# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a2bf2d90-316e-4930-b9de-14fa5ba4a220/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 AlGaO3 / Pna2_1 (33) / materials id 772898](https://mdr.nims.go.jp/datasets/520501e3-185e-478d-b727-7060ff6b085d) ## 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: "Pna2_1" number: 33 Hall_symbol: "P 2c -2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.944052360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.529774959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.184343930000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.172622110000000, 0.153726090000000, 0.000961710000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.186973410000000, 0.836367300000000, 0.805770810000000 ] mass: 26.981539 - symbol: Al # 3 coordinates: [ 0.313026590000000, 0.336367300000000, 0.305770810000000 ] mass: 26.981539 - symbol: Al # 4 coordinates: [ 0.327377890000000, 0.653726090000000, 0.500961710000000 ] mass: 26.981539 - symbol: Al # 5 coordinates: [ 0.672622110000000, 0.346273910000000, 0.000961710000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.686973410000000, 0.663632700000000, 0.805770810000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.813026590000000, 0.163632700000000, 0.305770810000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.827377890000000, 0.846273910000000, 0.500961710000000 ] mass: 26.981539 - symbol: Ga # 9 coordinates: [ 0.173730130000000, 0.467560100000000, 0.798463220000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.191720840000000, 0.148053510000000, 0.584235340000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.308279160000000, 0.648053510000000, 0.084235340000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.326269870000000, 0.967560100000000, 0.298463220000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.673730130000000, 0.032439900000000, 0.798463220000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.691720840000000, 0.351946490000000, 0.584235340000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.808279160000000, 0.851946490000000, 0.084235340000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.826269870000000, 0.532439900000000, 0.298463220000000 ] mass: 69.723000 - symbol: O # 17 coordinates: [ 0.008486370000000, 0.327018540000000, 0.940952730000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.008264720000000, 0.011218620000000, 0.429916900000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.024032250000000, 0.675520870000000, 0.918787880000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.155879940000000, 0.829465150000000, 0.169254930000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.143144850000000, 0.164691410000000, 0.195108780000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.155437830000000, 0.492294260000000, 0.200937700000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.344562170000000, 0.992294260000000, 0.700937700000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.356855150000000, 0.664691410000000, 0.695108780000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.344120060000000, 0.329465150000000, 0.669254930000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.475967750000000, 0.175520870000000, 0.418787880000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.491735280000000, 0.511218620000000, 0.929916900000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.491513630000000, 0.827018540000000, 0.440952730000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.508486370000000, 0.172981460000000, 0.940952730000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.508264720000000, 0.488781380000000, 0.429916900000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.524032250000000, 0.824479130000000, 0.918787880000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.655879940000000, 0.670534850000000, 0.169254930000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.643144850000000, 0.335308590000000, 0.195108780000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.655437830000000, 0.007705740000000, 0.200937700000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.844562170000000, 0.507705740000000, 0.700937700000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.856855150000000, 0.835308590000000, 0.695108780000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.844120060000000, 0.170534850000000, 0.669254930000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.975967750000000, 0.324479130000000, 0.418787880000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.991735280000000, 0.988781380000000, 0.929916900000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.991513630000000, 0.672981460000000, 0.440952730000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.202263230076309, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.117236387207102, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108880939958441 ] # c*unit_cell: lattice: - [ 4.944052360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.529774959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.184343930000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.172622110000000, 0.153726090000000, 0.000961710000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.186973410000000, 0.836367300000000, 0.805770810000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.313026590000000, 0.336367300000000, 0.305770810000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.327377890000000, 0.653726090000000, 0.500961710000000 ] mass: 26.981539 reduced_to: 4 - symbol: Al # 5 coordinates: [ 0.672622110000000, 0.346273910000000, 0.000961710000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.686973410000000, 0.663632700000000, 0.805770810000000 ] mass: 26.981539 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.813026590000000, 0.163632700000000, 0.305770810000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.827377890000000, 0.846273910000000, 0.500961710000000 ] mass: 26.981539 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.173730130000000, 0.467560100000000, 0.798463220000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.191720840000000, 0.148053510000000, 0.584235340000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.308279160000000, 0.648053510000000, 0.084235340000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.326269870000000, 0.967560100000000, 0.298463220000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.673730130000000, 0.032439900000000, 0.798463220000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.691720840000000, 0.351946490000000, 0.584235340000000 ] mass: 69.723000 reduced_to: 14 - symbol: Ga # 15 coordinates: [ 0.808279160000000, 0.851946490000000, 0.084235340000000 ] mass: 69.723000 reduced_to: 15 - symbol: Ga # 16 coordinates: [ 0.826269870000000, 0.532439900000000, 0.298463220000000 ] mass: 69.723000 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.008486370000000, 0.327018540000000, 0.940952730000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.008264720000000, 0.011218620000000, 0.429916900000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.024032250000000, 0.675520870000000, 0.918787880000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.155879940000000, 0.829465150000000, 0.169254930000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.143144850000000, 0.164691410000000, 0.195108780000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.155437830000000, 0.492294260000000, 0.200937700000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.344562170000000, 0.992294260000000, 0.700937700000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.356855150000000, 0.664691410000000, 0.695108780000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.344120060000000, 0.329465150000000, 0.669254930000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.475967750000000, 0.175520870000000, 0.418787880000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.491735280000000, 0.511218620000000, 0.929916900000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.491513630000000, 0.827018540000000, 0.440952730000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.508486370000000, 0.172981460000000, 0.940952730000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.508264720000000, 0.488781380000000, 0.429916900000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.524032250000000, 0.824479130000000, 0.918787880000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.655879940000000, 0.670534850000000, 0.169254930000000 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.643144850000000, 0.335308590000000, 0.195108780000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.655437830000000, 0.007705740000000, 0.200937700000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.844562170000000, 0.507705740000000, 0.700937700000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.856855150000000, 0.835308590000000, 0.695108780000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.844120060000000, 0.170534850000000, 0.669254930000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.975967750000000, 0.324479130000000, 0.418787880000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.991735280000000, 0.988781380000000, 0.929916900000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.991513630000000, 0.672981460000000, 0.440952730000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 9.888104719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.529774959999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.184343930000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.086311055000000, 0.153726090000000, 0.000961710000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.586311055000000, 0.153726090000000, 0.000961710000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.093486705000000, 0.836367300000000, 0.805770810000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 4 coordinates: [ 0.593486705000000, 0.836367300000000, 0.805770810000000 ] mass: 26.981539 reduced_to: 3 - symbol: Al # 5 coordinates: [ 0.156513295000000, 0.336367300000000, 0.305770810000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 6 coordinates: [ 0.656513295000000, 0.336367300000000, 0.305770810000000 ] mass: 26.981539 reduced_to: 5 - symbol: Al # 7 coordinates: [ 0.163688945000000, 0.653726090000000, 0.500961710000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.663688945000000, 0.653726090000000, 0.500961710000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 9 coordinates: [ 0.336311055000000, 0.346273910000000, 0.000961710000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.836311055000000, 0.346273910000000, 0.000961710000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 11 coordinates: [ 0.343486705000000, 0.663632700000000, 0.805770810000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.843486705000000, 0.663632700000000, 0.805770810000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 13 coordinates: [ 0.406513295000000, 0.163632700000000, 0.305770810000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.906513295000000, 0.163632700000000, 0.305770810000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.413688945000000, 0.846273910000000, 0.500961710000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.913688945000000, 0.846273910000000, 0.500961710000000 ] mass: 26.981539 reduced_to: 15 - symbol: Ga # 17 coordinates: [ 0.086865065000000, 0.467560100000000, 0.798463220000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.586865065000000, 0.467560100000000, 0.798463220000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.095860420000000, 0.148053510000000, 0.584235340000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 20 coordinates: [ 0.595860420000000, 0.148053510000000, 0.584235340000000 ] mass: 69.723000 reduced_to: 19 - symbol: Ga # 21 coordinates: [ 0.154139580000000, 0.648053510000000, 0.084235340000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.654139580000000, 0.648053510000000, 0.084235340000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.163134935000000, 0.967560100000000, 0.298463220000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 24 coordinates: [ 0.663134935000000, 0.967560100000000, 0.298463220000000 ] mass: 69.723000 reduced_to: 23 - symbol: Ga # 25 coordinates: [ 0.336865065000000, 0.032439900000000, 0.798463220000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.836865065000000, 0.032439900000000, 0.798463220000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.345860420000000, 0.351946490000000, 0.584235340000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 28 coordinates: [ 0.845860420000000, 0.351946490000000, 0.584235340000000 ] mass: 69.723000 reduced_to: 27 - symbol: Ga # 29 coordinates: [ 0.404139580000000, 0.851946490000000, 0.084235340000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.904139580000000, 0.851946490000000, 0.084235340000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.413134935000000, 0.532439900000000, 0.298463220000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.913134935000000, 0.532439900000000, 0.298463220000000 ] mass: 69.723000 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.004243185000000, 0.327018540000000, 0.940952730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.504243185000000, 0.327018540000000, 0.940952730000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.004132360000000, 0.011218620000000, 0.429916900000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.504132360000000, 0.011218620000000, 0.429916900000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.012016125000000, 0.675520870000000, 0.918787880000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.512016125000000, 0.675520870000000, 0.918787880000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.077939970000000, 0.829465150000000, 0.169254930000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.577939970000000, 0.829465150000000, 0.169254930000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.071572425000000, 0.164691410000000, 0.195108780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.571572425000000, 0.164691410000000, 0.195108780000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.077718915000000, 0.492294260000000, 0.200937700000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.577718915000000, 0.492294260000000, 0.200937700000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.172281085000000, 0.992294260000000, 0.700937700000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.672281085000000, 0.992294260000000, 0.700937700000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.178427575000000, 0.664691410000000, 0.695108780000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.678427575000000, 0.664691410000000, 0.695108780000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.172060030000000, 0.329465150000000, 0.669254930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.672060030000000, 0.329465150000000, 0.669254930000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.237983875000000, 0.175520870000000, 0.418787880000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.737983875000000, 0.175520870000000, 0.418787880000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.245867640000000, 0.511218620000000, 0.929916900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.745867640000000, 0.511218620000000, 0.929916900000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.245756815000000, 0.827018540000000, 0.440952730000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.745756815000000, 0.827018540000000, 0.440952730000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.254243185000000, 0.172981460000000, 0.940952730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.754243185000000, 0.172981460000000, 0.940952730000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.254132360000000, 0.488781380000000, 0.429916900000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.754132360000000, 0.488781380000000, 0.429916900000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.262016125000000, 0.824479130000000, 0.918787880000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.762016125000000, 0.824479130000000, 0.918787880000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.327939970000000, 0.670534850000000, 0.169254930000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.827939970000000, 0.670534850000000, 0.169254930000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 65 coordinates: [ 0.321572425000000, 0.335308590000000, 0.195108780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.821572425000000, 0.335308590000000, 0.195108780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.327718915000000, 0.007705740000000, 0.200937700000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.827718915000000, 0.007705740000000, 0.200937700000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.422281085000000, 0.507705740000000, 0.700937700000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.922281085000000, 0.507705740000000, 0.700937700000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.428427575000000, 0.835308590000000, 0.695108780000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.928427575000000, 0.835308590000000, 0.695108780000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.422060030000000, 0.170534850000000, 0.669254930000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.922060030000000, 0.170534850000000, 0.669254930000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.487983875000000, 0.324479130000000, 0.418787880000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.987983875000000, 0.324479130000000, 0.418787880000000 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.495867640000000, 0.988781380000000, 0.929916900000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.995867640000000, 0.988781380000000, 0.929916900000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.495756815000000, 0.672981460000000, 0.440952730000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.995756815000000, 0.672981460000000, 0.440952730000000 ] mass: 15.999400 reduced_to: 79displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.2910310700000000, -0.0173455000000000, 0.0200359900000000 ] - [ 0.0131721000000000, 0.0005500200000000, -0.0004278400000000 ] - [ -0.0140335000000000, 0.0022201200000000, 0.0053013900000000 ] - [ 0.0052217400000000, -0.0011425300000000, -0.0012233200000000 ] - [ -0.0072094200000000, 0.0005007900000000, 0.0032600600000000 ] - [ 0.0052286500000000, 0.0003044900000000, -0.0011002700000000 ] - [ -0.0030145300000000, -0.0000897600000000, -0.0004690000000000 ] - [ 0.0016957300000000, -0.0001761900000000, 0.0002141300000000 ] - [ 0.0230206900000000, 0.0275535800000000, 0.0035367500000000 ] - [ 0.0228673000000000, -0.0179799000000000, -0.0011803300000000 ] - [ 0.0013313800000000, -0.0012167500000000, -0.0021290500000000 ] - [ 0.0017871900000000, -0.0000546700000000, 0.0006536400000000 ] - [ 0.0040898500000000, -0.0000358800000000, 0.0047737300000000 ] - [ -0.0003161600000000, -0.0007092000000000, -0.0092778800000000 ] - [ 0.0002773100000000, -0.0007193500000000, -0.0002543600000000 ] - [ -0.0015742600000000, 0.0002835000000000, 0.0009769600000000 ] - [ -0.0137028300000000, -0.0044874300000000, 0.0075407900000000 ] - [ 0.0056975500000000, 0.0008350300000000, -0.0012196500000000 ] - [ -0.0070354400000000, 0.0016030200000000, -0.0014274200000000 ] - [ 0.0054788000000000, -0.0002352000000000, -0.0001160600000000 ] - [ -0.0069967400000000, -0.0002965400000000, 0.0010314600000000 ] - [ 0.0038506400000000, 0.0002387000000000, -0.0010796500000000 ] - [ -0.0088363400000000, -0.0017850700000000, 0.0042493100000000 ] - [ 0.0052211800000000, -0.0002088400000000, -0.0010533800000000 ] - [ 0.0157593300000000, -0.0164306500000000, -0.0205269400000000 ] - [ 0.0140377900000000, 0.0068405700000000, 0.0131926700000000 ] - [ -0.0003416300000000, 0.0015451500000000, -0.0021996700000000 ] - [ 0.0019839800000000, -0.0009566700000000, 0.0021180400000000 ] - [ 0.0052125200000000, -0.0065238200000000, 0.0014387100000000 ] - [ 0.0048698700000000, 0.0136115800000000, -0.0076806800000000 ] - [ 0.0018942200000000, 0.0034021800000000, 0.0019732800000000 ] - [ -0.0020668600000000, -0.0011447800000000, -0.0019358900000000 ] - [ 0.0488861100000000, -0.0403158000000000, 0.0105989300000000 ] - [ -0.0087560600000000, -0.0019412100000000, 0.0014347700000000 ] - [ 0.0017863500000000, -0.0000531900000000, 0.0005941300000000 ] - [ -0.0023475200000000, 0.0002069300000000, -0.0002587900000000 ] - [ 0.0036779300000000, -0.0020481700000000, 0.0001308600000000 ] - [ -0.0024540600000000, 0.0003929200000000, -0.0000759800000000 ] - [ 0.0053266200000000, -0.0002625900000000, 0.0023284700000000 ] - [ -0.0034775000000000, 0.0006916500000000, -0.0004829000000000 ] - [ 0.0219705300000000, -0.0000368600000000, -0.0075226000000000 ] - [ -0.0043106400000000, 0.0001161400000000, 0.0003257100000000 ] - [ 0.0037828200000000, 0.0007372400000000, 0.0005506000000000 ] - [ -0.0027417100000000, 0.0000264000000000, -0.0001747900000000 ] - [ 0.0074079000000000, 0.0042080600000000, 0.0039777900000000 ] - [ -0.0034383400000000, -0.0000083400000000, -0.0014349300000000 ] - [ 0.0023904000000000, 0.0005403400000000, 0.0010149300000000 ] - [ -0.0020336100000000, -0.0001486800000000, 0.0001728000000000 ] - [ 0.0052830300000000, -0.0019353700000000, 0.0014016800000000 ] - [ -0.0025149100000000, 0.0001532800000000, 0.0000541900000000 ] - [ 0.0032895200000000, -0.0001802800000000, 0.0005029500000000 ] - [ -0.0025913400000000, -0.0000546800000000, 0.0011431600000000 ] - [ 0.0057713600000000, -0.0054282300000000, 0.0014252400000000 ] - [ -0.0037703400000000, 0.0012651100000000, -0.0003922400000000 ] - [ 0.0009243200000000, 0.0015966000000000, -0.0002299000000000 ] - [ -0.0015108400000000, -0.0000295200000000, 0.0003187200000000 ] - [ 0.1392070600000000, 0.0150348200000000, -0.0392020500000000 ] - [ -0.0105125900000000, -0.0008902900000000, -0.0006661800000000 ] - [ 0.0013329400000000, -0.0006942700000000, -0.0008859200000000 ] - [ -0.0012824500000000, 0.0004346700000000, 0.0006062600000000 ] - [ 0.0023072100000000, 0.0061682500000000, 0.0014484500000000 ] - [ -0.0039494500000000, -0.0017753200000000, -0.0009723700000000 ] - [ -0.0001503900000000, 0.0000363000000000, -0.0004470700000000 ] - [ -0.0009094100000000, -0.0004721800000000, 