600000000, -0.0000846800000000 ] - [ -0.0000761100000000, 0.0000120200000000, 0.0002502600000000 ] - [ 0.0001360000000000, 0.0000112400000000, 0.0001214300000000 ] - [ -0.0003844100000000, 0.0000076900000000, -0.0000635400000000 ] - [ -0.0003927300000000, 0.0001084500000000, -0.0006378400000000 ] - [ -0.0001204200000000, -0.0000015600000000, -0.0000935800000000 ] - [ 0.0001441100000000, -0.0000215100000000, -0.0001696600000000 ] - [ 0.0003350000000000, 0.0001101000000000, -0.0001930900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002550400000000, -0.0000585600000000, -0.0012304300000000 ] - [ 0.0000491600000000, 0.0000043700000000, -0.0008919600000000 ] - [ 0.0047293400000000, 0.0033956400000000, 0.0024974900000000 ] - [ 0.0000571900000000, 0.0000002200000000, 0.0009205700000000 ] - [ 0.0014383900000000, -0.0012906400000000, -0.0017530000000000 ] - [ 0.0000552400000000, 0.0000000000000000, -0.0009496700000000 ] - [ -0.0002217200000000, 0.0000339500000000, 0.0010997200000000 ] - [ 0.0000388000000000, -0.0000044300000000, 0.0009631200000000 ] - [ 0.0003182600000000, 0.0009269000000000, 0.0004195000000000 ] - [ 0.0000977800000000, 0.0000024400000000, 0.0000198200000000 ] - [ -0.0021486800000000, -0.0027769300000000, 0.0047600500000000 ] - [ -0.0000226800000000, 0.0002354400000000, 0.0004921300000000 ] - [ 0.0000346500000000, 0.0002024600000000, 0.0004697000000000 ] - [ 0.0001624800000000, 0.0002118000000000, 0.0005030500000000 ] - [ -0.0004357800000000, -0.0008936500000000, -0.0012864900000000 ] - [ 0.0000187400000000, -0.0002054000000000, -0.0004829800000000 ] - [ -0.0032281400000000, 0.0365239000000000, -0.2550831300000000 ] - [ 0.0000112900000000, 0.0000311000000000, 0.0001147000000000 ] - [ -0.0000032400000000, -0.0001501200000000, 0.0008116700000000 ] - [ -0.0000392600000000, 0.0000239000000000, 0.0001279900000000 ] - [ -0.0042476900000000, 0.0008266700000000, 0.0057220200000000 ] - [ 0.0000175000000000, 0.0002061100000000, -0.0004787500000000 ] - [ 0.0000450700000000, -0.0002087100000000, 0.0004679100000000 ] - [ -0.0000150600000000, -0.0002080200000000, 0.0004256400000000 ] - [ 0.0002057700000000, 0.0045799400000000, -0.0052403700000000 ] - [ 0.0000051600000000, 0.0000277300000000, -0.0001288800000000 ] - [ -0.0001599300000000, 0.0003485600000000, 0.0003883500000000 ] - [ -0.0000753900000000, -0.0000003600000000, -0.0000140200000000 ] - [ -0.0036022600000000, -0.0019690500000000, 0.0002382200000000 ] - [ 0.0000036100000000, -0.0000018100000000, -0.0000777300000000 ] - [ 0.0006069600000000, -0.0011795500000000, 0.0018036200000000 ] - [ -0.0000365500000000, -0.0000235200000000, 0.0001264800000000 ] - [ 0.0000965900000000, -0.0004898700000000, -0.0005280600000000 ] - [ -0.0000639400000000, -0.0002530300000000, -0.0004975900000000 ] - [ -0.0000545300000000, -0.0000082100000000, 0.0000195600000000 ] - [ -0.0000900600000000, 0.0003400100000000, -0.0002081900000000 ] - [ 0.0006903700000000, 0.0011042800000000, 0.0002625900000000 ] - [ -0.0000214200000000, -0.0002362100000000, 0.0004913600000000 ] - [ 0.0010198800000000, 0.0006377400000000, 0.0008457300000000 ] - [ 0.0001715700000000, 0.0000049800000000, -0.0005009200000000 ] - [ 0.0048175900000000, -0.0009991100000000, 0.0072361800000000 ] - [ -0.0000272900000000, 0.0000347000000000, -0.0001078100000000 ] - [ -0.0000097700000000, 0.0000137000000000, -0.0001371800000000 ] - [ 0.0000486300000000, 0.0000103000000000, -0.0000529300000000 ] - [ -0.0033202300000000, 0.0020251400000000, 0.0109196000000000 ] - [ 0.0000175900000000, 0.0000006300000000, 0.0000289200000000 ] - [ -0.0022837700000000, -0.0261504100000000, 0.0657637000000000 ] - [ 0.0000036000000000, -0.0000322200000000, -0.0001238900000000 ] - [ 0.0045807300000000, -0.0005092300000000, 0.0228362300000000 ] - [ 0.0000106100000000, -0.0000272400000000, 0.0001166800000000 ] - [ -0.0001414000000000, -0.0053693300000000, 0.0108847400000000 ] - [ -0.0000223100000000, 0.0000053100000000, -0.0000754100000000 ] - [ 0.0000827900000000, 0.0004485700000000, -0.0005378800000000 ] - [ -0.0000218400000000, 0.0003620500000000, -0.0004691900000000 ] - [ -0.0008206000000000, 0.0010893300000000, 0.0014494800000000 ] - [ -0.0000159700000000, 0.0000010800000000, 0.0001028400000000 ] - [ 0.0011086100000000, 0.0001025200000000, 0.0005995900000000 ] - [ 0.0000900700000000, -0.0000000600000000, 0.0004926600000000 ] - [ -0.0007241500000000, 0.0018142100000000, 0.0019495600000000 ] - [ -0.0000265400000000, -0.0000358600000000, -0.0001000600000000 ] - [ -0.0001744300000000, 0.0005696900000000, 0.0006661100000000 ] - [ 0.0002405300000000, 0.0000136600000000, -0.0000129300000000 ] - [ -0.0001443200000000, 0.0003046000000000, 0.0005058200000000 ] - [ 0.0000806000000000, 0.0002540000000000, 0.0003405000000000 ] - [ -0.0003585500000000, -0.0009198600000000, 0.0012250700000000 ] - [ 0.0000280400000000, 0.0001946500000000, 0.0004711600000000 ] - [ -0.0000231400000000, -0.0001790400000000, -0.0003402500000000 ] - [ 0.0002415400000000, -0.0001035200000000, -0.0003541700000000 ] - [ 0.0000839900000000, 0.0000054600000000, 0.0001467600000000 ] - [ -0.0000224400000000, 0.0000190600000000, 0.0001470600000000 ] - [ -0.0000781300000000, 0.0000541300000000, -0.0001170800000000 ] - [ -0.0000522700000000, 0.0002707200000000, -0.0005568600000000 ] - [ -0.0000834400000000, 0.0002437200000000, -0.0004068200000000 ] - [ 0.0006229700000000, 0.0000068800000000, -0.0003673000000000 ] - [ 0.0145359000000000, 0.0008799200000000, 0.0189012400000000 ] - [ 0.0000275300000000, -0.0002000300000000, 0.0004773800000000 ] - [ 0.0002397200000000, -0.0000885600000000, -0.0001062600000000 ] - [ -0.0000012000000000, 0.0000073300000000, -0.0001055800000000 ] - [ -0.0000591400000000, -0.0000139700000000, 0.0000044200000000 ] - [ -0.0011048200000000, 0.0015127200000000, -0.0007915300000000 ] - [ 0.0000820900000000, 0.0000393700000000, -0.0001145300000000 ] - [ 0.0001187700000000, 0.0000779500000000, 0.0004627700000000 ] - [ -0.0000293000000000, -0.0000320700000000, 0.0000517000000000 ] - [ 0.0000061400000000, -0.0000572900000000, -0.0001752800000000 ] - [ 0.0001937700000000, 0.0138945600000000, 0.0660548800000000 ] - [ -0.0000156700000000, -0.0002336200000000, -0.0004872900000000 ] - [ 0.0013678200000000, -0.0026746900000000, 0.0002457000000000 ] - [ -0.0000914600000000, -0.0000072900000000, 0.0000125900000000 ] - [ -0.0002423400000000, -0.0003129500000000, 0.0005438000000000 ] - [ 0.0000543300000000, -0.0002512700000000, 0.0004049000000000 ] - [ 0.0005367500000000, -0.0002001600000000, -0.0001542800000000 ] - [ 0.0001208200000000, -0.0000028000000000, -0.0004805100000000 ] - [ -0.0000275400000000, 0.0000315700000000, -0.0001100000000000 ] - [ -0.0000623200000000, 0.0000087300000000, -0.0001513900000000 ] - [ -0.0084428700000000, -0.0188136300000000, 0.0284622500000000 ] - [ 0.0001132500000000, 0.0000062400000000, -0.0000439200000000 ] - [ 0.0000166300000000, 0.0000059900000000, 0.0001240100000000 ] - [ -0.0000841600000000, 0.0000069300000000, 0.0002682900000000 ] - [ 0.0000531700000000, 0.0001124700000000, -0.0000689800000000 ] - [ 0.0001411600000000, 0.0000755500000000, -0.0000692400000000 ] - [ 0.0000617300000000, 0.0000055800000000, 0.0001510300000000 ] - [ 0.0000097100000000, -0.0000339400000000, 0.0001517200000000 ] - [ 0.0000497200000000, -0.0000648600000000, -0.0002498000000000 ] - [ 0.0000140500000000, 0.0000321800000000, -0.0002900800000000 ] - [ 0.0022224400000000, -0.0068127500000000, 0.0003980500000000 ] - [ -0.0000265900000000, 0.0002233800000000, -0.0004893800000000 ] - [ -0.0001029100000000, -0.0001087400000000, 0.0002747100000000 ] - [ -0.0000244600000000, -0.0000016200000000, 0.0001358300000000 ] - [ 0.0005695100000000, 0.0002122400000000, 0.0005697400000000 ] - [ 0.0001011600000000, -0.0000017400000000, 0.0004740000000000 ] - [ 0.0000255400000000, -0.0000329600000000, -0.0001155300000000 ] - [ -0.0002699500000000, -0.0002149100000000, 0.0002376600000000 ] - [ 0.0006036100000000, -0.0006442600000000, -0.0005692300000000 ] - [ -0.0001591100000000, 0.0000009700000000, 0.0001528800000000 ] - [ -0.0004184500000000, -0.0019485600000000, 0.0020380700000000 ] - [ 0.0000619800000000, -0.0000079100000000, 0.0001407200000000 ] - [ -0.0002581400000000, 0.0002842800000000, 0.0021510500000000 ] - [ -0.0001693000000000, -0.0000049800000000, -0.0001681800000000 ] - [ -0.0069206100000000, 0.0014717700000000, 0.0065325600000000 ] - [ 0.0000311600000000, -0.0000000300000000, -0.0001536700000000 ] - [ -0.0004076300000000, 0.0005186300000000, -0.0001434900000000 ] - [ -0.0001349300000000, 0.0000375100000000, 0.0003184900000000 ] - [ 0.0000906100000000, 0.0000059500000000, 0.0001600800000000 ] - [ -0.0002474200000000, -0.0000442500000000, -0.0000607200000000 ] - [ -0.0008267400000000, -0.0000712100000000, -0.0011576900000000 ] - [ -0.0002134100000000, 0.0000029700000000, -0.0001031000000000 ] - [ 0.0000635800000000, 0.0000189300000000, -0.0002083400000000 ] - [ -0.0000319200000000, 0.0001789900000000, -0.0000941900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002599100000000, 0.0000574800000000, -0.0006382300000000 ] - [ -0.0000471100000000, -0.0000051000000000, -0.0009779600000000 ] - [ -0.0048260300000000, -0.0034232500000000, -0.0006147100000000 ] - [ -0.0000558700000000, 0.0000001200000000, 0.0009507600000000 ] - [ -0.0014164400000000, 0.0012694000000000, -0.0000979400000000 ] - [ -0.0000529000000000, -0.0000004200000000, -0.0009212300000000 ] - [ 0.0002198700000000, -0.0000374500000000, 0.0007645900000000 ] - [ -0.0000375100000000, 0.0000050100000000, 0.0009070600000000 ] - [ -0.0000967600000000, -0.0009027900000000, -0.0004478400000000 ] - [ 0.0000957900000000, -0.0000023400000000, -0.0000022800000000 ] - [ 0.0021168000000000, 0.0032547600000000, -0.0038815600000000 ] - [ -0.0000180600000000, 0.0002054000000000, 0.0004833000000000 ] - [ 0.0000060100000000, 0.0002373100000000, 0.0005057200000000 ] - [ -0.0001213200000000, 0.0002293800000000, 0.0004730100000000 ] - [ 0.0004743900000000, 0.0004563000000000, 0.0002903400000000 ] - [ 0.0000220300000000, -0.0002343200000000, -0.0004920000000000 ] - [ 0.0039966400000000, -0.0398580500000000, 0.2526696000000000 ] - [ 0.0000255200000000, 0.0000318000000000, 0.0001259700000000 ] - [ -0.0000481600000000, 0.0001979000000000, -0.0005797900000000 ] - [ 0.0000011700000000, 0.0000389800000000, 0.0001124800000000 ] - [ 0.0043323000000000, -0.0003925900000000, -0.0067384400000000 ] - [ 0.0000233200000000, 0.0002335400000000, -0.0004963800000000 ] - [ -0.0000047100000000, -0.0002307300000000, 0.0005076200000000 ] - [ 0.0000573100000000, -0.0002328400000000, 0.0005496200000000 ] - [ -0.0001825500000000, -0.0045388800000000, 0.0050065900000000 ] - [ 0.0000319300000000, 0.0000351000000000, -0.0001118200000000 ] - [ -0.0000294700000000, -0.0003461900000000, -0.0004011900000000 ] - [ -0.0001174400000000, 0.0000004400000000, -0.0000035100000000 ] - [ 0.0036535500000000, 0.0019883900000000, -0.0003281700000000 ] - [ 0.0000238200000000, 0.0000018600000000, -0.0000721800000000 ] - [ -0.0006456900000000, 0.0011209600000000, -0.0015726800000000 ] - [ -0.0000014800000000, -0.0000393800000000, 0.0001140400000000 ] - [ -0.0001371000000000, 0.0000496200000000, -0.0004474700000000 ] - [ 0.0000229100000000, -0.0001873200000000, -0.0004770200000000 ] - [ -0.0001385700000000, 0.0000082600000000, -0.0000022200000000 ] - [ -0.0001051400000000, -0.0003437800000000, 0.0002314200000000 ] - [ -0.0007325600000000, -0.0015534100000000, 0.0007010300000000 ] - [ -0.0000193300000000, -0.0002047600000000, 0.0004840700000000 ] - [ -0.0010095900000000, -0.0006365000000000, -0.0018072200000000 ] - [ -0.0001668800000000, -0.0000048900000000, -0.0004668300000000 ] - [ -0.0047609700000000, 0.0010394500000000, -0.0072848500000000 ] - [ -0.0000104900000000, 0.0000281100000000, -0.0001325500000000 ] - [ 0.0002047300000000, -0.0000167000000000, 0.0001243500000000 ] - [ 0.0001452800000000, -0.0000101000000000, 0.0000351700000000 ] - [ 0.0031810700000000, -0.0018467200000000, -0.0106255600000000 ] - [ 0.0000096600000000, -0.0000004500000000, 0.0001208700000000 ] - [ 0.0022373200000000, 0.0282605900000000, -0.0686126800000000 ] - [ 0.0000333200000000, -0.0000306600000000, -0.0001168200000000 ] - [ -0.0046465000000000, 0.0008020400000000, -0.0226373600000000 ] - [ 0.0000262900000000, -0.0000355700000000, 0.0001240100000000 ] - [ 0.0001585800000000, 0.0052757800000000, -0.0107916700000000 ] - [ -0.0000050500000000, -0.0000054200000000, -0.0000757600000000 ] - [ -0.0001236200000000, -0.0000083300000000, -0.0004381800000000 ] - [ -0.0000185400000000, 0.0000790300000000, -0.0005060800000000 ] - [ 0.0007894700000000, -0.0010586800000000, -0.0013149300000000 ] - [ -0.0000116300000000, -0.0000010000000000, 0.0000482600000000 ] - [ -0.0011236900000000, -0.0001016800000000, 0.0003678500000000 ] - [ -0.0000852500000000, 0.0000000800000000, 0.0004747600000000 ] - [ 0.0006933200000000, -0.0018546300000000, -0.0022003600000000 ] - [ -0.0000115400000000, -0.0000270200000000, -0.0001401700000000 ] - [ 0.0003649600000000, -0.0005620500000000, -0.0006482900000000 ] - [ -0.0000461900000000, -0.0000144400000000, 0.0000322100000000 ] - [ 0.0001018000000000, 0.0001364200000000, 0.0004680600000000 ] - [ -0.0001211900000000, 0.0001853200000000, 0.0006354000000000 ] - [ 0.0004072500000000, 0.0013936900000000, -0.0003083300000000 ] - [ 0.0000128000000000, 0.0002451300000000, 0.0005038700000000 ] - [ 0.0000647500000000, -0.0002611000000000, -0.0006343500000000 ] - [ -0.0001931600000000, -0.0003355500000000, -0.0006228000000000 ] - [ -0.0000490500000000, 0.0000583900000000, 0.0000929100000000 ] - [ 0.0000600900000000, 0.0000441300000000, 0.0000932100000000 ] - [ 0.0000409500000000, 0.0000077100000000, 0.0003584500000000 ] - [ 0.0000113000000000, -0.0002079400000000, 0.0007947800000000 ] - [ 0.0001237800000000, 0.0001956200000000, -0.0005677500000000 ] - [ -0.0005819600000000, 0.0004328200000000, -0.0006033100000000 ] - [ -0.0141437500000000, -0.0011780800000000, -0.0177433000000000 ] - [ 0.0000132900000000, -0.0002398900000000, 0.0004977200000000 ] - [ -0.0002013300000000, 0.0001514800000000, -0.0001336600000000 ] - [ 0.0000384700000000, 0.0000551800000000, -0.0001329700000000 ] - [ -0.0001329200000000, 0.0000145400000000, -0.0000214700000000 ] - [ 0.0009156600000000, -0.0015082500000000, 0.0007819100000000 ] - [ -0.0000536300000000, -0.0000385100000000, -0.0000368400000000 ] - [ -0.0000949800000000, -0.0000809600000000, -0.0006154600000000 ] - [ -0.0000084400000000, -0.0000292500000000, 0.0001888200000000 ] - [ -0.0000390800000000, -0.0000042300000000, 0.0004114000000000 ] - [ -0.0002887700000000, -0.0130497500000000, -0.0631676800000000 ] - [ -0.0000251500000000, -0.0002071100000000, -0.0004881800000000 ] - [ -0.0015506300000000, 0.0026944700000000, -0.0002205300000000 ] - [ -0.0001010700000000, 0.0000075300000000, 0.0000044500000000 ] - [ 0.0002011500000000, -0.0001275900000000, 0.0004307000000000 ] - [ -0.0000944000000000, -0.0001910400000000, 0.0005677500000000 ] - [ -0.0005286300000000, 0.0002018600000000, -0.0008108200000000 ] - [ -0.0001163600000000, 0.0000028500000000, -0.0004871600000000 ] - [ -0.0000106300000000, 0.0000313400000000, -0.0001303900000000 ] - [ 0.0000251300000000, 0.0000543400000000, -0.0000869500000000 ] - [ 0.0078772400000000, 0.0181861800000000, -0.0276978700000000 ] - [ 0.0000799100000000, -0.0000064900000000, 0.0000264000000000 ] - [ 0.0000102700000000, -0.0000064900000000, 0.0000254400000000 ] - [ 0.0001134100000000, -0.0000068600000000, -0.0001207200000000 ] - [ -0.0000161300000000, -0.0001746600000000, -0.0001708100000000 ] - [ -0.0001072400000000, -0.0001379000000000, -0.0001710400000000 ] - [ -0.0000248700000000, -0.0000699300000000, 0.0000883300000000 ] - [ 0.0000273400000000, -0.0000295900000000, 0.0000889800000000 ] - [ -0.0000772300000000, 0.0000650100000000, 0.0001001800000000 ] - [ -0.0000414600000000, -0.0000321200000000, 0.0001379900000000 ] - [ -0.0023149700000000, 0.0072098400000000, -0.0013468300000000 ] - [ -0.0000143200000000, 0.0002174900000000, -0.0004860400000000 ] - [ 0.0000805200000000, 0.0001089400000000, -0.0001228500000000 ] - [ -0.0000023300000000, 0.0000031900000000, 0.0000175200000000 ] - [ -0.0005591100000000, -0.0002162400000000, 0.0004007600000000 ] - [ -0.0000959600000000, 0.0000015200000000, 0.0004938700000000 ] - [ -0.0000640500000000, -0.0000302800000000, -0.0001249500000000 ] - [ 0.0002330200000000, 0.0001491700000000, -0.0004748900000000 ] - [ -0.0008201700000000, 0.0006517400000000, 0.0009352300000000 ] - [ -0.0000702300000000, -0.0000007200000000, 0.0001643700000000 ] - [ 0.0005628100000000, 0.0019109500000000, -0.0017402200000000 ] - [ 0.0001622200000000, 0.0000080200000000, 0.0001759800000000 ] - [ 0.0000386600000000, -0.0002873500000000, -0.0023825700000000 ] - [ -0.0000606100000000, 0.0000049200000000, -0.0001491000000000 ] - [ 0.0071586900000000, -0.0014855800000000, -0.0069232800000000 ] - [ 0.0001938800000000, -0.0000000500000000, -0.0001628900000000 ] - [ 0.0001798100000000, -0.0005173300000000, 