0.0007533400000000 ] - [ -0.0022522000000000, -0.0048795200000000, -0.0076399400000000 ] - [ -0.0028034000000000, 0.0017497200000000, 0.0050572800000000 ] - [ -0.0016368800000000, 0.0026904500000000, -0.0070272100000000 ] - [ -0.0037358700000000, -0.0017406100000000, 0.0041953400000000 ] - [ -0.0009044000000000, -0.0009750200000000, 0.0000215800000000 ] - [ -0.0015834500000000, 0.0011266000000000, -0.0035471700000000 ] - [ -0.0012707300000000, 0.0008843900000000, 0.0015607000000000 ] - [ 0.0000211300000000, -0.0017790100000000, -0.0032364800000000 ] - [ -0.0038650800000000, -0.0012705400000000, 0.0051900900000000 ] - [ 0.0010532400000000, 0.0008918000000000, -0.0050180900000000 ] - [ -0.0023899000000000, 0.0001831400000000, -0.0002908300000000 ] - [ 0.0015020500000000, 0.0000731900000000, -0.0002155200000000 ] - [ -0.0079154100000000, 0.0031671100000000, 0.0000154600000000 ] - [ 0.0431278000000000, 0.0377953800000000, 0.0182433000000000 ] - [ -0.0014519600000000, -0.0004678600000000, -0.0001535300000000 ] - [ 0.0009731000000000, -0.0007329600000000, -0.0001877700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.2839790700000000, 0.0159626600000000, -0.0148300200000000 ] - [ -0.0119773000000000, -0.0007802800000000, 0.0001942500000000 ] - [ 0.0137215400000000, -0.0016594800000000, -0.0057007200000000 ] - [ -0.0054703500000000, 0.0016395500000000, 0.0007758000000000 ] - [ 0.0073744700000000, -0.0000358600000000, -0.0037510500000000 ] - [ -0.0049793700000000, 0.0002122200000000, 0.0006768000000000 ] - [ 0.0017363800000000, -0.0001382200000000, 0.0002209500000000 ] - [ -0.0029571500000000, -0.0000546900000000, -0.0004581000000000 ] - [ -0.0215687800000000, -0.0271686600000000, -0.0038665500000000 ] - [ -0.0217224600000000, 0.0185403200000000, 0.0009077800000000 ] - [ -0.0015829600000000, 0.0007003300000000, 0.0016717900000000 ] - [ -0.0020073800000000, -0.0004580100000000, -0.0011004200000000 ] - [ -0.0038281200000000, -0.0004628700000000, -0.0051698800000000 ] - [ 0.0006582300000000, 0.0002077800000000, 0.0088846300000000 ] - [ -0.0015507700000000, 0.0009460700000000, 0.0000169200000000 ] - [ 0.0003262700000000, -0.0000517900000000, -0.0012124600000000 ] - [ 0.0149988300000000, 0.0034192700000000, -0.0075940500000000 ] - [ -0.0043549200000000, -0.0018375000000000, 0.0011193100000000 ] - [ 0.0073054000000000, -0.0012808700000000, 0.0013810700000000 ] - [ -0.0052157800000000, 0.0005597100000000, 0.0000543000000000 ] - [ 0.0066735300000000, 0.0006175700000000, -0.0010887900000000 ] - [ -0.0041148900000000, 0.0000805800000000, 0.0010011800000000 ] - [ 0.0073787500000000, 0.0008103500000000, -0.0043933200000000 ] - [ -0.0065790400000000, -0.0008164100000000, 0.0009792300000000 ] - [ -0.0143397500000000, 0.0174537700000000, 0.0203303800000000 ] - [ -0.0126829900000000, -0.0059362000000000, -0.0134157800000000 ] - [ 0.0005978000000000, -0.0018753200000000, 0.0021377400000000 ] - [ -0.0016868500000000, 0.0006555800000000, -0.0021755700000000 ] - [ -0.0054651600000000, 0.0061582900000000, -0.0015184300000000 ] - [ -0.0050719300000000, -0.0139985000000000, 0.0075853300000000 ] - [ -0.0032349500000000, -0.0023584200000000, -0.0020527500000000 ] - [ 0.0007588200000000, 0.0021710200000000, 0.0018433700000000 ] - [ -0.0485283400000000, 0.0429038900000000, -0.0111763000000000 ] - [ 0.0093358600000000, 0.0031690300000000, -0.0014894700000000 ] - [ -0.0018973000000000, -0.0000131300000000, -0.0004197400000000 ] - [ 0.0022491200000000, -0.0002584800000000, 0.0003902300000000 ] - [ -0.0031090800000000, 0.0015242800000000, 0.0000903000000000 ] - [ 0.0030017300000000, -0.0009042900000000, 0.0003047200000000 ] - [ -0.0060141600000000, 0.0006541700000000, -0.0020029800000000 ] - [ 0.0027533100000000, -0.0002564400000000, 0.0007863700000000 ] - [ -0.0217290600000000, -0.0000029600000000, 0.0081315600000000 ] - [ 0.0043587000000000, -0.0001162100000000, 0.0008231100000000 ] - [ -0.0033987900000000, -0.0001641900000000, -0.0014594600000000 ] - [ 0.0031129700000000, 0.0005215000000000, -0.0007453800000000 ] - [ -0.0077553700000000, -0.0036606800000000, -0.0048916300000000 ] - [ 0.0030713200000000, 0.0005635700000000, 0.0005346800000000 ] - [ -0.0024226600000000, -0.0005341000000000, 0.0001464600000000 ] - [ 0.0019774200000000, 0.0001471800000000, 0.0009888700000000 ] - [ -0.0045747800000000, 0.0023532100000000, -0.0010943700000000 ] - [ 0.0032228600000000, 0.0002778400000000, 0.0002637200000000 ] - [ -0.0038087700000000, -0.0003430700000000, -0.0002831300000000 ] - [ 0.0020339400000000, -0.0004664300000000, -0.0009323900000000 ] - [ -0.0056560300000000, 0.0053613000000000, -0.0012612700000000 ] - [ 0.0038365600000000, -0.0013202200000000, 0.0005404200000000 ] - [ -0.0014457600000000, -0.0003706400000000, 0.0001595200000000 ] - [ 0.0009721300000000, 0.0012557600000000, -0.0003902200000000 ] - [ -0.1301046800000000, -0.0151984600000000, 0.0358098400000000 ] - [ 0.0111458000000000, -0.0003277100000000, 0.0006361400000000 ] - [ -0.0014198300000000, 0.0007544200000000, 0.0010057100000000 ] - [ 0.0011804300000000, -0.0003893300000000, -0.0004730700000000 ] - [ -0.0017436300000000, -0.0056270400000000, -0.0011992000000000 ] - [ 0.0044601900000000, 0.0022948800000000, 0.0011896300000000 ] - [ -0.0005534200000000, -0.0004630800000000, 0.0007505600000000 ] - [ 0.0001664100000000, 0.0000328900000000, -0.0004444100000000 ] - [ 0.0022916200000000, 0.0048360500000000, 0.0087409200000000 ] - [ 0.0028355700000000, -0.0017763200000000, -0.0039289200000000 ] - [ 0.0019941800000000, -0.0032033900000000, 0.0060342700000000 ] - [ 0.0041169500000000, 0.0012351000000000, -0.0051459400000000 ] - [ 0.0005544600000000, 0.0004462400000000, -0.0009176800000000 ] - [ 0.0011825200000000, -0.0016601800000000, 0.0026026100000000 ] - [ 0.0012279700000000, -0.0008813400000000, -0.0003971400000000 ] - [ -0.0000858700000000, 0.0017687200000000, 0.0043659400000000 ] - [ 0.0046129700000000, 0.0008167000000000, -0.0048921000000000 ] - [ -0.0003578400000000, -0.0013331600000000, 0.0053381400000000 ] - [ 0.0018578300000000, 0.0003289100000000, 0.0004813100000000 ] - [ -0.0020771700000000, 0.0004571100000000, 0.0004655100000000 ] - [ 0.0080249400000000, -0.0031205500000000, 0.0001446100000000 ] - [ -0.0434292700000000, -0.0392986800000000, -0.0188465800000000 ] - [ 0.0009210300000000, -0.0007510800000000, 0.0000856500000000 ] - [ -0.0015051700000000, -0.0004835900000000, 0.0001275600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0123665000000000, -0.2494838000000000, -0.0028522900000000 ] - [ 0.0012904700000000, -0.0012897100000000, 0.0003610500000000 ] - [ -0.0046955500000000, 0.0189522600000000, 0.0135258800000000 ] - [ 0.0017082000000000, 0.0004147400000000, 0.0005947100000000 ] - [ 0.0006183200000000, -0.0008763900000000, 0.0081948800000000 ] - [ -0.0012980700000000, -0.0004884800000000, 0.0008189300000000 ] - [ -0.0006528900000000, 0.0025688300000000, -0.0003379000000000 ] - [ -0.0005670400000000, 0.0012177100000000, -0.0001476500000000 ] - [ 0.0189634300000000, 0.0034472000000000, -0.0012547300000000 ] - [ -0.0267524200000000, 0.0034891400000000, 0.0040624700000000 ] - [ 0.0003450900000000, 0.0052401500000000, -0.0004884700000000 ] - [ -0.0004358100000000, 0.0072657700000000, 0.0003531400000000 ] - [ 0.0004190900000000, -0.0042894100000000, -0.0003007700000000 ] - [ -0.0008600700000000, -0.0052309200000000, 0.0005561000000000 ] - [ -0.0014606200000000, 0.0005767500000000, -0.0000119800000000 ] - [ -0.0004633000000000, 0.0003448800000000, 0.0013246700000000 ] - [ 0.0064340600000000, 0.0219946300000000, -0.0179816800000000 ] - [ 0.0001325700000000, 0.0002763200000000, -0.0008120600000000 ] - [ -0.0001937800000000, -0.0058900400000000, 0.0004014200000000 ] - [ 0.0006821200000000, -0.0014310300000000, -0.0000919800000000 ] - [ -0.0010689900000000, 0.0143764500000000, 0.0021209200000000 ] - [ 0.0002163600000000, 0.0035181900000000, -0.0000794000000000 ] - [ -0.0022938600000000, -0.0045651900000000, -0.0109238300000000 ] - [ 0.0013007400000000, -0.0009747200000000, -0.0010894600000000 ] - [ -0.0050536400000000, -0.0056627400000000, -0.0000600200000000 ] - [ 0.0153993800000000, -0.0073161400000000, 0.0108906900000000 ] - [ 0.0023523200000000, -0.0003481800000000, -0.0009597300000000 ] - [ -0.0010614400000000, -0.0023009600000000, -0.0022421900000000 ] - [ -0.0041070000000000, 0.0015069100000000, -0.0006347100000000 ] - [ 0.0145441800000000, 0.0177822300000000, -0.0101102400000000 ] - [ 0.0002795700000000, 0.0031390800000000, 0.0004752100000000 ] - [ -0.0024870900000000, 0.0044423700000000, 0.0024092800000000 ] - [ -0.0467902700000000, 0.0973544100000000, -0.0299275900000000 ] - [ -0.0003005500000000, 0.0012027700000000, 0.0001872100000000 ] - [ 0.0006949500000000, 0.0022485600000000, -0.0011230700000000 ] - [ 0.0003873600000000, 0.0006506800000000, 0.0005661500000000 ] - [ 0.0010184800000000, -0.0115635600000000, -0.0013909000000000 ] - [ 0.0003786200000000, -0.0023398000000000, -0.0000147900000000 ] - [ 0.0007965400000000, -0.0080175000000000, 0.0062795700000000 ] - [ -0.0008378000000000, -0.0002705900000000, 0.0001061900000000 ] - [ 0.0001870300000000, 0.0191426500000000, 0.0046038200000000 ] - [ -0.0000875700000000, 0.0014334500000000, 0.0003605100000000 ] - [ 0.0007907000000000, -0.0051226200000000, -0.0047926500000000 ] - [ 0.0003513100000000, -0.0006699900000000, -0.0004836300000000 ] - [ 0.0040158700000000, 0.0029040100000000, -0.0055248000000000 ] - [ -0.0007150800000000, 0.0013916300000000, -0.0009623500000000 ] - [ 0.0000709400000000, -0.0029724600000000, 0.0004761700000000 ] - [ -0.0000745400000000, -0.0018192100000000, 0.0001872600000000 ] - [ -0.0028101400000000, 0.0018312200000000, 0.0052601300000000 ] - [ 0.0004453000000000, 0.0008948900000000, 0.0006779800000000 ] - [ -0.0005268500000000, 0.0014268100000000, 0.0001801400000000 ] - [ -0.0002690800000000, 0.0015348400000000, 0.0002606000000000 ] - [ -0.0047644300000000, -0.0067442100000000, 0.0013214500000000 ] - [ 0.0045273600000000, -0.0039743700000000, 0.0003086600000000 ] - [ 0.0004112200000000, -0.0003861000000000, 0.0007614100000000 ] - [ -0.0007396000000000, -0.0000942000000000, 0.0001937000000000 ] - [ 0.0090263600000000, 0.0218507200000000, 0.0013542600000000 ] - [ 0.0020447300000000, 0.0072865900000000, 0.0014585200000000 ] - [ -0.0005917600000000, -0.0010862600000000, -0.0000988800000000 ] - [ 0.0002855400000000, -0.0006880500000000, -0.0001551000000000 ] - [ 0.0057990900000000, -0.0048570700000000, -0.0015931200000000 ] - [ -0.0058275800000000, -0.0048568700000000, -0.0006991700000000 ] - [ 0.0001840300000000, -0.0033877700000000, 0.0007127300000000 ] - [ -0.0008371700000000, -0.0035032600000000, 0.0008264400000000 ] - [ -0.0029395400000000, 0.0002143500000000, -0.0022864600000000 ] - [ 0.0040458100000000, 0.0007221400000000, -0.0041856100000000 ] - [ 0.0027097900000000, 0.0016130000000000, 0.0019320800000000 ] - [ -0.0032493000000000, 0.0017412900000000, 0.0038483400000000 ] - [ -0.0011328000000000, -0.0009340100000000, -0.0002488600000000 ] - [ 0.0023844600000000, -0.0043898100000000, 0.0033983200000000 ] - [ 0.0009448700000000, -0.0003812000000000, 0.0000322300000000 ] - [ -0.0013396400000000, -0.0046537500000000, -0.0050904200000000 ] - [ -0.0003250300000000, 0.0010410000000000, 0.0005677600000000 ] - [ 0.0008290600000000, 0.0059019300000000, -0.0009760800000000 ] - [ -0.0010387200000000, 0.0007760200000000, -0.0003767200000000 ] - [ -0.0004082200000000, 0.0018826000000000, 0.0000940400000000 ] - [ -0.0008791300000000, 0.0020907200000000, -0.0003462200000000 ] - [ 0.0356825400000000, 0.0796237800000000, 0.0293079300000000 ] - [ -0.0002629400000000, -0.0014312400000000, -0.0002059600000000 ] - [ -0.0001320300000000, -0.0030220400000000, -0.0004914600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0209059700000000, 0.2481432900000000, 0.0078286100000000 ] - [ -0.0000320100000000, 0.0010615200000000, -0.0006120600000000 ] - [ 0.0043710900000000, -0.0185176500000000, -0.0141148500000000 ] - [ -0.0019521400000000, 0.0001053500000000, -0.0010384300000000 ] - [ -0.0003621800000000, 0.0012792000000000, -0.0086083300000000 ] - [ 0.0015582400000000, 0.0009930400000000, -0.0012640600000000 ] - [ -0.0006123800000000, -0.0028010100000000, 0.0001111700000000 ] - [ -0.0006918400000000, -0.0014500500000000, -0.0000905700000000 ] - [ -0.0175493400000000, -0.0033226200000000, 0.0009928500000000 ] - [ 0.0279773600000000, -0.0032856800000000, -0.0043482100000000 ] - [ -0.0005648200000000, -0.0057567000000000, -0.0000044000000000 ] - [ 0.0001670100000000, -0.0077784200000000, -0.0008093400000000 ] - [ -0.0001702200000000, 0.0037759300000000, -0.0001448700000000 ] - [ 0.0011904500000000, 0.0047212600000000, -0.0010699100000000 ] - [ 0.0002036700000000, -0.0003370800000000, -0.0002269400000000 ] - [ -0.0008114600000000, -0.0001000400000000, -0.0015495800000000 ] - [ -0.0051605500000000, -0.0229524300000000, 0.0177503200000000 ] - [ 0.0012166900000000, -0.0013174900000000, 0.0007167900000000 ] - [ 0.0004624900000000, 0.0062147600000000, -0.0004487000000000 ] - [ -0.0004087000000000, 0.0017554200000000, 0.0000375400000000 ] - [ 0.0008199200000000, -0.0140815800000000, -0.0022078500000000 ] - [ -0.0004923500000000, -0.0031942500000000, 0.0000057300000000 ] - [ 0.0009659600000000, 0.0036742400000000, 0.0108863400000000 ] - [ -0.0026405000000000, -0.0000490500000000, 0.0009915200000000 ] - [ 0.0063851100000000, 0.0068051300000000, -0.0000230800000000 ] - [ -0.0140332500000000, 0.0083478500000000, -0.0109653200000000 ] - [ -0.0020728600000000, 0.0000040400000000, 0.0008997700000000 ] - [ 0.0013410000000000, 0.0019788700000000, 0.0021876000000000 ] - [ 0.0038875800000000, -0.0018024800000000, 0.0005855400000000 ] - [ -0.0150025500000000, -0.0181586200000000, 0.0100213200000000 ] - [ -0.0016014000000000, -0.0021249200000000, -0.0005629200000000 ] - [ 0.0010968300000000, -0.0034329500000000, -0.0024787800000000 ] - [ 0.0439435700000000, -0.0910986100000000, 0.0275981700000000 ] - [ 0.0008580500000000, 0.0000580000000000, -0.0002705800000000 ] - [ -0.0007726100000000, -0.0023263900000000, 0.0012868800000000 ] - [ -0.0004659900000000, -0.0006987800000000, -0.0004166200000000 ] - [ -0.0004132700000000, 0.0110414800000000, 0.0016644200000000 ] - [ 0.0001515400000000, 0.0018191500000000, 0.0002584400000000 ] - [ -0.0014740000000000, 0.0085400300000000, -0.0060556700000000 ] - [ 0.0001195900000000, 0.0006907100000000, 0.0001998900000000 ] - [ -0.0001306500000000, -0.0192206200000000, -0.0040597800000000 ] - [ 0.0001368000000000, -0.0014530500000000, 0.0008049900000000 ] - [ -0.0003989500000000, 0.0056844800000000, 0.0037949900000000 ] - [ 0.0000016300000000, 0.0012483000000000, -0.0004421600000000 ] - [ -0.0043820500000000, -0.0023870700000000, 0.0046242000000000 ] - [ 0.0003563400000000, -0.0008195800000000, 0.0000333600000000 ] - [ -0.0001157600000000, 0.0029524900000000, 0.0007027100000000 ] - [ 0.0000162800000000, 0.0017998000000000, 0.0009699800000000 ] - [ 0.0035197100000000, -0.0013752500000000, -0.0049468700000000 ] - [ 0.0002543800000000, -0.0004643000000000, -0.0003730800000000 ] - [ -0.0000104900000000, -0.0019476900000000, 0.0000835500000000 ] - [ -0.0003011600000000, -0.0020642000000000, -0.0000198700000000 ] - [ 0.0048073200000000, 0.0066906200000000, -0.0011374400000000 ] - [ -0.0044733000000000, 0.0039483600000000, -0.0001533000000000 ] - [ -0.0009622700000000, 0.0016145700000000, -0.0008477800000000 ] - [ 0.0002005500000000, 0.0013248500000000, -0.0002717300000000 ] - [ -0.0092040600000000, -0.0232542700000000, -0.0012336900000000 ] - [ -0.0014982400000000, -0.0085299000000000, -0.0015502800000000 ] - [ 0.0005120300000000, 0.0011453400000000, 0.0002341100000000 ] - [ -0.0003644700000000, 0.0007421600000000, 0.0002967800000000 ] - [ -0.0053084700000000, 0.0054167200000000, 0.0018798300000000 ] - [ 0.0063577900000000, 0.0053572000000000, 0.0009416100000000 ] - [ -0.0009266700000000, 0.0029568000000000, -0.0004184400000000 ] - [ 0.0001466100000000, 0.0030700200000000, -0.0005124400000000 ] - [ 0.0029810800000000, -0.0001532200000000, 0.0034455900000000 ] - [ -0.0039884200000000, -0.0006799300000000, 0.0053388600000000 ] - [ -0.0023539200000000, -0.0022221500000000, -0.0028683600000000 ] - [ 0.0036084200000000, -0.0023261300000000, -0.0047746100000000 ] - [ 0.0007618500000000, 0.0003754100000000, -0.0006718400000000 ] - [ -0.0027498800000000, 0.0038548200000000, -0.0043436500000000 ] - [ -0.0010144800000000, 0.0003972100000000, 0.0011389900000000 ] - [ 0.0012877700000000, 0.0046550800000000, 0.0062233300000000 ] - [ 0.0010588400000000, -0.0014728600000000, -0.0002824100000000 ] - [ -0.0001248900000000, -0.0063466000000000, 0.0012905000000000 ] - [ 0.0004766900000000, -0.0002457200000000, 0.0006102100000000 ] - [ -0.0001584400000000, -0.0013211900000000, 0.0001587700000000 ] - [ 0.0009539700000000, -0.0020713800000000, 0.0004966000000000 ] - [ -0.0386296100000000, -0.0832759400000000, -0.0313841800000000 ] - [ -0.0002872400000000, 0.0001902200000000, 0.0001211200000000 ] - [ -0.0003923000000000, 0.0017841400000000, 0.0003900000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0185721600000000, -0.0056017200000000, -0.2384131000000000 ] - [ 0.0003222500000000, 0.0003751800000000, -0.0036148700000000 ] - [ -0.0002496600000000, 0.0125947100000000, 0.0036891400000000 ] - [ 0.0002975900000000, 0.0006235000000000, 0.0002628800000000 ] - [ 0.0094374200000000, 0.0186477200000000, 0.0187528700000000 ] - [ -0.0012504600000000, 0.0002599600000000, 0.0009403800000000 ] - [ -0.0002941200000000, -0.0003370100000000, 0.0037196600000000 ] - [ -0.0009721100000000, -0.0001427900000000, 0.0018835600000000 ] - [ -0.0004643300000000, -0.0041423900000000, -0.0115681100000000 ] - [ 0.0044009800000000, 0.0012068700000000, -0.0115615900000000 ] - [ -0.0013001300000000, -0.0001371600000000, 0.0004797100000000 ] - [ 0.0008111500000000, 0.0000030300000000, 0.0004635000000000 ] - [ 0.0050791600000000, 0.0007352300000000, 0.0022382700000000 ] - [ -0.0202380600000000, 0.0006137000000000, 0.0177036300000000 ] - [ -0.0004903500000000, 0.0000039600000000, 0.0031030500000000 ] - [ -0.0017373400000000, -0.0013319000000000, 0.0045224400000000 ] - [ 0.0001473600000000, -0.0127901400000000, 0.0064128300000000 ] - [ 0.0006334700000000, -0.0009687800000000, 0.0006623400000000 ] - [ 0.0006888800000000, -0.0003672500000000, 0.0175236400000000 ] - [ -0.0000115600000000, 0.0001821200000000, 0.0033334200000000 ] - [ 0.0021019200000000, -0.0012191500000000, -0.0085219700000000 ] - [ 0.0000249200000000, 0.0001071300000000, -0.0037433700000000 ] - [ 0.0100944200000000, -0.0212980500000000, 0.0201640400000000 ] - [ -0.0027435500000000, -0.0008410700000000, 0.0015222900000000 ] - [ -0.0122337900000000, 0.0054273700000000, 0.0048694700000000 ] - [ 0.0125179300000000, 0.0049971600000000, 0.0062254100000000 ] - [ -0.0014033000000000, 0.0003295800000000, 0.0057563400000000 ] - [ 0.0000715400000000, -0.0022106700000000, 0.0064321000000000 ] - [ 0.0011328600000000, -0.0022167600000000, -0.0066352900000000 ] - [ -0.0023100800000000, -0.0018259900000000, -0.0138974400000000 ] - [ 0.0004759900000000, 0.0023393200000000, 0.0016077400000000 ] - [ -0.0033088300000000, 0.0030483200000000, 0.0012251300000000 ] - [ 0.0136475200000000, -0.0305847600000000, 0.0282224800000000 ] - [ 0.0019102500000000, 0.0018506000000000, 0.0006052700000000 ] - [ 0.0025845600000000, 0.0033679300000000, -0.0103083900000000 ] - [ -0.0009615700000000, 0.0000652700000000, -0.0017410700000000 ] - [ 0.0012243000000000, -0.0015616500000000, 0.0018686400000000 ] - [ 0.0003613300000000, -0.0002536600000000, 0.0010581900000000 ] - [ 0.0022878900000000, 0.0084813700000000, 0.0052043400000000 ] - [ -0.0003830400000000, 0.0012752800000000, 0.0015899500000000 ] - [ -0.0115587900000000, 0.0085724100000000, 0.1196292500000000 ] - [ -0.0004544000000000, -0.0003966600000000, 0.0017481900000000 ] - [ 0.0011960900000000, -0.0053674300000000, 0.0012255900000000 ] - [ 0.0000001600000000, -0.0003652400000000, 0.0001561000000000 ] - [ 0.0023364400000000, -0.0031258400000000, -0.0080379100000000 ] - [ -0.0009968500000000, 0.0002579600000000, -0.0014910500000000 ] - [ 0.0002668600000000, -0.0003941400000000, -0.0007883900000000 ] - [ -0.0002693500000000, -0.0001337700000000, -0.0005718600000000 ] - [ 0.0029968000000000, 0.0017559400000000, -0.0060646400000000 ] - [ -0.0000763600000000, 0.0003331200000000, -0.0009808300000000 ] - [ -0.0047462600000000, -0.0021618300000000, -0.0097258600000000 ] - [ 0.0006900000000000, -0.0005797200000000, -0.0021869100000000 ] - [ 0.0014738500000000, 0.0025566800000000, 0.0022759900000000 ] - [ -0.0016994900000000, 0.0008713200000000, 0.0010227200000000 ] - [ -0.0009347300000000, 0.0015277000000000, -0.0028901000000000 ] - [ 0.0001492400000000, 0.0015094700000000, -0.0015576800000000 ] - [ -0.0395000000000000, -0.0017964200000000, 0.0292871700000000 ] - [ -0.0032689200000000, -0.0003338600000000, 0.0026074200000000 ] - [ -0.0003702300000000, -0.0005982700000000, -0.0026933200000000 ] - [ 0.0008696300000000, -0.0006506500000000, -0.0012706000000000 ] - [ 0.0023239800000000, -0.0023287000000000, 0.0030059600000000 ] - [ -0.0029072000000000, -0.0017362200000000, 0.0004300500000000 ] - [ -0.0010036600000000, -0.0001853700000000, 0.0016192100000000 ] - [ 0.0010124800000000, -0.0000586600000000, 0.0017879100000000 ] - [ -0.0060312400000000, -0.0029028300000000, 0.0025105300000000 ] - [ 0.0043246700000000, -0.0034302300000000, 0.0025446900000000 ] - [ -0.0074888900000000, 0.0026298800000000, 0.0006183400000000 ] - [ 0.0066530300000000, 0.0042401200000000, 0.0006025600000000 ] - [ 0.0003461500000000, -0.0000824600000000, -0.0011212600000000 ] - [ -0.0012191000000000, 0.0001848600000000, -0.0023438300000000 ] - [ 0.0008730300000000, -0.0006359100000000, -0.0003691000000000 ] - [ -0.0009322600000000, -0.0011496600000000, -0.0019616100000000 ] - [ 0.0019228900000000, 0.0005109100000000, -0.0023244900000000 ] - [ -0.0020811200000000, 0.0016233000000000, -0.0070185600000000 ] - [ -0.0012658900000000, 0.0001477000000000, -0.0014573700000000 ] - [ 0.0039323500000000, -0.0033284100000000, -0.0096248500000000 ] - [ 0.0012700100000000, -0.0011575100000000, 0.0014911100000000 ] - [ 0.0162750800000000, 0.0290590700000000, 0.0328680900000000 ] - [ -0.0004339400000000, -0.0007401100000000, -0.0009046600000000 ] - [ -0.0001476500000000, -0.0008449700000000, -0.0020835400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0162524000000000, 0.0051039600000000, 0.2280568800000000 ] - [ 0.0009398900000000, -0.0005978300000000, 0.0033453500000000 ] - [ -0.0000596900000000, -0.0121650700000000, -0.0040237600000000 ] - [ -0.0005411700000000, -0.0001131600000000, -0.0006792800000000 ] - [ -0.0091702500000000, -0.0180696400000000, -0.0190718100000000 ] - [ 0.0015030500000000, 0.0002510300000000, -0.0013905300000000 ] - [ -0.0009818700000000, 0.0001120200000000, -0.0039578500000000 ] - [ -0.0002951200000000, -0.0000855500000000, -0.0021232600000000 ] - [ 0.0016234800000000, 0.0042646500000000, 0.0112727200000000 ] - [ -0.0030065200000000, -0.0010454700000000, 0.0112787800000000 ] - [ 0.0010462400000000, -0.0003776400000000, -0.0008922700000000 ] - [ -0.0010609900000000, -0.0005145500000000, -0.0008745600000000 ] - [ -0.0047947300000000, -0.0012383800000000, -0.0026847200000000 ] - [ 0.0204462200000000, -0.0011035600000000, -0.0180368000000000 ] - [ -0.0007586500000000, 0.0002150800000000, -0.0033443000000000 ] - [ 0.0004536500000000, 0.0015387700000000, -0.0047594100000000 ] - [ 0.0011558900000000, 0.0118440200000000, -0.0064007200000000 ] - [ 0.0007165500000000, -0.0000521900000000, -0.0007339800000000 ] - [ -0.0004317100000000, 0.0007112600000000, -0.0177313700000000 ] - [ 0.0002825500000000, 0.0001379900000000, -0.0033928600000000 ] - [ -0.0023725400000000, 0.0015297100000000, 0.0083915100000000 ] - [ -0.0002884900000000, 0.0002155200000000, 0.0036511700000000 ] - [ -0.0113885300000000, 0.0201643900000000, -0.0201386400000000 ] - [ 0.0013906200000000, -0.0001786500000000, -0.0016244600000000 ] - [ 0.0136818200000000, -0.0043851500000000, -0.0048421800000000 ] - [ -0.0112254400000000, -0.0040429700000000, -0.0062201200000000 ] - [ 0.0017199800000000, -0.0006462100000000, -0.0058301600000000 ] - [ 0.0001794700000000, 0.0019421000000000, -0.0065117700000000 ] - [ -0.0014042100000000, 0.0019006700000000, 0.0065150300000000 ] - [ 0.0020555600000000, 0.0015429800000000, 0.0137209500000000 ] - [ -0.0018086700000000, -0.0013168800000000, -0.0017134600000000 ] - [ 0.0019468300000000, -0.0020248800000000, -0.0013316600000000 ] - [ -0.0132865500000000, 0.0321355500000000, -0.0279705500000000 ] - [ -0.0013506600000000, -0.0006059800000000, -0.0006743600000000 ] - [ -0.0026753000000000, -0.0034230600000000, 0.0104820800000000 ] - [ 0.0008629200000000, -0.0001102300000000, 0.0018922100000000 ] - [ -0.0006609100000000, 0.0010358300000000, -0.0016475800000000 ] - [ 0.0001893500000000, -0.0002647900000000, -0.0008291100000000 ] - [ -0.0030008800000000, -0.0080026700000000, -0.0048623300000000 ] - [ -0.0003272800000000, -0.0008490300000000, -0.0012767300000000 ] - [ 0.0107231000000000, -0.0079833300000000, -0.1098160400000000 ] - [ 0.0004987700000000, 0.0003926600000000, -0.0005720900000000 ] - [ -0.0008077300000000, 0.0058821000000000, -0.0021269100000000 ] - [ 0.0003682600000000, 0.0009198900000000, -0.0010661200000000 ] - [ -0.0027857200000000, 0.0037667700000000, 0.0071633900000000 ] - [ 0.0006245900000000, 0.0003065300000000, 0.0005543000000000 ] - [ -0.0003111200000000, 0.0003998300000000, 0.0019225500000000 ] - [ 0.0002181100000000, 0.0001270700000000, 0.0017185000000000 ] - [ -0.0023222800000000, -0.0013897600000000, 0.0063876300000000 ] - [ 0.0007973800000000, 0.0000856000000000, 0.0012713500000000 ] - [ 0.0041932800000000, 0.0016361900000000, 0.0099602400000000 ] - [ -0.0012357100000000, 0.0000620500000000, 0.0024280300000000 ] - [ -0.0013610900000000, -0.0025707700000000, -0.0021345200000000 ] - [ 0.0017644700000000, -0.0008995800000000, -0.0008719700000000 ] - [ 0.0004010700000000, -0.0002991400000000, 0.0028382900000000 ] - [ -0.0006765100000000, -0.0002851300000000, 0.0014914800000000 ] - [ 0.0404822600000000, 0.0006234400000000, -0.0289882400000000 ] - [ 0.0037608400000000, -0.0008917200000000, -0.0026795100000000 ] - [ 0.0002713200000000, 0.0006424500000000, 0.0028426800000000 ] - [ -0.0009643900000000, 0.0006972000000000, 0.0014189100000000 ] - [ -0.0017662000000000, 0.0028350400000000, -0.0028058400000000 ] - [ 0.0034186100000000, 0.0022271700000000, -0.0002050800000000 ] - [ 0.0002852300000000, -0.0002511200000000, -0.0013003100000000 ] - [ -0.0017313800000000, -0.0003649100000000, -0.0014749300000000 ] - [ 0.0060438600000000, 0.0028907600000000, -0.0013160100000000 ] - [ -0.0042608900000000, 0.0034152500000000, -0.0013618700000000 ] - [ 0.0078229000000000, -0.0031522700000000, -0.0015174600000000 ] - [ -0.0062396500000000, -0.0047650100000000, -0.0015053100000000 ] - [ -0.0007242500000000, -0.0004700400000000, 0.0001931200000000 ] - [ 0.0008370300000000, -0.0007415600000000, 0.0013943600000000 ] - [ -0.0009352200000000, 0.0006478100000000, 0.0015126900000000 ] - [ 0.0008985100000000, 0.0011577400000000, 0.0030848700000000 ] - [ -0.0012082200000000, -0.0009470900000000, 0.0026106300000000 ] - [ 0.0028711700000000, -0.0020674700000000, 0.0073523200000000 ] - [ 0.0007168000000000, 0.0003661600000000, 0.0016815400000000 ] - [ -0.0044939500000000, 0.0038568600000000, 0.0098903600000000 ] - [ -0.0011528800000000, 0.0011847300000000, -0.0013447500000000 ] - [ -0.0165989200000000, -0.0296265000000000, -0.0325229700000000 ] - [ -0.0001014300000000, -0.0004803100000000, 0.0008369800000000 ] - [ -0.0003715300000000, -0.0003695700000000, 0.0020196300000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0132626300000000, -0.0046779400000000, -0.0002376800000000 ] - [ 0.0059795800000000, 0.0017203500000000, 0.0002999900000000 ] - [ -0.1978731600000000, -0.0339037600000000, 0.0186580300000000 ] - [ 0.0127241500000000, -0.0000744600000000, -0.0001109800000000 ] - [ -0.0043647200000000, 0.0000561000000000, -0.0018209200000000 ] - [ 0.0030429100000000, 0.0002706100000000, 0.0002322600000000 ] - [ -0.0079255400000000, -0.0006016200000000, -0.0093966400000000 ] - [ 0.0044750300000000, 0.0013136200000000, 0.0012487300000000 ] - [ 0.0025277700000000, 0.0004191600000000, 0.0008168600000000 ] - [ 0.0021003800000000, -0.0003412500000000, -0.0012932900000000 ] - [ 0.0260593300000000, -0.0238760100000000, -0.0031433600000000 ] - [ 0.0257827100000000, 0.0246456900000000, -0.0054940900000000 ] - [ 0.0023177400000000, 0.0004975700000000, 0.0002881800000000 ] - [ -0.0000997700000000, -0.0011620500000000, -0.0009357400000000 ] - [ 0.0033249800000000, 0.0004131000000000, -0.0050805600000000 ] - [ -0.0011287900000000, -0.0009132900000000, 0.0202040600000000 ] - [ -0.0148880600000000, -0.0001203600000000, 0.0086337000000000 ] - [ 0.0061473500000000, -0.0006432700000000, -0.0010977200000000 ] - [ -0.0123039700000000, 0.0037955000000000, -0.0049937000000000 ] - [ 0.0051990900000000, -0.0010142900000000, 0.0008265000000000 ] - [ -0.0189003000000000, -0.0076154800000000, 0.0046530400000000 ] - [ 0.0062354400000000, 0.0016845900000000, -0.0010125800000000 ] - [ -0.0072001200000000, 0.0001815000000000, -0.0016096900000000 ] - [ 0.0038527500000000, -0.0015398800000000, 0.0010689200000000 ] - [ 0.0233328000000000, 0.0243442200000000, -0.0041925800000000 ] - [ 0.0240332000000000, -0.0221108500000000, -0.0023541200000000 ] - [ 0.0017789300000000, -0.0006383800000000, -0.0014570000000000 ] - [ 0.0020556500000000, 0.0000249100000000, 0.0021221100000000 ] - [ 0.0141453700000000, 0.0011545300000000, 0.0128920900000000 ] - [ 0.0056080900000000, 0.0018189800000000, -0.0170695000000000 ] - [ 0.0021340800000000, -0.0011056600000000, 0.0009135200000000 ] - [ -0.0010296800000000, 0.0019476500000000, -0.0002833300000000 ] - [ 0.0029161900000000, 0.0013907000000000, -0.0001555000000000 ] - [ -0.0020542900000000, 0.0004971900000000, -0.0000328600000000 ] - [ 0.0048633400000000, 0.0025503300000000, -0.0013260600000000 ] - [ -0.0027212700000000, -0.0004014600000000, 0.0005016500000000 ] - [ 0.0317480500000000, 0.0068349700000000, -0.0037942700000000 ] - [ -0.0087865100000000, 0.0026991100000000, -0.0003557800000000 ] - [ 0.0065630500000000, 0.0003221500000000, 0.0027890000000000 ] - [ -0.0039187900000000, 0.0002839100000000, -0.0006416400000000 ] - [ 0.0031761600000000, 0.0014332800000000, 0.0028242800000000 ] - [ -0.0020207200000000, -0.0002022900000000, 0.0003014300000000 ] - [ 0.0030497600000000, -0.0009578800000000, 0.0008096600000000 ] - [ -0.0021432300000000, 0.0005998300000000, -0.0003419900000000 ] - [ 0.0339032300000000, 0.0256283700000000, -0.0168476700000000 ] - [ -0.0078701800000000, 0.0020939900000000, -0.0014678000000000 ] - [ 0.0213144600000000, 0.0011705700000000, -0.0001854700000000 ] - [ -0.0067948000000000, -0.0023907900000000, 0.0005568100000000 ] - [ 0.0027181200000000, -0.0000862900000000, 0.0003614900000000 ] - [ -0.0021385900000000, 0.0000704600000000, 0.0002591000000000 ] - [ 0.0007654300000000, -0.0011848500000000, 0.0022372100000000 ] - [ -0.0018462000000000, 0.0002141000000000, -0.0000435100000000 ] - [ 0.0048252800000000, 0.0041035800000000, -0.0028085000000000 ] - [ -0.0031644800000000, -0.0009755100000000, 0.0005133700000000 ] - [ 0.0013161100000000, 0.0000280900000000, 0.0038865900000000 ] - [ -0.0048707500000000, 0.0006105300000000, -0.0041192500000000 ] - [ 0.0028560200000000, -0.0046359500000000, -0.0031253700000000 ] - [ -0.0033868900000000, 0.0008258400000000, 0.0010731300000000 ] - [ 0.0004093700000000, 0.0014788200000000, 0.0018995600000000 ] - [ -0.0012968200000000, -0.0006206600000000, -0.0003421200000000 ] - [ 0.0140932400000000, -0.0000795200000000, -0.0015861800000000 ] - [ -0.0094834900000000, -0.0018205600000000, 0.0042139300000000 ] - [ -0.0015120200000000, 0.0045264900000000, -0.0057487400000000 ] - [ -0.0013701300000000, -0.0013796100000000, 0.0018651600000000 ] - [ 0.0000752300000000, 0.0002098400000000, 0.0002032100000000 ] - [ -0.0004724300000000, 0.0000960600000000, 0.0011449800000000 ] - [ 0.0001995400000000, -0.0026845800000000, -0.0038346800000000 ] - [ -0.0012693700000000, 0.0005193200000000, 0.0017644900000000 ] - [ -0.0031716300000000, 0.0014090200000000, -0.0002458200000000 ] - [ 0.0016505600000000, -0.0055349800000000, -0.0030149800000000 ] - [ -0.0080991300000000, -0.0002678200000000, 0.0047526500000000 ] - [ 0.0275988900000000, 0.0031723900000000, 0.0093696100000000 ] - [ -0.0027174200000000, -0.0016462400000000, 0.0016737000000000 ] - [ 0.0039351200000000, 0.0046520700000000, -0.0033571100000000 ] - [ -0.0019745300000000, 0.0003946000000000, 0.0005614700000000 ] - [ 0.0014704900000000, 0.0001831000000000, -0.0003644800000000 ] - [ -0.0086685000000000, -0.0035446300000000, -0.0001004500000000 ] - [ 0.0172345300000000, 0.0005625200000000, 0.0015804700000000 ] - [ -0.0030181500000000, -0.0000979700000000, 0.0001414400000000 ] - [ 0.0042075800000000, -0.0039991700000000, -0.0027186700000000 ]- atom: 3 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0144955900000000, 0.0043908000000000, -0.0000440800000000 ] - [ -0.0047098600000000, -0.0019424500000000, -0.0005385000000000 ] - [ 0.1983656300000000, 0.0343571600000000, -0.0186255700000000 ] - [ -0.0129759500000000, 0.0005806400000000, -0.0003289500000000 ] - [ 0.0046223200000000, 0.0004540600000000, 0.0013785700000000 ] - [ -0.0027828900000000, 0.0002382200000000, -0.0006762000000000 ] - [ 0.0066552100000000, 0.0003803000000000, 0.0092151900000000 ] - [ -0.0057307900000000, -0.0015455900000000, -0.0015024700000000 ] - [ -0.0012632500000000, -0.0001849600000000, -0.0010532300000000 ] - [ -0.0008140400000000, 0.0005712700000000, 0.0010543300000000 ] - [ -0.0260373700000000, 0.0230367300000000, 0.0026794500000000 ] - [ -0.0263131900000000, -0.0254766300000000, 0.0050653000000000 ] - [ -0.0020701800000000, -0.0010016200000000, -0.0007295900000000 ] - [ 0.0003578700000000, 0.0006525000000000, 0.0004851300000000 ] - [ -0.0045983600000000, -0.0001807100000000, 0.0047961400000000 ] - [ -0.0001541700000000, 0.0011403800000000, -0.0204796400000000 ] - [ 0.0162380800000000, -0.0008331700000000, -0.0087381000000000 ] - [ -0.0048037600000000, -0.0003836700000000, 0.0010003700000000 ] - [ 0.0126188900000000, -0.0034932900000000, 0.0049559600000000 ] - [ -0.0049319000000000, 0.0013524900000000, -0.0009079700000000 ] - [ 0.0185600600000000, 0.0079443000000000, -0.0047367500000000 ] - [ -0.0065072100000000, -0.0013758400000000, 0.0009621800000000 ] - [ 0.0058504100000000, -0.0012012500000000, 0.0015127500000000 ] - [ -0.0051874700000000, 0.0005170900000000, -0.0011669400000000 ] - [ -0.0218027100000000, -0.0230157700000000, 0.0040536600000000 ] - [ -0.0228523400000000, 0.0233649000000000, 0.0022825000000000 ] - [ -0.0015329700000000, 0.0003197800000000, 0.0013886300000000 ] - [ -0.0017850700000000, -0.0003387700000000, -0.0021951600000000 ] - [ -0.0143899200000000, -0.0014919500000000, -0.0129480300000000 ] - [ -0.0058488000000000, -0.0021260400000000, 0.0170849200000000 ] - [ -0.0034871000000000, 0.0021215300000000, -0.0010101000000000 ] - [ -0.0003097400000000, -0.0009270300000000, 0.0001763200000000 ] - [ -0.0023848200000000, -0.0001769300000000, 0.0000938000000000 ] - [ 0.0025845600000000, 0.0007232500000000, -0.0000318100000000 ] - [ -0.0049717900000000, -0.0026059500000000, 0.0014828800000000 ] - [ 0.0026297600000000, 0.0003457800000000, -0.0003542600000000 ] - [ -0.0313841600000000, -0.0077830200000000, 0.0043081700000000 ] - [ 0.0093491900000000, -0.0032135300000000, 0.0005639300000000 ] - [ -0.0072601400000000, 0.0001114600000000, -0.0024686600000000 ] - [ 0.0032060800000000, 0.0001442800000000, 0.0009431500000000 ] - [ -0.0031272900000000, -0.0014309600000000, -0.0016611800000000 ] - [ 0.0020682800000000, 0.0001921900000000, 0.0008585700000000 ] - [ -0.0026721600000000, 0.0014996000000000, -0.0017186600000000 ] - [ 0.0025212800000000, -0.0000459100000000, -0.0005810100000000 ] - [ -0.0342465400000000, -0.0244117300000000, 0.0154391100000000 ] - [ 0.0074949300000000, -0.0015567400000000, 0.0005602500000000 ] - [ -0.0211293400000000, -0.0014857100000000, 0.0011353900000000 ] - [ 0.0067470600000000, 0.0023981100000000, 0.0006087700000000 ] - [ -0.0019959100000000, 0.0005243900000000, -0.0000569200000000 ] - [ 0.0028573600000000, 0.0003628900000000, 0.0000505300000000 ] - [ -0.0013038200000000, 0.0006788900000000, -0.0020303200000000 ] - [ 0.0012917500000000, -0.0007299700000000, 0.0002683500000000 ] - [ -0.0047093600000000, -0.0041250400000000, 0.0029618000000000 ] - [ 0.0032472600000000, 0.0009368500000000, -0.0003693600000000 ] - [ -0.0018323900000000, 0.0011924200000000, -0.0039503900000000 ] - [ 0.0043237700000000, 0.0006142700000000, 0.0040394400000000 ] - [ -0.0023109800000000, 0.0034105800000000, 0.0030703200000000 ] - [ 0.0039007200000000, -0.0020451000000000, -0.0011405600000000 ] - [ -0.0004959900000000, -0.0014395700000000, -0.0017664900000000 ] - [ 0.0012002500000000, 0.0006700000000000, 0.0004911700000000 ] - [ -0.0115671600000000, 0.0004674500000000, 0.0030453900000000 ] - [ 0.0100549900000000, 0.0023358400000000, -0.0040234500000000 ] - [ 0.0007876200000000, -0.0049533500000000, 0.0060481300000000 ] - [ 0.0006337600000000, 0.0009549000000000, -0.0015611900000000 ] - [ -0.0000263900000000, -0.0002098700000000, 0.0009462500000000 ] - [ 0.0005133700000000, -0.0000930300000000, 0.0000140400000000 ] - [ 0.0001778200000000, 0.0021334500000000, 0.0029110200000000 ] - [ 0.0016227100000000, -0.0010704100000000, -0.0026691800000000 ] - [ 0.0028160900000000, -0.0019569100000000, -0.0006636000000000 ] - [ -0.0020456000000000, 0.0050070200000000, 0.0020858500000000 ] - [ 0.0080214600000000, 0.0002605900000000, -0.0035688400000000 ] - [ -0.0301176000000000, -0.0032403400000000, -0.0098868900000000 ] - [ 0.0034437900000000, 0.0012159900000000, -0.0013645600000000 ] - [ -0.0032300400000000, -0.0051021900000000, 0.0036658400000000 ] - [ 0.0014266500000000, 0.0001163400000000, -0.0003341100000000 ] - [ -0.0020285400000000, 0.0003319800000000, 0.0005920000000000 ] - [ 0.0087671200000000, 0.0035991000000000, 0.0002225800000000 ] - [ -0.0174649900000000, -0.0001319100000000, -0.0010880200000000 ] - [ 0.0024909200000000, -0.0011131000000000, -0.0001956600000000 ] - [ -0.0047485800000000, 0.0027902800000000, 0.0026682400000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025402900000000, 0.0186704800000000, 0.0123348500000000 ] - [ -0.0007578800000000, 0.0000358600000000, 0.0002474000000000 ] - [ -0.0347865500000000, -0.2050561600000000, 0.0472897300000000 ] - [ -0.0004533600000000, -0.0008608900000000, -0.0000051900000000 ] - [ 0.0003288900000000, 0.0049200900000000, -0.0001125700000000 ] - [ 0.0001072000000000, 0.0017210300000000, -0.0002236000000000 ] - [ -0.0008930000000000, -0.0011883600000000, 0.0182237900000000 ] - [ -0.0006756600000000, -0.0008470900000000, -0.0001182400000000 ] - [ 0.0004430600000000, 0.0076433700000000, -0.0003720800000000 ] - [ 0.0015885600000000, 0.0056138900000000, -0.0002383400000000 ] - [ -0.0251181400000000, -0.0007626900000000, -0.0070445300000000 ] - [ 0.0232731600000000, -0.0007571400000000, 0.0054491900000000 ] - [ 0.0008751600000000, 0.0001767100000000, -0.0009627200000000 ] - [ -0.0007841000000000, 0.0021711000000000, 0.0002574600000000 ] - [ -0.0004174500000000, -0.0039138100000000, -0.0011095400000000 ] - [ -0.0010866500000000, -0.0048636500000000, -0.0009508600000000 ] - [ 0.0027942900000000, 0.0335571200000000, -0.0008508900000000 ] - [ 0.0000163500000000, 0.0007962800000000, -0.0002286300000000 ] - [ -0.0035523900000000, 0.0178929100000000, -0.0141203800000000 ] - [ 0.0011065900000000, 0.0005104600000000, -0.0007568000000000 ] - [ -0.0100411700000000, 0.0002814900000000, -0.0181357600000000 ] - [ 0.0010597000000000, -0.0008848100000000, 0.0001119600000000 ] - [ 0.0008084600000000, -0.0037021700000000, -0.0009183500000000 ] - [ -0.0019139000000000, -0.0017488700000000, 0.0003157000000000 ] - [ 0.0266168500000000, 0.0028037800000000, 0.0068195500000000 ] - [ -0.0202304600000000, 0.0023237800000000, -0.0075131200000000 ] - [ -0.0008389400000000, 0.0063818300000000, 0.0000118300000000 ] - [ 0.0005824500000000, 0.0068688500000000, 0.0009181900000000 ] - [ -0.0013142700000000, -0.0013343700000000, -0.0006927300000000 ] - [ -0.0009785500000000, -0.0203406500000000, 0.0031117500000000 ] - [ -0.0020054300000000, 0.0013163700000000, 0.0003450400000000 ] - [ 0.0006965500000000, 0.0029078800000000, -0.0005841200000000 ] - [ 0.0003379500000000, -0.0078445400000000, 0.0013560300000000 ] - [ 0.0003856700000000, -0.0017103800000000, 0.0005018600000000 ] - [ 0.0015949500000000, 0.0012644500000000, 0.0033678100000000 ] - [ -0.0002618200000000, 0.0005919600000000, 0.0005956000000000 ] - [ 0.0108378500000000, 0.0348889400000000, -0.0099112500000000 ] - [ 0.0006810300000000, 0.0010890700000000, 0.0003215700000000 ] - [ -0.0011973600000000, 0.0073980700000000, 0.0016870400000000 ] - [ -0.0001227500000000, 0.0012092800000000, 0.0003508500000000 ] - [ -0.0006470200000000, -0.0021655400000000, -0.0022539700000000 ] - [ 0.0005840400000000, -0.0003888800000000, 0.0004673000000000 ] - [ 0.0000302900000000, -0.0023711100000000, 0.0023497500000000 ] - [ -0.0001114100000000, -0.0002872600000000, -0.0001919400000000 ] - [ 0.0229388300000000, 0.0584961700000000, -0.0361358100000000 ] - [ -0.0002328800000000, 0.0013825900000000, -0.0004790400000000 ] - [ -0.0001577200000000, 0.0147669100000000, 0.0017759700000000 ] - [ -0.0000830900000000, 0.0015349500000000, 0.0004789200000000 ] - [ 0.0002461700000000, -0.0100122400000000, -0.0015152000000000 ] - [ 0.0003086500000000, -0.0021971700000000, -0.0004796200000000 ] - [ -0.0017619800000000, -0.0027037700000000, 0.0026670100000000 ] - [ 0.0004571500000000, -0.0011321600000000, 0.0000748000000000 ] - [ 0.0058281800000000, -0.0057796300000000, 0.0044350900000000 ] - [ -0.0031029200000000, -0.0014772700000000, 0.0003858900000000 ] - [ 0.0001440600000000, 0.0065173400000000, -0.0014253300000000 ] - [ -0.0003260900000000, 0.0018182800000000, -0.0003312800000000 ] - [ -0.0039916700000000, -0.0077042600000000, -0.0042924900000000 ] - [ 0.0036925800000000, -0.0034355500000000, -0.0011788300000000 ] - [ 0.0015939600000000, -0.0033159000000000, -0.0032022200000000 ] - [ -0.0006867100000000, -0.0007718400000000, -0.0003928300000000 ] - [ 0.0015385000000000, 0.0210360000000000, 0.0012855900000000 ] - [ 0.0004224900000000, 0.0065444800000000, 0.0001520900000000 ] - [ 0.0002573500000000, 0.0007874400000000, 0.0004811900000000 ] - [ -0.0030153500000000, 0.0000687700000000, 0.0021089400000000 ] - [ 0.0000015700000000, -0.0024575700000000, 0.0004713500000000 ] - [ -0.0000700700000000, -0.0015391700000000, 0.0004357100000000 ] - [ 0.0001095800000000, 0.0011912600000000, -0.0002258900000000 ] - [ 0.0028489700000000, 0.0001458900000000, -0.0031914900000000 ] - [ 0.0046010300000000, -0.0034131500000000, -0.0005290900000000 ] - [ -0.0058799900000000, -0.0064864000000000, -0.0052338800000000 ] - [ -0.0004479500000000, 0.0054890200000000, 0.0004716100000000 ] - [ 0.0006690000000000, 0.0207377400000000, -0.0000274500000000 ] - [ -0.0039920600000000, -0.0037648600000000, 0.0021313400000000 ] - [ 0.0044257000000000, -0.0059872400000000, 0.0037778500000000 ] - [ -0.0001454700000000, -0.0011164300000000, 0.0005199600000000 ] - [ -0.0003812600000000, -0.0025245600000000, 0.0006735300000000 ] - [ 0.0010806500000000, 0.0019375300000000, -0.0003295800000000 ] - [ 0.0067919500000000, 0.0207039700000000, 0.0002442000000000 ] - [ 0.0003139900000000, -0.0000412700000000, -0.0000248500000000 ] - [ -0.0030962700000000, 0.0006954200000000, -0.0027148000000000 ]- atom: 3 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013362700000000, -0.0188002500000000, -0.0124271700000000 ] - [ 0.0020244400000000, -0.0002774600000000, -0.0004937700000000 ] - [ 0.0334979600000000, 0.2051408700000000, -0.0468204500000000 ] - [ 0.0001992300000000, 0.0013742100000000, -0.0004389800000000 ] - [ -0.0000676900000000, -0.0044106200000000, -0.0003285800000000 ] - [ 0.0001434900000000, -0.0012106000000000, -0.0002230500000000 ] - [ -0.0003592400000000, 0.0009647700000000, -0.0184965600000000 ] - [ -0.0005862500000000, 0.0006322800000000, -0.0001295400000000 ] - [ 0.0008499400000000, -0.0074024700000000, 0.0001450600000000 ] - [ -0.0003298900000000, -0.0053773700000000, 0.0000011700000000 ] - [ 0.0249998300000000, 0.0003242300000000, 0.0066089900000000 ] - [ -0.0236396700000000, 0.0003283200000000, -0.0058925300000000 ] - [ -0.0006211700000000, -0.0006959800000000, 0.0005227400000000 ] - [ 0.0010332000000000, -0.0026913800000000, -0.0007075600000000 ] - [ -0.0008445800000000, 0.0041504000000000, 0.0008642900000000 ] - [ -0.0001664500000000, 0.0050918000000000, 0.0007677600000000 ] - [ -0.0014584100000000, -0.0348997400000000, 0.0007485600000000 ] - [ 0.0013321200000000, -0.0017979500000000, 0.0001322800000000 ] - [ 0.0038780400000000, -0.0175076800000000, 0.0139297200000000 ] - [ -0.0008355300000000, -0.0002021800000000, 0.0006958500000000 ] - [ 0.0097939200000000, 0.0000988700000000, 0.0181493500000000 ] - [ -0.0013350300000000, 0.0012162900000000, -0.0001752000000000 ] - [ -0.0021500600000000, 0.0026786300000000, 0.0008160300000000 ] - [ 0.0005654700000000, 0.0007208000000000, -0.0004115400000000 ] - [ -0.0251162900000000, -0.0018325400000000, -0.0069324200000000 ] - [ 0.0214598600000000, -0.0013663400000000, 0.0073968000000000 ] - [ 0.0011120700000000, -0.0067049500000000, -0.0000922200000000 ] - [ -0.0003368300000000, -0.0071921800000000, -0.0010169700000000 ] - [ 0.0010141200000000, 0.0009988900000000, 0.0005867800000000 ] - [ 0.0007170900000000, 0.0200004800000000, -0.0031862800000000 ] - [ 0.0006617900000000, -0.0002876200000000, -0.0004493900000000 ] - [ -0.0020439300000000, -0.0018818700000000, 0.0004772900000000 ] - [ 0.0002084300000000, 0.0090500400000000, -0.0014262600000000 ] - [ 0.0001302900000000, 0.0029238700000000, -0.0005593600000000 ] - [ -0.0016946900000000, -0.0013057000000000, -0.0032239400000000 ] - [ 0.0001612600000000, -0.0006397900000000, -0.0004461700000000 ] - [ -0.0113807500000000, -0.0370511500000000, 0.0114923900000000 ] - [ -0.0001137000000000, -0.0016218600000000, -0.0001109000000000 ] - [ 0.0004577600000000, -0.0069612200000000, -0.0013850300000000 ] - [ -0.0005926800000000, -0.0007807900000000, -0.0000477100000000 ] - [ 0.0006942700000000, 0.0021785000000000, 0.0034072900000000 ] - [ -0.0005418600000000, 0.0003990600000000, 0.0006900900000000 ] - [ 0.0003492000000000, 0.0028955300000000, -0.0032554600000000 ] - [ 0.0004921500000000, 0.0008224000000000, -0.0007184000000000 ] - [ -0.0215959200000000, -0.0554684100000000, 0.0330005600000000 ] - [ -0.0001578000000000, -0.0008311600000000, -0.0004350500000000 ] - [ 0.0008492100000000, -0.0160309700000000, -0.0015262500000000 ] - [ 0.0000328000000000, -0.0015480400000000, 0.0006828200000000 ] - [ 0.0004492700000000, 0.0104536200000000, 0.0018441600000000 ] - [ 0.0004165100000000, 0.0026344200000000, 0.0007882700000000 ] - [ 0.0012189200000000, 0.0022062400000000, -0.0024638900000000 ] - [ -0.0010022000000000, 0.0006249400000000, 0.0001476400000000 ] - [ -0.0057423800000000, 0.0057253600000000, -0.0043169200000000 ] - [ 0.0031979500000000, 0.0014166300000000, -0.0002471900000000 ] - [ -0.0006719600000000, -0.0053149400000000, 0.0013875200000000 ] - [ -0.0002123700000000, -0.0006089900000000, 0.0002620100000000 ] - [ 0.0044822700000000, 0.0064737500000000, 0.0042188800000000 ] - [ -0.0031666700000000, 0.0022335400000000, 0.0011194300000000 ] - [ -0.0016944600000000, 0.0033635300000000, 0.0033378700000000 ] - [ 0.0005919800000000, 0.0008221300000000, 0.0005397700000000 ] - [ -0.0011404800000000, -0.0205080500000000, -0.0011541300000000 ] - [ 0.0001300300000000, -0.0060387800000000, 0.0000872600000000 ] - [ -0.0009726200000000, -0.0012507100000000, -0.0001536400000000 ] - [ 0.0022907000000000, -0.0005055000000000, -0.0018008200000000 ] - [ 0.0000392000000000, 0.0024516400000000, 0.0006715300000000 ] - [ 0.0001165200000000, 0.0015341300000000, 0.0007218600000000 ] - [ 0.0002705300000000, -0.0017126300000000, -0.0006762800000000 ] - [ -0.0024631600000000, -0.0006778800000000, 0.0022790000000000 ] - [ -0.0049783200000000, 0.0028750600000000, -0.0003699100000000 ] - [ 0.0055295100000000, 0.0059781200000000, 0.0043395100000000 ] - [ 0.0003987500000000, -0.0054940200000000, 0.0006715400000000 ] - [ -0.0004785900000000, -0.0207388200000000, 0.0013471300000000 ] - [ 0.0047175300000000, 0.0033346000000000, -0.0018174800000000 ] - [ -0.0036778400000000, 0.0055467000000000, -0.0034551200000000 ] - [ -0.0003969500000000, 0.0016250600000000, -0.0003040800000000 ] - [ -0.0001656900000000, 0.0030353500000000, -0.0004481700000000 ] - [ -0.0009671200000000, -0.0018607400000000, 0.0004649100000000 ] - [ -0.0072060100000000, -0.0197347700000000, 0.0005971100000000 ] - [ -0.0008437900000000, -0.0011749500000000, -0.0000331800000000 ] - [ 0.0025777000000000, -0.0019260000000000, 0.0026563500000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0061150100000000, 0.0137388800000000, 0.0037187100000000 ] - [ -0.0003658700000000, 0.0007010300000000, 0.0003393000000000 ] - [ 0.0186537700000000, 0.0470980000000000, -0.1623702300000000 ] - [ -0.0000190400000000, 0.0004735600000000, -0.0059509300000000 ] - [ 0.0017339400000000, 0.0003618900000000, 0.0038488800000000 ] - [ -0.0003280600000000, 0.0002525000000000, 0.0019157800000000 ] - [ -0.0041001000000000, 0.0082072800000000, 0.0187489500000000 ] - [ 0.0002556600000000, 0.0009308300000000, 0.0010437900000000 ] - [ 0.0015152400000000, -0.0004661700000000, 0.0005394900000000 ] - [ -0.0012627000000000, 0.0003573700000000, 0.0005552500000000 ] - [ -0.0054480000000000, -0.0058985500000000, -0.0201518700000000 ] - [ -0.0029924500000000, 0.0065962200000000, -0.0201532000000000 ] - [ -0.0003787900000000, 0.0004912800000000, 0.0027672400000000 ] - [ 0.0008285500000000, -0.0007292500000000, 0.0044180700000000 ] - [ -0.0055861100000000, 0.0001935100000000, 0.0023425400000000 ] - [ 0.0083661700000000, -0.0006930500000000, 0.0177151900000000 ] - [ 0.0091086600000000, 0.0004751400000000, -0.0189873800000000 ] - [ -0.0004365400000000, -0.0008064000000000, -0.0045226400000000 ] - [ 0.0037970300000000, -0.0116643500000000, 0.0092103200000000 ] - [ -0.0009016600000000, -0.0002087600000000, 0.0011597800000000 ] - [ 0.0070405800000000, -0.0161677100000000, 0.0188804900000000 ] - [ -0.0010508800000000, -0.0001664000000000, 0.0010488200000000 ] - [ 0.0011872700000000, 0.0012415500000000, 0.0109178600000000 ] - [ -0.0013242700000000, -0.0010761700000000, 0.0035794800000000 ] - [ -0.0056472600000000, 0.0060340700000000, -0.0192041500000000 ] - [ -0.0019460900000000, -0.0064631000000000, -0.0207178000000000 ] - [ -0.0022826800000000, 0.0001091500000000, 0.0016213200000000 ] - [ 0.0012466800000000, -0.0007261500000000, 0.0013373800000000 ] - [ 0.0071583900000000, 0.0009919500000000, 0.0076304100000000 ] - [ -0.0169020000000000, -0.0015033400000000, 0.0164550200000000 ] - [ -0.0009497800000000, -0.0006139900000000, 0.0039517900000000 ] - [ 0.0002030200000000, 0.0014634000000000, 0.0058265600000000 ] - [ -0.0002197800000000, -0.0004634400000000, 0.0012769600000000 ] - [ 0.0004977900000000, 0.0002453700000000, 0.0007712400000000 ] - [ -0.0006489900000000, 0.0021625800000000, -0.0063491500000000 ] - [ 0.0003590700000000, 0.0001649000000000, -0.0013701000000000 ] - [ -0.0077973100000000, -0.0122122100000000, 0.0318239900000000 ] - [ -0.0028449800000000, 0.0021023800000000, 0.0021415500000000 ] - [ -0.0013241200000000, -0.0011263800000000, -0.0094638300000000 ] - [ -0.0007050900000000, -0.0000716800000000, -0.0009285200000000 ] - [ -0.0006698400000000, -0.0015998200000000, -0.0039065300000000 ] - [ 0.0002977600000000, -0.0003880900000000, -0.0007279000000000 ] - [ 0.0005235800000000, 0.0020604200000000, -0.0042448100000000 ] - [ 0.0003817700000000, 0.0009137300000000, -0.0016320200000000 ] - [ -0.0133873900000000, -0.0325965100000000, 0.0416391800000000 ] - [ -0.0028440600000000, 0.0011604700000000, 0.0012168900000000 ] - [ 0.0007508000000000, -0.0029644400000000, 0.0234827900000000 ] - [ -0.0023433800000000, -0.0013835200000000, 0.0028473600000000 ] - [ 0.0003615400000000, 0.0007785500000000, 0.0004621200000000 ] - [ 0.0005711600000000, 0.0005469200000000, 0.0006837000000000 ] - [ 0.0006781300000000, 0.0003316800000000, -0.0036540700000000 ] - [ -0.0002980000000000, -0.0003988400000000, -0.0014969800000000 ] - [ -0.0021361500000000, 0.0029710700000000, 0.0050351700000000 ] - [ 0.0020208400000000, 0.0009206600000000, 0.0014499000000000 ] - [ 0.0014079500000000, 0.0020602900000000, -0.0064927100000000 ] - [ -0.0026738100000000, 0.0010679800000000, -0.0032093600000000 ] - [ -0.0019305900000000, -0.0013142400000000, 0.0043043900000000 ] - [ 0.0033892300000000, -0.0024477100000000, 0.0001695400000000 ] - [ 0.0011877500000000, -0.0013949900000000, -0.0036532400000000 ] - [ -0.0003747400000000, -0.0005117500000000, -0.0008868000000000 ] - [ -0.0009399000000000, -0.0001618900000000, 0.0199034000000000 ] - [ 0.0039867100000000, 0.0003584400000000, 0.0063577300000000 ] - [ -0.0021961200000000, 0.0024016700000000, -0.0037530100000000 ] - [ 0.0011981100000000, 0.0010289000000000, -0.0023916500000000 ] - [ 0.0000303600000000, 0.0002887000000000, -0.0010955600000000 ] - [ 0.0003350100000000, -0.0000264400000000, -0.0010961900000000 ] - [ -0.0005416000000000, -0.0019902800000000, -0.0040229600000000 ] - [ 0.0022155900000000, -0.0013125100000000, -0.0043492500000000 ] - [ 0.0033174100000000, -0.0013541700000000, 0.0018049200000000 ] - [ -0.0007134400000000, -0.0010093700000000, 0.0051443200000000 ] - [ 0.0024412700000000, -0.0006914600000000, 0.0059926700000000 ] - [ 0.0039471400000000, 0.0010824400000000, 0.0289847100000000 ] - [ 0.0038375700000000, 0.0014828300000000, -0.0004385000000000 ] - [ -0.0024835000000000, 0.0024427100000000, 0.0022404300000000 ] - [ 0.0004796400000000, 0.0004057300000000, -0.0013502600000000 ] - [ -0.0005602300000000, 0.0007041900000000, -0.0020613500000000 ] - [ -0.0035926300000000, -0.0023635100000000, 0.0014760700000000 ] - [ 0.0041451800000000, 0.0024590200000000, 0.0199390200000000 ] - [ 0.0001776600000000, -0.0011360900000000, -0.0011405800000000 ] - [ -0.0026010200000000, -0.0037564900000000, -0.0069469700000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0048946400000000, -0.0139144000000000, -0.0039808800000000 ] - [ 0.0016239200000000, -0.0009447200000000, -0.0005878500000000 ] - [ -0.0186918000000000, -0.0469976600000000, 0.1619378600000000 ] - [ -0.0002418100000000, 0.0000322000000000, 0.0055130000000000 ] - [ -0.0014638500000000, 0.0001415400000000, -0.0042817400000000 ] - [ 0.0005837000000000, 0.0002486000000000, -0.0023548500000000 ] - [ 0.0029204100000000, -0.0086114900000000, -0.0190619500000000 ] - [ -0.0015120400000000, -0.0011645400000000, -0.0012723000000000 ] - [ -0.0002501000000000, 0.0007075500000000, -0.0007825000000000 ] - [ 0.0025304100000000, -0.0001153500000000, -0.0008030900000000 ] - [ 0.0051071000000000, 0.0054495800000000, 0.0197175500000000 ] - [ 0.0028275600000000, -0.0070506200000000, 0.0197160300000000 ] - [ 0.0006407900000000, -0.0009876700000000, -0.0032027100000000 ] - [ -0.0005883400000000, 0.0002421300000000, -0.0048668900000000 ] - [ 0.0043669600000000, 0.0000504800000000, -0.0025652600000000 ] - [ -0.0097904500000000, 0.0009417400000000, -0.0180088600000000 ] - [ -0.0077604300000000, -0.0014605200000000, 0.0188840800000000 ] - [ 0.0017803800000000, -0.0002110400000000, 0.0044213000000000 ] - [ -0.0034908600000000, 0.0120702100000000, -0.0092443200000000 ] - [ 0.0011672400000000, 0.0005346400000000, -0.0012103200000000 ] - [ -0.0072349500000000, 0.0162782400000000, -0.0188262200000000 ] - [ 0.0007724400000000, 0.0004898700000000, -0.0011213500000000 ] - [ -0.0025018600000000, -0.0022019100000000, -0.0110060400000000 ] - [ -0.0000265100000000, 0.0000507900000000, -0.0036762200000000 ] - [ 0.0069263500000000, -0.0050529900000000, 0.0190989300000000 ] - [ 0.0033429300000000, 0.0074473300000000, 0.0206123400000000 ] - [ 0.0025435700000000, -0.0004333900000000, -0.0016717500000000 ] - [ -0.0009859300000000, 0.0004006600000000, -0.0013887000000000 ] - [ -0.0074216500000000, -0.0013309100000000, -0.0077441900000000 ] - [ 0.0164469500000000, 0.0012017600000000, -0.0164481900000000 ] - [ -0.0003935900000000, 0.0016297900000000, -0.0040512900000000 ] - [ -0.0015709400000000, -0.0004670700000000, -0.0059434500000000 ] - [ 0.0007588900000000, 0.0016802900000000, -0.0013434800000000 ] - [ 0.0000299900000000, 0.0009738000000000, -0.0008318900000000 ] - [ 0.0005636400000000, -0.0022521100000000, 0.0064863400000000 ] - [ -0.0004572500000000, -0.0002193700000000, 0.0015133000000000 ] - [ 0.0078006000000000, 0.0107276700000000, -0.0310232700000000 ] - [ 0.0034062100000000, -0.0026257100000000, -0.0019281400000000 ] - [ 0.0006189200000000, 0.0015630300000000, 0.0097059400000000 ] - [ -0.0000107900000000, 0.0005092000000000, 0.0012430400000000 ] - [ 0.0007199800000000, 0.0015920600000000, 0.0050769900000000 ] - [ -0.0002539300000000, 0.0003863500000000, 0.0018905900000000 ] - [ -0.0001491600000000, -0.0014989500000000, 0.0033317200000000 ] - [ -0.0000134700000000, -0.0003664200000000, 0.0007205400000000 ] - [ 0.0137743700000000, 0.0345195600000000, -0.0431569300000000 ] - [ 0.0024609300000000, -0.0006049800000000, -0.0021418900000000 ] - [ -0.0004783800000000, 0.0024026500000000, -0.0228308800000000 ] - [ 0.0022948900000000, 0.0013857000000000, -0.0016918500000000 ] - [ 0.0003530500000000, -0.0003232900000000, -0.0001524500000000 ] - [ 0.0001533600000000, -0.0001197000000000, -0.0003890900000000 ] - [ -0.0012245100000000, -0.0008529500000000, 0.0038505000000000 ] - [ -0.0002502700000000, -0.0001187700000000, 0.0017182100000000 ] - [ 0.0022299500000000, -0.0030184600000000, -0.0048892100000000 ] - [ -0.0019236400000000, -0.0009755900000000, -0.0012998600000000 ] - [ -0.0019828700000000, -0.0008371900000000, 0.0064372700000000 ] - [ 0.0021354200000000, 0.0001564500000000, 0.0031197900000000 ] - [ 0.0024561100000000, 0.0000841100000000, -0.0043630900000000 ] - [ -0.0028625800000000, 0.0012300700000000, -0.0002355500000000 ] - [ -0.0012815700000000, 0.0014457100000000, 0.0037769500000000 ] - [ 0.0002922000000000, 0.0005646800000000, 0.0010292600000000 ] - [ 0.0022390100000000, 0.0006494100000000, -0.0191514600000000 ] - [ -0.0034276500000000, 0.0001514600000000, -0.0061321200000000 ] - [ 0.0014618000000000, -0.0028448600000000, 0.0040825300000000 ] - [ -0.0018948900000000, -0.0014494800000000, 0.0027110900000000 ] - [ 0.0000113000000000, -0.0002921700000000, 0.0022518600000000 ] - [ -0.0002878900000000, 0.0000264500000000, 0.0022592800000000 ] - [ 0.0008944600000000, 0.0014383700000000, 0.0031172700000000 ] - [ -0.0018327000000000, 0.0007557000000000, 0.0034374100000000 ] - [ -0.0036860100000000, 0.0008024400000000, -0.0027245900000000 ] - [ 0.0003397600000000, 0.0004666600000000, -0.0060708800000000 ] - [ -0.0024949900000000, 0.0006851200000000, -0.0048425800000000 ] - [ -0.0048934100000000, -0.0010643900000000, -0.0284247800000000 ] - [ -0.0031039100000000, -0.0019095700000000, 0.0007354900000000 ] - [ 0.0031909300000000, -0.0028700200000000, -0.0019450100000000 ] - [ -0.0010261700000000, 0.0001086700000000, 0.0015705900000000 ] - [ 0.0000100000000000, -0.0001867900000000, 0.0022762900000000 ] - [ 0.0037020200000000, 0.0024332800000000, -0.0013388700000000 ] - [ -0.0044971600000000, -0.0017597100000000, -0.0191932000000000 ] - [ -0.0007194200000000, -0.0000837700000000, 0.0010670100000000 ] - [ 0.0020938900000000, 0.0025625400000000, 0.0068916500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0137419500000000, 0.0057134800000000, -0.0006447600000000 ] - [ 0.0056605700000000, -0.0006660500000000, -0.0001658800000000 ] - [ -0.0156933200000000, 0.0023466300000000, 0.0082071200000000 ] - [ 0.0053532200000000, -0.0003958300000000, -0.0013355300000000 ] - [ -0.0063978500000000, -0.0012251700000000, -0.0020645200000000 ] - [ 0.0046562300000000, 0.0014924800000000, 0.0004273700000000 ] - [ -0.0087507100000000, 0.0015044000000000, -0.0108440200000000 ] - [ 0.0052770300000000, -0.0020876900000000, 0.0019389200000000 ] - [ 0.0140290700000000, -0.0146123500000000, 0.0118104000000000 ] - [ 0.0156776300000000, 0.0057816800000000, -0.0130099400000000 ] - [ 0.0233959400000000, 0.0207148600000000, -0.0028673900000000 ] - [ 0.0223362200000000, -0.0259851200000000, -0.0065200500000000 ] - [ 0.0029342800000000, -0.0015907600000000, 0.0000584900000000 ] - [ -0.0002301600000000, 0.0011141000000000, -0.0011160600000000 ] - [ 0.0019267100000000, 0.0010589300000000, -0.0012700400000000 ] - [ -0.0020401800000000, -0.0016798600000000, 0.0025015200000000 ] - [ -0.2049283200000000, 0.0190650100000000, -0.0102390100000000 ] - [ 0.0141776200000000, -0.0005283900000000, 0.0003992900000000 ] - [ -0.0131378500000000, -0.0055738700000000, -0.0030506500000000 ] - [ 0.0053775000000000, 0.0013038000000000, 0.0007989900000000 ] - [ -0.0188401600000000, 0.0118737500000000, 0.0091074600000000 ] - [ 0.0057443900000000, -0.0020779500000000, -0.0018948100000000 ] - [ -0.0054351400000000, -0.0003341800000000, -0.0022069100000000 ] - [ 0.0022923700000000, -0.0003885900000000, 0.0005552700000000 ] - [ 0.0037759200000000, -0.0009028600000000, -0.0007615700000000 ] - [ 0.0037828900000000, 0.0028136700000000, -0.0002946600000000 ] - [ 0.0116888100000000, -0.0057721800000000, -0.0104642500000000 ] - [ 0.0131380100000000, 0.0164791600000000, 0.0190326600000000 ] - [ 0.0032447600000000, 0.0018947700000000, 0.0008312200000000 ] - [ 0.0014156500000000, -0.0026583900000000, -0.0040724800000000 ] - [ 0.0039276600000000, 0.0001195400000000, 0.0009851800000000 ] - [ -0.0036145300000000, 0.0002363100000000, 0.0010820000000000 ] - [ 0.0224444000000000, 0.0070372900000000, -0.0109386200000000 ] - [ -0.0062917200000000, 0.0028554700000000, -0.0000710900000000 ] - [ 0.0021527100000000, -0.0001657200000000, -0.0002578900000000 ] - [ -0.0019376400000000, -0.0000401000000000, 0.0004346600000000 ] - [ 0.0158480100000000, 0.0082669600000000, 0.0070129800000000 ] - [ -0.0066704300000000, -0.0014001500000000, -0.0007347900000000 ] - [ 0.0030271700000000, 0.0012341700000000, 0.0027306500000000 ] - [ -0.0026875900000000, 0.0000368000000000, -0.0003089100000000 ] - [ 0.0036878500000000, -0.0018206200000000, 0.0037147600000000 ] - [ -0.0021192300000000, 0.0002313200000000, 0.0004927300000000 ] - [ 0.0056769800000000, 0.0009410400000000, -0.0012065500000000 ] - [ -0.0033246300000000, 0.0003734900000000, -0.0002040200000000 ] - [ 0.0029406300000000, 0.0008164400000000, -0.0007181300000000 ] - [ -0.0029713300000000, 0.0000851300000000, -0.0009218400000000 ] - [ 0.0139884000000000, -0.0042081100000000, 0.0034585000000000 ] - [ -0.0078883000000000, 0.0023168100000000, 0.0005229000000000 ] - [ 0.0332242300000000, -0.0219850600000000, -0.0254371100000000 ] - [ -0.0074277100000000, -0.0024687900000000, -0.0001915200000000 ] - [ -0.0002133200000000, 0.0018532700000000, 0.0042670600000000 ] - [ -0.0019379700000000, -0.0012368300000000, -0.0005102900000000 ] - [ 0.0265403000000000, 0.0000551700000000, 0.0066307900000000 ] - [ -0.0097641900000000, 0.0019235600000000, 0.0044299600000000 ] - [ 0.0004745000000000, -0.0013150300000000, 0.0028189900000000 ] - [ -0.0015999800000000, 0.0013296800000000, -0.0008958600000000 ] - [ 0.0034242300000000, 0.0047157400000000, -0.0023484700000000 ] - [ -0.0041215000000000, -0.0026283800000000, 0.0006582800000000 ] - [ -0.0001091000000000, -0.0002620500000000, 0.0041475200000000 ] - [ -0.0035011300000000, 0.0000144400000000, -0.0041627300000000 ] - [ 0.0011121900000000, -0.0050361500000000, -0.0016302900000000 ] - [ -0.0023785800000000, 0.0013934600000000, 0.0003538300000000 ] - [ -0.0030577800000000, -0.0033260200000000, -0.0042879600000000 ] - [ -0.0007187400000000, 0.0002988300000000, 0.0015060600000000 ] - [ -0.0009907900000000, 0.0022931100000000, -0.0027695300000000 ] - [ -0.0011897100000000, -0.0003202600000000, 0.0030436100000000 ] - [ 0.0001952200000000, -0.0002480100000000, -0.0006261500000000 ] - [ -0.0002918200000000, -0.0004384200000000, 0.0000973900000000 ] - [ -0.0100482300000000, 0.0002660900000000, 0.0017444400000000 ] - [ 0.0677911700000000, -0.0151921400000000, 0.0303678500000000 ] - [ -0.0031022700000000, -0.0011787000000000, 0.0007925600000000 ] - [ 0.0024932700000000, 0.0042173500000000, -0.0007756200000000 ] - [ -0.0035134100000000, 0.0011884200000000, 0.0010518700000000 ] - [ 0.0038707100000000, -0.0061993800000000, -0.0031591100000000 ] - [ -0.0034255600000000, 0.0007573300000000, 0.0005562500000000 ] - [ 0.0049413200000000, -0.0018161600000000, -0.0019314600000000 ] - [ -0.0027148300000000, -0.0000650900000000, -0.0002568400000000 ] - [ 0.0022983600000000, -0.0003244500000000, 0.0003173700000000 ] - [ -0.0030625400000000, -0.0007778300000000, -0.0001943200000000 ] - [ 0.0039260900000000, 0.0009187300000000, -0.0015252900000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0149592600000000, -0.0058798800000000, 0.0003665000000000 ] - [ -0.0043854000000000, 0.0004236900000000, -0.0000748900000000 ] - [ 0.0154374600000000, -0.0019057100000000, -0.0086568400000000 ] - [ -0.0056007400000000, 0.0009145400000000, 0.0008878400000000 ] - [ 0.0066499500000000, 0.0017287900000000, 0.0016272500000000 ] - [ -0.0043891800000000, -0.0009858100000000, -0.0008686900000000 ] - [ 0.0074664300000000, -0.0017517600000000, 0.0106425300000000 ] - [ -0.0065214700000000, 0.0018582700000000, -0.0021920000000000 ] - [ -0.0126928300000000, 0.0148206800000000, -0.0119298300000000 ] - [ -0.0144221000000000, -0.0056564200000000, 0.0129033300000000 ] - [ -0.0234840100000000, -0.0209736500000000, 0.0024253700000000 ] - [ -0.0227932200000000, 0.0257509200000000, 0.0060576100000000 ] - [ -0.0026929200000000, 0.0010766100000000, -0.0004964600000000 ] - [ 0.0004921200000000, -0.0016214000000000, 0.0006648000000000 ] - [ -0.0032047300000000, -0.0008204100000000, 0.0010209100000000 ] - [ 0.0007831500000000, 0.0019075800000000, -0.0027551500000000 ] - [ 0.2087163600000000, -0.0209375300000000, 0.0117829900000000 ] - [ -0.0128133800000000, -0.0004940600000000, -0.0004988600000000 ] - [ 0.0134465200000000, 0.0059450400000000, 0.0030138800000000 ] - [ -0.0051091000000000, -0.0009906600000000, -0.0008703100000000 ] - [ 0.0184996800000000, -0.0115504600000000, -0.0091796900000000 ] - [ -0.0060149800000000, 0.0024274800000000, 0.0018598300000000 ] - [ 0.0040919700000000, -0.0006809700000000, 0.0021090100000000 ] - [ -0.0036304700000000, -0.0006354100000000, -0.0006575200000000 ] - [ -0.0024396200000000, 0.0019136000000000, 0.0006405000000000 ] - [ -0.0024323700000000, -0.0018037100000000, 0.0002087300000000 ] - [ -0.0114211600000000, 0.0053608200000000, 0.0102833600000000 ] - [ -0.0129524700000000, -0.0168261900000000, -0.0192304000000000 ] - [ -0.0035188900000000, -0.0022143600000000, -0.0008766200000000 ] - [ -0.0016631300000000, 0.0023216800000000, 