0.0004612200000000 ] - [ -0.0000949500000000, -0.0000371800000000, -0.0000015800000000 ] - [ 0.0001332000000000, -0.0000061700000000, 0.0001574100000000 ] - [ 0.0004785000000000, 0.0000442700000000, 0.0003777800000000 ] - [ 0.0005996100000000, 0.0000701900000000, 0.0008498500000000 ] - [ -0.0000163800000000, -0.0000033000000000, -0.0002150200000000 ] - [ 0.0001613300000000, -0.0000186500000000, -0.0001082000000000 ] - [ 0.0002552200000000, -0.0001768000000000, -0.0002207000000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002704200000000, 0.0000000000000000, -0.0003223200000000 ] - [ -0.0000508500000000, 0.0000000000000000, -0.0009334200000000 ] - [ 0.0006984400000000, 0.0000000000000000, 0.0007738700000000 ] - [ -0.0000083200000000, 0.0000000000000000, 0.0008957100000000 ] - [ 0.0017807000000000, 0.0000000000000000, -0.0012748200000000 ] - [ -0.0000112200000000, 0.0000000000000000, -0.0009782500000000 ] - [ 0.0007551000000000, 0.0000000000000000, 0.0015570300000000 ] - [ -0.0000431800000000, 0.0000000000000000, 0.0009287500000000 ] - [ 0.0092105500000000, 0.0000000000000000, 0.0058779900000000 ] - [ 0.0000647200000000, 0.0000000000000000, 0.0000415800000000 ] - [ -0.0016192300000000, 0.0043882800000000, 0.0092260400000000 ] - [ -0.0000290400000000, 0.0002265500000000, 0.0004760400000000 ] - [ 0.0000113900000000, 0.0003320100000000, 0.0001538100000000 ] - [ -0.0000207900000000, 0.0002313200000000, 0.0006565200000000 ] - [ 0.0106593500000000, -0.0004860800000000, 0.0060662200000000 ] - [ 0.0000108800000000, -0.0002296600000000, -0.0004883800000000 ] - [ 0.0010102000000000, 0.0033715300000000, -0.0035126600000000 ] - [ 0.0000211900000000, 0.0000387200000000, 0.0001102900000000 ] - [ -0.0014868700000000, 0.0027475400000000, 0.0003011800000000 ] - [ -0.0000029700000000, 0.0000162500000000, 0.0001293000000000 ] - [ 0.0106593500000000, 0.0004860800000000, 0.0060662200000000 ] - [ 0.0000108800000000, 0.0002296600000000, -0.0004883800000000 ] - [ 0.0000113900000000, -0.0003320100000000, 0.0001538100000000 ] - [ -0.0000207900000000, -0.0002313200000000, 0.0006565200000000 ] - [ 0.0401061600000000, -0.0203385600000000, 0.0029543100000000 ] - [ 0.0000506300000000, 0.0000166600000000, -0.0001242800000000 ] - [ 0.0302333900000000, 0.0000000000000000, -0.0146939800000000 ] - [ -0.0000993500000000, 0.0000000000000000, -0.0000711700000000 ] - [ -0.1917013600000000, 0.0000000000000000, -0.0486343300000000 ] - [ 0.0000410800000000, 0.0000000000000000, -0.0000906500000000 ] - [ -0.0014868700000000, -0.0027475400000000, 0.0003011800000000 ] - [ -0.0000029700000000, -0.0000162500000000, 0.0001293000000000 ] - [ -0.0006151600000000, -0.0005201400000000, -0.0003613800000000 ] - [ -0.0000627600000000, -0.0002039300000000, -0.0004940400000000 ] - [ 0.0000117800000000, 0.0000000000000000, -0.0001050300000000 ] - [ -0.0003541800000000, 0.0000000000000000, 0.0017586800000000 ] - [ -0.0016192300000000, -0.0043882800000000, 0.0092260400000000 ] - [ -0.0000290400000000, -0.0002265500000000, 0.0004760400000000 ] - [ -0.0016111600000000, 0.0000000000000000, -0.0019321300000000 ] - [ -0.0000906500000000, 0.0000000000000000, -0.0004880300000000 ] - [ 0.0007404600000000, 0.0020578800000000, -0.0009248600000000 ] - [ -0.0000122900000000, 0.0000316100000000, -0.0001225800000000 ] - [ 0.0034374200000000, 0.0000000000000000, -0.0063437100000000 ] - [ 0.0000924900000000, 0.0000000000000000, -0.0000483500000000 ] - [ 0.0002103800000000, 0.0000000000000000, -0.0007657600000000 ] - [ 0.0000150500000000, 0.0000000000000000, 0.0000825500000000 ] - [ 0.0401061600000000, 0.0203385600000000, 0.0029543100000000 ] - [ 0.0000506300000000, -0.0000166600000000, -0.0001242800000000 ] - [ 0.0010102000000000, -0.0033715300000000, -0.0035126600000000 ] - [ 0.0000211900000000, -0.0000387200000000, 0.0001102900000000 ] - [ 0.0001012600000000, 0.0000000000000000, -0.0001871800000000 ] - [ -0.0000247500000000, 0.0000000000000000, -0.0000426300000000 ] - [ -0.0006151600000000, 0.0005201400000000, -0.0003613800000000 ] - [ -0.0000627600000000, 0.0002039300000000, -0.0004940400000000 ] - [ 0.0047468900000000, 0.0000000000000000, -0.0023306400000000 ] - [ 0.0000299800000000, 0.0000000000000000, 0.0000818400000000 ] - [ 0.0000716200000000, 0.0000000000000000, 0.0012180900000000 ] - [ -0.0001057900000000, 0.0000000000000000, 0.0004789700000000 ] - [ 0.0007404600000000, -0.0020578800000000, -0.0009248600000000 ] - [ -0.0000122900000000, -0.0000316100000000, -0.0001225800000000 ] - [ 0.0002448200000000, 0.0000000000000000, -0.0000329400000000 ] - [ 0.0000722600000000, 0.0000000000000000, 0.0000356400000000 ] - [ -0.0002303500000000, 0.0006716300000000, 0.0006181300000000 ] - [ -0.0000387400000000, 0.0002318900000000, 0.0004776500000000 ] - [ -0.0027520600000000, 0.0021123000000000, -0.0020511100000000 ] - [ 0.0000153200000000, 0.0002283900000000, 0.0004885100000000 ] - [ -0.0000269200000000, -0.0000444100000000, -0.0004946000000000 ] - [ 0.0000077800000000, -0.0002873200000000, -0.0005181900000000 ] - [ 0.0008065700000000, -0.0007068000000000, 0.0002236800000000 ] - [ 0.0000991100000000, 0.0001901400000000, 0.0001875500000000 ] - [ -0.0000791700000000, 0.0001107600000000, 0.0000575400000000 ] - [ -0.0000506100000000, 0.0000365200000000, 0.0000921300000000 ] - [ -0.0000269200000000, 0.0000444100000000, -0.0004946000000000 ] - [ 0.0000077800000000, 0.0002873200000000, -0.0005181900000000 ] - [ -0.0027520600000000, -0.0021123000000000, -0.0020511100000000 ] - [ 0.0000153200000000, -0.0002283900000000, 0.0004885100000000 ] - [ -0.0000869800000000, 0.0001294900000000, -0.0000215000000000 ] - [ 0.0000251100000000, 0.0000373900000000, -0.0001233000000000 ] - [ -0.0001562000000000, 0.0000000000000000, -0.0000311800000000 ] - [ -0.0000811900000000, 0.0000000000000000, -0.0000379700000000 ] - [ -0.0000410700000000, 0.0000000000000000, 0.0000094500000000 ] - [ -0.0000406500000000, 0.0000000000000000, -0.0002345600000000 ] - [ -0.0000791700000000, -0.0001107600000000, 0.0000575400000000 ] - [ -0.0000506100000000, -0.0000365200000000, 0.0000921300000000 ] - [ 0.0002660000000000, -0.0002145600000000, -0.0006234000000000 ] - [ -0.0000287900000000, -0.0001969800000000, -0.0004825900000000 ] - [ 0.0006082000000000, 0.0000000000000000, -0.0004760700000000 ] - [ -0.0001113200000000, 0.0000000000000000, 0.0000161900000000 ] - [ -0.0002303500000000, -0.0006716300000000, 0.0006181300000000 ] - [ -0.0000387400000000, -0.0002318900000000, 0.0004776500000000 ] - [ -0.0002205400000000, 0.0000000000000000, -0.0005795500000000 ] - [ -0.0001037400000000, 0.0000000000000000, -0.0004392400000000 ] - [ 0.0000125600000000, -0.0002353100000000, -0.0002162600000000 ] - [ -0.0001767400000000, 0.0000924100000000, -0.0001318500000000 ] - [ 0.0008381700000000, 0.0000000000000000, -0.0000690800000000 ] - [ 0.0001153700000000, 0.0000000000000000, -0.0000161000000000 ] - [ 0.0005714300000000, 0.0000000000000000, 0.0003905000000000 ] - [ 0.0005673300000000, 0.0000000000000000, 0.0000263500000000 ] - [ -0.0000869800000000, -0.0001294900000000, -0.0000215000000000 ] - [ 0.0000251100000000, -0.0000373900000000, -0.0001233000000000 ] - [ 0.0008065700000000, 0.0007068000000000, 0.0002236800000000 ] - [ 0.0000991100000000, -0.0001901400000000, 0.0001875500000000 ] - [ 0.0016567300000000, 0.0000000000000000, -0.0006482000000000 ] - [ 0.0001199000000000, 0.0000000000000000, -0.0000624700000000 ] - [ 0.0002660000000000, 0.0002145600000000, -0.0006234000000000 ] - [ -0.0000287900000000, 0.0001969800000000, -0.0004825900000000 ] - [ 0.0000287900000000, 0.0000000000000000, -0.0000863600000000 ] - [ 0.0000085200000000, 0.0000000000000000, 0.0001193600000000 ] - [ 0.0079815400000000, 0.0000000000000000, 0.0134869000000000 ] - [ -0.0000837300000000, 0.0000000000000000, 0.0004999800000000 ] - [ 0.0000125600000000, 0.0002353100000000, -0.0002162600000000 ] - [ -0.0001767400000000, -0.0000924100000000, -0.0001318500000000 ] - [ 0.0040372400000000, 0.0000000000000000, -0.0015201900000000 ] - [ -0.0000604300000000, 0.0000000000000000, 0.0001637300000000 ] - [ 0.0303650100000000, 0.0000000000000000, 0.0397742200000000 ] - [ 0.0001566500000000, 0.0000000000000000, 0.0001792100000000 ] - [ 0.0000766100000000, 0.0000000000000000, 0.0001930700000000 ] - [ -0.0000687700000000, 0.0000000000000000, -0.0001073900000000 ] - [ 0.0027488800000000, 0.0000000000000000, -0.0026287100000000 ] - [ 0.0001643800000000, 0.0000000000000000, -0.0001543900000000 ] - [ -0.0008463900000000, 0.0000000000000000, -0.0047960500000000 ] - [ -0.0000901400000000, 0.0000000000000000, 0.0001347100000000 ] - [ 0.0001986300000000, 0.0000000000000000, 0.0000615100000000 ] - [ 0.0006007800000000, 0.0000000000000000, -0.0000351800000000 ] - [ 0.0003087900000000, 0.0000000000000000, 0.0001844800000000 ] - [ -0.0000855600000000, 0.0000000000000000, -0.0001656500000000 ] - [ 0.0001777000000000, 0.0000000000000000, -0.0004296700000000 ] - [ 0.0001658800000000, 0.0000000000000000, -0.0002328200000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002810100000000, 0.0000000000000000, -0.0015510900000000 ] - [ 0.0000477300000000, 0.0000000000000000, -0.0009360600000000 ] - [ -0.0007016500000000, 0.0000000000000000, 0.0010909000000000 ] - [ 0.0000040100000000, 0.0000000000000000, 0.0009752700000000 ] - [ -0.0018077400000000, 0.0000000000000000, -0.0005953700000000 ] - [ 0.0000077400000000, 0.0000000000000000, -0.0008924500000000 ] - [ -0.0007475600000000, 0.0000000000000000, 0.0002749200000000 ] - [ 0.0000388900000000, 0.0000000000000000, 0.0009410600000000 ] - [ -0.0092251100000000, 0.0000000000000000, -0.0059801800000000 ] - [ 0.0001268900000000, 0.0000000000000000, -0.0000268800000000 ] - [ 0.0015553400000000, -0.0039575300000000, -0.0082841500000000 ] - [ -0.0000117600000000, 0.0002134400000000, 0.0004989700000000 ] - [ 0.0000290000000000, 0.0001082800000000, 0.0008220500000000 ] - [ 0.0000632300000000, 0.0002113600000000, 0.0003206300000000 ] - [ -0.0106932700000000, -0.0003428700000000, -0.0067845900000000 ] - [ 0.0000297400000000, -0.0002120900000000, -0.0004874000000000 ] - [ -0.0009657000000000, -0.0032991100000000, 0.0037425200000000 ] - [ 0.0000172600000000, 0.0000241400000000, 0.0001302300000000 ] - [ 0.0014782300000000, -0.0026456900000000, 0.0000011500000000 ] - [ -0.0000332200000000, 0.0000462200000000, 0.0001118200000000 ] - [ -0.0106932700000000, 0.0003428700000000, -0.0067845900000000 ] - [ 0.0000297400000000, 0.0002120900000000, -0.0004874000000000 ] - [ 0.0000290000000000, -0.0001082800000000, 0.0008220500000000 ] - [ 0.0000632300000000, -0.0002113600000000, 0.0003206300000000 ] - [ -0.0424885000000000, 0.0220031600000000, -0.0035535300000000 ] - [ -0.0000121200000000, 0.0000461200000000, -0.0001161200000000 ] - [ -0.0299597700000000, 0.0000000000000000, 0.0137668600000000 ] - [ -0.0000952600000000, 0.0000000000000000, 0.0000529100000000 ] - [ 0.1967299300000000, 0.0000000000000000, 0.0493695700000000 ] - [ -0.0000134900000000, 0.0000000000000000, -0.0000616000000000 ] - [ 0.0014782300000000, 0.0026456900000000, 0.0000011500000000 ] - [ -0.0000332200000000, -0.0000462200000000, 0.0001118200000000 ] - [ 0.0005694200000000, 0.0000660000000000, -0.0006132300000000 ] - [ 0.0000215000000000, -0.0002356500000000, -0.0004805100000000 ] - [ -0.0002031300000000, 0.0000000000000000, 0.0001252500000000 ] - [ 0.0001382500000000, 0.0000000000000000, -0.0017545100000000 ] - [ 0.0015553400000000, 0.0039575300000000, -0.0082841500000000 ] - [ -0.0000117600000000, -0.0002134400000000, 0.0004989700000000 ] - [ 0.0016577400000000, 0.0000000000000000, 0.0009646600000000 ] - [ 0.0000820100000000, 0.0000000000000000, -0.0004797300000000 ] - [ -0.0007749400000000, -0.0020112600000000, 0.0006853500000000 ] - [ -0.0000238900000000, 0.0000314500000000, -0.0001182000000000 ] - [ -0.0031505400000000, 0.0000000000000000, 0.0062627600000000 ] - [ 0.0001017400000000, 0.0000000000000000, 0.0000303500000000 ] - [ -0.0002004000000000, 0.0000000000000000, 0.0009068600000000 ] - [ 0.0000126700000000, 0.0000000000000000, 0.0000694900000000 ] - [ -0.0424885000000000, -0.0220031600000000, -0.0035535300000000 ] - [ -0.0000121200000000, -0.0000461200000000, -0.0001161200000000 ] - [ -0.0009657000000000, 0.0032991100000000, 0.0037425200000000 ] - [ 0.0000172600000000, -0.0000241400000000, 0.0001302300000000 ] - [ -0.0001114600000000, 0.0000000000000000, 0.0000432300000000 ] - [ -0.0000027100000000, 0.0000000000000000, -0.0001068400000000 ] - [ 0.0005694200000000, -0.0000660000000000, -0.0006132300000000 ] - [ 0.0000215000000000, 0.0002356500000000, -0.0004805100000000 ] - [ -0.0047745700000000, 0.0000000000000000, 0.0025002400000000 ] - [ -0.0000565500000000, 0.0000000000000000, 0.0000680900000000 ] - [ -0.0000926900000000, 0.0000000000000000, -0.0002490800000000 ] - [ 0.0000979500000000, 0.0000000000000000, 0.0004886800000000 ] - [ -0.0007749400000000, 0.0020112600000000, 0.0006853500000000 ] - [ -0.0000238900000000, -0.0000314500000000, -0.0001182000000000 ] - [ -0.0000463700000000, 0.0000000000000000, 0.0000507300000000 ] - [ 0.0001202600000000, 0.0000000000000000, -0.0000184100000000 ] - [ 0.0001812700000000, -0.0002595900000000, 0.0003568500000000 ] - [ -0.0000019100000000, 0.0002078300000000, 0.0004974300000000 ] - [ 0.0028477500000000, -0.0017059500000000, 0.0029379500000000 ] - [ 0.0000255200000000, 0.0002136900000000, 0.0004872700000000 ] - [ 0.0000676100000000, -0.0003992800000000, -0.0004817400000000 ] - [ 0.0000323900000000, -0.0001559900000000, -0.0004579700000000 ] - [ -0.0007646400000000, 0.0007749200000000, 0.0000099600000000 ] - [ -0.0000622600000000, -0.0001265000000000, 0.0000516800000000 ] - [ 0.0000411800000000, -0.0000475500000000, 0.0001841500000000 ] - [ 0.0000147700000000, 0.0000273500000000, 0.0001474800000000 ] - [ 0.0000676100000000, 0.0003992800000000, -0.0004817400000000 ] - [ 0.0000323900000000, 0.0001559900000000, -0.0004579700000000 ] - [ 0.0028477500000000, 0.0017059500000000, 0.0029379500000000 ] - [ 0.0000255200000000, -0.0002136900000000, 0.0004872700000000 ] - [ 0.0001238200000000, -0.0000669400000000, -0.0002189000000000 ] - [ 0.0000134200000000, 0.0000256300000000, -0.0001168700000000 ] - [ -0.0000380600000000, 0.0000000000000000, 0.0000144600000000 ] - [ -0.0001137900000000, 0.0000000000000000, 0.0000202900000000 ] - [ 0.0000686300000000, 0.0000000000000000, -0.0001605200000000 ] - [ 0.0000690000000000, 0.0000000000000000, 0.0000828400000000 ] - [ 0.0000411800000000, 0.0000475500000000, 0.0001841500000000 ] - [ 0.0000147700000000, -0.0000273500000000, 0.0001474800000000 ] - [ -0.0003034600000000, -0.0002112000000000, -0.0003605000000000 ] - [ -0.0000120600000000, -0.0002424700000000, -0.0004925900000000 ] - [ -0.0008030800000000, 0.0000000000000000, 0.0005048800000000 ] - [ -0.0000823200000000, 0.0000000000000000, 0.0000014100000000 ] - [ 0.0001812700000000, 0.0002595900000000, 0.0003568500000000 ] - [ -0.0000019100000000, -0.0002078300000000, 0.0004974300000000 ] - [ 0.0001978900000000, 0.0000000000000000, -0.0003830500000000 ] - [ 0.0000947800000000, 0.0000000000000000, -0.0005272800000000 ] - [ -0.0000479200000000, 0.0002901000000000, -0.0000327500000000 ] - [ 0.0001408300000000, -0.0000304300000000, -0.0001095900000000 ] - [ -0.0006684800000000, 0.0000000000000000, 0.0000543000000000 ] - [ 0.0000770300000000, 0.0000000000000000, -0.0000012300000000 ] - [ -0.0005372700000000, 0.0000000000000000, -0.0002434200000000 ] - [ -0.0005415200000000, 0.0000000000000000, 0.0001272800000000 ] - [ 0.0001238200000000, 0.0000669400000000, -0.0002189000000000 ] - [ 0.0000134200000000, -0.0000256300000000, -0.0001168700000000 ] - [ -0.0007646400000000, -0.0007749200000000, 0.0000099600000000 ] - [ -0.0000622600000000, 0.0001265000000000, 0.0000516800000000 ] - [ -0.0016407800000000, 0.0000000000000000, 0.0005520700000000 ] - [ -0.0001460300000000, 0.0000000000000000, -0.0000888700000000 ] - [ -0.0003034600000000, 0.0002112000000000, -0.0003605000000000 ] - [ -0.0000120600000000, 0.0002424700000000, -0.0004925900000000 ] - [ -0.0000547700000000, 0.0000000000000000, 0.0002453800000000 ] - [ -0.0000354300000000, 0.0000000000000000, 0.0000302000000000 ] - [ -0.0082527000000000, 0.0000000000000000, -0.0124365200000000 ] - [ 0.0000745300000000, 0.0000000000000000, 0.0004678000000000 ] - [ -0.0000479200000000, -0.0002901000000000, -0.0000327500000000 ] - [ 0.0001408300000000, 0.0000304300000000, -0.0001095900000000 ] - [ -0.0042681700000000, 0.0000000000000000, 0.0018502200000000 ] - [ -0.0001629200000000, 0.0000000000000000, 0.0001528500000000 ] - [ -0.0304463600000000, 0.0000000000000000, -0.0389238800000000 ] - [ 0.0000758900000000, 0.0000000000000000, 0.0001382800000000 ] - [ -0.0002936900000000, 0.0000000000000000, -0.0004869900000000 ] - [ -0.0001545200000000, 0.0000000000000000, -0.0002091300000000 ] - [ -0.0025690300000000, 0.0000000000000000, 0.0023257600000000 ] - [ 0.0000682400000000, 0.0000000000000000, -0.0001631300000000 ] - [ 0.0007585600000000, 0.0000000000000000, 0.0050090600000000 ] - [ -0.0001333300000000, 