0.0039903600000000 ] - [ -0.0052802600000000, 0.0009042000000000, -0.0010880700000000 ] - [ 0.0022815700000000, 0.0007854000000000, -0.0011844200000000 ] - [ -0.0220244400000000, -0.0061808400000000, 0.0113051200000000 ] - [ 0.0068205000000000, -0.0016303100000000, -0.0000031200000000 ] - [ -0.0022654000000000, 0.0001123700000000, 0.0004156100000000 ] - [ 0.0018446400000000, -0.0000153000000000, -0.0002914500000000 ] - [ -0.0154143300000000, -0.0087065700000000, -0.0067504300000000 ] - [ 0.0072258500000000, 0.0008700800000000, 0.0009388400000000 ] - [ -0.0037415800000000, -0.0007988000000000, -0.0024226300000000 ] - [ 0.0019795700000000, 0.0004005500000000, 0.0006196700000000 ] - [ -0.0036381900000000, 0.0018270300000000, -0.0025470300000000 ] - [ 0.0021659000000000, -0.0002261700000000, 0.0006667100000000 ] - [ -0.0052872600000000, -0.0004078800000000, 0.0003029300000000 ] - [ 0.0037032600000000, 0.0001650700000000, -0.0007136500000000 ] - [ -0.0033159200000000, -0.0002841700000000, -0.0001844000000000 ] - [ 0.0025982200000000, 0.0004526300000000, 0.0000123000000000 ] - [ -0.0138677400000000, 0.0044337900000000, -0.0024024900000000 ] - [ 0.0078200200000000, -0.0023099900000000, 0.0006534200000000 ] - [ -0.0324458100000000, 0.0217137900000000, 0.0250239800000000 ] - [ 0.0081360500000000, 0.0029140300000000, 0.0005163100000000 ] - [ -0.0003173200000000, -0.0023750600000000, -0.0040792400000000 ] - [ 0.0013873700000000, 0.0007202000000000, 0.0007307100000000 ] - [ -0.0248824800000000, 0.0002287200000000, -0.0052211900000000 ] - [ 0.0099209500000000, -0.0019963900000000, -0.0043245600000000 ] - [ -0.0009938000000000, 0.0025303500000000, -0.0028828900000000 ] - [ 0.0010671000000000, -0.0001139400000000, 0.0008357900000000 ] - [ -0.0028627700000000, -0.0058953000000000, 0.0022794300000000 ] - [ 0.0046320600000000, 0.0014204100000000, -0.0007243100000000 ] - [ 0.0000254500000000, 0.0003237800000000, -0.0040107300000000 ] - [ 0.0033868800000000, 0.0000373300000000, 0.0042951100000000 ] - [ -0.0005571200000000, 0.0055307300000000, 0.0018469000000000 ] - [ 0.0029060600000000, -0.0008873900000000, -0.0001514900000000 ] - [ 0.0023460000000000, 0.0028886800000000, 0.0045953000000000 ] - [ -0.0000088000000000, -0.0007349700000000, -0.0012039600000000 ] - [ 0.0010390100000000, -0.0023012100000000, 0.0039168200000000 ] - [ 0.0012164100000000, 0.0003148900000000, -0.0018778900000000 ] - [ 0.0001982400000000, -0.0002863100000000, -0.0002931000000000 ] - [ 0.0006586400000000, -0.0001057900000000, -0.0010037000000000 ] - [ 0.0096098500000000, -0.0008066300000000, -0.0026263900000000 ] - [ -0.0721167800000000, 0.0156368100000000, -0.0338552300000000 ] - [ 0.0030745000000000, 0.0011666300000000, 0.0003744500000000 ] - [ -0.0025456800000000, -0.0042346100000000, 0.0019339000000000 ] - [ 0.0042449600000000, -0.0016225500000000, -0.0007347600000000 ] - [ -0.0031710000000000, 0.0058044300000000, 0.0034756500000000 ] - [ 0.0028881200000000, -0.0002460600000000, -0.0003323500000000 ] - [ -0.0054982600000000, 0.0023308800000000, 0.0021516500000000 ] - [ 0.0028186900000000, 0.0001233500000000, 0.0003947000000000 ] - [ -0.0021989400000000, 0.0003792900000000, -0.0001848900000000 ] - [ 0.0025385400000000, -0.0004413100000000, 0.0001405200000000 ] - [ -0.0044612700000000, -0.0021291900000000, 0.0014710000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0033570100000000, 0.0223227400000000, -0.0123560100000000 ] - [ 0.0019715800000000, 0.0006888500000000, -0.0005839700000000 ] - [ 0.0002410500000000, 0.0346650700000000, 0.0007496800000000 ] - [ -0.0002567200000000, 0.0015418900000000, -0.0005252100000000 ] - [ -0.0005613700000000, -0.0029383000000000, 0.0014994400000000 ] - [ 0.0011560200000000, -0.0009734900000000, -0.0007890800000000 ] - [ 0.0006633700000000, -0.0042530400000000, -0.0208870900000000 ] - [ -0.0009341400000000, -0.0005889000000000, -0.0004530800000000 ] - [ -0.0057623700000000, -0.0076545200000000, -0.0046495600000000 ] - [ 0.0175929700000000, -0.0061128500000000, -0.0050334800000000 ] - [ 0.0226731000000000, 0.0015523200000000, 0.0067543300000000 ] - [ -0.0239005900000000, 0.0020193400000000, -0.0057941100000000 ] - [ -0.0014930500000000, 0.0005519400000000, 0.0008988200000000 ] - [ 0.0015635400000000, 0.0021455900000000, -0.0011938100000000 ] - [ 0.0022505800000000, 0.0027421600000000, -0.0019539900000000 ] - [ -0.0022930800000000, 0.0040457900000000, -0.0026793200000000 ] - [ 0.0201493800000000, -0.1413896400000000, -0.0100281300000000 ] - [ 0.0006612400000000, -0.0024209900000000, 0.0000922600000000 ] - [ 0.0026369300000000, 0.0187141400000000, 0.0115756100000000 ] - [ -0.0008989100000000, 0.0007411100000000, 0.0005469300000000 ] - [ 0.0095790900000000, -0.0010870500000000, 0.0181740700000000 ] - [ -0.0014626700000000, -0.0011461500000000, 0.0002597000000000 ] - [ -0.0008400400000000, 0.0065584700000000, 0.0003163400000000 ] - [ -0.0007979000000000, 0.0013108400000000, 0.0000573600000000 ] - [ -0.0016158900000000, 0.0104924400000000, 0.0003185200000000 ] - [ 0.0020629200000000, 0.0104951100000000, -0.0005234100000000 ] - [ -0.0144918100000000, -0.0064176200000000, 0.0066752700000000 ] - [ 0.0068074600000000, -0.0077704400000000, 0.0026787700000000 ] - [ 0.0020291700000000, 0.0017378200000000, 0.0018286500000000 ] - [ -0.0058049600000000, 0.0100997200000000, 0.0070971500000000 ] - [ -0.0010660500000000, -0.0016350600000000, 0.0007293000000000 ] - [ -0.0009456100000000, -0.0052992900000000, -0.0006946800000000 ] - [ 0.0054341900000000, 0.0246572200000000, -0.0147987000000000 ] - [ 0.0002117700000000, 0.0026728600000000, -0.0002046900000000 ] - [ -0.0002323200000000, -0.0033677000000000, -0.0003106400000000 ] - [ -0.0000814400000000, -0.0014893100000000, -0.0002121700000000 ] - [ 0.0067765300000000, -0.0059189600000000, -0.0108720000000000 ] - [ -0.0006966400000000, 0.0005032700000000, -0.0000541700000000 ] - [ -0.0017505300000000, -0.0043951700000000, -0.0044979100000000 ] - [ 0.0000191900000000, -0.0006222600000000, -0.0001932800000000 ] - [ 0.0008209900000000, -0.0033820200000000, 0.0046304500000000 ] - [ -0.0004606800000000, -0.0004696200000000, 0.0006844800000000 ] - [ 0.0007648500000000, 0.0050988700000000, -0.0016744700000000 ] - [ 0.0001706100000000, 0.0014904300000000, -0.0007925100000000 ] - [ -0.0001985700000000, -0.0099628700000000, 0.0011084900000000 ] - [ -0.0004475100000000, -0.0022660800000000, 0.0001983100000000 ] - [ -0.0033822800000000, 0.0077890700000000, 0.0042137500000000 ] - [ 0.0004137000000000, 0.0007536800000000, 0.0009914500000000 ] - [ -0.0189789500000000, 0.0435011200000000, 0.0315551400000000 ] - [ 0.0010187900000000, 0.0025530400000000, 0.0004457300000000 ] - [ 0.0017899400000000, -0.0035047600000000, -0.0051821800000000 ] - [ -0.0012726300000000, -0.0008706900000000, -0.0000310400000000 ] - [ 0.0044170000000000, 0.0175536200000000, 0.0023864000000000 ] - [ -0.0001353600000000, 0.0041838300000000, -0.0008376700000000 ] - [ -0.0014105000000000, -0.0034596000000000, 0.0043992200000000 ] - [ 0.0004672800000000, -0.0003111200000000, 0.0004903900000000 ] - [ 0.0068802500000000, -0.0057942700000000, 0.0019706000000000 ] - [ -0.0047418600000000, -0.0036049700000000, 0.0000500400000000 ] - [ -0.0000077200000000, 0.0068195600000000, -0.0020875800000000 ] - [ 0.0003031600000000, 0.0016214400000000, 0.0012185800000000 ] - [ -0.0058217600000000, -0.0059895500000000, -0.0038044400000000 ] - [ 0.0050547100000000, -0.0024289200000000, 0.0006457900000000 ] - [ -0.0011344000000000, 0.0008700200000000, -0.0011029900000000 ] - [ 0.0021897900000000, 0.0016037400000000, -0.0022362000000000 ] - [ 0.0005498800000000, 0.0020861900000000, -0.0000430400000000 ] - [ -0.0033323600000000, 0.0012782000000000, 0.0040864500000000 ] - [ 0.0002424700000000, -0.0030218000000000, -0.0009837500000000 ] - [ 0.0000741500000000, -0.0022126900000000, -0.0008140400000000 ] - [ -0.0012057300000000, 0.0053548100000000, 0.0012798600000000 ] - [ -0.0165417800000000, 0.0185552600000000, -0.0054286900000000 ] - [ -0.0037507300000000, -0.0030909600000000, 0.0005994000000000 ] - [ 0.0045047800000000, -0.0064884100000000, 0.0039050400000000 ] - [ 0.0053218700000000, -0.0033415200000000, 0.0000866600000000 ] - [ -0.0055808800000000, -0.0051131700000000, -0.0023971500000000 ] - [ 0.0004649700000000, 0.0009971400000000, -0.0003516500000000 ] - [ -0.0027752300000000, 0.0025295200000000, -0.0022819100000000 ] - [ -0.0002323200000000, -0.0026402200000000, 0.0000104300000000 ] - [ -0.0007803300000000, -0.0118493700000000, 0.0000397700000000 ] - [ -0.0006637700000000, 0.0000973200000000, 0.0004448400000000 ] - [ 0.0021692000000000, 0.0002878000000000, 0.0036443300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0045518600000000, -0.0226226600000000, 0.0122806200000000 ] - [ -0.0007028900000000, -0.0009066100000000, 0.0003362900000000 ] - [ -0.0004756300000000, -0.0337916800000000, -0.0011817200000000 ] - [ 0.0000024400000000, -0.0010506800000000, 0.0000771300000000 ] - [ 0.0008170100000000, 0.0034432100000000, -0.0019367800000000 ] - [ -0.0008986300000000, 0.0014939400000000, 0.0003461300000000 ] - [ -0.0019285900000000, 0.0039838400000000, 0.0205705900000000 ] - [ -0.0003250900000000, 0.0003419500000000, 0.0002122700000000 ] - [ 0.0070122900000000, 0.0080093400000000, 0.0043892800000000 ] - [ -0.0162969700000000, 0.0063590300000000, 0.0047763000000000 ] - [ -0.0228034200000000, -0.0021343200000000, -0.0071473100000000 ] - [ 0.0234620200000000, -0.0026173600000000, 0.0053003000000000 ] - [ 0.0017367500000000, -0.0010528200000000, -0.0013358900000000 ] - [ -0.0013087500000000, -0.0026406600000000, 0.0007411900000000 ] - [ -0.0035093100000000, -0.0025151400000000, 0.0016977300000000 ] - [ 0.0010220400000000, -0.0038255000000000, 0.0023954400000000 ] - [ -0.0198550200000000, 0.1409667900000000, 0.0105919700000000 ] - [ 0.0006929200000000, 0.0014026200000000, -0.0001933000000000 ] - [ -0.0022916800000000, -0.0184397900000000, -0.0117893300000000 ] - [ 0.0011657600000000, -0.0004063300000000, -0.0006264100000000 ] - [ -0.0097590900000000, 0.0013182500000000, -0.0181680700000000 ] - [ 0.0011811300000000, 0.0014489800000000, -0.0003313500000000 ] - [ -0.0004968200000000, -0.0075610300000000, -0.0004063600000000 ] - [ -0.0005483300000000, -0.0023320100000000, -0.0001599500000000 ] - [ 0.0029986100000000, -0.0094819600000000, -0.0004471300000000 ] - [ -0.0007611000000000, -0.0094805600000000, 0.0004600100000000 ] - [ 0.0147392300000000, 0.0060933000000000, -0.0067444400000000 ] - [ -0.0065216200000000, 0.0075719800000000, -0.0027293700000000 ] - [ -0.0022854700000000, -0.0020781500000000, -0.0018844200000000 ] - [ 0.0055101200000000, -0.0103979600000000, -0.0071377900000000 ] - [ -0.0002789600000000, 0.0026542600000000, -0.0008360200000000 ] - [ -0.0003941100000000, 0.0063039300000000, 0.0006042900000000 ] - [ -0.0055950800000000, -0.0242579800000000, 0.0159038700000000 ] - [ 0.0003174800000000, -0.0014866900000000, 0.0001593400000000 ] - [ 0.0001301800000000, 0.0033139700000000, 0.0004767100000000 ] - [ -0.0000094400000000, 0.0014258700000000, 0.0003384300000000 ] - [ -0.0064288600000000, 0.0060118400000000, 0.0113319800000000 ] - [ 0.0012616300000000, -0.0010001300000000, 0.0002816800000000 ] - [ 0.0010119700000000, 0.0048306600000000, 0.0047797600000000 ] - [ -0.0007116800000000, 0.0010625700000000, 0.0005039400000000 ] - [ -0.0007680600000000, 0.0033777700000000, -0.0034677900000000 ] - [ 0.0005100500000000, 0.0004639200000000, 0.0004790900000000 ] - [ -0.0004147200000000, -0.0045655300000000, 0.0007787000000000 ] - [ 0.0002126600000000, -0.0009444400000000, -0.0001276300000000 ] - [ -0.0001924300000000, 0.0104958500000000, -0.0020011100000000 ] - [ 0.0001053500000000, 0.0027827000000000, -0.0010890600000000 ] - [ 0.0037881500000000, -0.0068703800000000, -0.0035192500000000 ] - [ -0.0004729700000000, -0.0007178100000000, 0.0001720600000000 ] - [ 0.0209365600000000, -0.0442125700000000, -0.0330347600000000 ] - [ -0.0003060700000000, -0.0021235100000000, -0.0001380500000000 ] - [ -0.0023307300000000, 0.0029643700000000, 0.0053649000000000 ] - [ 0.0007359800000000, 0.0003425900000000, 0.0002361800000000 ] - [ -0.0043747700000000, -0.0176479700000000, -0.0022937100000000 ] - [ 0.0002143100000000, -0.0042138300000000, 0.0010119400000000 ] - [ 0.0008795600000000, 0.0046647700000000, -0.0044395900000000 ] - [ -0.0009958400000000, 0.0015332700000000, -0.0005491300000000 ] - [ -0.0064041500000000, 0.0045822000000000, -0.0020629300000000 ] - [ 0.0052694800000000, 0.0023715300000000, -0.0001215500000000 ] - [ -0.0000856400000000, -0.0067573200000000, 0.0022391200000000 ] - [ -0.0004042000000000, -0.0015671600000000, -0.0011039200000000 ] - [ 0.0063190600000000, 0.0065009200000000, 0.0039827500000000 ] - [ -0.0044836600000000, 0.0029445900000000, -0.0004262200000000 ] - [ 0.0004351100000000, -0.0012877000000000, 0.0014281400000000 ] - [ -0.0029001200000000, -0.0020282200000000, 0.0025256000000000 ] - [ -0.0005044200000000, -0.0021131400000000, 0.0012084100000000 ] - [ 0.0033713200000000, -0.0012850600000000, -0.0029172300000000 ] - [ 0.0001419000000000, 0.0024872500000000, 0.0000568600000000 ] - [ 0.0002953100000000, 0.0016595400000000, -0.0000986700000000 ] - [ 0.0008182500000000, -0.0058801700000000, -0.0022076800000000 ] - [ 0.0164102300000000, -0.0193062500000000, 0.0046720600000000 ] - [ 0.0036947000000000, 0.0030846200000000, 0.0005662400000000 ] - [ -0.0045098300000000, 0.0064675200000000, -0.0027116600000000 ] - [ -0.0046239800000000, 0.0028814400000000, 0.0002454600000000 ] - [ 0.0063496900000000, 0.0046727400000000, 0.0027605800000000 ] - [ -0.0010153900000000, -0.0004837200000000, 0.0005670900000000 ] - [ 0.0022293400000000, -0.0020320200000000, 0.0024924000000000 ] - [ 0.0003120600000000, 0.0026903500000000, 0.0001287300000000 ] - [ 0.0008829600000000, 0.0118947600000000, 0.0000774600000000 ] - [ 0.0001359300000000, -0.0013007200000000, -0.0004943000000000 ] - [ -0.0026878900000000, -0.0014814500000000, -0.0036891100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0081807400000000, -0.0180120000000000, 0.0062807300000000 ] - [ -0.0005346800000000, -0.0008823500000000, 0.0005675400000000 ] - [ 0.0085640700000000, -0.0005693800000000, -0.0191641900000000 ] - [ -0.0011760700000000, 0.0000720000000000, -0.0046990900000000 ] - [ 0.0017037000000000, -0.0006394300000000, 0.0107440900000000 ] - [ -0.0009920300000000, 0.0006166200000000, 0.0034071400000000 ] - [ -0.0049082100000000, -0.0109384000000000, 0.0199832500000000 ] - [ 0.0003850900000000, -0.0011612500000000, 0.0014536900000000 ] - [ 0.0139753100000000, -0.0108075900000000, 0.0060909600000000 ] - [ -0.0198114300000000, 0.0001047000000000, 0.0047272100000000 ] - [ -0.0024750500000000, 0.0071766400000000, -0.0208934100000000 ] - [ -0.0042133300000000, -0.0071649800000000, -0.0193894100000000 ] - [ -0.0008363900000000, -0.0006533300000000, 0.0037827400000000 ] - [ 0.0003509400000000, 0.0002695500000000, 0.0056557300000000 ] - [ -0.0026482600000000, -0.0004022000000000, 0.0015428400000000 ] - [ 0.0012493800000000, -0.0023171600000000, 0.0011628900000000 ] - [ -0.0105555600000000, -0.0096003500000000, -0.1693448200000000 ] - [ 0.0011256900000000, -0.0003636700000000, -0.0065817900000000 ] - [ 0.0055073900000000, 0.0157121200000000, 0.0085919400000000 ] - [ -0.0010960700000000, 0.0012337000000000, 0.0011967800000000 ] - [ 0.0060826500000000, 0.0172122200000000, 0.0231287200000000 ] - [ -0.0013058900000000, 0.0001191700000000, 0.0010123700000000 ] - [ 0.0014948600000000, -0.0001400300000000, 0.0062112400000000 ] - [ -0.0012811500000000, -0.0004007000000000, 0.0027993000000000 ] - [ 0.0004204200000000, 0.0009979500000000, -0.0089329300000000 ] - [ -0.0000292200000000, 0.0001279700000000, -0.0089224200000000 ] - [ -0.0167790900000000, 0.0004785500000000, 0.0075785800000000 ] - [ 0.0133049400000000, 0.0087527500000000, 0.0099080800000000 ] - [ 0.0008465900000000, 0.0015381200000000, 0.0006136500000000 ] - [ -0.0045349900000000, 0.0035381100000000, 0.0058646700000000 ] - [ -0.0016936500000000, -0.0002722300000000, 0.0061703000000000 ] - [ -0.0018296800000000, 0.0011582100000000, 0.0094711100000000 ] - [ -0.0111623600000000, -0.0169327400000000, 0.0298570200000000 ] - [ -0.0023804400000000, 0.0017824400000000, 0.0013486700000000 ] - [ -0.0003457800000000, -0.0001797000000000, -0.0023297200000000 ] - [ 0.0005165200000000, -0.0002275600000000, -0.0012496700000000 ] - [ 0.0053321000000000, -0.0116626400000000, 0.0095875300000000 ] - [ -0.0016773700000000, -0.0013114400000000, 0.0022789900000000 ] - [ -0.0014398700000000, -0.0019951700000000, -0.0037367500000000 ] - [ -0.0003502300000000, -0.0002990700000000, -0.0006576900000000 ] - [ -0.0012037600000000, 0.0018730000000000, -0.0067193800000000 ] - [ 0.0003491400000000, 0.0001283800000000, -0.0010965100000000 ] - [ 0.0013510500000000, 0.0009144300000000, -0.0101392400000000 ] - [ 0.0001254700000000, 0.0006276600000000, -0.0020198200000000 ] - [ 0.0002867900000000, -0.0021317800000000, 0.0039595500000000 ] - [ 0.0001421900000000, -0.0004694300000000, 0.0014138700000000 ] - [ 0.0040855600000000, 0.0067622100000000, 0.0152125900000000 ] - [ -0.0028867600000000, 0.0020986900000000, 0.0025227700000000 ] - [ -0.0237713700000000, 0.0340494600000000, 0.0409848400000000 ] - [ -0.0022345900000000, -0.0011111700000000, 0.0008634200000000 ] - [ 0.0012658700000000, -0.0027036800000000, -0.0071019800000000 ] - [ -0.0004193300000000, -0.0008383600000000, -0.0019718600000000 ] - [ 0.0081621900000000, -0.0011465800000000, 0.0206022700000000 ] - [ 0.0025875700000000, -0.0011479400000000, 0.0047153900000000 ] - [ 0.0002478500000000, 0.0027129600000000, -0.0036434900000000 ] - [ -0.0007914600000000, 0.0013228700000000, -0.0011352600000000 ] - [ -0.0048240800000000, 0.0053632600000000, 0.0040460700000000 ] - [ 0.0052607500000000, 0.0020968200000000, 0.0013227700000000 ] - [ 0.0027250700000000, 0.0010029200000000, -0.0083652300000000 ] - [ -0.0015263900000000, -0.0000716200000000, -0.0031797600000000 ] - [ -0.0009259900000000, -0.0033340800000000, 0.0060165300000000 ] - [ 0.0037012800000000, -0.0007403300000000, 0.0025874600000000 ] - [ -0.0028660300000000, -0.0016421900000000, -0.0039737900000000 ] - [ 0.0012996700000000, -0.0000677500000000, -0.0021905800000000 ] - [ -0.0013024100000000, 0.0013433800000000, -0.0052611100000000 ] - [ 0.0024448700000000, 0.0001272600000000, -0.0050051500000000 ] - [ 0.0001251700000000, -0.0008943000000000, -0.0027038500000000 ] - [ 0.0011264700000000, -0.0004704000000000, -0.0024452200000000 ] - [ 0.0035391900000000, 0.0011922200000000, 0.0054398500000000 ] - [ 0.0301799100000000, -0.0045764000000000, 0.0303291300000000 ] - [ 0.0021069800000000, 0.0010429900000000, 0.0027220100000000 ] - [ -0.0007921000000000, 0.0018393700000000, 0.0059528700000000 ] - [ 0.0046694100000000, -0.0033601900000000, 0.0014764000000000 ] - [ -0.0038449100000000, -0.0054466200000000, 0.0041326100000000 ] - [ 0.0006290300000000, 0.0001772300000000, -0.0020099300000000 ] - [ -0.0019126900000000, -0.0002041300000000, -0.0076032400000000 ] - [ -0.0002516900000000, 0.0004318900000000, 0.0011596600000000 ] - [ 0.0006431500000000, 0.0009980100000000, 0.0027036300000000 ] - [ 0.0001614400000000, -0.0005232500000000, -0.0011033700000000 ] - [ -0.0026460700000000, 0.0008177800000000, -0.0056108000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0069520100000000, 0.0177280000000000, -0.0065337800000000 ] - [ 0.0018029600000000, 0.0006537800000000, -0.0008217800000000 ] - [ -0.0088123200000000, 0.0010310200000000, 0.0187100800000000 ] - [ 0.0009212400000000, 0.0004317000000000, 0.0042553600000000 ] - [ -0.0014183200000000, 0.0010971400000000, -0.0111807800000000 ] - [ 0.0012449900000000, -0.0001096100000000, -0.0038457500000000 ] - [ 0.0037343900000000, 0.0108793800000000, -0.0203192700000000 ] - [ -0.0016483200000000, 0.0009276800000000, -0.0016851600000000 ] - [ -0.0126368400000000, 0.0110454700000000, -0.0063496700000000 ] - [ 0.0210416700000000, 0.0000620300000000, -0.0049828300000000 ] - [ 0.0021597500000000, -0.0077323600000000, 0.0204438500000000 ] - [ 0.0040305700000000, 0.0065856200000000, 0.0189184000000000 ] - [ 0.0010867700000000, 0.0001392100000000, -0.0042181200000000 ] - [ -0.0001077700000000, -0.0007945800000000, -0.0061087200000000 ] - [ 0.0013779200000000, 0.0006321100000000, -0.0017771400000000 ] - [ -0.0025290300000000, 0.0025649300000000, -0.0013919900000000 ] - [ 0.0114060800000000, 0.0110026700000000, 0.1687387800000000 ] - [ 0.0002259100000000, -0.0006536500000000, 0.0064847500000000 ] - [ -0.0051937000000000, -0.0154603600000000, -0.0086608000000000 ] - [ 0.0013638000000000, -0.0009099600000000, -0.0012630500000000 ] - [ -0.0062503900000000, -0.0166938800000000, -0.0230442000000000 ] - [ 0.0010254900000000, 0.0002027200000000, -0.0010973800000000 ] - [ -0.0028282600000000, -0.0008706200000000, -0.0062962700000000 ] - [ -0.0000687100000000, -0.0006228500000000, -0.0028944800000000 ] - [ 0.0009258400000000, 0.0000263300000000, 0.0088216800000000 ] - [ 0.0013763200000000, 0.0008920400000000, 0.0088394900000000 ] - [ 0.0170947600000000, -0.0008586300000000, -0.0076398300000000 ] - [ -0.0131392900000000, -0.0090763200000000, -0.0099484300000000 ] - [ -0.0011183200000000, -0.0018541500000000, -0.0006967200000000 ] - [ 0.0042640400000000, -0.0038555100000000, -0.0059615100000000 ] - [ 0.0003692900000000, 0.0012930800000000, -0.0062736500000000 ] - [ 0.0004301800000000, -0.0001393000000000, -0.0095621500000000 ] - [ 0.0107755000000000, 0.0168317000000000, -0.0287937200000000 ] - [ 0.0029138900000000, -0.0005660500000000, -0.0014056500000000 ] - [ 0.0002586700000000, 0.0001379200000000, 0.0024790600000000 ] - [ -0.0005897700000000, 0.0001776200000000, 0.0013836600000000 ] - [ -0.0048579800000000, 0.0113162900000000, -0.0091419300000000 ] - [ 0.0022299000000000, 0.0008043600000000, -0.0020402800000000 ] - [ 0.0007311400000000, 0.0024149200000000, 0.0040523200000000 ] - [ -0.0003643000000000, 0.0007339300000000, 0.0009675500000000 ] - [ 0.0012599800000000, -0.0018693100000000, 0.0078998100000000 ] - [ -0.0002932300000000, -0.0001401200000000, 0.0022699700000000 ] - [ -0.0009815300000000, -0.0003582500000000, 0.0091773300000000 ] - [ 0.0002395200000000, -0.0000700400000000, 0.0011052300000000 ] - [ -0.0006390800000000, 0.0026872900000000, -0.0048650300000000 ] - [ -0.0004959400000000, 0.0010223700000000, -0.0023257500000000 ] - [ -0.0040257400000000, -0.0065576000000000, -0.0142474900000000 ] - [ 0.0028234200000000, -0.0020884200000000, -0.0013604500000000 ] - [ 0.0257586000000000, -0.0353884900000000, -0.0418405800000000 ] - [ 0.0029342300000000, 0.0015328800000000, -0.0005604000000000 ] - [ -0.0018215700000000, 0.0021787600000000, 0.0072970600000000 ] - [ -0.0001282900000000, 0.0003168100000000, 0.0021913800000000 ] - [ -0.0071419900000000, 0.0012821000000000, -0.0198842200000000 ] - [ -0.0024945500000000, 0.0011045300000000, -0.0045536800000000 ] - [ -0.0007854300000000, -0.0014901500000000, 0.0035651500000000 ] - [ 0.0002600500000000, -0.0000948300000000, 0.0010626700000000 ] - [ 0.0053533200000000, -0.0065815000000000, -0.0041003500000000 ] - [ -0.0047306300000000, -0.0033310000000000, -0.0013927200000000 ] - [ -0.0028546800000000, -0.0009448200000000, 0.0085170000000000 ] - [ 0.0014482600000000, 0.0001208500000000, 0.0033000400000000 ] - [ 0.0014853000000000, 0.0038517700000000, -0.0057759100000000 ] - [ -0.0031468800000000, 0.0012569500000000, -0.0023554300000000 ] - [ 0.0021456100000000, 0.0012218800000000, 0.0042913600000000 ] - [ -0.0020015900000000, -0.0003711700000000, 0.0025054800000000 ] - [ 0.0013403900000000, -0.0013336900000000, 0.0064316700000000 ] - [ -0.0023892300000000, -0.0001132200000000, 0.0061849500000000 ] - [ 0.0002463100000000, 0.0003250800000000, 0.0017761700000000 ] - [ -0.0007687200000000, -0.0000930000000000, 0.0015350900000000 ] - [ -0.0039089200000000, -0.0017409500000000, -0.0063557200000000 ] - [ -0.0315702200000000, 0.0042229600000000, -0.0314077900000000 ] - [ -0.0021583000000000, -0.0010245800000000, -0.0015500800000000 ] - [ 0.0007424400000000, -0.0018315300000000, -0.0047863300000000 ] - [ -0.0039498700000000, 0.0029014100000000, -0.0011508600000000 ] - [ 0.0045717500000000, 0.0050094300000000, -0.0038408200000000 ] - [ -0.0011802800000000, 0.0003454100000000, 0.0022286700000000 ] - [ 0.0013880600000000, 0.0007564900000000, 0.0078414200000000 ] - [ 0.0003161200000000, -0.0003934400000000, -0.0010094400000000 ] - [ -0.0005602600000000, -0.0009542400000000, -0.0025627300000000 ] - [ -0.0006961200000000, -0.0007054100000000, 0.0010334400000000 ] - [ 0.0021339200000000, -0.0020750000000000, 0.0055519600000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0065299400000000, -0.0004435200000000, 0.0004242600000000 ] - [ 0.0059882500000000, 0.0004283500000000, -0.0002682700000000 ] - [ -0.0125635300000000, -0.0034392000000000, 0.0034041900000000 ] - [ 0.0049369900000000, 0.0012216800000000, -0.0012553300000000 ] - [ -0.0186125000000000, 0.0101668500000000, -0.0073471600000000 ] - [ 0.0065024900000000, -0.0009363600000000, 0.0006771600000000 ] - [ -0.0074713400000000, 0.0008241400000000, -0.0023450600000000 ] - [ 0.0033459600000000, -0.0004701400000000, -0.0002764800000000 ] - [ 0.0024598800000000, 0.0013204800000000, -0.0001764400000000 ] - [ 0.0001663400000000, -0.0020978600000000, -0.0016811900000000 ] - [ 0.0017797400000000, -0.0007132300000000, 0.0008988000000000 ] - [ 0.0015285300000000, 0.0007202700000000, -0.0026319100000000 ] - [ 0.0143916300000000, -0.0014150100000000, -0.0075309700000000 ] - [ 0.0058622900000000, -0.0011160200000000, 0.0164012000000000 ] - [ 0.0047083900000000, -0.0038990100000000, -0.0013925900000000 ] - [ 0.0043595900000000, 0.0148604800000000, 0.0020305500000000 ] - [ -0.0125943900000000, 0.0019365300000000, 0.0052840900000000 ] - [ 0.0059166600000000, -0.0015313400000000, -0.0012743300000000 ] - [ -0.1871681200000000, -0.0062637300000000, -0.0103799100000000 ] - [ 0.0138938100000000, -0.0001830900000000, -0.0003039200000000 ] - [ -0.0048434100000000, 0.0002842100000000, 0.0018260300000000 ] - [ 0.0028918400000000, 0.0001495800000000, -0.0004529000000000 ] - [ -0.0193677900000000, -0.0101761800000000, -0.0061997500000000 ] - [ 0.0052152300000000, 0.0008055000000000, 0.0011062900000000 ] - [ 0.0137098400000000, -0.0062086800000000, 0.0132441300000000 ] - [ 0.0121825300000000, 0.0151248500000000, -0.0169401100000000 ] - [ 0.0217973900000000, 0.0203757200000000, 0.0017698200000000 ] - [ 0.0216379900000000, -0.0257275900000000, 0.0040214500000000 ] - [ 0.0026176200000000, -0.0017420900000000, -0.0002248700000000 ] - [ -0.0005624900000000, 0.0012341100000000, 0.0005489400000000 ] - [ 0.0027072900000000, 0.0026738000000000, -0.0010408900000000 ] - [ 0.0008737400000000, -0.0051456400000000, 0.0043493000000000 ] - [ 0.0049681200000000, 0.0022821700000000, 0.0006627800000000 ] - [ -0.0028241500000000, 0.0005362500000000, 0.0001105300000000 ] - [ 0.0190329100000000, 0.0033188100000000, 0.0003355700000000 ] - [ -0.0058984800000000, 0.0009992400000000, 0.0010962200000000 ] - [ 0.0032123700000000, -0.0006817000000000, 0.0006938300000000 ] - [ -0.0020938500000000, -0.0000130000000000, -0.0004442200000000 ] - [ 0.0024806600000000, -0.0015093700000000, -0.0014306600000000 ] - [ -0.0026462100000000, 0.0005393300000000, -0.0001027500000000 ] - [ 0.0072236800000000, 0.0008011000000000, -0.0002428000000000 ] - [ -0.0036631700000000, 0.0000484500000000, 0.0007564800000000 ] - [ 0.0045716300000000, 0.0018487500000000, -0.0033088800000000 ] - [ -0.0023306400000000, -0.0000090300000000, 0.0000319000000000 ] - [ 0.0291364900000000, -0.0239745100000000, 0.0193897900000000 ] - [ -0.0085648200000000, -0.0023277000000000, -0.0003285500000000 ] - [ 0.0020655100000000, -0.0004891700000000, 0.0001262700000000 ] - [ -0.0022627700000000, -0.0001760300000000, 0.0009776700000000 ] - [ 0.0279932000000000, 0.0249302600000000, 0.0100036800000000 ] - [ -0.0084654400000000, 0.0022774500000000, 0.0016290000000000 ] - [ 0.0102706900000000, -0.0009065800000000, 0.0054774100000000 ] - [ -0.0079556900000000, -0.0007857500000000, -0.0034020400000000 ] - [ 0.0005664000000000, -0.0015783700000000, -0.0024176200000000 ] - [ -0.0013320400000000, 0.0007408600000000, 0.0005187700000000 ] - [ 0.0028586800000000, 0.0036455400000000, 0.0023689800000000 ] - [ -0.0036079000000000, -0.0007004900000000, -0.0008354400000000 ] - [ 0.0011140500000000, -0.0017870600000000, -0.0038467900000000 ] - [ -0.0039881800000000, 0.0000993400000000, 0.0041931100000000 ] - [ 0.0009685100000000, -0.0043257500000000, 0.0021561300000000 ] - [ -0.0034284500000000, 0.0014428800000000, -0.0001400700000000 ] - [ -0.0005292000000000, 0.0026866600000000, -0.0029956900000000 ] - [ -0.0009771900000000, -0.0006485600000000, 0.0010148700000000 ] - [ -0.0001354500000000, -0.0002132700000000, 0.0002547800000000 ] - [ -0.0008535900000000, -0.0001243800000000, -0.0003442400000000 ] - [ -0.0020200300000000, -0.0040120600000000, 0.0059259500000000 ] - [ -0.0014928900000000, 0.0004919900000000, -0.0017969300000000 ] - [ -0.0020651800000000, 0.0036023500000000, 0.0043061500000000 ] - [ -0.0011061000000000, -0.0011710600000000, -0.0026923600000000 ] - [ -0.0033996300000000, -0.0014501600000000, -0.0017516100000000 ] - [ 0.0036928300000000, 0.0041496300000000, 0.0025115800000000 ] - [ -0.0033836100000000, 0.0014087800000000, -0.0000716300000000 ] - [ 0.0027838700000000, -0.0057613100000000, 0.0041461200000000 ] - [ -0.0099394600000000, -0.0004431600000000, -0.0011162800000000 ] - [ 0.0708642100000000, -0.0079812800000000, -0.0278359300000000 ] - [ -0.0071559200000000, -0.0012743900000000, 0.0015511800000000 ] - [ 0.0058825200000000, 0.0103202500000000, -0.0112816500000000 ] - [ -0.0031344900000000, 0.0002015000000000, -0.0001903400000000 ] - [ 0.0060714800000000, -0.0021596500000000, 0.0019355500000000 ] - [ -0.0028181500000000, -0.0004835500000000, -0.0001052800000000 ] - [ 0.0025544000000000, -0.0020021100000000, 0.0002432900000000 ]- atom: 19 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0078083000000000, 0.0002215000000000, -0.0006966400000000 ] - [ -0.0047073400000000, -0.0006514000000000, 0.0000293100000000 ] - [ 0.0123604100000000, 0.0039939000000000, -0.0038846900000000 ] - [ -0.0051935500000000, -0.0007201700000000, 0.0008145800000000 ] - [ 0.0188462100000000, -0.0096645200000000, 0.0069245600000000 ] - [ -0.0062414800000000, 0.0014629000000000, -0.0011442400000000 ] - [ 0.0061894000000000, -0.0010506400000000, 0.0021283700000000 ] - [ -0.0046164900000000, 0.0002501400000000, 0.0000361200000000 ] - [ -0.0012033200000000, -0.0010916300000000, -0.0000690600000000 ] - [ 0.0011105300000000, 0.0023131300000000, 0.0014398600000000 ] - [ -0.0020595200000000, 0.0002022400000000, -0.0013405100000000 ] - [ -0.0017840400000000, -0.0012337500000000, 0.0021982700000000 ] - [ -0.0141469900000000, 0.0009095400000000, 0.0070447500000000 ] - [ -0.0055903500000000, 0.0005764900000000, -0.0169515400000000 ] - [ -0.0059756400000000, 0.0040831100000000, 0.0011478500000000 ] - [ -0.0055894000000000, -0.0146919500000000, -0.0023366400000000 ] - [ 0.0139921200000000, -0.0029947600000000, -0.0054192000000000 ] - [ -0.0045735400000000, 0.0005282600000000, 0.0011872700000000 ] - [ 0.1917872600000000, 0.0058839900000000, 0.0081759300000000 ] - [ -0.0135801000000000, 0.0004994300000000, 0.0002244400000000 ] - [ 0.0045797100000000, 0.0000458100000000, -0.0019025200000000 ] - [ -0.0031616600000000, 0.0001763500000000, 0.0003859700000000 ] - [ 0.0179677300000000, 0.0091618300000000, 0.0061364300000000 ] - [ -0.0065471900000000, -0.0018425400000000, -0.0012233600000000 ] - [ -0.0123787000000000, 0.0071215900000000, -0.0131973800000000 ] - [ -0.0109215900000000, -0.0141039200000000, 0.0169348900000000 ] - [ -0.0214040400000000, -0.0204151800000000, -0.0018195400000000 ] - [ -0.0215618400000000, 0.0256473000000000, -0.0040725700000000 ] - [ -0.0029072500000000, 0.0014133200000000, 0.0001519800000000 ] - [ 0.0002954000000000, -0.0015540100000000, -0.0006038200000000 ] - [ -0.0040597400000000, -0.0016432500000000, 0.0009292400000000 ] - [ -0.0022099200000000, 0.0061722400000000, -0.0044490500000000 ] - [ -0.0044505200000000, -0.0010606400000000, -0.0007269100000000 ] - [ 0.0033602800000000, 0.0006800500000000, -0.0001816400000000 ] - [ -0.0193234200000000, -0.0036426300000000, -0.0005150700000000 ] - [ 0.0057978600000000, -0.0010333500000000, -0.0009328500000000 ] - [ -0.0026793400000000, 0.0001677000000000, -0.0004806300000000 ] - [ 0.0026450700000000, -0.0004991200000000, 0.0006637400000000 ] - [ -0.0032138300000000, 0.0019421300000000, 0.0017242100000000 ] - [ 0.0019209200000000, -0.0001008600000000, 0.0004081000000000 ] - [ -0.0071696100000000, -0.0007898300000000, 0.0014057500000000 ] - [ 0.0037086400000000, -0.0000465200000000, 0.0004128400000000 ] - [ -0.0041890700000000, -0.0013210400000000, 0.0024013300000000 ] - [ 0.0027038700000000, 0.0005416000000000, -0.0009392100000000 ] - [ -0.0295819500000000, 0.0239281200000000, -0.0198274000000000 ] - [ 0.0081598400000000, 0.0028697200000000, -0.0006089100000000 ] - [ -0.0021115300000000, 0.0004887300000000, 0.0010310000000000 ] - [ 0.0022191300000000, 0.0001668800000000, 0.0001775800000000 ] - [ -0.0273640200000000, -0.0238868100000000, -0.0093949500000000 ] - [ 0.0091630500000000, -0.0018419100000000, -0.0013302100000000 ] - [ -0.0100786700000000, 0.0004858800000000, -0.0060243600000000 ] - [ 0.0074320200000000, 0.0002732100000000, 0.0036562500000000 ] - [ -0.0004657100000000, 0.0015365000000000, 0.0025712800000000 ] - [ 0.0014208000000000, -0.0007891200000000, -0.0003843200000000 ] - [ -0.0033596800000000, -0.0024178700000000, -0.0024230500000000 ] - [ 0.0030695300000000, 0.0019191600000000, 0.0007835100000000 ] - [ -0.0005598900000000, 0.0005706600000000, 0.0037877000000000 ] - [ 0.0044990600000000, -0.0013104900000000, -0.0042364000000000 ] - [ -0.0010468900000000, 0.0043646300000000, -0.0020349000000000 ] - [ 0.0033264400000000, -0.0014074600000000, 0.0002982300000000 ] - [ 0.0011086700000000, -0.0021889200000000, 0.0032554600000000 ] - [ 0.0015278700000000, 0.0011634700000000, -0.0007914500000000 ] - [ -0.0005643400000000, -0.0002177900000000, 0.0000603500000000 ] - [ 0.0001378300000000, -0.0002931500000000, 0.0006393600000000 ] - [ 0.0020719600000000, 0.0040200100000000, -0.0047659700000000 ] - [ 0.0015275600000000, -0.0004971000000000, 0.0029528600000000 ] - [ 0.0024611100000000, -0.0041465200000000, -0.0052237500000000 ] - [ 0.0014723800000000, 0.0006243400000000, 0.0017600600000000 ] - [ 0.0030509600000000, 0.0009005800000000, 0.0008369600000000 ] - [ -0.0040803000000000, -0.0047222400000000, -0.0034424800000000 ] - [ 0.0033532500000000, -0.0013941500000000, 0.0012210500000000 ] - [ -0.0028460200000000, 0.0057876700000000, -0.0030036000000000 ] - [ 0.0105828100000000, -0.0000080000000000, 0.0014036100000000 ] - [ -0.0746558600000000, 0.0080959100000000, 0.0305626400000000 ] - [ 0.0066142400000000, 0.0017785500000000, -0.0013121500000000 ] - [ -0.0065533800000000, -0.0097880100000000, 0.0114985100000000 ] - [ 0.0032232100000000, -0.0001508100000000, 0.0003252400000000 ] - [ -0.0059983900000000, 0.0022010100000000, -0.0017845100000000 ] - [ 0.0022917300000000, -0.0007366400000000, 0.0000429300000000 ] - [ -0.0030810600000000, 0.0007791300000000, -0.0002949400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020801900000000, -0.0061648400000000, -0.0006777300000000 ] - [ 0.0002398200000000, -0.0017020300000000, -0.0001024500000000 ] - [ 0.0035543700000000, 0.0179342200000000, -0.0120289600000000 ] - [ -0.0013124500000000, 0.0006171400000000, -0.0005927900000000 ] - [ 0.0079433300000000, 0.0003099100000000, -0.0164960800000000 ] - [ -0.0014138100000000, -0.0008023100000000, -0.0005494800000000 ] - [ -0.0001759900000000, 0.0141118400000000, -0.0014983400000000 ] - [ -0.0007199100000000, 0.0032469000000000, -0.0001776300000000 ] - [ 0.0014410200000000, -0.0020332000000000, 0.0019515500000000 ] - [ -0.0010760500000000, -0.0000780800000000, -0.0006189800000000 ] - [ -0.0003067000000000, 0.0067758600000000, 0.0003477800000000 ] - [ 0.0003432800000000, 0.0062808800000000, -0.0004760300000000 ] - [ 0.0014250100000000, -0.0014182200000000, -0.0013705200000000 ] - [ 0.0021014900000000, -0.0204550600000000, 0.0011400500000000 ] - [ -0.0069548200000000, 0.0017673600000000, 0.0019415600000000 ] - [ 0.0131019400000000, 0.0180511800000000, 0.0015096400000000 ] - [ -0.0050558300000000, 0.0181067800000000, 0.0155915000000000 ] - [ 0.0018174000000000, 0.0000563700000000, 0.0010207400000000 ] - [ -0.0076851700000000, -0.1908205400000000, -0.0042717400000000 ] - [ -0.0002024800000000, -0.0012472500000000, -0.0003141700000000 ] - [ -0.0002428000000000, 0.0058725900000000, -0.0003716300000000 ] - [ -0.0001275000000000, 0.0018468100000000, -0.0001550000000000 ] - [ -0.0123773000000000, -0.0016732900000000, 0.0168706200000000 ] - [ 0.0015779900000000, -0.0018039900000000, -0.0000928100000000 ] - [ -0.0159895900000000, -0.0071604700000000, -0.0089671900000000 ] - [ 0.0062435200000000, -0.0057036000000000, -0.0007242500000000 ] - [ 0.0258899100000000, 0.0027923000000000, -0.0068772700000000 ] - [ -0.0203449900000000, 0.0027693700000000, 0.0045008400000000 ] - [ -0.0017175000000000, 0.0001812100000000, -0.0015434300000000 ] - [ 0.0012594500000000, 0.0026192200000000, 0.0006510700000000 ] - [ 0.0013866300000000, 0.0024102300000000, -0.0017549700000000 ] - [ -0.0031736100000000, 0.0107659600000000, -0.0037612800000000 ] - [ 0.0024236200000000, 0.0024984900000000, -0.0038665500000000 ] - [ 0.0001688500000000, 0.0014284700000000, -0.0005244100000000 ] - [ 0.0018904900000000, 0.0157237500000000, -0.0011117900000000 ] - [ 0.0005114100000000, 0.0015301600000000, -0.0001831500000000 ] - [ 0.0002744900000000, -0.0039333700000000, -0.0000188700000000 ] - [ 0.0006802400000000, -0.0021583700000000, -0.0001259200000000 ] - [ -0.0002319000000000, -0.0027249100000000, -0.0024787400000000 ] - [ -0.0009110100000000, -0.0002584400000000, -0.0000494300000000 ] - [ 0.0005139400000000, 0.0058344600000000, 0.0000908500000000 ] - [ 0.0000547200000000, 0.0011080500000000, 0.0007962100000000 ] - [ -0.0010228900000000, -0.0029036200000000, 0.0027769500000000 ] - [ 0.0007390900000000, -0.0004405000000000, -0.0001296600000000 ] - [ -0.0212434300000000, 0.0580130800000000, -0.0344158200000000 ] - [ 0.0006545200000000, 0.0022876900000000, -0.0006873600000000 ] - [ -0.0002325800000000, -0.0105876700000000, 0.0005722100000000 ] - [ -0.0000989700000000, -0.0022638400000000, 0.0005669400000000 ] - [ 0.0262376100000000, 0.0648327600000000, 0.0298779800000000 ] - [ 0.0004423500000000, 0.0011570800000000, 0.0001306100000000 ] - [ 0.0001638400000000, 0.0149679600000000, 0.0006803200000000 ] - [ 0.0002872400000000, 0.0034534400000000, 0.0006622000000000 ] - [ -0.0014796400000000, -0.0040056600000000, -0.0035667300000000 ] - [ 0.0010048400000000, -0.0010889100000000, -0.0002620300000000 ] - [ 0.0036154600000000, -0.0048589500000000, -0.0023911300000000 ] - [ -0.0033320800000000, -0.0016162000000000, -0.0002038200000000 ] - [ 0.0004906400000000, 0.0065877000000000, 0.0023134800000000 ] - [ 0.0008264400000000, 0.0008431600000000, -0.0002769300000000 ] - [ -0.0037098400000000, -0.0050128500000000, 0.0055501100000000 ] - [ 0.0031957500000000, -0.0024500900000000, 0.0001379800000000 ] - [ 0.0028720900000000, -0.0062991800000000, 0.0059521400000000 ] - [ -0.0011451700000000, -0.0006919700000000, 0.0006848900000000 ] - [ -0.0002762200000000, -0.0028454200000000, 0.0009223600000000 ] - [ -0.0005478400000000, -0.0020088400000000, 0.0004717100000000 ] - [ -0.0000766400000000, 0.0012518900000000, 0.0012626700000000 ] - [ 0.0031548400000000, 0.0007773900000000, 0.0039049400000000 ] - [ 0.0002572900000000, 0.0019724300000000, 0.0008622300000000 ] - [ -0.0034101800000000, 0.0003299300000000, -0.0032389900000000 ] - [ -0.0048005600000000, -0.0036708600000000, -0.0022714200000000 ] - [ 0.0045756900000000, -0.0055204200000000, -0.0030401100000000 ] - [ 0.0045864200000000, -0.0030239700000000, 0.0007635600000000 ] - [ -0.0062686800000000, -0.0052698400000000, 0.0047711700000000 ] - [ -0.0000975100000000, 0.0070565100000000, -0.0018517700000000 ] - [ -0.0077702200000000, 0.0160748700000000, -0.0003437800000000 ] - [ -0.0010730200000000, 0.0012512200000000, 0.0004126500000000 ] - [ 0.0103914200000000, -0.0016231400000000, 0.0126750400000000 ] - [ 0.0007971700000000, 0.0009030100000000, 0.0003234600000000 ] - [ -0.0042541300000000, 0.0012680700000000, 0.0037062200000000 ] - [ 0.0001728200000000, -0.0029808300000000, -0.0005630200000000 ] - [ -0.0005296200000000, -0.0083669900000000, -0.0013700800000000 ]- atom: 19 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008096500000000, 0.0059323500000000, 0.0004027600000000 ] - [ 0.0010327300000000, 0.0014747900000000, -0.0001494100000000 ] - [ -0.0037347600000000, -0.0174670300000000, 0.0117052100000000 ] - [ 0.0010513600000000, -0.0000950700000000, 0.0001478500000000 ] - [ -0.0076119700000000, 0.0001309900000000, 0.0159488800000000 ] - [ 0.0016515400000000, 0.0013000000000000, 0.0001053100000000 ] - [ -0.0010840900000000, -0.0143516500000000, 0.0012552300000000 ] - [ -0.0005557600000000, -0.0034680700000000, -0.0000689800000000 ] - [ -0.0001725900000000, 0.0022605600000000, -0.0022006600000000 ] - [ 0.0023416700000000, 0.0002845600000000, 0.0003567600000000 ] - [ 0.0000564600000000, -0.0072854600000000, -0.0007799700000000 ] - [ -0.0006194600000000, -0.0068030900000000, 0.0000654000000000 ] - [ -0.0012197300000000, 0.0009166500000000, 0.0009496000000000 ] - [ -0.0018421500000000, 0.0198917500000000, -0.0015650900000000 ] - [ 0.0057320700000000, -0.0015253200000000, -0.0021785400000000 ] - [ -0.0145083300000000, -0.0178830900000000, -0.0018627600000000 ] - [ 0.0064621300000000, -0.0190463700000000, -0.0155833900000000 ] - [ -0.0004792600000000, -0.0010901100000000, -0.0011227200000000 ] - [ 0.0044975600000000, 0.1905064900000000, 0.0006503200000000 ] - [ 0.0004815200000000, 0.0015696700000000, 0.0002563700000000 ] - [ -0.0000104100000000, -0.0055421700000000, 0.0002907600000000 ] - [ -0.0001524400000000, -0.0015203600000000, 0.0000883500000000 ] - [ 0.0110505400000000, 0.0007290300000000, -0.0170366100000000 ] - [ -0.0029273500000000, 0.0007872200000000, -0.0000098800000000 ] - [ 0.0173128800000000, 0.0081850200000000, 0.0088649100000000 ] - [ -0.0048963900000000, 0.0068108800000000, 0.0006099100000000 ] - [ -0.0254860800000000, -0.0031414800000000, 0.0068104500000000 ] - [ 0.0204456300000000, -0.0031624300000000, -0.0045232400000000 ] - [ 0.0014369500000000, -0.0004971000000000, 0.0014689000000000 ] - [ -0.0015298600000000, -0.0029307400000000, -0.0007045300000000 ] - [ -0.0027159700000000, -0.0014031900000000, 0.0016349900000000 ] - [ 0.0018124100000000, -0.0097270200000000, 0.0036287500000000 ] - [ -0.0018924000000000, -0.0012692900000000, 0.0038033200000000 ] - [ 0.0003631800000000, -0.0002078600000000, 0.0004593500000000 ] - [ -0.0023910100000000, -0.0162600000000000, 0.0006770800000000 ] - [ -0.0006039800000000, -0.0015936700000000, 0.0003255400000000 ] - [ 0.0002641900000000, 0.0034163200000000, 0.0002360500000000 ] - [ -0.0001312300000000, 0.0016412700000000, 0.0003474800000000 ] - [ -0.0004895600000000, 0.0031444900000000, 0.0027806200000000 ] - [ 0.0001880900000000, 0.0006894800000000, 0.0003540200000000 ] - [ -0.0004904300000000, -0.0058301100000000, 0.0010722000000000 ] - [ -0.0000069000000000, -0.0011078900000000, 0.0003640000000000 ] - [ 0.0013948200000000, 0.0034530700000000, -0.0036777100000000 ] - [ -0.0003567400000000, 0.0009855900000000, -0.0007820900000000 ] - [ 0.0224101800000000, -0.0595041800000000, 0.0357640000000000 ] - [ -0.0010389800000000, -0.0017590500000000, -0.0002245500000000 ] - [ 0.0001718900000000, 0.0106111100000000, 0.0005571100000000 ] - [ 0.0000687900000000, 0.0022601500000000, 0.0005889200000000 ] - [ -0.0236511600000000, -0.0611547600000000, -0.0275470500000000 ] - [ 0.0002648900000000, -0.0007014300000000, 0.0001795700000000 ] - [ -0.0007422400000000, -0.0154917400000000, -0.0004087500000000 ] - [ -0.0008303300000000, -0.0039627000000000, -0.0004569300000000 ] - [ 0.0015770800000000, 0.0039725600000000, 0.0037375500000000 ] - [ -0.0009018700000000, 0.0010379300000000, 0.0003971500000000 ] - [ -0.0041853800000000, 0.0060921400000000, 0.0023561500000000 ] - [ 0.0028067400000000, 0.0028179800000000, 0.0001522800000000 ] - [ 0.0000391100000000, -0.0078065400000000, -0.0023850200000000 ] - [ -0.0003087900000000, -0.0020539400000000, 0.0002343500000000 ] - [ 0.0035734900000000, 0.0050618800000000, -0.0053748900000000 ] - [ -0.0032717600000000, 0.0024950000000000, 0.0000110000000000 ] - [ -0.0023073300000000, 0.0067821300000000, -0.0056786800000000 ] - [ 0.0017129500000000, 0.0012077600000000, -0.0004668100000000 ] - [ -0.0004450700000000, 0.0024130600000000, -0.0006053600000000 ] - [ -0.0001505900000000, 0.0015830500000000, -0.0001657900000000 ] - [ 0.0001264500000000, -0.0012305200000000, -0.0001220300000000 ] - [ -0.0030906600000000, -0.0007770300000000, -0.0027239300000000 ] - [ 0.0001173000000000, -0.0025492200000000, -0.0017864300000000 ] - [ 0.0037907200000000, -0.0008871800000000, 0.0023136200000000 ] - [ 0.0044360500000000, 0.0031290300000000, 0.0013556300000000 ] - [ -0.0049316300000000, 0.0049642500000000, 0.0020948400000000 ] - [ -0.0046328400000000, 0.0030153000000000, 0.0003849300000000 ] - [ 0.0062741000000000, 0.0052909300000000, -0.0036560700000000 ] - [ 0.0008036200000000, -0.0074877400000000, 0.0021702000000000 ] - [ 0.0088979600000000, -0.0166540200000000, 0.0004396700000000 ] - [ 0.0005381600000000, -0.0007201200000000, -0.0001865800000000 ] - [ -0.0109211200000000, 0.0023028200000000, -0.0124561600000000 ] - [ -0.0007063500000000, -0.0008600200000000, -0.0001760900000000 ] - [ 0.0043440600000000, -0.0012451400000000, -0.0035573200000000 ] - [ -0.0007124300000000, 0.0017635300000000, 0.0005005500000000 ] - [ 0.0000178200000000, 0.0071430500000000, 0.0013261200000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007698500000000, 0.0003157000000000, 0.0175367100000000 ] - [ 0.0005545000000000, -0.0001677400000000, 0.0032398900000000 ] - [ -0.0050810900000000, -0.0138026100000000, 0.0090006700000000 ] - [ 0.0007344000000000, -0.0004692700000000, 0.0009605500000000 ] - [ -0.0045111800000000, -0.0177920500000000, 0.0185515100000000 ] - [ 0.0011083900000000, 0.0004009100000000, 0.0008674300000000 ] - [ -0.0016977100000000, 0.0020543600000000, -0.0085606500000000 ] - [ 0.0004076100000000, -0.0001432900000000, -0.0038169700000000 ] - [ 0.0027873600000000, 0.0023407100000000, 0.0063445500000000 ] - [ -0.0015500900000000, 0.0010376500000000, 0.0056649300000000 ] - [ 0.0020272800000000, -0.0012241800000000, 0.0011382700000000 ] - [ -0.0015504000000000, -0.0003072600000000, 0.0014258600000000 ] - [ -0.0127913400000000, 0.0003891000000000, 0.0074625400000000 ] - [ 0.0171181700000000, -0.0034223700000000, 0.0161775100000000 ] - [ -0.0021140500000000, 0.0007206500000000, -0.0066885300000000 ] - [ 0.0070135500000000, 0.0101968300000000, -0.0139230800000000 ] - [ -0.0023355200000000, 0.0112088500000000, 0.0085432400000000 ] - [ 0.0015059600000000, 0.0000726500000000, 0.0011673900000000 ] - [ -0.0095848400000000, -0.0014441400000000, -0.1524602500000000 ] - [ -0.0001267800000000, -0.0001224000000000, -0.0068553100000000 ] - [ -0.0019886000000000, -0.0001638400000000, 0.0062399100000000 ] - [ 0.0002830500000000, 0.0000392900000000, 0.0032777500000000 ] - [ -0.0097831600000000, 0.0175564100000000, 0.0229443400000000 ] - [ 0.0012032400000000, -0.0002171900000000, 0.0010045900000000 ] - [ 0.0198397100000000, -0.0022335700000000, 0.0098631700000000 ] - [ -0.0097410200000000, -0.0061883600000000, 0.0075313500000000 ] - [ 0.0041371500000000, -0.0046958500000000, -0.0194566400000000 ] - [ 0.0019493900000000, 0.0066487600000000, -0.0194411100000000 ] - [ 0.0000546500000000, 0.0013370600000000, 0.0057145800000000 ] - [ -0.0007175500000000, -0.0008476900000000, 0.0074050600000000 ] - [ -0.0015290900000000, -0.0013427100000000, 0.0006034800000000 ] - [ 0.0033489900000000, -0.0065882100000000, 0.0058520700000000 ] - [ 0.0026186100000000, -0.0006642800000000, -0.0058748900000000 ] - [ -0.0001342600000000, 0.0004632400000000, -0.0015584600000000 ] - [ 0.0024746200000000, 0.0037083300000000, 0.0189487500000000 ] - [ 0.0024041900000000, -0.0010987400000000, 0.0021018400000000 ] - [ 0.0005301300000000, -0.0000451500000000, -0.0024886400000000 ] - [ -0.0005885400000000, -0.0001869400000000, -0.0014455400000000 ] - [ -0.0008067500000000, -0.0025057600000000, -0.0054603800000000 ] - [ -0.0005938000000000, -0.0005054000000000, -0.0013466800000000 ] - [ -0.0006333900000000, 0.0006952100000000, -0.0108702600000000 ] - [ 0.0004885000000000, 0.0000113700000000, -0.0010166200000000 ] - [ 0.0020490400000000, 0.0030301600000000, -0.0050811300000000 ] - [ 0.0001476900000000, 0.0009747100000000, -0.0016421900000000 ] - [ 0.0199495800000000, -0.0382395600000000, 0.0360777900000000 ] - [ 0.0021565700000000, 0.0016732200000000, 0.0001662200000000 ] - [ -0.0002755700000000, 0.0008573000000000, 0.0022493700000000 ] - [ -0.0000309800000000, 0.0000378300000000, 0.0018445000000000 ] - [ 0.0090147500000000, 0.0264295000000000, 0.0248689900000000 ] - [ 0.0029910900000000, -0.0014521800000000, 0.0011639800000000 ] - [ 0.0041454000000000, 0.0017117700000000, 0.0104990400000000 ] - [ -0.0032953300000000, 0.0002097800000000, 0.0035605100000000 ] - [ -0.0007685400000000, -0.0008774400000000, -0.0034881000000000 ] - [ 0.0004840500000000, -0.0002812000000000, -0.0014729200000000 ] - [ 0.0031023900000000, -0.0038599900000000, 0.0047639100000000 ] - [ -0.0031109300000000, -0.0013502800000000, 0.0015653700000000 ] - [ -0.0021009400000000, -0.0033595900000000, -0.0076175200000000 ] - [ 0.0021744100000000, -0.0012710700000000, -0.0031249200000000 ] - [ 0.0011246000000000, 0.0029671100000000, 0.0054512500000000 ] - [ -0.0038188400000000, 0.0016526500000000, 0.0020112600000000 ] - [ -0.0019550600000000, 0.0036619400000000, -0.0060803300000000 ] - [ 0.0010264500000000, 0.0011191400000000, -0.0013464500000000 ] - [ -0.0003099100000000, 0.0001810500000000, -0.0019441500000000 ] - [ -0.0012122200000000, 0.0000633600000000, -0.0016847400000000 ] - [ 0.0023141400000000, 0.0033549300000000, -0.0062175000000000 ] - [ -0.0026095900000000, 0.0001956300000000, -0.0040852700000000 ] - [ 0.0032209000000000, -0.0040735800000000, -0.0067715200000000 ] - [ -0.0026405800000000, -0.0014545900000000, -0.0049744700000000 ] - [ -0.0027567800000000, -0.0014261700000000, -0.0005017700000000 ] - [ 0.0024231600000000, -0.0029255600000000, 0.0010879100000000 ] - [ -0.0034277000000000, 0.0022422700000000, 0.0021469500000000 ] - [ 0.0029281400000000, 0.0029159400000000, 0.0045706800000000 ] - [ -0.0045276500000000, -0.0016359200000000, 0.0054357300000000 ] - [ -0.0246899500000000, -0.0010041900000000, 0.0246711900000000 ] - [ 0.0039029600000000, 0.0023261100000000, 0.0015418300000000 ] - [ -0.0127629700000000, 0.0146396400000000, -0.0000627600000000 ] - [ -0.0006040600000000, 0.0001374600000000, -0.0019335100000000 ] - [ 0.0036332500000000, 0.0026113300000000, -0.0075113500000000 ] - [ -0.0000011000000000, -0.0004512500000000, 0.0011866200000000 ] - [ 0.0001496800000000, -0.0023483300000000, 0.0023735400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0020398000000000, -0.0005435700000000, -0.0177151700000000 ] - [ 0.0007185600000000, -0.0000570900000000, -0.0034878900000000 ] - [ 0.0048738100000000, 0.0142414300000000, -0.0094662800000000 ] - [ -0.0009940400000000, 0.0009849500000000, -0.0014177800000000 ] - [ 0.0048732700000000, 0.0184902100000000, -0.0191686900000000 ] - [ -0.0008631700000000, 0.0001068900000000, -0.0013085700000000 ] - [ 0.0004204000000000, -0.0022812200000000, 0.0083508200000000 ] - [ -0.0016784700000000, -0.0000747200000000, 0.0035812600000000 ] - [ -0.0015020100000000, -0.0020804800000000, -0.0065927300000000 ] - [ 0.0027895400000000, -0.0008127900000000, -0.0059166800000000 ] - [ -0.0022889600000000, 0.0007156000000000, -0.0015956800000000 ] - [ 0.0012998100000000, -0.0002046200000000, -0.0018823600000000 ] - [ 0.0130495000000000, -0.0008891000000000, -0.0079221200000000 ] - [ -0.0170409700000000, 0.0028788300000000, -0.0167352900000000 ] - [ 0.0008459000000000, -0.0004859200000000, 0.0064662900000000 ] - [ -0.0082562200000000, -0.0099194200000000, 0.0137001200000000 ] - [ 0.0037235900000000, -0.0121561100000000, -0.0087067800000000 ] - [ -0.0001685500000000, -0.0010937400000000, -0.0012852200000000 ] - [ 0.0090482800000000, 0.0034555300000000, 0.1538987800000000 ] - [ 0.0004019600000000, 0.0004462700000000, 0.0068129600000000 ] - [ 0.0017335800000000, 0.0004918300000000, -0.0063207000000000 ] - [ -0.0005589500000000, 0.0002855400000000, -0.0033444100000000 ] - [ 0.0085091600000000, -0.0187784600000000, -0.0232253300000000 ] - [ -0.0025468500000000, -0.0008050100000000, -0.0011038800000000 ] - [ -0.0184222100000000, 0.0031762600000000, -0.0099902100000000 ] - [ 0.0110012500000000, 0.0072215300000000, -0.0076881700000000 ] - [ -0.0039467300000000, 0.0043303700000000, 0.0194415200000000 ] - [ -0.0016308200000000, -0.0070334800000000, 0.0194451400000000 ] - [ -0.0003248500000000, -0.0016715200000000, -0.0057876000000000 ] - [ 0.0004276200000000, 0.0005093600000000, -0.0074514600000000 ] - [ 0.0001906000000000, 0.0023655000000000, -0.0007049200000000 ] - [ -0.0047075400000000, 0.0076481600000000, -0.0059751100000000 ] - [ -0.0020651400000000, 0.0018510400000000, 0.0058060000000000 ] - [ 0.0006570600000000, 0.0007485300000000, 0.0015049800000000 ] - [ -0.0032160800000000, -0.0045725900000000, -0.0197032500000000 ] - [ -0.0025038900000000, 0.0010512300000000, -0.0019578500000000 ] - [ 0.0000225700000000, -0.0004714100000000, 0.0027273900000000 ] - [ 0.0011423600000000, -0.0003223300000000, 0.0016817100000000 ] - [ 0.0001020800000000, 0.0029397300000000, 0.0057646000000000 ] - [ -0.0001283100000000, 0.0009364900000000, 0.0016507400000000 ] - [ 0.0006803100000000, -0.0006809900000000, 0.0120721700000000 ] - [ -0.0004457700000000, -0.0000105500000000, 0.0021770300000000 ] - [ -0.0016792300000000, -0.0024885300000000, 0.0041720100000000 ] - [ 0.0002336900000000, -0.0004268100000000, 0.0007295400000000 ] - [ -0.0194035500000000, 0.0371673700000000, -0.0362517800000000 ] - [ -0.0025581800000000, -0.0011376200000000, -0.0010792900000000 ] - [ 0.0002292400000000, -0.0008471900000000, -0.0010867700000000 ] - [ -0.0000082200000000, -0.0000357100000000, -0.0006840800000000 ] - [ -0.0080304300000000, -0.0253320900000000, -0.0245603900000000 ] - [ -0.0022854300000000, 0.0018919400000000, -0.0008623300000000 ] - [ -0.0038294500000000, -0.0020708700000000, -0.0111753000000000 ] - [ 0.0027604300000000, -0.0007190200000000, -0.0033477700000000 ] - [ 0.0008554700000000, 0.0008270100000000, 0.0036602600000000 ] - [ -0.0003850300000000, 0.0002313700000000, 0.0016303800000000 ] - [ -0.0036406500000000, 0.0050934300000000, -0.0048457300000000 ] - [ 0.0025792000000000, 0.0025651400000000, -0.0016284300000000 ] - [ 0.0025839600000000, 0.0021365200000000, 0.0075448400000000 ] - [ -0.0016472500000000, 0.0000647300000000, 0.0030874900000000 ] - [ -0.0012330900000000, -0.0029317800000000, -0.0053255000000000 ] - [ 0.0037487400000000, -0.0016161200000000, -0.0018702500000000 ] - [ 0.0025140100000000, -0.0031653600000000, 0.0063568700000000 ] - [ -0.0004775700000000, -0.0006116100000000, 0.0015800600000000 ] - [ -0.0004105300000000, -0.0006054100000000, 0.0022510300000000 ] - [ 0.0004972200000000, -0.0005057300000000, 0.0019965700000000 ] - [ -0.0022795000000000, -0.0033555200000000, 0.0073535100000000 ] - [ 0.0026692700000000, -0.0001954200000000, 0.0052491200000000 ] - [ -0.0028608800000000, 0.0035180000000000, 0.0058578000000000 ] - [ 0.0030132500000000, 0.0009184800000000, 0.0040496700000000 ] - [ 0.0024010700000000, 0.0008872300000000, -0.0004007700000000 ] - [ -0.0028030100000000, 0.0023765100000000, -0.0019941100000000 ] - [ 0.0033958000000000, -0.0022514300000000, -0.0009888800000000 ] - [ -0.0029664300000000, -0.0029309800000000, -0.0033939900000000 ] - [ 0.0052534000000000, 0.0011987400000000, -0.0051247900000000 ] - [ 0.0247369700000000, 0.0006267400000000, -0.0243720100000000 ] - [ -0.0044481600000000, -0.0018227300000000, -0.0013246500000000 ] - [ 0.0122257900000000, -0.0141253400000000, 0.0001241600000000 ] - [ 0.0006915200000000, -0.0000872900000000, 0.0020924400000000 ] - [ -0.0034982300000000, -0.0025232400000000, 0.0076485100000000 ] - [ -0.0005269800000000, -0.0007666500000000, -0.0012503400000000 ] - [ -0.0006786700000000, 0.0011190500000000, -0.0024445100000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0493823100000000, -0.0461417400000000, 0.0135993300000000 ] - [ -0.0083979500000000, -0.0006947100000000, 0.0015013300000000 ] - [ 0.0025414100000000, 0.0003198700000000, -0.0007166200000000 ] - [ -0.0024501500000000, 0.0003841400000000, 0.0000216900000000 ] - [ 0.0017176400000000, -0.0001491800000000, -0.0019102200000000 ] - [ -0.0044666700000000, 0.0003098500000000, 0.0021765000000000 ] - [ 0.0005562700000000, -0.0008001400000000, 0.0005451100000000 ] - [ -0.0018777700000000, 0.0003533500000000, -0.0005372100000000 ] - [ -0.0102153000000000, -0.0016673400000000, -0.0036425700000000 ] - [ 0.1311019700000000, -0.0085526100000000, -0.0384871100000000 ] - [ -0.0037626600000000, -0.0036875600000000, 0.0029166800000000 ] - [ 0.0024293800000000, 0.0039778300000000, -0.0023886200000000 ] - [ -0.0026184300000000, 0.0003279800000000, -0.0006718600000000 ] - [ 0.0045822500000000, -0.0030805400000000, 0.0021215900000000 ] - [ -0.0018136000000000, 0.0001284600000000, 0.0000462400000000 ] - [ 0.0005972300000000, 0.0002459600000000, -0.0002427600000000 ] - [ 0.0229434500000000, 0.0052411100000000, -0.0112656300000000 ] - [ -0.0058726900000000, -0.0005650200000000, -0.0026794300000000 ] - [ 0.0048543200000000, 0.0023183100000000, 0.0022945700000000 ] - [ -0.0029612600000000, 0.0000706300000000, -0.0004303600000000 ] - [ 0.0030001400000000, -0.0037333800000000, -0.0034164900000000 ] - [ -0.0034677400000000, 0.0032228700000000, 0.0027972900000000 ] - [ 0.0000758100000000, 0.0006258500000000, -0.0005594900000000 ] - [ -0.0020100800000000, -0.0012391200000000, 0.0004728900000000 ] - [ -0.0036991000000000, 0.0055238800000000, 0.0049601200000000 ] - [ 0.0037751100000000, -0.0061198200000000, -0.0051205900000000 ] - [ -0.0041011900000000, -0.0007295500000000, 0.0018727100000000 ] - [ 0.0009460200000000, -0.0003982900000000, -0.0023926800000000 ] - [ -0.0026833800000000, 0.0002808100000000, -0.0003082600000000 ] - [ 0.0026600800000000, -0.0004423400000000, -0.0004408800000000 ] - [ -0.0034661600000000, 0.0001074300000000, -0.0004862300000000 ] - [ 0.0034989500000000, 0.0029300500000000, 0.0023328100000000 ] - [ -0.2430271800000000, 0.0533917500000000, 0.0422839100000000 ] - [ 0.0060043400000000, 0.0005084700000000, -0.0005670400000000 ] - [ -0.0015730400000000, -0.0001841700000000, 0.0009328900000000 ] - [ 0.0011784400000000, 0.0000219600000000, -0.0001695400000000 ] - [ -0.0039781300000000, 0.0004005500000000, 0.0002142300000000 ] - [ 0.0043285100000000, -0.0009154500000000, 0.0006324800000000 ] - [ -0.0014856100000000, 0.0001398100000000, 0.0001160900000000 ] - [ 0.0008311500000000, 0.0001295100000000, 0.0002482500000000 ] - [ -0.0048692300000000, -0.0024379800000000, 0.0050373300000000 ] - [ 0.0025035300000000, 0.0003207400000000, -0.0005204200000000 ] - [ -0.0037715800000000, 0.0019880700000000, 0.0029908900000000 ] - [ 0.0026678000000000, -0.0000790400000000, -0.0013703000000000 ] - [ -0.0016527800000000, -0.0010418300000000, -0.0016615500000000 ] - [ 0.0013203700000000, 0.0010661100000000, 0.0007998200000000 ] - [ -0.0009804500000000, 0.0011192000000000, -0.0005567800000000 ] - [ 0.0009604400000000, -0.0007175800000000, 0.0017159000000000 ] - [ 0.0048090800000000, -0.0009742500000000, -0.0092181500000000 ] - [ 0.0018699400000000, 0.0005239900000000, 0.0014563900000000 ] - [ -0.0002422500000000, -0.0010555100000000, -0.0009394700000000 ] - [ 0.0005635700000000, 0.0006411400000000, -0.0010510300000000 ] - [ 0.0125506700000000, 0.0109376100000000, -0.0002435600000000 ] - [ 0.0108338500000000, -0.0079681600000000, 0.0012131900000000 ] - [ -0.0002688600000000, 0.0006055700000000, -0.0001394500000000 ] - [ -0.0002131800000000, 0.0005834300000000, -0.0000374700000000 ] - [ 0.0191310900000000, -0.0126672000000000, -0.0024336800000000 ] - [ 0.0188826700000000, 0.0107327700000000, -0.0003882700000000 ] - [ 0.0002092300000000, 0.0008641000000000, -0.0008175400000000 ] - [ 0.0003320600000000, -0.0007271500000000, -0.0009836300000000 ] - [ 0.0006391900000000, 0.0005599200000000, 0.0000964000000000 ] - [ -0.0003268800000000, -0.0000606500000000, 0.0003650900000000 ] - [ 0.0008959100000000, 0.0005355200000000, 0.0013747900000000 ] - [ -0.0013951700000000, -0.0015769500000000, -0.0006822600000000 ] - [ 0.0017538300000000, 0.0003592400000000, 0.0028643500000000 ] - [ 0.0046983000000000, -0.0002519700000000, -0.0102352600000000 ] - [ 0.0010799400000000, -0.0008331700000000, 0.0002851600000000 ] - [ -0.0006608300000000, 0.0006356500000000, -0.0012650100000000 ] - [ 0.0021356300000000, -0.0000768900000000, -0.0009191100000000 ] - [ -0.0035675600000000, -0.0032635400000000, 0.0044449900000000 ] - [ 0.0011883400000000, -0.0001416300000000, 0.0004716200000000 ] - [ -0.0012249500000000, -0.0000980600000000, 0.0006273000000000 ] - [ 0.0030386100000000, -0.0005134100000000, -0.0010243500000000 ] - [ -0.0029975400000000, 0.0013401200000000, 0.0038937400000000 ] - [ 0.0015665600000000, 0.0001664200000000, -0.0002392900000000 ] - [ -0.0029696000000000, 0.0005854400000000, -0.0001495600000000 ] - [ 0.0046778600000000, -0.0003670400000000, 0.0004048300000000 ] - [ -0.0055227300000000, 0.0006384900000000, 0.0009013600000000 ] - [ 0.0008036400000000, -0.0006907200000000, 0.0000012900000000 ] - [ -0.0015252100000000, -0.0005202700000000, 0.0002786100000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0480278100000000, 0.0445347400000000, -0.0133392500000000 ] - [ 0.0096909700000000, 0.0004664700000000, -0.0017653900000000 ] - [ -0.0027575100000000, 0.0001907500000000, 0.0002516300000000 ] - [ 0.0021900700000000, 0.0001333200000000, -0.0004538800000000 ] - [ -0.0014369800000000, 0.0006679400000000, 0.0014737900000000 ] - [ 0.0047246000000000, 0.0001959800000000, -0.0026384700000000 ] - [ -0.0018145300000000, 0.0005744900000000, -0.0007923500000000 ] - [ 0.0006025800000000, -0.0005814900000000, 0.0002856300000000 ] - [ 0.0114409800000000, 0.0018763100000000, 0.0033834700000000 ] - [ -0.1382042300000000, 0.0097017700000000, 0.0415677700000000 ] - [ 0.0035231700000000, 0.0031707700000000, -0.0033438600000000 ] - [ -0.0027350200000000, -0.0044974000000000, 0.0019917100000000 ] - [ 0.0028850200000000, -0.0008358000000000, 0.0002174200000000 ] - [ -0.0043765100000000, 0.0025852900000000, -0.0025825600000000 ] - [ 0.0005557500000000, 0.0001022500000000, -0.0002899400000000 ] - [ -0.0018772500000000, -0.0000232700000000, -0.0000130400000000 ] - [ -0.0215271900000000, -0.0057908300000000, 0.0106629900000000 ] - [ 0.0072357200000000, -0.0004600000000000, 0.0026125100000000 ] - [ -0.0045589600000000, -0.0020004000000000, -0.0023741400000000 ] - [ 0.0032280200000000, 0.0002562700000000, 0.0003681400000000 ] - [ -0.0032270900000000, 0.0040597700000000, 0.0033343600000000 ] - [ 0.0032008900000000, -0.0029183300000000, -0.0028889500000000 ] - [ -0.0013916100000000, -0.0016634200000000, 0.0004696400000000 ] - [ 0.0006549800000000, 0.0002236300000000, -0.0005837300000000 ] - [ 0.0050517100000000, -0.0044828600000000, -0.0050240500000000 ] - [ -0.0025117700000000, 0.0071658500000000, 0.0050581300000000 ] - [ 0.0043955500000000, 0.0004090300000000, -0.0019410000000000 ] - [ -0.0007197300000000, 0.0000593200000000, 0.0022971100000000 ] - [ 0.0024222500000000, -0.0005979900000000, 0.0002246000000000 ] - [ -0.0029788500000000, 0.0001135300000000, 0.0004011200000000 ] - [ 0.0021313600000000, 0.0009083800000000, 0.0003764400000000 ] - [ -0.0048850000000000, -0.0019215600000000, -0.0024510500000000 ] - [ 0.2518269200000000, -0.0520865000000000, -0.0456824200000000 ] - [ -0.0054818300000000, 0.0007198400000000, 0.0005015000000000 ] - [ 0.0014896100000000, 0.0001420900000000, -0.0007890900000000 ] - [ -0.0012675200000000, -0.0000732400000000, 0.0003176500000000 ] - [ 0.0045306700000000, -0.0009575800000000, 0.0000041400000000 ] - [ -0.0037844100000000, 0.0004095400000000, -0.0004081300000000 ] - [ 0.0007568300000000, 0.0003060800000000, 0.0001852700000000 ] - [ -0.0015517900000000, 0.0002998500000000, 0.0000602900000000 ] - [ 0.0048717500000000, 0.0024963100000000, -0.0039649200000000 ] - [ -0.0024633200000000, -0.0003249500000000, 0.0016979000000000 ] - [ 0.0041105200000000, -0.0014704600000000, -0.0039399100000000 ] - [ -0.0023070000000000, 0.0006339000000000, 0.0004650300000000 ] - [ 0.0012646300000000, 0.0015899800000000, 0.0007389200000000 ] - [ -0.0016935600000000, -0.0005217000000000, -0.0017330700000000 ] - [ 0.0009145400000000, -0.0011304000000000, 0.0017167600000000 ] - [ -0.0009948800000000, 0.0007174500000000, -0.0005697100000000 ] - [ -0.0041004400000000, 0.0013965800000000, 0.0094645200000000 ] - [ -0.0011468300000000, -0.0000913900000000, -0.0011648100000000 ] - [ -0.0003276300000000, 0.0005353800000000, 0.0011633100000000 ] - [ -0.0011105500000000, -0.0011637700000000, 0.0012900200000000 ] - [ -0.0123192600000000, -0.0108347400000000, 0.0003759300000000 ] - [ -0.0108638600000000, 0.0080303100000000, -0.0010816600000000 ] - [ -0.0002707500000000, 0.0006111800000000, 0.0000777300000000 ] - [ -0.0003092700000000, 0.0006334300000000, -0.0000179100000000 ] - [ -0.0183510800000000, 0.0112346100000000, 0.0023437000000000 ] - [ -0.0186052400000000, -0.0121424700000000, 0.0003253600000000 ] - [ -0.0003061600000000, -0.0008131200000000, 0.0009650600000000 ] - [ -0.0004059400000000, 0.0007842100000000, 0.0011440700000000 ] - [ -0.0001016000000000, -0.0000413500000000, 0.0001311400000000 ] - [ 0.0009086100000000, 0.0005818900000000, -0.0001371700000000 ] - [ -0.0016055400000000, -0.0009649300000000, -0.0010575100000000 ] - [ 0.0006971100000000, 0.0011555600000000, 0.0009956400000000 ] - [ -0.0017149200000000, -0.0003569700000000, -0.0016877700000000 ] - [ -0.0046706400000000, 0.0002618400000000, 0.0115072900000000 ] - [ -0.0007209500000000, 0.0002777100000000, -0.0011934300000000 ] - [ 0.0010499400000000, -0.0011928400000000, 0.0003532300000000 ] - [ -0.0025113100000000, -0.0004772500000000, -0.0000062100000000 ] - [ 0.0032917900000000, 0.0026779800000000, -0.0053174400000000 ] - [ -0.0012432900000000, 0.0001449700000000, 0.0006835000000000 ] - [ 0.0011871500000000, 0.0000934400000000, 0.0005368100000000 ] - [ -0.0023234000000000, 0.0000836900000000, 0.0013194100000000 ] - [ 0.0037600700000000, -0.0017506500000000, -0.0035481300000000 ] - [ -0.0021256800000000, 0.0003498100000000, 0.0004747400000000 ] - [ 0.0024264600000000, -0.0000662100000000, 0.0003831000000000 ] - [ -0.0045983800000000, 0.0003969600000000, -0.0002573000000000 ] - [ 