0.0000000000000000, 0.0001821100000000 ] - [ 0.0000311100000000, 0.0000000000000000, 0.0002556100000000 ] - [ -0.0003701800000000, 0.0000000000000000, 0.0003525400000000 ] - [ -0.0005582100000000, 0.0000000000000000, -0.0004998700000000 ] - [ -0.0001382200000000, 0.0000000000000000, -0.0001504100000000 ] - [ 0.0000513900000000, 0.0000000000000000, 0.0001125400000000 ] - [ 0.0000707600000000, 0.0000000000000000, -0.0000889600000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000041800000000, -0.0002900100000000, -0.0009332600000000 ] - [ -0.0000011700000000, -0.0000164400000000, -0.0009346800000000 ] - [ 0.0000015900000000, -0.0001350300000000, 0.0009309800000000 ] - [ -0.0000017900000000, 0.0000163300000000, 0.0009343200000000 ] - [ -0.0000009100000000, -0.0004529500000000, -0.0009373700000000 ] - [ -0.0000012700000000, -0.0000194100000000, -0.0009345200000000 ] - [ -0.0000002000000000, 0.0008088700000000, 0.0009248000000000 ] - [ -0.0000016900000000, 0.0000162100000000, 0.0009351000000000 ] - [ 0.0001101300000000, -0.0058996500000000, 0.0000420800000000 ] - [ 0.0000962100000000, -0.0000018100000000, 0.0000082300000000 ] - [ 0.0065454400000000, 0.0036394100000000, 0.0050074900000000 ] - [ -0.0000287300000000, 0.0002104800000000, 0.0004964400000000 ] - [ -0.0001213300000000, 0.0000930600000000, 0.0006171600000000 ] - [ 0.0003513400000000, 0.0001281700000000, 0.0006186000000000 ] - [ 0.0005917700000000, 0.0583081700000000, -0.0255568900000000 ] - [ 0.0000232800000000, -0.0002187700000000, -0.0004968100000000 ] - [ 0.0028447800000000, 0.0046340400000000, -0.0018650000000000 ] - [ 0.0000202000000000, 0.0000339500000000, 0.0001183700000000 ] - [ 0.0025347100000000, -0.0024864400000000, -0.0052134900000000 ] - [ -0.0000145600000000, 0.0000320200000000, 0.0001256900000000 ] - [ -0.0005923800000000, 0.0562831400000000, 0.0223919900000000 ] - [ 0.0000173000000000, 0.0002217300000000, -0.0004782600000000 ] - [ 0.0001631800000000, -0.0003452500000000, 0.0003592300000000 ] - [ -0.0003095700000000, -0.0003114500000000, 0.0003562200000000 ] - [ -0.0220421800000000, 0.0231924300000000, -0.0021373900000000 ] - [ 0.0000108000000000, 0.0000272600000000, -0.0001207700000000 ] - [ -0.0002338000000000, 0.0047290600000000, 0.0001006600000000 ] - [ -0.0000964900000000, -0.0000206700000000, -0.0000086700000000 ] - [ 0.0011143800000000, -0.2339680400000000, 0.0024950700000000 ] - [ 0.0000137300000000, -0.0000104900000000, -0.0000755300000000 ] - [ -0.0025602000000000, -0.0025234900000000, 0.0054305200000000 ] - [ -0.0000222700000000, -0.0000310500000000, 0.0001149700000000 ] - [ -0.0002168300000000, -0.0000719900000000, -0.0007787300000000 ] - [ -0.0000172900000000, -0.0001377500000000, -0.0005961300000000 ] - [ -0.0000963200000000, -0.0000639700000000, 0.0000087000000000 ] - [ -0.0000957900000000, 0.0017000400000000, 0.0000095900000000 ] - [ -0.0066273600000000, 0.0032262100000000, -0.0040694000000000 ] - [ -0.0000120100000000, -0.0002283600000000, 0.0004783400000000 ] - [ 0.0000294500000000, 0.0023946000000000, -0.0004893000000000 ] - [ -0.0000032900000000, -0.0000010700000000, -0.0004839100000000 ] - [ 0.0009329200000000, 0.0023634600000000, -0.0011872900000000 ] - [ -0.0000188300000000, 0.0000302200000000, -0.0001213400000000 ] - [ 0.0000836500000000, 0.0011933500000000, 0.0000051200000000 ] - [ 0.0000959700000000, 0.0000610400000000, -0.0000088200000000 ] - [ 0.0000174000000000, 0.0043196200000000, 0.0001117100000000 ] - [ 0.0000137400000000, 0.0000038100000000, 0.0000753800000000 ] - [ 0.0212183200000000, 0.0229513500000000, 0.0017368100000000 ] - [ 0.0000275600000000, -0.0000355600000000, -0.0001197200000000 ] - [ -0.0028184300000000, 0.0045700700000000, 0.0020920600000000 ] - [ 0.0000181300000000, -0.0000290300000000, 0.0001220400000000 ] - [ -0.0000119600000000, 0.0000021300000000, -0.0000766300000000 ] - [ -0.0000136700000000, -0.0000039000000000, -0.0000743100000000 ] - [ 0.0001795400000000, 0.0003761800000000, -0.0001982700000000 ] - [ -0.0000230300000000, 0.0003015200000000, -0.0003779500000000 ] - [ -0.0000052400000000, 0.0040731600000000, 0.0000841100000000 ] - [ -0.0000136000000000, 0.0000145700000000, 0.0000744700000000 ] - [ -0.0000041900000000, -0.0001154300000000, 0.0004842700000000 ] - [ -0.0000033700000000, -0.0000127500000000, 0.0004838000000000 ] - [ -0.0009791900000000, 0.0023150200000000, 0.0009610400000000 ] - [ -0.0000178000000000, -0.0000329200000000, -0.0001191600000000 ] - [ 0.0001001400000000, -0.0000352800000000, 0.0000086800000000 ] - [ 0.0000963400000000, -0.0000035200000000, 0.0000087700000000 ] - [ -0.0000562600000000, -0.0001239700000000, 0.0006923600000000 ] - [ -0.0000257700000000, 0.0002128700000000, 0.0004873200000000 ] - [ 0.0026604200000000, 0.0027955300000000, 0.0106456800000000 ] - [ 0.0000212800000000, 0.0002197700000000, 0.0004888900000000 ] - [ 0.0000385700000000, -0.0001390100000000, -0.0005081800000000 ] - [ 0.0000127800000000, -0.0002006500000000, -0.0005084000000000 ] - [ 0.0006559100000000, 0.0001456600000000, 0.0001989500000000 ] - [ -0.0001456100000000, 0.0000759700000000, 0.0001589600000000 ] - [ 0.0000344100000000, 0.0000338900000000, 0.0000555400000000 ] - [ -0.0000318800000000, 0.0000528700000000, 0.0001522600000000 ] - [ 0.0000015500000000, 0.0003032200000000, -0.0004675100000000 ] - [ 0.0000277900000000, 0.0002406700000000, -0.0004671800000000 ] - [ -0.0026460500000000, 0.0023969400000000, -0.0097154600000000 ] - [ 0.0000194900000000, -0.0002209400000000, 0.0004863000000000 ] - [ 0.0000213000000000, 0.0000086100000000, -0.0001266800000000 ] - [ 0.0000292600000000, 0.0000172900000000, -0.0001264400000000 ] - [ -0.0000972600000000, -0.0000119300000000, -0.0000081300000000 ] - [ -0.0000965000000000, 0.0000292200000000, -0.0000099400000000 ] - [ 0.0000136500000000, -0.0000283000000000, -0.0000749700000000 ] - [ 0.0000141200000000, -0.0000283500000000, -0.0000749800000000 ] - [ -0.0000724300000000, -0.0000297600000000, 0.0001853700000000 ] - [ -0.0000049500000000, -0.0000106900000000, 0.0000879100000000 ] - [ -0.0003387800000000, 0.0000254100000000, 0.0004909400000000 ] - [ -0.0000209500000000, -0.0002197300000000, -0.0004899600000000 ] - [ -0.0000863100000000, -0.0003396800000000, 0.0000056800000000 ] - [ -0.0000968200000000, -0.0000016900000000, 0.0000087600000000 ] - [ 0.0000100700000000, -0.0005410100000000, 0.0002827100000000 ] - [ -0.0000148200000000, -0.0002259800000000, 0.0004874100000000 ] - [ -0.0000095700000000, 0.0001867100000000, -0.0004841800000000 ] - [ -0.0000031600000000, -0.0000042800000000, -0.0004838000000000 ] - [ -0.0001874200000000, 0.0000176300000000, -0.0000132200000000 ] - [ 0.0000886000000000, -0.0000234000000000, -0.0001176700000000 ] - [ 0.0000820800000000, 0.0012548300000000, 0.0000006700000000 ] - [ 0.0000962600000000, 0.0000091900000000, -0.0000087100000000 ] - [ 0.0000130800000000, 0.0002686300000000, 0.0000749400000000 ] - [ 0.0000135700000000, 0.0002686500000000, 0.0000760000000000 ] - [ 0.0000159400000000, -0.0000543100000000, -0.0001129600000000 ] - [ 0.0000091600000000, -0.0000459100000000, -0.0001140200000000 ] - [ -0.0006205000000000, 0.0000791400000000, 0.0000399800000000 ] - [ 0.0001835700000000, 0.0000131100000000, 0.0000811500000000 ] - [ -0.0000107500000000, -0.0011239100000000, -0.0000566700000000 ] - [ -0.0000134400000000, -0.0001202300000000, -0.0000750200000000 ] - [ 0.0002996700000000, 0.0004640700000000, -0.0014672200000000 ] - [ -0.0000198800000000, 0.0002190000000000, -0.0004847600000000 ] - [ -0.0000134400000000, 0.0000223000000000, 0.0000776200000000 ] - [ -0.0000134400000000, 0.0000271200000000, 0.0000744300000000 ] - [ -0.0000711100000000, 0.0024850100000000, 0.0004952000000000 ] - [ -0.0000034400000000, 0.0000015600000000, 0.0004837300000000 ] - [ 0.0001497600000000, -0.0000438000000000, -0.0002309800000000 ] - [ -0.0001262700000000, -0.0000855700000000, -0.0001224600000000 ] - [ -0.0001012400000000, -0.0010097200000000, 0.0001574000000000 ] - [ -0.0001116900000000, -0.0000083700000000, 0.0001583700000000 ] - [ 0.0001132400000000, 0.0208637600000000, -0.0001067700000000 ] - [ 0.0001152000000000, -0.0000017400000000, 0.0001586100000000 ] - [ -0.0001097300000000, 0.0002803300000000, -0.0001589700000000 ] - [ -0.0001121300000000, 0.0000075800000000, -0.0001584600000000 ] - [ 0.0001162400000000, 0.0158573800000000, -0.0001914600000000 ] - [ 0.0001153400000000, -0.0000062200000000, -0.0001586900000000 ] - [ -0.0000737200000000, 0.0006053400000000, 0.0001307100000000 ] - [ -0.0001118800000000, 0.0000054900000000, 0.0001584000000000 ] - [ 0.0001152100000000, 0.0000838100000000, 0.0001579900000000 ] - [ 0.0001137700000000, 0.0001001100000000, 0.0001586500000000 ] - [ -0.0001229600000000, 0.0002623400000000, -0.0001585200000000 ] - [ -0.0001118700000000, 0.0000110800000000, -0.0001581400000000 ] - [ 0.0001146500000000, -0.0000284100000000, -0.0001587500000000 ] - [ 0.0001167000000000, -0.0000426500000000, -0.0001588200000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0005678900000000, 0.0000000000000000, -0.0000055200000000 ] - [ 0.0002821800000000, 0.0000000000000000, -0.0009003100000000 ] - [ 0.0012223300000000, 0.0000000000000000, 0.0009694900000000 ] - [ 0.0003350400000000, 0.0000000000000000, 0.0008429300000000 ] - [ -0.0000149000000000, 0.0000000000000000, -0.0018770800000000 ] - [ 0.0003591700000000, 0.0000000000000000, -0.0010256600000000 ] - [ 0.0001697200000000, 0.0000000000000000, 0.0041694000000000 ] - [ 0.0002717300000000, 0.0000000000000000, 0.0009651100000000 ] - [ 0.0013837800000000, 0.0000000000000000, 0.0025934200000000 ] - [ 0.0001304200000000, 0.0000000000000000, 0.0000776300000000 ] - [ 0.0057582400000000, 0.0036099600000000, 0.0052392700000000 ] - [ -0.0000036400000000, 0.0003306800000000, 0.0005134500000000 ] - [ 0.0000680400000000, 0.0004001900000000, 0.0004331900000000 ] - [ 0.0000891300000000, 0.0003097800000000, 0.0004543700000000 ] - [ 0.0032916700000000, -0.0334480400000000, 0.0351121800000000 ] - [ 0.0000324300000000, -0.0001389500000000, -0.0004648400000000 ] - [ -0.0034232900000000, -0.0022692900000000, 0.0003858400000000 ] - [ -0.0000819000000000, 0.0000485500000000, 0.0001174200000000 ] - [ 0.0032779500000000, -0.0044633300000000, 0.0108495600000000 ] - [ -0.0001049300000000, 0.0000163300000000, 0.0001206400000000 ] - [ 0.0032916700000000, 0.0334480400000000, 0.0351121800000000 ] - [ 0.0000324300000000, 0.0001389500000000, -0.0004648400000000 ] - [ 0.0000680400000000, -0.0004001900000000, 0.0004331900000000 ] - [ 0.0000891300000000, -0.0003097800000000, 0.0004543700000000 ] - [ 0.0036207300000000, 0.0002548600000000, 0.0107146500000000 ] - [ -0.0000527000000000, 0.0000174100000000, -0.0001664000000000 ] - [ -0.0135962900000000, 0.0000000000000000, 0.0390724900000000 ] - [ -0.0000321100000000, 0.0000000000000000, -0.0000051100000000 ] - [ -0.0513720400000000, 0.0000000000000000, -0.3115862600000000 ] - [ -0.0000006100000000, 0.0000000000000000, 0.0000039600000000 ] - [ 0.0032779500000000, 0.0044633300000000, 0.0108495600000000 ] - [ -0.0001049300000000, -0.0000163300000000, 0.0001206400000000 ] - [ 0.0000122600000000, 0.0000198800000000, -0.0003425600000000 ] - [ -0.0000374500000000, -0.0003709300000000, -0.0004809500000000 ] - [ 0.0004131300000000, 0.0000000000000000, 0.0001825400000000 ] - [ -0.0002445900000000, 0.0000000000000000, -0.0005771200000000 ] - [ 0.0057582400000000, -0.0036099600000000, 0.0052392700000000 ] - [ -0.0000036400000000, -0.0003306800000000, 0.0005134500000000 ] - [ -0.0043164800000000, 0.0000000000000000, -0.0018808700000000 ] - [ 0.0007406400000000, 0.0000000000000000, -0.0005044100000000 ] - [ 0.0009281300000000, -0.0014188800000000, 0.0012644000000000 ] - [ -0.0001073800000000, 0.0000311600000000, -0.0000930100000000 ] - [ -0.0024053200000000, 0.0000000000000000, -0.0017756000000000 ] - [ 0.0001278700000000, 0.0000000000000000, -0.0000461100000000 ] - [ 0.0008663200000000, 0.0000000000000000, -0.0008943600000000 ] - [ 0.0000074500000000, 0.0000000000000000, -0.0000631400000000 ] - [ 0.0036207300000000, -0.0002548600000000, 0.0107146500000000 ] - [ -0.0000527000000000, -0.0000174100000000, -0.0001664000000000 ] - [ -0.0034232900000000, 0.0022692900000000, 0.0003858400000000 ] - [ -0.0000819000000000, -0.0000485500000000, 0.0001174200000000 ] - [ 0.0001085500000000, 0.0000000000000000, 0.0007723400000000 ] - [ -0.0000460600000000, 0.0000000000000000, -0.0001267300000000 ] - [ 0.0000122600000000, -0.0000198800000000, -0.0003425600000000 ] - [ -0.0000374500000000, 0.0003709300000000, -0.0004809500000000 ] - [ -0.0024272100000000, 0.0000000000000000, 0.0020383600000000 ] - [ -0.0000067100000000, 0.0000000000000000, 0.0002488100000000 ] - [ -0.0002865200000000, 0.0000000000000000, 0.0006008700000000 ] - [ 0.0006812400000000, 0.0000000000000000, 0.0005452000000000 ] - [ 0.0009281300000000, 0.0014188800000000, 0.0012644000000000 ] - [ -0.0001073800000000, -0.0000311600000000, -0.0000930100000000 ] - [ 0.0001861300000000, 0.0000000000000000, -0.0000917000000000 ] - [ 0.0002080000000000, 0.0000000000000000, 0.0000182800000000 ] - [ 0.0006065700000000, 0.0028855700000000, 0.0011567700000000 ] - [ 0.0000236800000000, 0.0002802700000000, 0.0004794300000000 ] - [ -0.0003998300000000, 0.0134291100000000, 0.0137459200000000 ] - [ 0.0000206100000000, 0.0001190600000000, 0.0004594000000000 ] - [ 0.0000230300000000, 0.0001969100000000, -0.0004087000000000 ] - [ 0.0000693600000000, -0.0002529500000000, -0.0005246400000000 ] - [ 0.0006166000000000, -0.0003319200000000, 0.0006579400000000 ] - [ -0.0001304700000000, 0.0000091100000000, 0.0000817300000000 ] - [ -0.0001107100000000, 0.0000793600000000, -0.0000548400000000 ] - [ -0.0000842200000000, 0.0001514600000000, -0.0000949100000000 ] - [ 0.0000230300000000, -0.0001969100000000, -0.0004087000000000 ] - [ 0.0000693600000000, 0.0002529500000000, -0.0005246400000000 ] - [ -0.0003998300000000, -0.0134291100000000, 0.0137459200000000 ] - [ 0.0000206100000000, -0.0001190600000000, 0.0004594000000000 ] - [ -0.0001186000000000, 0.0002507500000000, 0.0000750000000000 ] - [ -0.0000394000000000, 0.0000622600000000, -0.0000710100000000 ] - [ -0.0000860100000000, 0.0000000000000000, -0.0000339000000000 ] - [ -0.0001238300000000, 0.0000000000000000, -0.0001122100000000 ] - [ -0.0001454400000000, 0.0000000000000000, 0.0001204500000000 ] - [ 0.0000997700000000, 0.0000000000000000, 0.0001220900000000 ] - [ -0.0001107100000000, -0.0000793600000000, -0.0000548400000000 ] - [ -0.0000842200000000, -0.0001514600000000, -0.0000949100000000 ] - [ 0.0004797800000000, 0.0011924600000000, -0.0001420900000000 ] - [ -0.0000267800000000, -0.0003013200000000, -0.0005130300000000 ] - [ 0.0005437900000000, 0.0000000000000000, 0.0007530500000000 ] - [ -0.0000691200000000, 0.0000000000000000, 0.0000043600000000 ] - [ 0.0006065700000000, -0.0028855700000000, 0.0011567700000000 ] - [ 0.0000236800000000, -0.0002802700000000, 0.0004794300000000 ] - [ -0.0004843000000000, 0.0000000000000000, -0.0001797400000000 ] - [ 0.0008167000000000, 0.0000000000000000, -0.0004738000000000 ] - [ 0.0000098000000000, 0.0001718500000000, 0.0000785000000000 ] - [ -0.0001588800000000, -0.0000315300000000, -0.0000610800000000 ] - [ 0.0017797200000000, 0.0000000000000000, 0.0012551700000000 ] - [ 0.0001989000000000, 0.0000000000000000, -0.0000292500000000 ] - [ 0.0000679600000000, 0.0000000000000000, 0.0003166400000000 ] - [ -0.0003039000000000, 0.0000000000000000, 0.0003156100000000 ] - [ -0.0001186000000000, -0.0002507500000000, 0.0000750000000000 ] - [ -0.0000394000000000, -0.0000622600000000, -0.0000710100000000 ] - [ 0.0006166000000000, 0.0003319200000000, 0.0006579400000000 ] - [ -0.0001304700000000, -0.0000091100000000, 0.0000817300000000 ] - [ 0.0005923500000000, 0.0000000000000000, -0.0038333300000000 ] - [ -0.0000272300000000, 0.0000000000000000, -0.0004062400000000 ] - [ 0.0004797800000000, -0.0011924600000000, -0.0001420900000000 ] - [ -0.0000267800000000, 0.0003013200000000, -0.0005130300000000 ] - [ -0.0001807200000000, 0.0000000000000000, -0.0008921500000000 ] - [ 0.0000308400000000, 0.0000000000000000, 0.0001756800000000 ] - [ 0.0195488100000000, 0.0000000000000000, 0.0030477500000000 ] - [ 0.0007132200000000, 0.0000000000000000, 0.0004713300000000 ] - [ 0.0000098000000000, -0.0001718500000000, 0.0000785000000000 ] - [ -0.0001588800000000, 0.0000315300000000, -0.0000610800000000 ] - [ -0.0000333200000000, 0.0000000000000000, 0.0002639400000000 ] - [ -0.0004608800000000, 0.0000000000000000, 0.0002235800000000 ] - [ 0.0256161200000000, 0.0000000000000000, 0.1103377900000000 ] - [ -0.0002581200000000, 0.0000000000000000, 0.0001264900000000 ] - [ 0.0002522700000000, 0.0000000000000000, -0.0007080200000000 ] - [ -0.0005226500000000, 0.0000000000000000, -0.0001637700000000 ] - [ 0.0010724400000000, 0.0000000000000000, -0.0027447700000000 ] - [ -0.0002648800000000, 0.0000000000000000, -0.0000972200000000 ] - [ -0.0090756500000000, 0.0000000000000000, 0.0035156200000000 ] - [ -0.0004744200000000, 0.0000000000000000, 0.0003073800000000 ] - [ -0.0001684300000000, 0.0000000000000000, -0.0000485100000000 ] - [ -0.0000922000000000, 0.0000000000000000, 0.0003112300000000 ] - [ 0.0015621500000000, 0.0000000000000000, -0.0000544400000000 ] - [ -0.0005080300000000, 0.0000000000000000, -0.0001542400000000 ] - [ -0.0002173500000000, 0.0000000000000000, -0.0004129900000000 ] - [ 0.0003288500000000, 0.0000000000000000, -0.0001076600000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005640400000000, 0.0000000000000000, -0.0018588000000000 ] - [ -0.0002815600000000, 0.0000000000000000, -0.0009691400000000 ] - [ -0.0012178200000000, 0.0000000000000000, 0.0008909200000000 ] - [ -0.0003352700000000, 0.0000000000000000, 0.0010271600000000 ] - [ 0.0000185000000000, 0.0000000000000000, -0.0000056000000000 ] - [ -0.0003583900000000, 0.0000000000000000, -0.0008460900000000 ] - [ -0.0001864900000000, 0.0000000000000000, -0.0022922000000000 ] - [ -0.0002722700000000, 0.0000000000000000, 0.0009057500000000 ] - [ -0.0011972700000000, 0.0000000000000000, -0.0025327500000000 ] - [ 0.0000629900000000, 0.0000000000000000, -0.0000600000000000 ] - [ -0.0058038600000000, -0.0032173800000000, -0.0042704200000000 ] - [ -0.0000374600000000, 0.0001097400000000, 0.0004615900000000 ] - [ -0.0000277400000000, 0.0000392700000000, 0.0005384300000000 ] - [ -0.0000466800000000, 0.0001288800000000, 0.0005200700000000 ] - [ -0.0031963900000000, 0.0341590400000000, -0.0366704300000000 ] - [ 0.0000083400000000, -0.0003015400000000, -0.0005101900000000 ] - [ 0.0034641600000000, 0.0023254000000000, -0.0001811300000000 ] - [ 0.0001191200000000, 0.0000145700000000, 0.0001230500000000 ] - [ -0.0033256600000000, 0.0046136100000000, -0.0108264500000000 ] - [ 0.0000675400000000, 0.0000463200000000, 0.0001202600000000 ] - [ -0.0031963900000000, -0.0341590400000000, -0.0366704300000000 ] - [ 0.0000083400000000, 0.0003015400000000, -0.0005101900000000 ] - [ -0.0000277400000000, -0.0000392700000000, 0.0005384300000000 ] - [ -0.0000466800000000, -0.0001288800000000, 0.0005200700000000 ] - [ -0.0033136000000000, -0.0002991500000000, -0.0108310000000000 ] - [ 0.0000902300000000, 0.0000453200000000, -0.0000742000000000 ] - [ 0.0148151400000000, 0.0000000000000000, -0.0410560400000000 ] - [ -0.0001611900000000, 0.0000000000000000, -0.0000122100000000 ] - [ 0.0466591900000000, 0.0000000000000000, 0.3072439400000000 ] - [ 0.0000284100000000, 0.0000000000000000, -0.0001549900000000 ] - [ -0.0033256600000000, -0.0046136100000000, -0.0108264500000000 ] - [ 0.0000675400000000, -0.0000463200000000, 0.0001202600000000 ] - [ -0.0000617800000000, -0.0004681400000000, -0.0006312700000000 ] - [ -0.0000044300000000, -0.0000705700000000, -0.0004934600000000 ] - [ -0.0006090100000000, 0.0000000000000000, -0.0001671000000000 ] - [ 0.0000509200000000, 0.0000000000000000, 0.0006012000000000 ] - [ -0.0058038600000000, 0.0032173800000000, -0.0042704200000000 ] - [ -0.0000374600000000, -0.0001097400000000, 0.0004615900000000 ] - [ 0.0043366000000000, 0.0000000000000000, 0.0009158400000000 ] - [ -0.0007393800000000, 0.0000000000000000, -0.0004637700000000 ] - [ -0.0009711500000000, 0.0014799100000000, -0.0014997400000000 ] - [ 0.0000700700000000, 0.0000319600000000, -0.0001473800000000 ] - [ 0.0026136900000000, 0.0000000000000000, 0.0017448100000000 ] - [ 0.0000651500000000, 0.0000000000000000, 0.0000283300000000 ] - [ -0.0008069400000000, 0.0000000000000000, 0.0010191000000000 ] - [ 0.0000203300000000, 0.0000000000000000, 0.0002133300000000 ] - [ -0.0033136000000000, 0.0002991500000000, -0.0108310000000000 ] - [ 0.0000902300000000, -0.0000453200000000, -0.0000742000000000 ] - [ 0.0034641600000000, -0.0023254000000000, -0.0001811300000000 ] - [ 0.0001191200000000, -0.0000145700000000, 0.0001230500000000 ] - [ -0.0001220300000000, 0.0000000000000000, -0.0009139000000000 ] - [ 0.0000181200000000, 0.0000000000000000, -0.0000234200000000 ] - [ -0.0000617800000000, 0.0004681400000000, -0.0006312700000000 ] - [ -0.0000044300000000, 0.0000705700000000, -0.0004934600000000 ] - [ 0.0024029900000000, 0.0000000000000000, -0.0018914700000000 ] - [ -0.0000203000000000, 0.0000000000000000, -0.0000981100000000 ] - [ 0.0002878900000000, 0.0000000000000000, 0.0003676800000000 ] - [ -0.0006814500000000, 0.0000000000000000, 0.0004222500000000 ] - [ -0.0009711500000000, -0.0014799100000000, -0.0014997400000000 ] - [ 0.0000700700000000, -0.0000319600000000, -0.0001473800000000 ] - [ 0.0000133300000000, 0.0000000000000000, 0.0001071300000000 ] - [ -0.0000140400000000, 0.0000000000000000, -0.0000012300000000 ] - [ -0.0006459200000000, -0.0024411700000000, -0.0001727600000000 ] - [ -0.0000642000000000, 0.0001599700000000, 0.0004954000000000 ] - [ 0.0004423600000000, -0.0128316000000000, -0.0126898100000000 ] - [ 0.0000203300000000, 0.0003214100000000, 0.0005157400000000 ] - [ 0.0000173500000000, -0.0006353700000000, -0.0005662200000000 ] - [ -0.0000280400000000, -0.0001885700000000, -0.0004510200000000 ] - [ -0.0005743500000000, 0.0003899300000000, -0.0004205400000000 ] - [ 0.0001670200000000, 0.0000541100000000, 0.0001594200000000 ] - [ 0.0000713300000000, -0.0000146000000000, 0.0002948900000000 ] - [ 0.0000472600000000, -0.0000866900000000, 0.0003330600000000 ] - [ 0.0000173500000000, 0.0006353700000000, -0.0005662200000000 ] - [ -0.0000280400000000, 0.0001885700000000, -0.0004510200000000 ] - [ 0.0004423600000000, 0.0128316000000000, -0.0126898100000000 ] - [ 0.0000203300000000, -0.0003214100000000, 0.0005157400000000 ] - [ 0.0001536100000000, -0.0001851000000000, -0.0003134800000000 ] - [ 0.0000772500000000, 0.0000010000000000, -0.0001692700000000 ] - [ -0.0001074800000000, 0.0000000000000000, 0.0000178800000000 ] - [ -0.0000713200000000, 0.0000000000000000, 0.0000928600000000 ] - [ 0.0001720100000000, 0.0000000000000000, -0.0002707100000000 ] - [ -0.0000703200000000, 0.0000000000000000, -0.0002693400000000 ] - [ 0.0000713300000000, 0.0000146000000000, 0.0002948900000000 ] - [ 0.0000472600000000, 0.0000866900000000, 0.0003330600000000 ] - [ -0.0005187700000000, -0.0016103800000000, -0.0008435800000000 ] - [ -0.0000142300000000, -0.0001389100000000, -0.0004622400000000 ] - [ -0.0007093100000000, 0.0000000000000000, -0.0007307800000000 ] - [ -0.0001242900000000, 0.0000000000000000, 0.0000127800000000 ] - [ -0.0006459200000000, 0.0024411700000000, -0.0001727600000000 ] - [ -0.0000642000000000, -0.0001599700000000, 0.0004954000000000 ] - [ 0.0004666100000000, 0.0000000000000000, -0.0007812500000000 ] - [ -0.0008164600000000, 0.0000000000000000, -0.0004926500000000 ] - [ -0.0000467500000000, -0.0001115600000000, -0.0003188900000000 ] - [ 0.0001201900000000, 0.0000942300000000, -0.0001790400000000 ] - [ -0.0015918700000000, 0.0000000000000000, -0.0012595500000000 ] - [ -0.0000053500000000, 0.0000000000000000, 0.0000116700000000 ] - [ -0.0000332000000000, 0.0000000000000000, -0.0001623400000000 ] - [ 0.0003297200000000, 0.0000000000000000, -0.0001630300000000 ] - [ 0.0001536100000000, 0.0001851000000000, -0.0003134800000000 ] - [ 0.0000772500000000, -0.0000010000000000, -0.0001692700000000 ] - [ -0.0005743500000000, -0.0003899300000000, -0.0004205400000000 ] - [ 0.0001670200000000, -0.0000541100000000, 0.0001594200000000 ] - [ -0.0006084100000000, 0.0000000000000000, 0.0036659200000000 ] - [ -0.0000005800000000, 0.0000000000000000, 0.0002526100000000 ] - [ -0.0005187700000000, 0.0016103800000000, -0.0008435800000000 ] - [ -0.0000142300000000, 0.0001389100000000, -0.0004622400000000 ] - [ 0.0001512700000000, 0.0000000000000000, 0.0010387100000000 ] - [ -0.0000580400000000, 0.0000000000000000, -0.0000253800000000 ] - [ -0.0196870500000000, 0.0000000000000000, -0.0020642100000000 ] - [ -0.0007127100000000, 0.0000000000000000, 0.0004962100000000 ] - [ -0.0000467500000000, 0.0001115600000000, -0.0003188900000000 ] - [ 0.0001201900000000, -0.0000942300000000, -0.0001790400000000 ] - [ -0.0001863700000000, 0.0000000000000000, 0.0000267500000000 ] - [ 0.0002327100000000, 0.0000000000000000, 0.0000937000000000 ] - [ -0.0226217600000000, 0.0000000000000000, -0.1025908800000000 ] - [ 0.0004860400000000, 0.0000000000000000, 0.0001903100000000 ] - [ -0.0004647800000000, 0.0000000000000000, 0.0003782800000000 ] - [ 0.0002944000000000, 0.0000000000000000, -0.0001526600000000 ] - [ -0.0008554300000000, 0.0000000000000000, 0.0024879500000000 ] - [ 0.0004930900000000, 0.0000000000000000, -0.0002195100000000 ] - [ 0.0088454800000000, 0.0000000000000000, -0.0032467100000000 ] - [ 0.0002459000000000, 0.0000000000000000, 0.0000107600000000 ] - [ 0.0003969400000000, 0.0000000000000000, 0.0003639900000000 ] - [ 0.0003139700000000, 0.0000000000000000, 0.0000069000000000 ] - [ -0.0017954400000000, 0.0000000000000000, -0.0002590600000000 ] - [ 0.0002789000000000, 0.0000000000000000, -0.0001621000000000 ] - [ 0.0004444800000000, 0.0000000000000000, 0.0000922300000000 ] - [ -0.0000955200000000, 0.0000000000000000, -0.0002087200000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0096184100000000, 0.0000000000000000, -0.0008772800000000 ] - [ 0.0019761800000000, 0.0000000000000000, -0.0009347200000000 ] - [ 0.0021533800000000, 0.0000000000000000, 0.0008090900000000 ] - [ 0.0021566400000000, 0.0000000000000000, 0.0010572900000000 ] - [ 0.0021817500000000, 0.0000000000000000, -0.0011014700000000 ] - [ 0.0021839300000000, 0.0000000000000000, -0.0007703400000000 ] - [ -0.0063551000000000, 0.0000000000000000, 0.0009346900000000 ] - [ 0.0019730100000000, 0.0000000000000000, 0.0009351500000000 ] - [ 0.0009102400000000, 0.0000000000000000, -0.0000667100000000 ] - [ 0.0005665300000000, 0.0000000000000000, 0.0002002200000000 ] - [ 0.0008735700000000, 0.0018959100000000, 0.0009149500000000 ] - [ -0.0000162700000000, 0.0008804000000000, 0.0006893100000000 ] - [ 0.0009186300000000, -0.0014583700000000, 0.0000633700000000 ] - [ 0.0000244800000000, -0.0004401900000000, 0.0002859100000000 ] - [ 0.0101897100000000, 0.0159040800000000, 0.0049998200000000 ] - [ 0.0000203200000000, 0.0004119700000000, -0.0003003200000000 ] - [ 0.0002500700000000, -0.0006515400000000, 0.0011298600000000 ] - [ -0.0005385800000000, 0.0000333100000000, 0.0002896100000000 ] - [ -0.0003319800000000, -0.0009199400000000, -0.0004091200000000 ] - [ -0.0006233600000000, -0.0000100800000000, 0.0000017500000000 ] - [ 0.0101897100000000, -0.0159040800000000, 0.0049998200000000 ] - [ 0.0000203200000000, -0.0004119700000000, -0.0003003200000000 ] - [ 0.0009186300000000, 0.0014583700000000, 0.0000633700000000 ] - [ 0.0000244800000000, 0.0004401900000000, 0.0002859100000000 ] - [ 0.0003908500000000, 0.0003013100000000, -0.0006874800000000 ] - [ -0.0005913800000000, 0.0000618900000000, -0.0002189600000000 ] - [ -0.0068793700000000, 0.0000000000000000, -0.0006330900000000 ] - [ 0.0002375600000000, 0.0000000000000000, 0.0000996600000000 ] - [ -0.0016025800000000, 0.0000000000000000, -0.0043898700000000 ] - [ -0.0000727000000000, 0.0000000000000000, 0.0006648100000000 ] - [ -0.0003319800000000, 0.0009199400000000, -0.0004091200000000 ] - [ -0.0006233600000000, 0.0000100800000000, 0.0000017500000000 ] - [ 0.0101111100000000, -0.0163284100000000, -0.0059703200000000 ] - [ -0.0000208500000000, -0.0008510800000000, -0.0006743000000000 ] - [ 0.0007189500000000, 0.0000000000000000, 0.0000841100000000 ] - [ 0.0003750800000000, 0.0000000000000000, -0.0001826000000000 ] - [ 0.0008735700000000, -0.0018959100000000, 0.0009149500000000 ] - [ -0.0000162700000000, -0.0008804000000000, 0.0006893100000000 ] - [ -0.7501216400000000, 0.0000000000000000, 0.0006097800000000 ] - [ 0.0050220800000000, 0.0000000000000000, -0.0004838000000000 ] - [ 0.0009150400000000, 0.0011432400000000, 0.0009918800000000 ] - [ -0.0006120700000000, 0.0000052800000000, -0.0000322600000000 ] - [ -0.0067419900000000, 0.0000000000000000, 0.0006211000000000 ] - [ 0.0004289500000000, 0.0000000000000000, -0.0001167200000000 ] - [ 0.0081832900000000, 0.0000000000000000, -0.0195576800000000 ] - [ -0.0000652300000000, 0.0000000000000000, -0.0006379600000000 ] - [ 0.0003908500000000, -0.0003013100000000, -0.0006874800000000 ] - [ -0.0005913800000000, -0.0000618900000000, -0.0002189600000000 ] - [ 0.0002500700000000, 0.0006515400000000, 0.0011298600000000 ] - [ -0.0005385800000000, -0.0000333100000000, 0.0002896100000000 ] - [ -0.0002245800000000, 0.0000000000000000, 0.0003984700000000 ] - [ -0.0001133700000000, 0.0000000000000000, -0.0008907700000000 ] - [ 0.0101111100000000, 0.0163284100000000, -0.0059703200000000 ] - [ -0.0000208500000000, 0.0008510800000000, -0.0006743000000000 ] - [ 0.0000640000000000, 0.0000000000000000, -0.0002079500000000 ] - [ -0.0001160500000000, 0.0000000000000000, 0.0007557200000000 ] - [ 0.0053220800000000, 0.0000000000000000, 0.0004638700000000 ] - [ 0.0053259500000000, 0.0000000000000000, 0.0005043300000000 ] - [ 0.0009150400000000, -0.0011432400000000, 0.0009918800000000 ] - [ -0.0006120700000000, -0.0000052800000000, -0.0000322600000000 ] - [ -0.0047189300000000, 0.0000000000000000, -0.0001874900000000 ] - [ 0.0004599400000000, 0.0000000000000000, 0.0001125300000000 ] - [ -0.0011590000000000, -0.0023141300000000, -0.0006662500000000 ] - [ 0.0000178100000000, 0.0008193700000000, 0.0006625500000000 ] - [ -0.0011023800000000, 0.0027405700000000, 0.0016222600000000 ] - [ 0.0000587700000000, -0.0003799600000000, 0.0003123700000000 ] - [ 0.0002550900000000, -0.0008675600000000, -0.0005466400000000 ] - [ 0.0000652300000000, 0.0004104600000000, -0.0003055800000000 ] - [ -0.0003078000000000, 0.0009965900000000, 0.0006560700000000 ] - [ -0.0005862600000000, 0.0000733500000000, 0.0002385400000000 ] - [ 0.0002013600000000, 0.0007068300000000, -0.0008995600000000 ] - [ -0.0005755200000000, 0.0000297900000000, -0.0000491800000000 ] - [ 0.0002550900000000, 0.0008675600000000, -0.0005466400000000 ] - [ 0.0000652300000000, -0.0004104600000000, -0.0003055800000000 ] - [ -0.0011023800000000, -0.0027405700000000, 0.0016222600000000 ] - [ 0.0000587700000000, 0.0003799600000000, 0.0003123700000000 ] - [ 0.0009552900000000, -0.0010854000000000, -0.0012399900000000 ] - [ -0.0005749600000000, 0.0000579200000000, -0.0002076200000000 ] - [ 0.0007562800000000, 0.0000000000000000, 0.0001187500000000 ] - [ 0.0002459500000000, 0.0000000000000000, 0.0004432600000000 ] - [ -0.0001944600000000, 0.0000000000000000, -0.0005517100000000 ] - [ -0.0000858200000000, 0.0000000000000000, 0.0007403700000000 ] - [ 0.0002013600000000, -0.0007068300000000, -0.0008995600000000 ] - [ -0.0005755200000000, -0.0000297900000000, -0.0000491800000000 ] - [ 0.0002130900000000, 0.0004231500000000, -0.0004286100000000 ] - [ 0.0000244600000000, -0.0008502800000000, -0.0006691700000000 ] - [ -0.0048792300000000, 0.0000000000000000, 0.0001972000000000 ] - [ 0.0002682100000000, 0.0000000000000000, -0.0000955100000000 ] - [ -0.0011590000000000, 0.0023141300000000, -0.0006662500000000 ] - [ 0.0000178100000000, -0.0008193700000000, 0.0006625500000000 ] - [ 0.0048450500000000, 0.0000000000000000, -0.0003307500000000 ] - [ 0.0048471200000000, 0.0000000000000000, -0.0006361600000000 ] - [ 0.0003491800000000, -0.0002304300000000, 0.0004411900000000 ] - [ -0.0006284300000000, 0.0000011700000000, -0.0000213600000000 ] - [ 0.0009472800000000, 0.0000000000000000, -0.0001368100000000 ] - [ 0.0004375800000000, 0.0000000000000000, -0.0004597800000000 ] - [ 0.0000999400000000, 0.0000000000000000, 0.0003661700000000 ] - [ -0.0000883500000000, 0.0000000000000000, -0.0006054400000000 ] - [ 0.0009552900000000, 0.0010854000000000, -0.0012399900000000 ] - [ -0.0005749600000000, -0.0000579200000000, -0.0002076200000000 ] - [ -0.0003078000000000, -0.0009965900000000, 0.0006560700000000 ] - [ -0.0005862600000000, -0.0000733500000000, 0.0002385400000000 ] - [ -0.0016649000000000, 0.0000000000000000, 0.0042622700000000 ] - [ -0.0001005500000000, 0.0000000000000000, -0.0008143400000000 ] - [ 0.0002130900000000, -0.0004231500000000, -0.0004286100000000 ] - [ 0.0000244600000000, 0.0008502800000000, -0.0006691700000000 ] - [ 0.0080500500000000, 0.0000000000000000, 0.0196759800000000 ] - [ -0.0000933200000000, 0.0000000000000000, 0.0007874300000000 ] - [ -0.0184036400000000, 0.0000000000000000, 0.0004611200000000 ] - [ 0.0049859800000000, 0.0000000000000000, 0.0004838100000000 ] - [ 0.0003491800000000, 0.0002304300000000, 0.0004411900000000 ] - [ -0.0006284300000000, -0.0000011700000000, -0.0000213600000000 ] - [ -0.0025483800000000, 0.0000000000000000, -0.0001952600000000 ] - [ -0.0028510500000000, 0.0000000000000000, 0.0003550200000000 ] - [ 0.0077891500000000, 0.0000000000000000, 0.0020602600000000 ] - [ -0.0024622600000000, 0.0000000000000000, -0.0001787600000000 ] - [ -0.0027602500000000, 0.0000000000000000, -0.0004040700000000 ] - [ -0.0026733500000000, 0.0000000000000000, -0.0005045400000000 ] - [ 0.3523255600000000, 0.0000000000000000, 0.0212546300000000 ] - [ -0.0024837000000000, 0.0000000000000000, 0.0001236600000000 ] - [ 0.0075847700000000, 0.0000000000000000, -0.0017298600000000 ] - [ -0.0026872800000000, 0.0000000000000000, 0.0004956800000000 ] - [ -0.0023270700000000, 0.0000000000000000, 0.0005160600000000 ] - [ -0.0026244000000000, 0.0000000000000000, -0.0000382800000000 ] - [ 0.3734993300000000, 0.0000000000000000, -0.0226511800000000 ] - [ -0.0027086800000000, 0.0000000000000000, -0.0004404700000000 ] - [ -0.0025385900000000, 0.0000000000000000, 0.0000860500000000 ] - [ -0.0024470300000000, 0.0000000000000000, 0.0001873700000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0020610000000000, -0.0008965000000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0009337500000000 ] - [ 0.0000019800000000, 0.0000310800000000, 0.0009358200000000 ] - [ -0.0000019800000000, 0.0000310800000000, 0.0009358200000000 ] - [ 0.0000011700000000, 0.0000000000000000, -0.0009335800000000 ] - [ -0.0000011700000000, 0.0000000000000000, -0.0009335800000000 ] - [ 0.0000000000000000, 0.0000523900000000, 0.0009284000000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0009336100000000 ] - [ 0.0000948700000000, 0.0001912100000000, 0.0000103300000000 ] - [ 0.0000971100000000, 0.0000023700000000, 0.0000095700000000 ] - [ -0.0004910800000000, 0.0010285400000000, 0.0000773000000000 ] - [ 0.0000027700000000, 0.0002149500000000, 0.0004822900000000 ] - [ 0.0004910800000000, 0.0010285400000000, 0.0000773000000000 ] - [ -0.0000027700000000, 0.0002149500000000, 0.0004822900000000 ] - [ 0.0116551300000000, 0.0040878100000000, 0.0008381200000000 ] - [ 0.0000323200000000, -0.0002188000000000, -0.0004815600000000 ] - [ -0.0000701700000000, 0.0004764800000000, 0.0007629600000000 ] - [ 0.0000176100000000, 0.0000284700000000, 0.0001253300000000 ] - [ 0.0001332500000000, 0.0001237400000000, -0.0000941900000000 ] - [ -0.0000244000000000, 0.0000286900000000, 0.0001172700000000 ] - [ -0.0115992500000000, 0.0044484900000000, -0.0018027400000000 ] - [ 0.0000090300000000, 0.0002203300000000, -0.0004927400000000 ] - [ -0.0004418800000000, 0.0005805500000000, 0.0008912200000000 ] - [ 0.0000448800000000, -0.0002240600000000, 0.0004925200000000 ] - [ 0.0000873100000000, 0.0013792000000000, -0.0003284200000000 ] - [ 0.0000189500000000, 0.0000279100000000, -0.0001182900000000 ] - [ -0.0001222800000000, 0.0010607600000000, -0.0000100300000000 ] - [ -0.0000971500000000, 0.0000152200000000, -0.0000087200000000 ] - [ -0.0000245700000000, 0.0023943500000000, -0.0000661500000000 ] - [ 0.0000139900000000, -0.0000009800000000, -0.0000746000000000 ] - [ -0.0001864400000000, 0.0000641600000000, 0.0003081000000000 ] - [ -0.0000123700000000, -0.0000345800000000, 0.0001229200000000 ] - [ -0.0116551300000000, 0.0040878100000000, 0.0008381200000000 ] - [ -0.0000323200000000, -0.0002188000000000, -0.0004815600000000 ] - [ -0.0000948700000000, 0.0001912100000000, 0.0000103300000000 ] - [ -0.0000971100000000, 0.0000023700000000, 0.0000095700000000 ] - [ 0.0004418800000000, 0.0005805500000000, 0.0008912200000000 ] - [ -0.0000448800000000, -0.0002240600000000, 0.0004925200000000 ] - [ 0.0000000000000000, -0.0837959700000000, -0.0006765400000000 ] - [ 0.0000000000000000, -0.0000089200000000, -0.0004837800000000 ] - [ 0.0000234700000000, -0.0000840100000000, -0.0002204100000000 ] - [ -0.0000176500000000, 0.0000331400000000, -0.0001202100000000 ] - [ 0.0001222800000000, 0.0010607600000000, -0.0000100300000000 ] - [ 0.0000971500000000, 0.0000152200000000, -0.0000087200000000 ] - [ 0.0000441200000000, 0.0024850000000000, -0.0000068500000000 ] - [ 0.0000140300000000, 0.0000016100000000, 0.0000751000000000 ] - [ -0.0000639100000000, 0.0013295100000000, 0.0001000300000000 ] - [ 0.0000178800000000, -0.0000354100000000, -0.0001215300000000 ] - [ 0.0000950600000000, 0.0004156200000000, -0.0005113400000000 ] - [ 0.0000194500000000, -0.0000340100000000, 0.0001154700000000 ] - [ -0.0000127100000000, 0.0001867200000000, -0.0000757000000000 ] - [ -0.0000133200000000, -0.0000043700000000, -0.0000755800000000 ] - [ 0.0115992500000000, 0.0044484900000000, -0.0018027400000000 ] - [ -0.0000090300000000, 0.0002203300000000, -0.0004927400000000 ] - [ -0.0000097500000000, -0.0001154500000000, 0.0000681900000000 ] - [ -0.0000146600000000, -0.0000127600000000, 0.0000739200000000 ] - [ -0.0000008000000000, -0.0000071800000000, 0.0004845000000000 ] - [ 0.0000008000000000, -0.0000071800000000, 0.0004845000000000 ] - [ -0.0000548900000000, -0.0001450000000000, -0.0000162500000000 ] - [ -0.0000185700000000, -0.0000297200000000, -0.0001203000000000 ] - [ 0.0000962900000000, -0.0004150900000000, 0.0000136000000000 ] - [ 0.0000963100000000, -0.0000035500000000, 0.0000087400000000 ] - [ -0.0012239700000000, 0.0007568000000000, -0.0000536300000000 ] - [ -0.0000251100000000, 0.0002154200000000, 0.0004877100000000 ] - [ 0.0012239700000000, 0.0007568000000000, -0.0000536300000000 ] - [ 0.0000251100000000, 0.0002154200000000, 0.0004877100000000 ] - [ 0.0002647700000000, -0.0004562400000000, -0.0003555800000000 ] - [ 0.0000164300000000, -0.0002068500000000, -0.0004877800000000 ] - [ -0.0001332500000000, 0.0001237400000000, -0.0000941900000000 ] - [ 0.0000244000000000, 0.0000286900000000, 0.0001172700000000 ] - [ 0.0000701700000000, 0.0004764800000000, 0.0007629600000000 ] - [ -0.0000176100000000, 0.0000284700000000, 0.0001253300000000 ] - [ -0.0002188000000000, -0.0000207100000000, -0.0006243300000000 ] - [ 0.0000249400000000, 0.0002328700000000, -0.0004869300000000 ] - [ -0.0011875100000000, 0.0002838100000000, 0.0010404300000000 ] - [ 0.0000165700000000, -0.0002242900000000, 0.0004869100000000 ] - [ -0.0000234700000000, -0.0000840100000000, -0.0002204100000000 ] - [ 0.0000176500000000, 0.0000331400000000, -0.0001202100000000 ] - [ -0.0000928400000000, 0.0003328900000000, -0.0000060600000000 ] - [ -0.0000960900000000, -0.0000247100000000, -0.0000074800000000 ] - [ 0.0000127100000000, 0.0001867200000000, -0.0000757000000000 ] - [ 0.0000133200000000, -0.0000043700000000, -0.0000755800000000 ] - [ -0.0000950600000000, 0.0004156200000000, -0.0005113400000000 ] - [ -0.0000194500000000, -0.0000340100000000, 0.0001154700000000 ] - [ -0.0002647700000000, -0.0004562400000000, -0.0003555800000000 ] - [ -0.0000164300000000, -0.0002068500000000, -0.0004877800000000 ] - [ -0.0000962900000000, -0.0004150900000000, 0.0000136000000000 ] - [ -0.0000963100000000, -0.0000035500000000, 0.0000087400000000 ] - [ 0.0011875100000000, 0.0002838100000000, 0.0010404300000000 ] - [ -0.0000165700000000, -0.0002242900000000, 0.0004869100000000 ] - [ 0.0000014800000000, 0.0000025200000000, -0.0004838500000000 ] - [ -0.0000014800000000, 0.0000025200000000, -0.0004838500000000 ] - [ -0.0000873100000000, 0.0013792000000000, -0.0003284200000000 ] - [ -0.0000189500000000, 0.0000279100000000, -0.0001182900000000 ] - [ 0.0000928400000000, 0.0003328900000000, -0.0000060600000000 ] - [ 0.0000960900000000, -0.0000247100000000, -0.0000074800000000 ] - [ 0.0000097500000000, -0.0001154500000000, 0.0000681900000000 ] - [ 0.0000146600000000, -0.0000127600000000, 0.0000739200000000 ] - [ 0.0000548900000000, -0.0001450000000000, -0.0000162500000000 ] - [ 0.0000185700000000, -0.0000297200000000, -0.0001203000000000 ] - [ 0.0001864400000000, 0.0000641600000000, 0.0003081000000000 ] - [ 0.0000123700000000, -0.0000345800000000, 0.0001229200000000 ] - [ 0.0000245700000000, 0.0023943500000000, -0.0000661500000000 ] - [ -0.0000139900000000, -0.0000009800000000, -0.0000746000000000 ] - [ 0.0002188000000000, -0.0000207100000000, -0.0006243300000000 ] - [ -0.0000249400000000, 0.0002328700000000, -0.0004869300000000 ] - [ -0.0000441200000000, 0.0024850000000000, -0.0000068500000000 ] - [ -0.0000140300000000, 0.0000016100000000, 0.0000751000000000 ] - [ 0.0000000000000000, 0.0037818400000000, 0.0005050600000000 ] - [ 0.0000000000000000, 0.0000007400000000, 0.0004839900000000 ] - [ 0.0000639100000000, 0.0013295100000000, 0.0001000300000000 ] - [ -0.0000178800000000, -0.0000354100000000, -0.0001215300000000 ] - [ -0.0001040100000000, 0.0000857400000000, 0.0001642800000000 ] - [ -0.0001130900000000, 0.0000377600000000, 0.0001578100000000 ] - [ 0.0001159400000000, -0.0023411600000000, 0.0001541300000000 ] - [ 0.0001137900000000, -0.0000023600000000, 0.0001581000000000 ] - [ -0.0001130900000000, 0.0002629500000000, -0.0001514200000000 ] - [ -0.0001121300000000, -0.0000378300000000, -0.0001588400000000 ] - [ 0.0011250100000000, 0.0226270400000000, -0.0000390800000000 ] - [ 0.0001136700000000, 0.0000007100000000, -0.0001587000000000 ] - [ -0.0001159400000000, -0.0023411600000000, 0.0001541300000000 ] - [ -0.0001137900000000, -0.0000023600000000, 0.0001581000000000 ] - [ 0.0001040100000000, 0.0000857400000000, 0.0001642800000000 ] - [ 0.0001130900000000, 0.0000377600000000, 0.0001578100000000 ] - [ -0.0011250100000000, 0.0226270400000000, -0.0000390800000000 ] - [ -0.0001136700000000, 0.0000007100000000, -0.0001587000000000 ] - [ 0.0001130900000000, 0.0002629500000000, -0.0001514200000000 ] - [ 0.0001121300000000, -0.0000378300000000, -0.0001588400000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0106767500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009290800000000 ] - [ 0.0001163700000000, 0.0000000000000000, 0.0008697600000000 ] - [ -0.0001163700000000, 0.0000000000000000, 0.0008697600000000 ] - [ 0.0000091600000000, 0.0000000000000000, -0.0010232300000000 ] - [ -0.0000091600000000, 0.0000000000000000, -0.0010232300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016134500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009427200000000 ] - [ -0.0000651900000000, 0.0000000000000000, 0.0007625800000000 ] - [ 0.0000824900000000, 0.0000000000000000, 0.0000206300000000 ] - [ -0.0000476800000000, -0.0006992200000000, 0.0014606300000000 ] - [ -0.0000037900000000, 0.0002283600000000, 0.0004915200000000 ] - [ 0.0000476800000000, -0.0006992200000000, 0.0014606300000000 ] - [ 0.0000037900000000, 0.0002283600000000, 0.0004915200000000 ] - [ 0.0074442900000000, 0.0022076700000000, 0.0031977500000000 ] - [ 0.0000323600000000, -0.0002302100000000, -0.0004870000000000 ] - [ -0.0007092100000000, 0.0004232600000000, 0.0014456600000000 ] - [ 0.0000158700000000, 0.0000479300000000, 0.0001029900000000 ] - [ 0.0009653000000000, 0.0007841200000000, 0.0004487200000000 ] - [ -0.0000117400000000, 0.0000355400000000, 0.0001238900000000 ] - [ 0.0074442900000000, -0.0022076700000000, 0.0031977500000000 ] - [ 0.0000323600000000, 0.0002302100000000, -0.0004870000000000 ] - [ 0.0000476800000000, 0.0006992200000000, 0.0014606300000000 ] - [ 0.0000037900000000, -0.0002283600000000, 0.0004915200000000 ] - [ -0.0003027000000000, 0.0002417900000000, -0.0000353700000000 ] - [ 0.0000355900000000, 0.0000251500000000, -0.0001306800000000 ] - [ 0.0002361100000000, 0.0000000000000000, -0.0006537400000000 ] - [ -0.0000879300000000, 0.0000000000000000, -0.0000181800000000 ] - [ -0.0014316900000000, 0.0000000000000000, -0.0014898000000000 ] - [ 0.0000100100000000, 0.0000000000000000, -0.0000955700000000 ] - [ 0.0009653000000000, -0.0007841200000000, 0.0004487200000000 ] - [ -0.0000117400000000, -0.0000355400000000, 0.0001238900000000 ] - [ -0.0074442900000000, 0.0022076700000000, 0.0031977500000000 ] - [ -0.0000323600000000, -0.0002302100000000, -0.0004870000000000 ] - [ 0.0000651900000000, 0.0000000000000000, 0.0007625800000000 ] - [ -0.0000824900000000, 0.0000000000000000, 0.0000206300000000 ] - [ -0.0000476800000000, 0.0006992200000000, 0.0014606300000000 ] - [ -0.0000037900000000, -0.0002283600000000, 0.0004915200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0977409100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004999200000000 ] - [ -0.0000842000000000, 0.0010098000000000, 0.0000008300000000 ] - [ -0.0000239300000000, 0.0000440900000000, -0.0001113300000000 ] - [ -0.0002361100000000, 0.0000000000000000, -0.0006537400000000 ] - [ 0.0000879300000000, 0.0000000000000000, -0.0000181800000000 ] - [ -0.0129511400000000, 0.0000000000000000, 0.0026484800000000 ] - [ -0.0000021800000000, 0.0000000000000000, 0.0000620800000000 ] - [ -0.0003027000000000, -0.0002417900000000, -0.0000353700000000 ] - [ 0.0000355900000000, -0.0000251500000000, -0.0001306800000000 ] - [ -0.0007092100000000, -0.0004232600000000, 0.0014456600000000 ] - [ 0.0000158700000000, -0.0000479300000000, 0.0001029900000000 ] - [ 0.0000872700000000, 0.0000000000000000, 0.0002302300000000 ] - [ -0.0000594100000000, 0.0000000000000000, -0.0000638200000000 ] - [ -0.0074442900000000, -0.0022076700000000, 0.0031977500000000 ] - [ -0.0000323600000000, 0.0002302100000000, -0.0004870000000000 ] - [ 0.0007114200000000, 0.0000000000000000, 0.0001914200000000 ] - [ -0.0000183400000000, 0.0000000000000000, 0.0001374500000000 ] - [ -0.0000165600000000, 0.0000000000000000, 0.0004690200000000 ] - [ 0.0000165600000000, 0.0000000000000000, 0.0004690200000000 ] - [ -0.0000842000000000, -0.0010098000000000, 0.0000008300000000 ] - [ -0.0000239300000000, -0.0000440900000000, -0.0001113300000000 ] - [ 0.0010497400000000, 0.0000000000000000, 0.0010192500000000 ] - [ 0.0001135500000000, 0.0000000000000000, 0.0000211300000000 ] - [ 0.0015328000000000, 0.0006194400000000, 0.0015507500000000 ] - [ -0.0000182700000000, 0.0002112300000000, 0.0004842200000000 ] - [ -0.0015328000000000, 0.0006194400000000, 0.0015507500000000 ] - [ 0.0000182700000000, 0.0002112300000000, 0.0004842200000000 ] - [ 0.0002696000000000, -0.0002300000000000, -0.0006410100000000 ] - [ 0.0000126400000000, -0.0002335800000000, -0.0005009700000000 ] - [ -0.0009653000000000, 0.0007841200000000, 0.0004487200000000 ] - [ 0.0000117400000000, 0.0000355400000000, 0.0001238900000000 ] - [ 0.0007092100000000, 0.0004232600000000, 0.0014456600000000 ] - [ -0.0000158700000000, 0.0000479300000000, 0.0001029900000000 ] - [ 0.0002696000000000, 0.0002300000000000, -0.0006410100000000 ] - [ 0.0000126400000000, 0.0002335800000000, -0.0005009700000000 ] - [ -0.0015328000000000, -0.0006194400000000, 0.0015507500000000 ] - [ 0.0000182700000000, -0.0002112300000000, 0.0004842200000000 ] - [ 0.0000842000000000, 0.0010098000000000, 0.0000008300000000 ] - [ 0.0000239300000000, 0.0000440900000000, -0.0001113300000000 ] - [ -0.0000934100000000, 0.0000000000000000, 0.0000967600000000 ] - [ -0.0001038300000000, 0.0000000000000000, 0.0000186800000000 ] - [ -0.0000872700000000, 0.0000000000000000, 0.0002302300000000 ] - [ 0.0000594100000000, 0.0000000000000000, -0.0000638200000000 ] - [ 0.0007092100000000, -0.0004232600000000, 0.0014456600000000 ] - [ -0.0000158700000000, -0.0000479300000000, 0.0001029900000000 ] - [ -0.0002696000000000, -0.0002300000000000, -0.0006410100000000 ] - [ -0.0000126400000000, -0.0002335800000000, -0.0005009700000000 ] - [ -0.0010497400000000, 0.0000000000000000, 0.0010192500000000 ] - [ -0.0001135500000000, 0.0000000000000000, 0.0000211300000000 ] - [ 0.0015328000000000, -0.0006194400000000, 0.0015507500000000 ] - [ -0.0000182700000000, -0.0002112300000000, 0.0004842200000000 ] - [ -0.0001531700000000, 0.0000000000000000, -0.0004111300000000 ] - [ 0.0001531700000000, 0.0000000000000000, -0.0004111300000000 ] - [ 0.0003027000000000, 0.0002417900000000, -0.0000353700000000 ] - [ -0.0000355900000000, 0.0000251500000000, -0.0001306800000000 ] - [ 0.0000934100000000, 0.0000000000000000, 0.0000967600000000 ] - [ 0.0001038300000000, 0.0000000000000000, 0.0000186800000000 ] - [ -0.0007114200000000, 0.0000000000000000, 0.0001914200000000 ] - [ 0.0000183400000000, 0.0000000000000000, 0.0001374500000000 ] - [ 0.0000842000000000, -0.0010098000000000, 0.0000008300000000 ] - [ 0.0000239300000000, -0.0000440900000000, -0.0001113300000000 ] - [ -0.0009653000000000, -0.0007841200000000, 0.0004487200000000 ] - [ 0.0000117400000000, -0.0000355400000000, 0.0001238900000000 ] - [ 0.0014316900000000, 0.0000000000000000, -0.0014898000000000 ] - [ -0.0000100100000000, 0.0000000000000000, -0.0000955700000000 ] - [ -0.0002696000000000, 0.0002300000000000, -0.0006410100000000 ] - [ -0.0000126400000000, 0.0002335800000000, -0.0005009700000000 ] - [ 0.0129511400000000, 0.0000000000000000, 0.0026484800000000 ] - [ 0.0000021800000000, 0.0000000000000000, 0.0000620800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014135700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004773700000000 ] - [ 0.0003027000000000, -0.0002417900000000, -0.0000353700000000 ] - [ -0.0000355900000000, -0.0000251500000000, -0.0001306800000000 ] - [ -0.0002149200000000, 0.0000000000000000, -0.0004792200000000 ] - [ -0.0001060800000000, 0.0000000000000000, 0.0002226400000000 ] - [ 0.0008368200000000, 0.0000000000000000, -0.0004432700000000 ] - [ 0.0001137300000000, 0.0000000000000000, 0.0001678500000000 ] - [ 0.0001294000000000, 0.0000000000000000, 0.0001108800000000 ] - [ -0.0001866000000000, 0.0000000000000000, -0.0001766000000000 ] - [ 0.0117872200000000, 0.0000000000000000, 0.0251738200000000 ] - [ 0.0001181900000000, 0.0000000000000000, -0.0001462900000000 ] - [ -0.0008368200000000, 0.0000000000000000, -0.0004432700000000 ] - [ -0.0001137300000000, 0.0000000000000000, 0.0001678500000000 ] - [ 0.0002149200000000, 0.0000000000000000, -0.0004792200000000 ] - [ 0.0001060800000000, 0.0000000000000000, 0.0002226400000000 ] - [ -0.0117872200000000, 0.0000000000000000, 0.0251738200000000 ] - [ -0.0001181900000000, 0.0000000000000000, -0.0001462900000000 ] - [ -0.0001294000000000, 0.0000000000000000, 0.0001108800000000 ] - [ 0.0001866000000000, 0.0000000000000000, -0.0001766000000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0128009200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009406500000000 ] - [ -0.0001127400000000, 0.0000000000000000, 0.0009887400000000 ] - [ 0.0001127400000000, 0.0000000000000000, 0.0009887400000000 ] - [ -0.0000091000000000, 0.0000000000000000, -0.0008503200000000 ] - [ 0.0000091000000000, 0.0000000000000000, -0.0008503200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002668500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009262700000000 ] - [ 0.0002499600000000, 0.0000000000000000, -0.0007537800000000 ] - [ 0.0001089100000000, 0.0000000000000000, -0.0000055400000000 ] - [ 0.0000019800000000, 0.0011524500000000, -0.0004910200000000 ] - [ -0.0000370800000000, 0.0002107100000000, 0.0004828700000000 ] - [ -0.0000019800000000, 0.0011524500000000, -0.0004910200000000 ] - [ 0.0000370800000000, 0.0002107100000000, 0.0004828700000000 ] - [ -0.0073693500000000, -0.0025435800000000, -0.0041218400000000 ] - [ 0.0000094200000000, -0.0002093800000000, -0.0004876400000000 ] - [ 0.0007352700000000, -0.0003325300000000, -0.0012077900000000 ] - [ 0.0000207900000000, 0.0000158600000000, 0.0001369300000000 ] - [ -0.0010022900000000, -0.0007346300000000, -0.0002077800000000 ] - [ -0.0000248300000000, 0.0000272900000000, 0.0001171900000000 ] - [ -0.0073693500000000, 0.0025435800000000, -0.0041218400000000 ] - [ 0.0000094200000000, 0.0002093800000000, -0.0004876400000000 ] - [ -0.0000019800000000, -0.0011524500000000, -0.0004910200000000 ] - [ 0.0000370800000000, -0.0002107100000000, 0.0004828700000000 ] - [ 0.0003264400000000, -0.0001916200000000, -0.0002041400000000 ] - [ 0.0000014800000000, 0.0000373100000000, -0.0001106100000000 ] - [ -0.0004337600000000, 0.0000000000000000, 0.0006353700000000 ] - [ -0.0001047700000000, 0.0000000000000000, 0.0000012300000000 ] - [ 0.0014653500000000, 0.0000000000000000, 0.0013074100000000 ] - [ 0.0000182600000000, 0.0000000000000000, -0.0000544500000000 ] - [ -0.0010022900000000, 0.0007346300000000, -0.0002077800000000 ] - [ -0.0000248300000000, -0.0000272900000000, 0.0001171900000000 ] - [ 0.0073693500000000, -0.0025435800000000, -0.0041218400000000 ] - [ -0.0000094200000000, -0.0002093800000000, -0.0004876400000000 ] - [ -0.0002499600000000, 0.0000000000000000, -0.0007537800000000 ] - [ -0.0001089100000000, 0.0000000000000000, -0.0000055400000000 ] - [ 0.0000019800000000, -0.0011524500000000, -0.0004910200000000 ] - [ -0.0000370800000000, -0.0002107100000000, 0.0004828700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0969545200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004681100000000 ] - [ 0.0000517000000000, -0.0009252100000000, -0.0002306900000000 ] - [ -0.0000130900000000, 0.0000195100000000, -0.0001290300000000 ] - [ 0.0004337600000000, 0.0000000000000000, 0.0006353700000000 ] - [ 0.0001047700000000, 0.0000000000000000, 0.0000012300000000 ] - [ 0.0129734100000000, 0.0000000000000000, -0.0024632100000000 ] - [ 0.0000301100000000, 0.0000000000000000, 0.0000863800000000 ] - [ 0.0003264400000000, 0.0001916200000000, -0.0002041400000000 ] - [ 0.0000014800000000, -0.0000373100000000, -0.0001106100000000 ] - [ 0.0007352700000000, 0.0003325300000000, -0.0012077900000000 ] - [ 0.0000207900000000, -0.0000158600000000, 0.0001369300000000 ] - [ -0.0001093300000000, 0.0000000000000000, -0.0003708400000000 ] - [ 0.0000284500000000, 0.0000000000000000, -0.0000819500000000 ] - [ 0.0073693500000000, 0.0025435800000000, -0.0041218400000000 ] - [ -0.0000094200000000, 0.0002093800000000, -0.0004876400000000 ] - [ -0.0007557900000000, 0.0000000000000000, -0.0000424700000000 ] - [ -0.0000085800000000, 0.0000000000000000, 0.0000137600000000 ] - [ 0.0000233200000000, 0.0000000000000000, 0.0004977800000000 ] - [ -0.0000233200000000, 0.0000000000000000, 0.0004977800000000 ] - [ 0.0000517000000000, 0.0009252100000000, -0.0002306900000000 ] - [ -0.0000130900000000, -0.0000195100000000, -0.0001290300000000 ] - [ -0.0008104800000000, 0.0000000000000000, -0.0010247800000000 ] - [ 0.0000809400000000, 0.0000000000000000, -0.0000036700000000 ] - [ -0.0015480600000000, -0.0002040100000000, -0.0005609300000000 ] - [ -0.0000232600000000, 0.0002278200000000, 0.0004903000000000 ] - [ 0.0015480600000000, -0.0002040100000000, -0.0005609300000000 ] - [ 0.0000232600000000, 0.0002278200000000, 0.0004903000000000 ] - [ -0.0002274900000000, -0.0002044700000000, -0.0003327300000000 ] - [ 0.0000295000000000, -0.0002044700000000, -0.0004737500000000 ] - [ 0.0010022900000000, -0.0007346300000000, -0.0002077800000000 ] - [ 0.0000248300000000, 0.0000272900000000, 0.0001171900000000 ] - [ -0.0007352700000000, -0.0003325300000000, -0.0012077900000000 ] - [ -0.0000207900000000, 0.0000158600000000, 0.0001369300000000 ] - [ -0.0002274900000000, 0.0002044700000000, -0.0003327300000000 ] - [ 0.0000295000000000, 0.0002044700000000, -0.0004737500000000 ] - [ 0.0015480600000000, 0.0002040100000000, -0.0005609300000000 ] - [ 0.0000232600000000, -0.0002278200000000, 0.0004903000000000 ] - [ -0.0000517000000000, -0.0009252100000000, -0.0002306900000000 ] - [ 0.0000130900000000, 0.0000195100000000, -0.0001290300000000 ] - [ -0.0001075200000000, 0.0000000000000000, -0.0001127400000000 ] - [ -0.0000925900000000, 0.0000000000000000, -0.0000399300000000 ] - [ 0.0001093300000000, 0.0000000000000000, -0.0003708400000000 ] - [ -0.0000284500000000, 0.0000000000000000, -0.0000819500000000 ] - [ -0.0007352700000000, 0.0003325300000000, -0.0012077900000000 ] - [ -0.0000207900000000, -0.0000158600000000, 0.0001369300000000 ] - [ 0.0002274900000000, -0.0002044700000000, -0.0003327300000000 ] - [ -0.0000295000000000, -0.0002044700000000, -0.0004737500000000 ] - [ 0.0008104800000000, 0.0000000000000000, -0.0010247800000000 ] - [ -0.0000809400000000, 0.0000000000000000, -0.0000036700000000 ] - [ -0.0015480600000000, 0.0002040100000000, -0.0005609300000000 ] - [ -0.0000232600000000, -0.0002278200000000, 0.0004903000000000 ] - [ 0.0001520400000000, 0.0000000000000000, -0.0005558500000000 ] - [ -0.0001520400000000, 0.0000000000000000, -0.0005558500000000 ] - [ -0.0003264400000000, -0.0001916200000000, -0.0002041400000000 ] - [ -0.0000014800000000, 0.0000373100000000, -0.0001106100000000 ] - [ 0.0001075200000000, 0.0000000000000000, -0.0001127400000000 ] - [ 0.0000925900000000, 0.0000000000000000, -0.0000399300000000 ] - [ 0.0007557900000000, 0.0000000000000000, -0.0000424700000000 ] - [ 0.0000085800000000, 0.0000000000000000, 0.0000137600000000 ] - [ -0.0000517000000000, 0.0009252100000000, -0.0002306900000000 ] - [ 0.0000130900000000, -0.0000195100000000, -0.0001290300000000 ] - [ 0.0010022900000000, 0.0007346300000000, -0.0002077800000000 ] - [ 0.0000248300000000, -0.0000272900000000, 0.0001171900000000 ] - [ -0.0014653500000000, 0.0000000000000000, 0.0013074100000000 ] - [ -0.0000182600000000, 0.0000000000000000, -0.0000544500000000 ] - [ 0.0002274900000000, 0.0002044700000000, -0.0003327300000000 ] - [ -0.0000295000000000, 0.0002044700000000, -0.0004737500000000 ] - [ -0.0129734100000000, 0.0000000000000000, -0.0024632100000000 ] - [ -0.0000301100000000, 0.0000000000000000, 0.0000863800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004733200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004902700000000 ] - [ -0.0003264400000000, 0.0001916200000000, -0.0002041400000000 ] - [ -0.0000014800000000, -0.0000373100000000, -0.0001106100000000 ] - [ -0.0000094800000000, 0.0000000000000000, 0.0007783400000000 ] - [ -0.0001160800000000, 0.0000000000000000, 0.0000960600000000 ] - [ -0.0006060800000000, 0.0000000000000000, 0.0007678400000000 ] - [ 0.0001130900000000, 0.0000000000000000, 0.0001494300000000 ] - [ -0.0003507800000000, 0.0000000000000000, -0.0004398600000000 ] - [ -0.0000401400000000, 0.0000000000000000, -0.0001389400000000 ] - [ -0.0096306600000000, 0.0000000000000000, -0.0255305900000000 ] - [ 0.0001089300000000, 0.0000000000000000, -0.0001695300000000 ] - [ 0.0006060800000000, 0.0000000000000000, 0.0007678400000000 ] - [ -0.0001130900000000, 0.0000000000000000, 0.0001494300000000 ] - [ 0.0000094800000000, 0.0000000000000000, 0.0007783400000000 ] - [ 0.0001160800000000, 0.0000000000000000, 0.0000960600000000 ] - [ 0.0096306600000000, 0.0000000000000000, -0.0255305900000000 ] - [ -0.0001089300000000, 0.0000000000000000, -0.0001695300000000 ] - [ 0.0003507800000000, 0.0000000000000000, -0.0004398600000000 ] - [ 0.0000401400000000, 0.0000000000000000, -0.0001389400000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0015558400000000, 0.0000000000000000, -0.0008433700000000 ] - [ -0.0011649600000000, 0.0000000000000000, -0.0010094900000000 ] - [ 0.0023816300000000, 0.0000000000000000, 0.0031381900000000 ] - [ -0.0010033200000000, 0.0000000000000000, 0.0009316700000000 ] - [ 0.0025360400000000, 0.0000000000000000, -0.0006902100000000 ] - [ -0.0010026500000000, 0.0000000000000000, -0.0009388000000000 ] - [ -0.0011941200000000, 0.0000000000000000, 0.0011085000000000 ] - [ -0.0011212100000000, 0.0000000000000000, 0.0008580500000000 ] - [ -0.0044883400000000, 0.0000000000000000, -0.0028505100000000 ] - [ -0.0000521100000000, 0.0000000000000000, -0.0000437000000000 ] - [ 0.0358229200000000, 0.0245745200000000, 0.0139440400000000 ] - [ -0.0000216000000000, -0.0000981700000000, 0.0003961200000000 ] - [ 0.0000230600000000, 0.0005221500000000, 0.0005830100000000 ] - [ -0.0013567100000000, 0.0076861200000000, 0.0031811300000000 ] - [ 0.0043624900000000, -0.0085535100000000, 0.0017723000000000 ] - [ 0.0000150100000000, -0.0005473800000000, -0.0005874400000000 ] - [ -0.0004281500000000, 0.0008026700000000, 0.0008462100000000 ] - [ 0.0003172900000000, 0.0000132200000000, 0.0000764600000000 ] - [ 0.0074230400000000, -0.0074637700000000, 0.0005897800000000 ] - [ 0.0002961100000000, 0.0000533200000000, 0.0001701000000000 ] - [ 0.0043624900000000, 0.0085535100000000, 0.0017723000000000 ] - [ 0.0000150100000000, 0.0005473800000000, -0.0005874400000000 ] - [ 0.0000230600000000, -0.0005221500000000, 0.0005830100000000 ] - [ -0.0013567100000000, -0.0076861200000000, 0.0031811300000000 ] - [ 0.0004930900000000, -0.0007520700000000, 0.0000139200000000 ] - [ 0.0003253500000000, 0.0000083500000000, -0.0000667700000000 ] - [ 0.0008400900000000, 0.0000000000000000, 0.0010728200000000 ] - [ -0.0003274800000000, 0.0000000000000000, -0.0000911300000000 ] - [ 0.0041929400000000, 0.0000000000000000, 0.0000029800000000 ] - [ 0.0000649200000000, 0.0000000000000000, -0.0004169100000000 ] - [ 0.0074230400000000, 0.0074637700000000, 0.0005897800000000 ] - [ 0.0002961100000000, -0.0000533200000000, 0.0001701000000000 ] - [ 0.0000263500000000, 0.0000019200000000, -0.0004303000000000 ] - [ -0.0001875900000000, 0.0008248900000000, -0.0003451000000000 ] - [ -0.0002409700000000, 0.0000000000000000, 0.0000798700000000 ] - [ 0.0008669900000000, 0.0000000000000000, 0.0001409400000000 ] - [ 0.0358229200000000, -0.0245745200000000, 0.0139440400000000 ] - [ -0.0000216000000000, 0.0000981700000000, 0.0003961200000000 ] - [ -0.0024028100000000, 0.0000000000000000, -0.0005851600000000 ] - [ -0.0027018900000000, 0.0000000000000000, -0.0004783700000000 ] - [ 0.0058741600000000, 0.0023977100000000, -0.0072038700000000 ] - [ 0.0002695500000000, 0.0000323000000000, -0.0002003700000000 ] - [ -0.0003101300000000, 0.0000000000000000, 0.0001853500000000 ] - [ -0.0004274400000000, 0.0000000000000000, -0.0001576100000000 ] - [ 0.0001996000000000, 0.0000000000000000, -0.0002801700000000 ] - [ 0.0000560100000000, 0.0000000000000000, 0.0004777800000000 ] - [ 0.0004930900000000, 0.0007520700000000, 0.0000139200000000 ] - [ 0.0003253500000000, -0.0000083500000000, -0.0000667700000000 ] - [ -0.0004281500000000, -0.0008026700000000, 0.0008462100000000 ] - [ 0.0003172900000000, -0.0000132200000000, 0.0000764600000000 ] - [ 0.0302304000000000, 0.0000000000000000, -0.0242484600000000 ] - [ 0.0000259100000000, 0.0000000000000000, 0.0002928800000000 ] - [ 0.0000263500000000, -0.0000019200000000, -0.0004303000000000 ] - [ -0.0001875900000000, -0.0008248900000000, -0.0003451000000000 ] - [ 0.0026219100000000, 0.0000000000000000, 0.0009940300000000 ] - [ 0.0000337100000000, 0.0000000000000000, -0.0002996000000000 ] - [ 0.3523416900000000, 0.0000000000000000, 0.0107617700000000 ] - [ -0.0025645300000000, 0.0000000000000000, 0.0004880200000000 ] - [ 0.0058741600000000, -0.0023977100000000, -0.0072038700000000 ] - [ 0.0002695500000000, -0.0000323000000000, -0.0002003700000000 ] - [ -0.0000344900000000, 0.0000000000000000, -0.0003785200000000 ] - [ -0.0004266900000000, 0.0000000000000000, 0.0001091100000000 ] - [ -0.0000333300000000, -0.0000919200000000, 0.0004151300000000 ] - [ 0.0001007000000000, 0.0003575000000000, 0.0003151500000000 ] - [ 0.0016979800000000, -0.0003607700000000, 0.0007993500000000 ] - [ 0.0000026500000000, 0.0005366600000000, 0.0005757600000000 ] - [ -0.0000105900000000, -0.0005207100000000, -0.0005759900000000 ] - [ 0.0005108600000000, 0.0006611900000000, -0.0001545800000000 ] - [ 0.0003632500000000, -0.0000077400000000, 0.0001008300000000 ] - [ 0.0003094600000000, 0.0002917700000000, -0.0001692500000000 ] - [ 0.0002948100000000, 0.0000550800000000, 0.0001411000000000 ] - [ -0.0003788400000000, -0.0004623200000000, 0.0004783600000000 ] - [ -0.0000105900000000, 0.0005207100000000, -0.0005759900000000 ] - [ 0.0005108600000000, -0.0006611900000000, -0.0001545800000000 ] - [ 0.0016979800000000, 0.0003607700000000, 0.0007993500000000 ] - [ 0.0000026500000000, -0.0005366600000000, 0.0005757600000000 ] - [ 0.0003033000000000, 0.0000364400000000, -0.0000226100000000 ] - [ 0.0001631500000000, 0.0003052900000000, 0.0005856100000000 ] - [ -0.0003011300000000, 0.0000000000000000, -0.0000716100000000 ] - [ 0.0009500100000000, 0.0000000000000000, -0.0004911300000000 ] - [ 0.0000350900000000, 0.0000000000000000, -0.0004302400000000 ] - [ -0.0007852200000000, 0.0000000000000000, -0.0089463700000000 ] - [ 0.0002948100000000, -0.0000550800000000, 0.0001411000000000 ] - [ -0.0003788400000000, 0.0004623200000000, 0.0004783600000000 ] - [ 0.0019536300000000, -0.0013918400000000, 0.0001363400000000 ] - [ -0.0000412200000000, 0.0000891400000000, -0.0003968800000000 ] - [ -0.0001969500000000, 0.0000000000000000, -0.0011322700000000 ] - [ -0.0002780400000000, 0.0000000000000000, 0.0002084900000000 ] - [ -0.0000333300000000, 0.0000919200000000, 0.0004151300000000 ] - [ 0.0001007000000000, -0.0003575000000000, 0.0003151500000000 ] - [ 0.0075812900000000, 0.0000000000000000, -0.0011843500000000 ] - [ -0.0025432300000000, 0.0000000000000000, -0.0004837600000000 ] - [ 0.0003014500000000, 0.0000632500000000, -0.0001683800000000 ] - [ -0.0000287100000000, 0.0002520600000000, -0.0002649200000000 ] - [ -0.0013676000000000, 0.0000000000000000, 0.0033026300000000 ] - [ -0.0000662900000000, 0.0000000000000000, 0.0000336800000000 ] - [ 0.0000398900000000, 0.0000000000000000, 0.0004629400000000 ] - [ 0.0004484300000000, 0.0000000000000000, -0.0015812700000000 ] - [ 0.0003033000000000, -0.0000364400000000, -0.0000226100000000 ] - [ 0.0001631500000000, -0.0003052900000000, 0.0005856100000000 ] - [ 0.0003632500000000, 0.0000077400000000, 0.0001008300000000 ] - [ 0.0003094600000000, -0.0002917700000000, -0.0001692500000000 ] - [ 0.0000684900000000, 0.0000000000000000, 0.0002044800000000 ] - [ 0.0004661200000000, 0.0000000000000000, 0.0001269900000000 ] - [ 0.0019536300000000, 0.0013918400000000, 0.0001363400000000 ] - [ -0.0000412200000000, -0.0000891400000000, -0.0003968800000000 ] - [ 0.0000486800000000, 0.0000000000000000, -0.0002504600000000 ] - [ 0.0000317000000000, 0.0000000000000000, 0.0002840600000000 ] - [ -0.0026245800000000, 0.0000000000000000, 0.0002429700000000 ] - [ -0.0025279500000000, 0.0000000000000000, 0.0005556600000000 ] - [ 0.0003014500000000, -0.0000632500000000, -0.0001683800000000 ] - [ -0.0000287100000000, -0.0002520600000000, -0.0002649200000000 ] - [ -0.5127264100000000, 0.0000000000000000, -0.0095585500000000 ] - [ 0.0012069400000000, 0.0000000000000000, 0.0000149400000000 ] - [ 0.0006950100000000, 0.0000000000000000, -0.0002694600000000 ] - [ 0.0014061400000000, 0.0000000000000000, 0.0003266300000000 ] - [ -0.0041170500000000, 0.0000000000000000, -0.0011862300000000 ] - [ 0.0011990200000000, 0.0000000000000000, 0.0000148600000000 ] - [ -0.0009527400000000, 0.0000000000000000, -0.0009849100000000 ] - [ 0.0014754800000000, 0.0000000000000000, -0.0002657600000000 ] - [ 0.0011089600000000, 0.0000000000000000, -0.0000006100000000 ] - [ 0.0011073500000000, 0.0000000000000000, 0.0000830200000000 ] - [ 0.0014712200000000, 0.0000000000000000, 0.0002809400000000 ] - [ 0.0159855300000000, 0.0000000000000000, 0.0039073300000000 ] - [ 0.0009313700000000, 0.0000000000000000, -0.0000126600000000 ] - [ 0.0009343700000000, 0.0000000000000000, -0.0001617900000000 ] - [ 0.0014393200000000, 0.0000000000000000, -0.0003454200000000 ] - [ -0.0030419000000000, 0.0000000000000000, 0.0009087700000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0015906400000000, 0.0000000000000000, -0.0010304800000000 ] - [ 0.0011941400000000, 0.0000000000000000, -0.0008586800000000 ] - [ -0.0024630000000000, 0.0000000000000000, -0.0013893200000000 ] - [ 0.0010281000000000, 0.0000000000000000, 0.0009382700000000 ] - [ -0.0026177100000000, 0.0000000000000000, -0.0011783700000000 ] - [ 0.0010284100000000, 0.0000000000000000, -0.0009315900000000 ] - [ 0.0012257300000000, 0.0000000000000000, 0.0007553300000000 ] - [ 0.0011481400000000, 0.0000000000000000, 0.0010143600000000 ] - [ 0.0045215400000000, 0.0000000000000000, 0.0028554200000000 ] - [ 0.0002495400000000, 0.0000000000000000, 0.0000623600000000 ] - [ -0.0362535500000000, -0.0238779200000000, -0.0128400000000000 ] - [ -0.0000198800000000, 0.0005457600000000, 0.0005809900000000 ] - [ 0.0000180700000000, -0.0000907900000000, 0.0003893800000000 ] - [ 0.0014191600000000, -0.0074064800000000, -0.0022643600000000 ] - [ -0.0042239700000000, 0.0080653800000000, -0.0026575700000000 ] - [ 0.0000258100000000, 0.0001163200000000, -0.0003847700000000 ] - [ 0.0004828100000000, -0.0007608700000000, -0.0005774700000000 ] - [ -0.0002882000000000, 0.0000498700000000, 0.0001654600000000 ] - [ -0.0073695100000000, 0.0074230200000000, -0.0003906800000000 ] - [ -0.0003413500000000, 0.0000092700000000, 0.0000694400000000 ] - [ -0.0042239700000000, -0.0080653800000000, -0.0026575700000000 ] - [ 0.0000258100000000, -0.0001163200000000, -0.0003847700000000 ] - [ 0.0000180700000000, 0.0000907900000000, 0.0003893800000000 ] - [ 0.0014191600000000, 0.0074064800000000, -0.0022643600000000 ] - [ -0.0004600100000000, 0.0008430100000000, -0.0002833000000000 ] - [ -0.0002961900000000, 0.0000551200000000, -0.0001753900000000 ] - [ -0.0010027000000000, 0.0000000000000000, -0.0010653100000000 ] - [ 0.0001404000000000, 0.0000000000000000, 0.0000763900000000 ] - [ -0.0041133000000000, 0.0000000000000000, -0.0001519600000000 ] - [ -0.0000384000000000, 0.0000000000000000, 0.0002753000000000 ] - [ -0.0073695100000000, -0.0074230200000000, -0.0003906800000000 ] - [ -0.0003413500000000, -0.0000092700000000, 0.0000694400000000 ] - [ -0.0000671200000000, -0.0004492800000000, -0.0005469600000000 ] - [ 0.0001470100000000, -0.0012899400000000, -0.0006377900000000 ] - [ 0.0000520000000000, 0.0000000000000000, -0.0000641800000000 ] - [ -0.0011142500000000, 0.0000000000000000, -0.0001169100000000 ] - [ -0.0362535500000000, 0.0238779200000000, -0.0128400000000000 ] - [ -0.0000198800000000, -0.0005457600000000, 0.0005809900000000 ] - [ 0.0024779000000000, 0.0000000000000000, -0.0003803200000000 ] - [ 0.0027694100000000, 0.0000000000000000, -0.0004888500000000 ] - [ -0.0058305900000000, -0.0022649200000000, 0.0068760200000000 ] - [ -0.0003139300000000, 0.0000306300000000, -0.0000379200000000 ] - [ 0.0005092300000000, 0.0000000000000000, -0.0002067000000000 ] - [ 0.0006272300000000, 0.0000000000000000, 0.0001463000000000 ] - [ -0.0001712700000000, 0.0000000000000000, 0.0004376400000000 ] - [ -0.0000296000000000, 0.0000000000000000, -0.0003387900000000 ] - [ -0.0004600100000000, -0.0008430100000000, -0.0002833000000000 ] - [ -0.0002961900000000, -0.0000551200000000, -0.0001753900000000 ] - [ 0.0004828100000000, 0.0007608700000000, -0.0005774700000000 ] - [ -0.0002882000000000, -0.0000498700000000, 0.0001654600000000 ] - [ -0.0305805300000000, 0.0000000000000000, 0.0239289100000000 ] - [ -0.0000552400000000, 0.0000000000000000, -0.0004514300000000 ] - [ -0.0000671200000000, 0.0004492800000000, -0.0005469600000000 ] - [ 0.0001470100000000, 0.0012899400000000, -0.0006377900000000 ] - [ -0.0026970100000000, 0.0000000000000000, -0.0009359400000000 ] - [ -0.0000630900000000, 0.0000000000000000, 0.0004588100000000 ] - [ -0.3734767700000000, 0.0000000000000000, -0.0106826800000000 ] - [ 0.0026287200000000, 0.0000000000000000, 0.0004795300000000 ] - [ -0.0058305900000000, 0.0022649200000000, 0.0068760200000000 ] - [ -0.0003139300000000, -0.0000306300000000, -0.0000379200000000 ] - [ 0.0002320200000000, 0.0000000000000000, 0.0004026900000000 ] - [ 0.0006300200000000, 0.0000000000000000, -0.0000974500000000 ] - [ -0.0000074700000000, 0.0005385900000000, 0.0005618300000000 ] - [ -0.0001433300000000, 0.0000784100000000, 0.0006624300000000 ] - [ -0.0016320300000000, 0.0007975200000000, 0.0001768900000000 ] - [ 0.0000389700000000, -0.0001048400000000, 0.0003966600000000 ] - [ 0.0000521100000000, 0.0000888200000000, -0.0003965400000000 ] - [ -0.0004733200000000, -0.0011233200000000, -0.0008212700000000 ] - [ -0.0003343000000000, 0.0000709900000000, 0.0001411000000000 ] - [ -0.0002793100000000, -0.0002316900000000, 0.0004191200000000 ] - [ -0.0003393300000000, 0.0000073800000000, 0.0000986800000000 ] - [ 0.0003510500000000, 0.0005351600000000, -0.0002472800000000 ] - [ 0.0000521100000000, -0.0000888200000000, -0.0003965400000000 ] - [ -0.0004733200000000, 0.0011233200000000, -0.0008212700000000 ] - [ -0.0016320300000000, -0.0007975200000000, 0.0001768900000000 ] - [ 0.0000389700000000, 0.0001048400000000, 0.0003966600000000 ] - [ -0.0002733700000000, 0.0000262800000000, -0.0002203500000000 ] - [ -0.0001328300000000, -0.0002515200000000, -0.0008409200000000 ] - [ 0.0001126200000000, 0.0000000000000000, 0.0000558900000000 ] - [ -0.0011880600000000, 0.0000000000000000, 0.0004713100000000 ] - [ -0.0000081200000000, 0.0000000000000000, 0.0002896300000000 ] - [ 0.0008187600000000, 0.0000000000000000, 0.0089716400000000 ] - [ -0.0003393300000000, -0.0000073800000000, 0.0000986800000000 ] - [ 0.0003510500000000, -0.0005351600000000, -0.0002472800000000 ] - [ -0.0020167800000000, 0.0009968100000000, -0.0010621000000000 ] - [ 0.0000001500000000, -0.0005362400000000, -0.0005800800000000 ] - [ 0.0000298700000000, 0.0000000000000000, 0.0011268100000000 ] - [ 0.0000889800000000, 0.0000000000000000, -0.0001966900000000 ] - [ -0.0000074700000000, -0.0005385900000000, 0.0005618300000000 ] - [ -0.0001433300000000, -0.0000784100000000, 0.0006624300000000 ] - [ -0.0077938700000000, 0.0000000000000000, 0.0002574100000000 ] - [ 0.0026072300000000, 0.0000000000000000, -0.0004837800000000 ] - [ -0.0003464200000000, -0.0000009100000000, -0.0000708600000000 ] - [ -0.0000007500000000, -0.0001892700000000, 0.0000215700000000 ] - [ 0.0014561900000000, 0.0000000000000000, -0.0033166500000000 ] - [ 0.0002639600000000, 0.0000000000000000, -0.0000522200000000 ] - [ -0.0000130500000000, 0.0000000000000000, -0.0003231000000000 ] - [ -0.0004174100000000, 0.0000000000000000, 0.0017742400000000 ] - [ -0.0002733700000000, -0.0000262800000000, -0.0002203500000000 ] - [ -0.0001328300000000, 0.0002515200000000, -0.0008409200000000 ] - [ -0.0003343000000000, -0.0000709900000000, 0.0001411000000000 ] - [ -0.0002793100000000, 0.0002316900000000, 0.0004191200000000 ] - [ -0.0000985200000000, 0.0000000000000000, -0.0003613400000000 ] - [ -0.0005041100000000, 0.0000000000000000, -0.0002802700000000 ] - [ -0.0020167800000000, -0.0009968100000000, -0.0010621000000000 ] - [ 0.0000001500000000, 0.0005362400000000, -0.0005800800000000 ] - [ -0.0000780400000000, 0.0000000000000000, 0.0004105500000000 ] - [ -0.0000633900000000, 0.0000000000000000, -0.0001395300000000 ] - [ 0.0026794700000000, 0.0000000000000000, 0.0007235800000000 ] - [ 0.0025890500000000, 0.0000000000000000, 0.0004095800000000 ] - [ -0.0003464200000000, 0.0000009100000000, -0.0000708600000000 ] - [ -0.0000007500000000, 0.0001892700000000, 0.0000215700000000 ] - [ 0.5350828600000000, 0.0000000000000000, 0.0108997000000000 ] - [ -0.0014667700000000, 0.0000000000000000, 0.0003053600000000 ] - [ -0.0005042200000000, 0.0000000000000000, 0.0005815600000000 ] - [ -0.0012122100000000, 0.0000000000000000, -0.0000143500000000 ] - [ 0.0040027500000000, 0.0000000000000000, 0.0008826200000000 ] - [ -0.0014588700000000, 0.0000000000000000, -0.0003358300000000 ] - [ 0.0011561600000000, 0.0000000000000000, 0.0006609900000000 ] - [ -0.0012837100000000, 0.0000000000000000, -0.0000476900000000 ] - [ -0.0013652700000000, 0.0000000000000000, 0.0003214800000000 ] - [ -0.0013646900000000, 0.0000000000000000, 0.0002380000000000 ] - [ -0.0012789900000000, 0.0000000000000000, 0.0000322600000000 ] - [ -0.0163196700000000, 0.0000000000000000, -0.0036850900000000 ] - [ -0.0011933200000000, 0.0000000000000000, -0.0003055800000000 ] - [ -0.0011883000000000, 0.0000000000000000, -0.0001528500000000 ] - [ -0.0012464400000000, 0.0000000000000000, 0.0000329900000000 ] - [ 0.0033456100000000, 0.0000000000000000, -0.0012608700000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000056200000000, 0.0000149900000000, -0.0009319400000000 ] - [ 0.0000052900000000, -0.0000209400000000, -0.0009330000000000 ] - [ -0.0000096600000000, -0.0002516100000000, 0.0009002700000000 ] - [ 0.0000041400000000, -0.0000032100000000, 0.0009349100000000 ] - [ -0.0000126500000000, -0.0001406800000000, -0.0009387700000000 ] - [ 0.0000046100000000, 0.0000028500000000, -0.0009341800000000 ] - [ 0.0000067300000000, 0.0000552500000000, 0.0009350300000000 ] - [ 0.0000045500000000, 0.0000152000000000, 0.0009360700000000 ] - [ 0.0000992500000000, 0.0103626000000000, 0.0000981300000000 ] - [ 0.0000972300000000, -0.0000296100000000, 0.0000088600000000 ] - [ 0.0377508900000000, 0.1041014400000000, 0.0354760900000000 ] - [ -0.0000209400000000, 0.0002213600000000, 0.0004936300000000 ] - [ 0.0000023700000000, 0.0002310400000000, 0.0004577500000000 ] - [ 0.0039978200000000, 0.0017736200000000, 0.0004593600000000 ] - [ -0.0022317100000000, 0.0044998700000000, -0.0011484500000000 ] - [ 0.0000414100000000, -0.0002057500000000, -0.0004867800000000 ] - [ 0.0013003400000000, 0.0010919500000000, -0.0005222900000000 ] - [ 0.0000143400000000, 0.0000321700000000, 0.0001214100000000 ] - [ -0.0045255400000000, 0.0067367600000000, -0.0018072800000000 ] - [ -0.0000150100000000, 0.0000338800000000, 0.0001122800000000 ] - [ 0.0023021000000000, 0.0049079200000000, 0.0001484900000000 ] - [ -0.0000011100000000, 0.0002316900000000, -0.0004874200000000 ] - [ 0.0000385200000000, -0.0002068400000000, 0.0005167300000000 ] - [ -0.0039447200000000, 0.0013768400000000, 0.0004737100000000 ] - [ -0.0011453400000000, 0.0013285800000000, -0.0004030800000000 ] - [ 0.0000265400000000, 0.0000296700000000, -0.0001157300000000 ] - [ -0.0000858400000000, 0.0013892500000000, -0.0000206400000000 ] - [ -0.0000954900000000, -0.0001527800000000, -0.0000079900000000 ] - [ 0.0000007200000000, -0.0010095600000000, -0.0000814000000000 ] - [ 0.0000132200000000, -0.0000083900000000, -0.0000739600000000 ] - [ 0.0045983100000000, 0.0067081400000000, 0.0020519800000000 ] - [ -0.0000255000000000, -0.0000287700000000, 0.0001280400000000 ] - [ 0.0001107300000000, -0.0002679900000000, -0.0004760800000000 ] - [ 0.0001015500000000, -0.0011118100000000, -0.0006778600000000 ] - [ -0.0000956400000000, 0.0000162800000000, 0.0000083400000000 ] - [ -0.0000969400000000, -0.0007350200000000, 0.0000044700000000 ] - [ -0.0354911300000000, 0.0981899100000000, -0.0316283600000000 ] - [ -0.0000195600000000, -0.0002217200000000, 0.0004823300000000 ] - [ 0.0000099200000000, 0.0000857100000000, -0.0004875600000000 ] - [ 0.0000118000000000, 0.0000376300000000, -0.0004837200000000 ] - [ 0.0012453900000000, 0.0013372200000000, -0.0015881800000000 ] - [ -0.0000169200000000, 0.0000306600000000, -0.0001199800000000 ] - [ 0.0000962700000000, 0.0008726000000000, -0.0000072600000000 ] - [ 0.0000970600000000, -0.0003172600000000, -0.0000086300000000 ] - [ 0.0000165100000000, 0.0002802900000000, 0.0000795300000000 ] - [ 0.0000133600000000, 0.0000075400000000, 0.0000732600000000 ] - [ 0.0011476200000000, 0.0012565100000000, 0.0001691100000000 ] - [ 0.0000085700000000, -0.0000332300000000, -0.0001256200000000 ] - [ -0.0012596200000000, 0.0010257800000000, 0.0007740000000000 ] - [ 0.0000205800000000, -0.0000307600000000, 0.0001197000000000 ] - [ -0.0000921900000000, 0.0208654600000000, 0.0003315800000000 ] - [ -0.0000138100000000, -0.0000018000000000, -0.0000765700000000 ] - [ -0.0001502400000000, 0.0001749400000000, -0.0004986800000000 ] - [ -0.0001405900000000, -0.0006665200000000, -0.0003006200000000 ] - [ 0.0000390600000000, 0.0158580300000000, 0.0000393000000000 ] - [ -0.0000138300000000, -0.0000061500000000, 0.0000768100000000 ] - [ 0.0019288000000000, 0.0226296600000000, 0.0007027800000000 ] - [ 0.0000108900000000, 0.0000007400000000, 0.0004838100000000 ] - [ -0.0012714600000000, 0.0012645800000000, 0.0013692400000000 ] - [ -0.0000232300000000, -0.0000322600000000, -0.0001199300000000 ] - [ 0.0000979300000000, -0.0001014200000000, 0.0000107800000000 ] - [ 0.0000982800000000, -0.0000842200000000, 0.0000081000000000 ] - [ 0.0000060500000000, 0.0002595200000000, 0.0004759000000000 ] - [ 0.0000012200000000, 0.0003752700000000, 0.0004786600000000 ] - [ 0.0013235100000000, 0.0007488200000000, 0.0014345900000000 ] - [ 0.0000234200000000, 0.0002184100000000, 0.0004889300000000 ] - [ 0.0000289300000000, -0.0002287800000000, -0.0004850000000000 ] - [ 0.0002411200000000, -0.0004719900000000, -0.0004384000000000 ] - [ 0.0000380800000000, 0.0000196300000000, 0.0001579700000000 ] - [ -0.0000432500000000, -0.0004069300000000, 0.0006393500000000 ] - [ -0.0000290300000000, 0.0000205200000000, 0.0001262000000000 ] - [ -0.0000339000000000, 0.0000270300000000, 0.0000736100000000 ] - [ 0.0000117000000000, 0.0002086000000000, -0.0004892500000000 ] - [ -0.0002000300000000, -0.0000266200000000, -0.0005347400000000 ] - [ -0.0012789900000000, 0.0003001900000000, -0.0004685500000000 ] - [ 0.0000171200000000, -0.0002194600000000, 0.0004855600000000 ] - [ 0.0000104400000000, 0.0000332600000000, -0.0001235500000000 ] - [ 0.0001120900000000, -0.0000785100000000, -0.0000517600000000 ] - [ -0.0000960800000000, 0.0000118900000000, -0.0000083600000000 ] - [ -0.0001062800000000, 0.0002834300000000, -0.0000095800000000 ] - [ 0.0000133900000000, 0.0000053900000000, -0.0000735000000000 ] - [ 0.0000045200000000, 0.0006051400000000, -0.0000490600000000 ] - [ -0.0000114700000000, -0.0000427800000000, 0.0001141800000000 ] - [ -0.0000013200000000, -0.0000418800000000, 0.0001622500000000 ] - [ 0.0025386200000000, -0.0010625900000000, -0.0070624000000000 ] - [ -0.0000209000000000, -0.0002206000000000, -0.0004881800000000 ] - [ -0.0000919400000000, 0.0001416800000000, 0.0000093200000000 ] - [ -0.0000958600000000, 0.0000183400000000, 0.0000077200000000 ] - [ -0.0000461100000000, -0.0001834600000000, 0.0005001600000000 ] - [ -0.0000415900000000, -0.0000658200000000, 0.0004984800000000 ] - [ -0.0000433100000000, -0.0023411400000000, -0.0004632000000000 ] - [ 0.0000110700000000, -0.0000024200000000, -0.0004837700000000 ] - [ 0.0000261100000000, 0.0000527500000000, -0.0001389700000000 ] - [ -0.0000318600000000, -0.0000776600000000, -0.0002982800000000 ] - [ 0.0000743100000000, 0.0014244500000000, -0.0000053600000000 ] - [ 0.0000974500000000, 0.0000019200000000, -0.0000089500000000 ] - [ 0.0000134200000000, 0.0000110400000000, 0.0000736800000000 ] - [ 0.0000158500000000, 0.0002622300000000, 0.0000860200000000 ] - [ 0.0000248500000000, -0.0000301300000000, -0.0001173900000000 ] - [ -0.0000772100000000, -0.0001388600000000, -0.0001933300000000 ] - [ -0.0000035100000000, -0.0000433800000000, 0.0000832500000000 ] - [ 0.0000760900000000, -0.0004670400000000, -0.0003965100000000 ] - [ -0.0000134000000000, 0.0000837300000000, -0.0000777600000000 ] - [ -0.0000145600000000, 0.0001000700000000, -0.0000772500000000 ] - [ -0.0025866200000000, -0.0006829000000000, 0.0060807200000000 ] - [ -0.0000195800000000, 0.0002221500000000, -0.0004878200000000 ] - [ -0.0000146500000000, -0.0000283900000000, 0.0000766300000000 ] - [ -0.0000137400000000, -0.0000427300000000, 0.0000736300000000 ] - [ 0.0000157500000000, 0.0002629500000000, 0.0004823800000000 ] - [ 0.0000104200000000, -0.0000379600000000, 0.0004834000000000 ] - [ -0.0000662500000000, -0.0000099300000000, -0.0001013700000000 ] - [ 0.0000008900000000, -0.0001428300000000, 0.0000574200000000 ] - [ -0.0042131900000000, -0.2751926000000000, -0.0033336900000000 ] - [ -0.0001188200000000, -0.0000008500000000, 0.0001592100000000 ] - [ 0.0001015700000000, 0.0008318200000000, 0.0001601500000000 ] - [ 0.0001075200000000, -0.0000050600000000, 0.0001578100000000 ] - [ -0.0000768800000000, -0.0039180300000000, -0.0001427100000000 ] - [ -0.0001192600000000, 0.0000020700000000, -0.0001593700000000 ] - [ 0.0000953100000000, 0.0013640800000000, -0.0001553300000000 ] - [ 0.0001070100000000, -0.0000214300000000, -0.0001581200000000 ] - [ -0.0001195200000000, -0.0001512400000000, 0.0001599000000000 ] - [ -0.0001175800000000, -0.0001510800000000, 0.0001596300000000 ] - [ 0.0001071800000000, -0.0000160800000000, 0.0001578900000000 ] - [ -0.0000734900000000, -0.0259341400000000, 0.0001275900000000 ] - [ -0.0001178300000000, 0.0000530900000000, -0.0001599400000000 ] - [ -0.0001190000000000, 0.0000530800000000, -0.0001574800000000 ] - [ 0.0001074900000000, -0.0000023300000000, -0.0001582500000000 ] - [ 0.0001248900000000, 0.0010747800000000, -0.0001689200000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003996800000000, 0.0000000000000000, -0.0002957200000000 ] - [ 0.0001667200000000, 0.0000000000000000, -0.0009986000000000 ] - [ 0.0011159800000000, 0.0000000000000000, -0.0041613100000000 ] - [ 0.0001217000000000, 0.0000000000000000, 0.0009079900000000 ] - [ -0.0000265500000000, 0.0000000000000000, -0.0017999200000000 ] - [ 0.0001330200000000, 0.0000000000000000, -0.0009633900000000 ] - [ 0.0002544700000000, 0.0000000000000000, 0.0014143700000000 ] - [ 0.0001423700000000, 0.0000000000000000, 0.0008764600000000 ] - [ 0.0025945200000000, 0.0000000000000000, 0.0039198800000000 ] - [ 0.0001153700000000, 0.0000000000000000, 0.0000087700000000 ] - [ 0.0191295200000000, 0.0341583200000000, 0.0400809700000000 ] - [ -0.0000089100000000, 0.0002627400000000, 0.0004954100000000 ] - [ 0.0000630900000000, 0.0002053700000000, 0.0005054100000000 ] - [ 0.0023368100000000, -0.0001792700000000, 0.0009172400000000 ] - [ 0.0016082900000000, -0.0057828800000000, 0.0009179000000000 ] - [ 0.0000281000000000, -0.0001852200000000, -0.0004775200000000 ] - [ 0.0002084700000000, -0.0004745100000000, -0.0006441900000000 ] - [ -0.0000325400000000, 0.0000318000000000, 0.0001146600000000 ] - [ 0.0011076400000000, -0.0017828800000000, 0.0020047800000000 ] - [ -0.0000526300000000, 0.0000331000000000, 0.0001023200000000 ] - [ 0.0016082900000000, 0.0057828800000000, 0.0009179000000000 ] - [ 0.0000281000000000, 0.0001852200000000, -0.0004775200000000 ] - [ 0.0000630900000000, -0.0002053700000000, 0.0005054100000000 ] - [ 0.0023368100000000, 0.0001792700000000, 0.0009172400000000 ] - [ 0.0051845200000000, -0.0094266900000000, 0.0021866600000000 ] - [ -0.0000143000000000, 0.0000285200000000, -0.0001299800000000 ] - [ 0.0012533200000000, 0.0000000000000000, 0.0006985800000000 ] - [ -0.0000988500000000, 0.0000000000000000, -0.0000242100000000 ] - [ -0.0016581500000000, 0.0000000000000000, 0.0000529800000000 ] - [ 0.0000191100000000, 0.0000000000000000, -0.0000089100000000 ] - [ 0.0011076400000000, 0.0017828800000000, 0.0020047800000000 ] - [ -0.0000526300000000, -0.0000331000000000, 0.0001023200000000 ] - [ 0.0000546700000000, -0.0003278700000000, -0.0005165500000000 ] - [ 0.0001245600000000, 0.0001846300000000, -0.0005211400000000 ] - [ 0.0000179100000000, 0.0000000000000000, 0.0000447300000000 ] - [ 0.0003421800000000, 0.0000000000000000, 0.0004622400000000 ] - [ 0.0191295200000000, -0.0341583200000000, 0.0400809700000000 ] - [ -0.0000089100000000, -0.0002627400000000, 0.0004954100000000 ] - [ -0.0003427400000000, 0.0000000000000000, -0.0011102000000000 ] - [ 0.0002069900000000, 0.0000000000000000, -0.0004206900000000 ] - [ -0.0049407200000000, 0.0005017100000000, 0.0065994500000000 ] - [ -0.0000559800000000, 0.0000239500000000, -0.0001152400000000 ] - [ -0.0001942200000000, 0.0000000000000000, -0.0001119800000000 ] - [ 0.0001843000000000, 0.0000000000000000, -0.0001971900000000 ] - [ -0.0003251300000000, 0.0000000000000000, -0.0004606300000000 ] - [ -0.0000372100000000, 0.0000000000000000, 0.0000679900000000 ] - [ 0.0051845200000000, 0.0094266900000000, 0.0021866600000000 ] - [ -0.0000143000000000, -0.0000285200000000, -0.0001299800000000 ] - [ 0.0002084700000000, 0.0004745100000000, -0.0006441900000000 ] - [ -0.0000325400000000, -0.0000318000000000, 0.0001146600000000 ] - [ -0.0381159400000000, 0.0000000000000000, 0.1027093000000000 ] - [ -0.0000344100000000, 0.0000000000000000, -0.0001084000000000 ] - [ 0.0000546700000000, 0.0003278700000000, -0.0005165500000000 ] - [ 0.0001245600000000, -0.0001846300000000, -0.0005211400000000 ] - [ -0.0025358400000000, 0.0000000000000000, -0.0025846600000000 ] - [ -0.0000097800000000, 0.0000000000000000, 0.0001376600000000 ] - [ 0.0236352400000000, 0.0000000000000000, 0.0258446400000000 ] - [ 0.0002925900000000, 0.0000000000000000, 0.0004953200000000 ] - [ -0.0049407200000000, -0.0005017100000000, 0.0065994500000000 ] - [ -0.0000559800000000, -0.0000239500000000, -0.0001152400000000 ] - [ 0.0004553100000000, 0.0000000000000000, 0.0007211900000000 ] - [ -0.0000141100000000, 0.0000000000000000, -0.0001678800000000 ] - [ -0.0000974900000000, 0.0000914300000000, 0.0005130300000000 ] - [ -0.0002532100000000, 0.0001547700000000, 0.0006509400000000 ] - [ -0.0006575200000000, -0.0000564400000000, 0.0003431900000000 ] - [ 0.0000128600000000, 0.0001940500000000, 0.0004706100000000 ] - [ 0.0000061300000000, -0.0001559200000000, -0.0004676600000000 ] - [ -0.0001952600000000, -0.0009876800000000, -0.0005748000000000 ] - [ 0.0000708800000000, -0.0000599900000000, 0.0002801800000000 ] - [ 0.0000349000000000, 0.0002785800000000, -0.0001799200000000 ] - [ -0.0001199300000000, 0.0000681600000000, 0.0001213600000000 ] - [ 0.0001164600000000, 0.0002556600000000, -0.0000999900000000 ] - [ 0.0000061300000000, 0.0001559200000000, -0.0004676600000000 ] - [ -0.0001952600000000, 0.0009876800000000, -0.0005748000000000 ] - [ -0.0006575200000000, 0.0000564400000000, 0.0003431900000000 ] - [ 0.0000128600000000, -0.0001940500000000, 0.0004706100000000 ] - [ -0.0000618700000000, 0.0000966400000000, -0.0000649200000000 ] - [ -0.0002840100000000, -0.0004469400000000, -0.0011245800000000 ] - [ -0.0001562400000000, 0.0000000000000000, 0.0000296100000000 ] - [ -0.0014358600000000, 0.0000000000000000, -0.0004014200000000 ] - [ -0.0000096700000000, 0.0000000000000000, 0.0000742400000000 ] - [ -0.0048745700000000, 0.0000000000000000, 0.0033265100000000 ] - [ -0.0001199300000000, -0.0000681600000000, 0.0001213600000000 ] - [ 0.0001164600000000, -0.0002556600000000, -0.0000999900000000 ] - [ -0.0024298400000000, 0.0013107300000000, 0.0042469800000000 ] - [ -0.0000199000000000, -0.0002543600000000, -0.0005024000000000 ] - [ -0.0011941200000000, 0.0000000000000000, 0.0008843200000000 ] - [ -0.0000195400000000, 0.0000000000000000, -0.0001621800000000 ] - [ -0.0000974900000000, -0.0000914300000000, 0.0005130300000000 ] - [ -0.0002532100000000, -0.0001547700000000, 0.0006509400000000 ] - [ -0.0019296700000000, 0.0000000000000000, -0.0010707700000000 ] - [ 0.0003475000000000, 0.0000000000000000, -0.0004747800000000 ] - [ -0.0000242700000000, 0.0000201600000000, -0.0001700700000000 ] - [ -0.0000810900000000, -0.0000013800000000, -0.0000566500000000 ] - [ -0.0036248300000000, 0.0000000000000000, 0.0048664400000000 ] - [ 0.0001166500000000, 0.0000000000000000, -0.0000400200000000 ] - [ 0.0000215100000000, 0.0000000000000000, 0.0000773400000000 ] - [ -0.0003228700000000, 0.0000000000000000, 0.0001802700000000 ] - [ -0.0000618700000000, -0.0000966400000000, -0.0000649200000000 ] - [ -0.0002840100000000, 0.0004469400000000, -0.0011245800000000 ] - [ 0.0000708800000000, 0.0000599900000000, 0.0002801800000000 ] - [ 0.0000349000000000, -0.0002785800000000, -0.0001799200000000 ] - [ 0.0000822300000000, 0.0000000000000000, -0.0002811100000000 ] - [ 0.0001785900000000, 0.0000000000000000, 0.0000752300000000 ] - [ -0.0024298400000000, -0.0013107300000000, 0.0042469800000000 ] - [ -0.0000199000000000, 0.0002543600000000, -0.0005024000000000 ] - [ -0.0002837300000000, 0.0000000000000000, -0.0001749400000000 ] - [ -0.0000853400000000, 0.0000000000000000, 0.0001252900000000 ] - [ 0.0002535500000000, 0.0000000000000000, 0.0007608300000000 ] - [ 0.0003558300000000, 0.0000000000000000, 0.0004648100000000 ] - [ -0.0000242700000000, -0.0000201600000000, -0.0001700700000000 ] - [ -0.0000810900000000, 0.0000013800000000, -0.0000566500000000 ] - [ -0.0135319400000000, 0.0000000000000000, -0.2181899200000000 ] - [ -0.0002645300000000, 0.0000000000000000, 0.0001959000000000 ] - [ 0.0005338500000000, 0.0000000000000000, 0.0031062400000000 ] - [ -0.0000620900000000, 0.0000000000000000, 0.0001398500000000 ] - [ 0.0009445400000000, 0.0000000000000000, -0.0019609700000000 ] - [ -0.0002943100000000, 0.0000000000000000, -0.0001605400000000 ] - [ -0.0007170000000000, 0.0000000000000000, 0.0010269900000000 ] - [ -0.0000006700000000, 0.0000000000000000, -0.0001550300000000 ] - [ -0.0001938800000000, 0.0000000000000000, -0.0001529100000000 ] - [ -0.0002796400000000, 0.0000000000000000, -0.0001523000000000 ] - [ -0.0000159900000000, 0.0000000000000000, -0.0000019500000000 ] - [ -0.0038560700000000, 0.0000000000000000, -0.0265859000000000 ] - [ -0.0001148300000000, 0.0000000000000000, -0.0001513500000000 ] - [ -0.0002651300000000, 0.0000000000000000, -0.0001522700000000 ] - [ -0.0000808300000000, 0.0000000000000000, -0.0002332000000000 ] - [ 0.0012063500000000, 0.0000000000000000, 0.0004083700000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003868900000000, 0.0000000000000000, -0.0015777100000000 ] - [ -0.0001581900000000, 0.0000000000000000, -0.0008709700000000 ] - [ -0.0011362800000000, 0.0000000000000000, 0.0059901900000000 ] - [ -0.0001142900000000, 0.0000000000000000, 0.0009637400000000 ] - [ 0.0000045000000000, 0.0000000000000000, -0.0000669000000000 ] - [ -0.0001247200000000, 0.0000000000000000, -0.0009071400000000 ] - [ -0.0002394600000000, 0.0000000000000000, 0.0004478400000000 ] - [ -0.0001345300000000, 0.0000000000000000, 0.0009951700000000 ] - [ -0.0024331600000000, 0.0000000000000000, -0.0039093300000000 ] - [ 0.0000789100000000, 0.0000000000000000, 0.0000088800000000 ] - [ -0.0188505900000000, -0.0329610100000000, -0.0391667500000000 ] - [ -0.0000321500000000, 0.0001798800000000, 0.0004803600000000 ] - [ -0.0000219800000000, 0.0002320000000000, 0.0004687100000000 ] - [ -0.0023065500000000, 0.0005704600000000, 0.0000610600000000 ] - [ -0.0015148200000000, 0.0053133200000000, -0.0018751900000000 ] - [ 0.0000130000000000, -0.0002522100000000, -0.0004966000000000 ] - [ -0.0001738600000000, 0.0005191200000000, 0.0008600800000000 ] - [ 0.0000672200000000, 0.0000313500000000, 0.0001264600000000 ] - [ -0.0011767900000000, 0.0018941700000000, -0.0017726500000000 ] - [ 0.0000129000000000, 0.0000296300000000, 0.0001379300000000 ] - [ -0.0015148200000000, -0.0053133200000000, -0.0018751900000000 ] - [ 0.0000130000000000, 0.0002522100000000, -0.0004966000000000 ] - [ -0.0000219800000000, -0.0002320000000000, 0.0004687100000000 ] - [ -0.0023065500000000, -0.0005704600000000, 0.0000610600000000 ] - [ -0.0051011800000000, 0.0094100800000000, -0.0023465800000000 ] - [ 0.0000491300000000, 0.0000346300000000, -0.0001110200000000 ] - [ -0.0014373000000000, 0.0000000000000000, -0.0006885300000000 ] - [ -0.0000920500000000, 0.0000000000000000, 0.0000073500000000 ] - [ 0.0017118500000000, 0.0000000000000000, -0.0001845800000000 ] - [ 0.0000084300000000, 0.0000000000000000, -0.0001386700000000 ] - [ -0.0011767900000000, -0.0018941700000000, -0.0017726500000000 ] - [ 0.0000129000000000, -0.0000296300000000, 0.0001379300000000 ] - [ -0.0000962900000000, -0.0001144000000000, -0.0004593700000000 ] - [ -0.0001655600000000, -0.0006341200000000, -0.0004525200000000 ] - [ -0.0002099600000000, 0.0000000000000000, -0.0000282300000000 ] - [ -0.0005489200000000, 0.0000000000000000, -0.0004429800000000 ] - [ -0.0188505900000000, 0.0329610100000000, -0.0391667500000000 ] - [ -0.0000321500000000, -0.0001798800000000, 0.0004803600000000 ] - [ 0.0003692400000000, 0.0000000000000000, 0.0001474300000000 ] - [ -0.0001863800000000, 0.0000000000000000, -0.0005470300000000 ] - [ 0.0049581300000000, -0.0004602900000000, -0.0068560100000000 ] - [ 0.0000167600000000, 0.0000391600000000, -0.0001246100000000 ] - [ 0.0003906800000000, 0.0000000000000000, 0.0000893200000000 ] - [ 0.0000095800000000, 0.0000000000000000, 0.0001844300000000 ] - [ 0.0003551900000000, 0.0000000000000000, 0.0006248600000000 ] - [ 0.0000648800000000, 0.0000000000000000, 0.0000789200000000 ] - [ -0.0051011800000000, -0.0094100800000000, -0.0023465800000000 ] - [ 0.0000491300000000, -0.0000346300000000, -0.0001110200000000 ] - [ -0.0001738600000000, -0.0005191200000000, 0.0008600800000000 ] - [ 0.0000672200000000, -0.0000313500000000, 0.0001264600000000 ] - [ 0.0406452900000000, 0.0000000000000000, -0.1102274800000000 ] - [ 0.0000062700000000, 0.0000000000000000, -0.0000446300000000 ] - [ -0.0000962900000000, 0.0001144000000000, -0.0004593700000000 ] - [ -0.0001655600000000, 0.0006341200000000, -0.0004525200000000 ] - [ 0.0024184500000000, 0.0000000000000000, 0.0026490300000000 ] - [ -0.0000186500000000, 0.0000000000000000, 0.0000154300000000 ] - [ -0.0202304300000000, 0.0000000000000000, -0.0248638800000000 ] - [ -0.0002724800000000, 0.0000000000000000, 0.0004721600000000 ] - [ 0.0049581300000000, 0.0004602900000000, -0.0068560100000000 ] - [ 0.0000167600000000, -0.0000391600000000, -0.0001246100000000 ] - [ -0.0002643300000000, 0.0000000000000000, -0.0007069400000000 ] - [ 0.0002079700000000, 0.0000000000000000, 0.0001852800000000 ] - [ 0.0000565200000000, 0.0003512000000000, 0.0004620700000000 ] - [ 0.0002130200000000, 0.0002852900000000, 0.0003249100000000 ] - [ 0.0006979300000000, 0.0005006400000000, 0.0006302600000000 ] - [ 0.0000283700000000, 0.0002436600000000, 0.0005038300000000 ] - [ 0.0000352100000000, -0.0002819100000000, -0.0005068100000000 ] - [ 0.0002383800000000, 0.0005409400000000, -0.0003991800000000 ] - [ -0.0000364100000000, 0.0001235100000000, -0.0000395200000000 ] - [ 0.0000052600000000, -0.0002155400000000, 0.0004251500000000 ] - [ 0.0000810900000000, -0.0000058900000000, 0.0001189900000000 ] - [ -0.0001511900000000, -0.0001894100000000, 0.0003387500000000 ] - [ 0.0000352100000000, 0.0002819100000000, -0.0005068100000000 ] - [ 0.0002383800000000, -0.0005409400000000, -0.0003991800000000 ] - [ 0.0006979300000000, -0.0005006400000000, 0.0006302600000000 ] - [ 0.0000283700000000, -0.0002436600000000, 0.0005038300000000 ] - [ 0.0000967200000000, -0.0000342500000000, -0.0001768600000000 ] - [ 0.0003229900000000, 0.0005071300000000, 0.0008826300000000 ] - [ -0.0000342700000000, 0.0000000000000000, -0.0000461300000000 ] - [ 0.0012436300000000, 0.0000000000000000, 0.0003914800000000 ] - [ 0.0000377800000000, 0.0000000000000000, -0.0002223500000000 ] - [ 0.0049307200000000, 0.0000000000000000, -0.0034356300000000 ] - [ 0.0000810900000000, 0.0000058900000000, 0.0001189900000000 ] - [ -0.0001511900000000, 0.0001894100000000, 0.0003387500000000 ] - [ 0.0023953300000000, -0.0017031300000000, -0.0053074600000000 ] - [ -0.0000211700000000, -0.0001881100000000, -0.0004733500000000 ] - [ 0.0010249800000000, 0.0000000000000000, -0.0008739900000000 ] - [ -0.0001719500000000, 0.0000000000000000, 0.0001781100000000 ] - [ 0.0000565200000000, -0.0003512000000000, 0.0004620700000000 ] - [ 0.0002130200000000, -0.0002852900000000, 0.0003249100000000 ] - [ 0.0018605900000000, 0.0000000000000000, 0.0001405900000000 ] - [ -0.0003274700000000, 0.0000000000000000, -0.0004929800000000 ] - [ -0.0000156700000000, 0.0000428200000000, -0.0000699600000000 ] - [ 0.0000448500000000, 0.0000648900000000, -0.0001832300000000 ] - [ 0.0038368900000000, 0.0000000000000000, -0.0050559400000000 ] - [ 0.0000774200000000, 0.0000000000000000, 0.0000226200000000 ] - [ 0.0000062800000000, 0.0000000000000000, 0.0000694200000000 ] - [ 0.0003616400000000, 0.0000000000000000, -0.0000244000000000 ] - [ 0.0000967200000000, 0.0000342500000000, -0.0001768600000000 ] - [ 0.0003229900000000, -0.0005071300000000, 0.0008826300000000 ] - [ -0.0000364100000000, -0.0001235100000000, -0.0000395200000000 ] - [ 0.0000052600000000, 0.0002155400000000, 0.0004251500000000 ] - [ -0.0001118200000000, 0.0000000000000000, 0.0001313300000000 ] - [ -0.0002090500000000, 0.0000000000000000, -0.0002288900000000 ] - [ 0.0023953300000000, 0.0017031300000000, -0.0053074600000000 ] - [ -0.0000211700000000, 0.0001881100000000, -0.0004733500000000 ] - [ 0.0002584600000000, 0.0000000000000000, 0.0003301800000000 ] - [ 0.0000584700000000, 0.0000000000000000, 0.0000241900000000 ] - [ -0.0002357600000000, 0.0000000000000000, 0.0002099200000000 ] - [ -0.0003361100000000, 0.0000000000000000, 0.0005024600000000 ] - [ -0.0000156700000000, -0.0000428200000000, -0.0000699600000000 ] - [ 0.0000448500000000, -0.0000648900000000, -0.0001832300000000 ] - [ 0.0068338400000000, 0.0000000000000000, 0.2261066900000000 ] - [ 0.0000267900000000, 0.0000000000000000, 0.0001222500000000 ] - [ -0.0003176500000000, 0.0000000000000000, -0.0027878000000000 ] - [ 0.0002792100000000, 0.0000000000000000, 0.0001757900000000 ] - [ -0.0011244800000000, 0.0000000000000000, 0.0016557300000000 ] - [ 0.0000563300000000, 0.0000000000000000, -0.0001577100000000 ] - [ 0.0009293900000000, 0.0000000000000000, -0.0013690600000000 ] - [ 0.0002178500000000, 0.0000000000000000, -0.0001608000000000 ] - [ -0.0000392100000000, 0.0000000000000000, 0.0004705600000000 ] - [ 0.0000420700000000, 0.0000000000000000, 0.0004711600000000 ] - [ 0.0002323000000000, 0.0000000000000000, 0.0003187400000000 ] - [ 0.0037346100000000, 0.0000000000000000, 0.0270250400000000 ] - [ -0.0001244900000000, 0.0000000000000000, -0.0001645100000000 ] - [ 0.0000276700000000, 0.0000000000000000, -0.0001654100000000 ] - [ 0.0002979800000000, 0.0000000000000000, -0.0000819700000000 ] - [ -0.0009630500000000, 0.0000000000000000, -0.0007407600000000 ]