0.0056297300000000, -0.0004946300000000, -0.0007577200000000 ] - [ -0.0013393200000000, -0.0005300800000000, -0.0000654000000000 ] - [ 0.0009965100000000, -0.0007018400000000, -0.0003370900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0393496000000000, 0.0916715200000000, -0.0303728500000000 ] - [ -0.0019297900000000, 0.0004570700000000, 0.0011109900000000 ] - [ 0.0006338000000000, -0.0081805800000000, -0.0012628900000000 ] - [ -0.0002383700000000, -0.0020635000000000, -0.0005789700000000 ] - [ 0.0007160600000000, 0.0061651200000000, 0.0012361800000000 ] - [ 0.0001199700000000, 0.0014704300000000, 0.0002471000000000 ] - [ -0.0016155100000000, -0.0011070700000000, 0.0007950600000000 ] - [ 0.0000096900000000, -0.0008201400000000, 0.0007796300000000 ] - [ 0.0009192600000000, 0.0080169800000000, -0.0004012700000000 ] - [ -0.0140850500000000, 0.0225409800000000, 0.0009515400000000 ] - [ -0.0015629500000000, -0.0030870000000000, 0.0016250500000000 ] - [ 0.0039075000000000, -0.0073353900000000, 0.0004999800000000 ] - [ 0.0006390100000000, 0.0003123100000000, 0.0003097100000000 ] - [ -0.0032588400000000, 0.0010432800000000, 0.0029425000000000 ] - [ -0.0004915700000000, -0.0006959400000000, 0.0000131600000000 ] - [ -0.0007611800000000, -0.0022884300000000, 0.0001187300000000 ] - [ 0.0076792800000000, 0.0243468900000000, -0.0175687400000000 ] - [ 0.0029141700000000, 0.0015725100000000, 0.0011235300000000 ] - [ 0.0018027500000000, 0.0020339900000000, -0.0012980800000000 ] - [ 0.0000583400000000, 0.0009843700000000, -0.0001745500000000 ] - [ -0.0031751100000000, -0.0052994900000000, -0.0045291500000000 ] - [ 0.0011812100000000, -0.0020469700000000, -0.0020014900000000 ] - [ 0.0012484500000000, -0.0045782300000000, 0.0020462200000000 ] - [ -0.0013910200000000, -0.0014334400000000, 0.0006585100000000 ] - [ 0.0026897200000000, -0.0024833300000000, -0.0027713000000000 ] - [ -0.0046051300000000, -0.0046958200000000, -0.0060037700000000 ] - [ -0.0005647300000000, 0.0012868600000000, 0.0006306300000000 ] - [ 0.0013031700000000, 0.0070348500000000, 0.0027037700000000 ] - [ -0.0000085900000000, -0.0025376200000000, -0.0001962600000000 ] - [ -0.0015022200000000, -0.0079087700000000, 0.0016680500000000 ] - [ -0.0008376300000000, 0.0012114200000000, -0.0001460400000000 ] - [ 0.0008532800000000, 0.0014059500000000, -0.0014935600000000 ] - [ 0.0505564300000000, -0.1810463300000000, 0.0631880000000000 ] - [ 0.0001625600000000, -0.0020649600000000, 0.0005771800000000 ] - [ 0.0003548100000000, 0.0012726100000000, -0.0009962900000000 ] - [ -0.0001714200000000, 0.0002362900000000, -0.0000402500000000 ] - [ 0.0008137300000000, 0.0172146900000000, 0.0000561700000000 ] - [ -0.0001388200000000, 0.0014846100000000, 0.0001790100000000 ] - [ -0.0006994600000000, 0.0036859400000000, 0.0005289300000000 ] - [ -0.0003362400000000, 0.0012077500000000, 0.0003533900000000 ] - [ -0.0040889800000000, 0.0040747100000000, -0.0125796300000000 ] - [ 0.0004364200000000, -0.0003739000000000, -0.0001345900000000 ] - [ 0.0022673900000000, 0.0006778100000000, 0.0069341800000000 ] - [ -0.0002428600000000, -0.0002829700000000, 0.0000520200000000 ] - [ -0.0010065300000000, 0.0011723700000000, 0.0007757200000000 ] - [ 0.0003051100000000, 0.0010429300000000, 0.0001507100000000 ] - [ 0.0011574800000000, 0.0015897800000000, -0.0006341700000000 ] - [ -0.0012025900000000, 0.0014659100000000, 0.0000806100000000 ] - [ 0.0020073400000000, -0.0033056100000000, -0.0018078500000000 ] - [ -0.0001429900000000, -0.0016825000000000, -0.0002636300000000 ] - [ -0.0014179000000000, -0.0013975600000000, -0.0018004600000000 ] - [ 0.0001214700000000, -0.0009777100000000, 0.0000826200000000 ] - [ 0.0107248500000000, 0.0029054500000000, 0.0007864000000000 ] - [ -0.0095365600000000, 0.0022980800000000, 0.0000709200000000 ] - [ -0.0002635800000000, 0.0016020800000000, -0.0003942000000000 ] - [ -0.0002361700000000, 0.0016472800000000, -0.0004339700000000 ] - [ -0.0111456400000000, 0.0007377200000000, 0.0008352000000000 ] - [ 0.0122047900000000, 0.0007447100000000, -0.0000167600000000 ] - [ 0.0007250600000000, -0.0005476000000000, 0.0001415500000000 ] - [ -0.0006063500000000, -0.0006818600000000, -0.0012333000000000 ] - [ 0.0005235200000000, 0.0033704000000000, 0.0000997600000000 ] - [ 0.0010128300000000, 0.0037046000000000, 0.0002742800000000 ] - [ 0.0001189900000000, 0.0007321100000000, 0.0008614800000000 ] - [ -0.0009643800000000, 0.0010312200000000, 0.0009933200000000 ] - [ -0.0003141500000000, -0.0018572500000000, 0.0002773600000000 ] - [ 0.0007155700000000, -0.0037828200000000, 0.0001955200000000 ] - [ -0.0006812700000000, 0.0006483900000000, -0.0008310000000000 ] - [ 0.0017448800000000, 0.0007755800000000, -0.0017268600000000 ] - [ 0.0004329000000000, -0.0008355600000000, -0.0011073000000000 ] - [ -0.0071638000000000, 0.0043511700000000, -0.0133943500000000 ] - [ -0.0000874700000000, 0.0009648200000000, 0.0005025900000000 ] - [ 0.0000593000000000, 0.0035275000000000, 0.0009881400000000 ] - [ -0.0001357900000000, -0.0009335900000000, 0.0008825500000000 ] - [ 0.0019622800000000, -0.0013688800000000, 0.0062027500000000 ] - [ -0.0004183700000000, -0.0004083400000000, 0.0000004500000000 ] - [ 0.0001331100000000, -0.0022087600000000, -0.0007810700000000 ] - [ 0.0000470800000000, 0.0016315300000000, 0.0002361100000000 ] - [ 0.0016376500000000, 0.0225433800000000, 0.0016464300000000 ] - [ -0.0003469500000000, -0.0002918900000000, -0.0000892100000000 ] - [ -0.0001756400000000, 0.0007138500000000, -0.0003498600000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0439131700000000, -0.0967938200000000, 0.0324035800000000 ] - [ 0.0031697600000000, -0.0006960600000000, -0.0013408800000000 ] - [ -0.0009319300000000, 0.0087029200000000, 0.0008687900000000 ] - [ -0.0000149100000000, 0.0025636800000000, 0.0001442600000000 ] - [ -0.0004515700000000, -0.0056737100000000, -0.0016741600000000 ] - [ 0.0001151600000000, -0.0009658000000000, -0.0006750300000000 ] - [ 0.0003556600000000, 0.0008800000000000, -0.0010235100000000 ] - [ -0.0012686300000000, 0.0005882900000000, -0.0010103200000000 ] - [ 0.0003477600000000, -0.0077806600000000, 0.0001659900000000 ] - [ 0.0161190700000000, -0.0225471300000000, -0.0014554500000000 ] - [ 0.0013035800000000, 0.0025910300000000, -0.0020620700000000 ] - [ -0.0041386000000000, 0.0068476900000000, -0.0009087100000000 ] - [ -0.0003803600000000, -0.0008204900000000, -0.0007528500000000 ] - [ 0.0035297500000000, -0.0015752500000000, -0.0033876600000000 ] - [ -0.0007709400000000, 0.0009331300000000, -0.0002420100000000 ] - [ -0.0005019400000000, 0.0025240800000000, -0.0003436000000000 ] - [ -0.0055457200000000, -0.0245825800000000, 0.0161903400000000 ] - [ -0.0015743000000000, -0.0025903400000000, -0.0012240000000000 ] - [ -0.0015337200000000, -0.0017380600000000, 0.0012321300000000 ] - [ 0.0002073700000000, -0.0006600500000000, 0.0001124100000000 ] - [ 0.0028761500000000, 0.0056437000000000, 0.0044262800000000 ] - [ -0.0014496300000000, 0.0023836500000000, 0.0019228900000000 ] - [ -0.0025976000000000, 0.0035422600000000, -0.0021589000000000 ] - [ 0.0000520400000000, 0.0004040200000000, -0.0007633700000000 ] - [ -0.0013569400000000, 0.0034971900000000, 0.0026693100000000 ] - [ 0.0060074100000000, 0.0056853700000000, 0.0059430800000000 ] - [ 0.0008568500000000, -0.0016100700000000, -0.0007003500000000 ] - [ -0.0010451600000000, -0.0073547500000000, -0.0027846000000000 ] - [ -0.0002661400000000, 0.0022096400000000, 0.0001246300000000 ] - [ 0.0012712900000000, 0.0076030000000000, -0.0017906800000000 ] - [ -0.0005056700000000, -0.0001834500000000, 0.0000422100000000 ] - [ -0.0021951800000000, -0.0003551300000000, 0.0014015600000000 ] - [ -0.0549525900000000, 0.1866784500000000, -0.0639309800000000 ] - [ 0.0003737500000000, 0.0032884700000000, -0.0006430800000000 ] - [ -0.0004454000000000, -0.0013145000000000, 0.0011499400000000 ] - [ 0.0000805200000000, -0.0002821300000000, 0.0001881500000000 ] - [ -0.0002606200000000, -0.0175226200000000, 0.0001630800000000 ] - [ 0.0006868600000000, -0.0019980800000000, 0.0000444500000000 ] - [ -0.0000028700000000, -0.0032586200000000, -0.0001963600000000 ] - [ -0.0003856200000000, -0.0007751200000000, -0.0000479100000000 ] - [ 0.0041699900000000, -0.0040532400000000, 0.0138195800000000 ] - [ -0.0003856100000000, 0.0003711200000000, 0.0012916800000000 ] - [ -0.0018943900000000, -0.0001577200000000, -0.0078244500000000 ] - [ 0.0006222000000000, 0.0008242200000000, -0.0009715100000000 ] - [ 0.0006361200000000, -0.0006140600000000, -0.0017180300000000 ] - [ -0.0006779600000000, -0.0004828400000000, -0.0010776400000000 ] - [ -0.0012014000000000, -0.0016100900000000, 0.0017827600000000 ] - [ 0.0011550100000000, -0.0014743300000000, 0.0010710100000000 ] - [ -0.0013230400000000, 0.0037454800000000, 0.0021430000000000 ] - [ 0.0008589800000000, 0.0021062600000000, 0.0005672800000000 ] - [ 0.0008647800000000, 0.0008894100000000, 0.0020389000000000 ] - [ -0.0006705300000000, 0.0004722100000000, 0.0001357600000000 ] - [ -0.0105467500000000, -0.0029566400000000, -0.0006189100000000 ] - [ 0.0095754000000000, -0.0023586600000000, 0.0000741500000000 ] - [ -0.0002677100000000, -0.0003768200000000, 0.0003270100000000 ] - [ -0.0002969700000000, -0.0004233700000000, 0.0003670800000000 ] - [ 0.0117329200000000, -0.0019379400000000, -0.0008922700000000 ] - [ -0.0117026000000000, -0.0019259300000000, -0.0000721500000000 ] - [ -0.0008153400000000, 0.0005863400000000, 0.0000146600000000 ] - [ 0.0005172200000000, 0.0007220100000000, 0.0013684700000000 ] - [ 0.0000463500000000, -0.0028591200000000, 0.0001257200000000 ] - [ -0.0004943500000000, -0.0032001500000000, -0.0000584400000000 ] - [ -0.0008327900000000, -0.0011684400000000, -0.0005509000000000 ] - [ 0.0002462100000000, -0.0014741200000000, -0.0006747000000000 ] - [ 0.0003604700000000, 0.0018631400000000, 0.0008836100000000 ] - [ -0.0006077100000000, 0.0037955100000000, 0.0008943500000000 ] - [ 0.0010603000000000, -0.0011976800000000, -0.0000887500000000 ] - [ -0.0013783700000000, -0.0013195300000000, 0.0008164400000000 ] - [ -0.0008145800000000, 0.0002737600000000, 0.0001742200000000 ] - [ 0.0067273400000000, -0.0049012500000000, 0.0123519600000000 ] - [ 0.0000434600000000, -0.0009601500000000, 0.0006490300000000 ] - [ -0.0001139400000000, -0.0035304000000000, 0.0001400200000000 ] - [ 0.0008512900000000, 0.0005165200000000, -0.0005872100000000 ] - [ -0.0012495600000000, 0.0009690800000000, -0.0059058900000000 ] - [ -0.0001345700000000, 0.0009223500000000, 0.0002305600000000 ] - [ -0.0006855000000000, 0.0027266200000000, 0.0010045600000000 ] - [ 0.0000488800000000, -0.0015791700000000, -0.0000875300000000 ] - [ -0.0015677400000000, -0.0228195800000000, -0.0015116200000000 ] - [ -0.0001869700000000, -0.0009391900000000, 0.0000185800000000 ] - [ -0.0003587000000000, -0.0019517500000000, 0.0002730300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0116151300000000, -0.0290102100000000, 0.0278242900000000 ] - [ 0.0020822600000000, 0.0001121200000000, 0.0005263300000000 ] - [ -0.0002417700000000, 0.0016403300000000, 0.0010635000000000 ] - [ -0.0001278500000000, 0.0007835600000000, 0.0005711700000000 ] - [ -0.0038000900000000, -0.0011574300000000, -0.0066922900000000 ] - [ 0.0042136000000000, -0.0000427900000000, -0.0033932700000000 ] - [ -0.0004436400000000, 0.0006828000000000, -0.0029879600000000 ] - [ -0.0009827600000000, 0.0001147700000000, -0.0016477000000000 ] - [ -0.0000158300000000, -0.0013800800000000, 0.0025302100000000 ] - [ -0.0370143700000000, -0.0011406200000000, 0.0288381100000000 ] - [ 0.0009797800000000, 0.0008985300000000, -0.0000341200000000 ] - [ -0.0032195600000000, 0.0039936400000000, 0.0040884400000000 ] - [ -0.0000484800000000, -0.0002619000000000, -0.0013292600000000 ] - [ 0.0028248300000000, 0.0024371800000000, -0.0071573000000000 ] - [ -0.0005149400000000, 0.0002813500000000, -0.0009935300000000 ] - [ -0.0004729300000000, 0.0005585500000000, -0.0021713800000000 ] - [ -0.0099714500000000, -0.0151731900000000, 0.0287333500000000 ] - [ 0.0006360300000000, -0.0006941300000000, 0.0013170500000000 ] - [ 0.0008363500000000, -0.0036645000000000, -0.0058680700000000 ] - [ 0.0002870200000000, -0.0003325600000000, -0.0015698100000000 ] - [ -0.0025407200000000, -0.0022138800000000, 0.0047807900000000 ] - [ 0.0006603700000000, -0.0000143100000000, 0.0015715600000000 ] - [ -0.0035302900000000, 0.0039203200000000, -0.0036534000000000 ] - [ 0.0001936800000000, 0.0000081000000000, -0.0011471800000000 ] - [ 0.0013678800000000, 0.0004277300000000, 0.0013040300000000 ] - [ -0.0016451000000000, -0.0015147100000000, 0.0039940900000000 ] - [ 0.0043453100000000, 0.0000918600000000, -0.0031448100000000 ] - [ -0.0036665900000000, -0.0025018400000000, -0.0076127600000000 ] - [ -0.0000669200000000, 0.0003745000000000, 0.0011902600000000 ] - [ -0.0004175500000000, 0.0011881600000000, 0.0023886200000000 ] - [ -0.0005086200000000, 0.0000411100000000, -0.0011095400000000 ] - [ 0.0008248700000000, -0.0031628900000000, -0.0056285000000000 ] - [ 0.0438098600000000, 0.0635180800000000, -0.1205517900000000 ] - [ -0.0002660800000000, 0.0012184500000000, -0.0006545100000000 ] - [ -0.0011171500000000, -0.0008104400000000, 0.0038006000000000 ] - [ -0.0001516300000000, -0.0001408000000000, 0.0006939100000000 ] - [ 0.0005044400000000, -0.0036980400000000, -0.0032589800000000 ] - [ -0.0000130100000000, -0.0006311100000000, -0.0005509900000000 ] - [ -0.0004416300000000, -0.0007725400000000, -0.0008632600000000 ] - [ -0.0006699700000000, 0.0000123900000000, -0.0001304700000000 ] - [ 0.0066579600000000, -0.0115835600000000, 0.0168459400000000 ] - [ -0.0007391900000000, -0.0004013800000000, 0.0007458400000000 ] - [ 0.0038984300000000, 0.0070356700000000, 0.0083061600000000 ] - [ -0.0007599500000000, 0.0009986400000000, -0.0003702800000000 ] - [ -0.0006901200000000, 0.0011959500000000, -0.0008476900000000 ] - [ 0.0002510100000000, 0.0003613100000000, -0.0008269400000000 ] - [ -0.0011439800000000, -0.0017597500000000, 0.0010014200000000 ] - [ 0.0013279100000000, -0.0007273700000000, 0.0003266500000000 ] - [ -0.0088974000000000, 0.0018671400000000, 0.0100878200000000 ] - [ 0.0016878100000000, 0.0007823500000000, 0.0004727900000000 ] - [ 0.0008389800000000, 0.0011858500000000, 0.0041436900000000 ] - [ -0.0008445500000000, -0.0008501800000000, 0.0029409200000000 ] - [ -0.0036202100000000, -0.0012903400000000, -0.0036454100000000 ] - [ 0.0009330500000000, 0.0000544000000000, -0.0035902500000000 ] - [ -0.0001525500000000, 0.0002448000000000, 0.0007351800000000 ] - [ -0.0002607200000000, 0.0002078700000000, 0.0008024900000000 ] - [ -0.0001112600000000, -0.0006276600000000, -0.0042407200000000 ] - [ -0.0020791300000000, -0.0014532400000000, -0.0042584500000000 ] - [ 0.0004395000000000, -0.0007233100000000, 0.0029700600000000 ] - [ 0.0000731800000000, 0.0010530400000000, 0.0032042200000000 ] - [ -0.0000529400000000, -0.0003360300000000, -0.0007533100000000 ] - [ 0.0003806600000000, -0.0001975000000000, -0.0008115000000000 ] - [ 0.0000814000000000, -0.0001326800000000, -0.0005405900000000 ] - [ -0.0011542700000000, 0.0010194200000000, -0.0005644200000000 ] - [ 0.0014180700000000, 0.0003785600000000, 0.0006440000000000 ] - [ -0.0098801900000000, 0.0008192400000000, 0.0108295900000000 ] - [ 0.0013194600000000, -0.0007551900000000, -0.0005302200000000 ] - [ -0.0011248900000000, -0.0017180600000000, -0.0000386400000000 ] - [ -0.0009985700000000, -0.0005927800000000, -0.0006078900000000 ] - [ 0.0084008700000000, -0.0103476900000000, 0.0111053400000000 ] - [ -0.0001999300000000, -0.0001575900000000, 0.0006190800000000 ] - [ -0.0001130800000000, -0.0010334700000000, 0.0003636800000000 ] - [ -0.0005142400000000, 0.0005441900000000, 0.0002267900000000 ] - [ 0.0035883100000000, 0.0050677500000000, 0.0078521700000000 ] - [ -0.0003309900000000, 0.0003170700000000, 0.0009867300000000 ] - [ -0.0006649200000000, 0.0003142500000000, 0.0053060400000000 ] - [ -0.0002190900000000, -0.0002394600000000, -0.0004861500000000 ] - [ 0.0008361800000000, -0.0016588500000000, -0.0043484400000000 ] - [ -0.0003005500000000, -0.0005551800000000, 0.0004569300000000 ] - [ -0.0005725300000000, -0.0002918000000000, 0.0024219700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0101573400000000, 0.0284761300000000, -0.0283773000000000 ] - [ -0.0008381500000000, -0.0003422600000000, -0.0007534900000000 ] - [ 0.0000006200000000, -0.0011376300000000, -0.0015384600000000 ] - [ -0.0001266700000000, -0.0002744300000000, -0.0010264400000000 ] - [ 0.0040446500000000, 0.0016583100000000, 0.0062487000000000 ] - [ -0.0039417300000000, 0.0005574700000000, 0.0029481300000000 ] - [ -0.0008269900000000, -0.0009194300000000, 0.0027355500000000 ] - [ -0.0002750100000000, -0.0003507400000000, 0.0013981900000000 ] - [ 0.0012906400000000, 0.0016194100000000, -0.0027585000000000 ] - [ 0.0379238600000000, 0.0014377400000000, -0.0294447600000000 ] - [ -0.0012303900000000, -0.0014061000000000, -0.0004274500000000 ] - [ 0.0029734900000000, -0.0045171500000000, -0.0045670500000000 ] - [ 0.0002962900000000, -0.0002499900000000, 0.0008902000000000 ] - [ -0.0025591200000000, -0.0029331500000000, 0.0066945800000000 ] - [ -0.0007524300000000, -0.0000499900000000, 0.0007436300000000 ] - [ -0.0007894500000000, -0.0003238900000000, 0.0019233800000000 ] - [ 0.0122778000000000, 0.0155445900000000, -0.0299241900000000 ] - [ 0.0007012600000000, -0.0003302700000000, -0.0014405400000000 ] - [ -0.0005640500000000, 0.0040122600000000, 0.0058109100000000 ] - [ -0.0000118500000000, 0.0006575000000000, 0.0014984000000000 ] - [ 0.0022677300000000, 0.0025450300000000, -0.0048268300000000 ] - [ -0.0009383100000000, 0.0003405800000000, -0.0016176900000000 ] - [ 0.0021738700000000, -0.0049216500000000, 0.0035523600000000 ] - [ -0.0015338200000000, -0.0010283700000000, 0.0010543800000000 ] - [ -0.0000183600000000, 0.0005902800000000, -0.0014305400000000 ] - [ 0.0029792300000000, 0.0025143700000000, -0.0041536200000000 ] - [ -0.0040991600000000, -0.0004232600000000, 0.0030731400000000 ] - [ 0.0039567600000000, 0.0021881300000000, 0.0075506800000000 ] - [ -0.0002086300000000, -0.0006959000000000, -0.0012457900000000 ] - [ 0.0001320900000000, -0.0015179300000000, -0.0024239300000000 ] - [ -0.0008365300000000, 0.0009831300000000, 0.0010152600000000 ] - [ -0.0021682100000000, 0.0041672400000000, 0.0055235300000000 ] - [ -0.0440929900000000, -0.0635611300000000, 0.1222526000000000 ] - [ 0.0008036800000000, -0.0000024100000000, 0.0005909700000000 ] - [ 0.0010208900000000, 0.0007502500000000, -0.0036449700000000 ] - [ 0.0000682200000000, 0.0000888000000000, -0.0005504800000000 ] - [ 0.0000397200000000, 0.0031875200000000, 0.0035055500000000 ] - [ 0.0005702600000000, 0.0001153000000000, 0.0007828700000000 ] - [ -0.0002746900000000, 0.0011983300000000, 0.0011580100000000 ] - [ -0.0000388300000000, 0.0004184800000000, 0.0004368500000000 ] - [ -0.0065158100000000, 0.0114150900000000, -0.0154943800000000 ] - [ 0.0007876100000000, 0.0003889200000000, 0.0004054500000000 ] - [ -0.0034678000000000, -0.0063948200000000, -0.0091322800000000 ] - [ 0.0011287100000000, -0.0004380300000000, -0.0005546700000000 ] - [ 0.0003256900000000, -0.0006516900000000, -0.0000525100000000 ] - [ -0.0006153500000000, 0.0001901100000000, -0.0000750600000000 ] - [ 0.0010974100000000, 0.0017537000000000, 0.0001703700000000 ] - [ -0.0013828800000000, 0.0007311300000000, 0.0008407700000000 ] - [ 0.0097238300000000, -0.0014548700000000, -0.0099050300000000 ] - [ -0.0009951200000000, -0.0003543700000000, -0.0001491400000000 ] - [ -0.0013834600000000, -0.0017104600000000, -0.0039269000000000 ] - [ 0.0002795100000000, 0.0003187300000000, -0.0027168600000000 ] - [ 0.0037017400000000, 0.0012293200000000, 0.0038198700000000 ] - [ -0.0008216500000000, -0.0001148200000000, 0.0037482400000000 ] - [ -0.0003763700000000, 0.0009719300000000, -0.0007950500000000 ] - [ -0.0002772600000000, 0.0010169200000000, -0.0008706800000000 ] - [ 0.0006029400000000, -0.0005752400000000, 0.0041848800000000 ] - [ 0.0027083400000000, 0.0002660800000000, 0.0041666000000000 ] - [ -0.0005268800000000, 0.0007885400000000, -0.0028416900000000 ] - [ -0.0001785500000000, -0.0009903400000000, -0.0030644900000000 ] - [ 0.0006005900000000, 0.0008544800000000, 0.0009794600000000 ] - [ 0.0001724400000000, 0.0007186700000000, 0.0010390200000000 ] - [ -0.0007972000000000, -0.0003020700000000, 0.0008447300000000 ] - [ 0.0004261900000000, -0.0014435700000000, 0.0008577400000000 ] - [ -0.0013683700000000, -0.0003749300000000, 0.0005039700000000 ] - [ 0.0097973000000000, -0.0008093200000000, -0.0095712200000000 ] - [ -0.0009360700000000, 0.0002037400000000, -0.0003942100000000 ] - [ 0.0014830100000000, 0.0011590300000000, -0.0008804000000000 ] - [ 0.0006380300000000, 0.0000609700000000, -0.0002883900000000 ] - [ -0.0088924200000000, 0.0099790700000000, -0.0121719900000000 ] - [ 0.0001520400000000, 0.0001644000000000, 0.0005449700000000 ] - [ 0.0000691200000000, 0.0010458200000000, 0.0008110100000000 ] - [ 0.0012428100000000, -0.0010030400000000, 0.0001013200000000 ] - [ -0.0029257000000000, -0.0056072800000000, -0.0076254200000000 ] - [ -0.0002087400000000, 0.0001977800000000, -0.0007716700000000 ] - [ 0.0001243900000000, 0.0002000200000000, -0.0050870300000000 ] - [ 0.0003090000000000, 0.0002988300000000, 0.0006289000000000 ] - [ -0.0007527200000000, 0.0017864500000000, 0.0044858500000000 ] - [ -0.0002318100000000, -0.0006636700000000, -0.0005208400000000 ] - [ 0.0000451000000000, -0.0009164100000000, -0.0024791300000000 ]- atom: 35 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0024727900000000, 0.0006144700000000, 0.0024921000000000 ] - [ -0.0016687600000000, 0.0003078200000000, -0.0010316900000000 ] - [ 0.0047973600000000, 0.0018979600000000, -0.0008244200000000 ] - [ -0.0028096200000000, 0.0000423300000000, 0.0001855300000000 ] - [ 0.0049287600000000, -0.0055297700000000, 0.0019807500000000 ] - [ -0.0030854200000000, 0.0033955700000000, -0.0021869700000000 ] - [ 0.0051142400000000, 0.0046782100000000, -0.0015462800000000 ] - [ -0.0044351000000000, -0.0046029200000000, 0.0016001600000000 ] - [ -0.0005948400000000, -0.0002019900000000, 0.0007923800000000 ] - [ 0.0019965100000000, 0.0006763400000000, -0.0004394500000000 ] - [ -0.0013700900000000, 0.0003911900000000, -0.0005570500000000 ] - [ 0.0003115400000000, -0.0018995600000000, 0.0010199100000000 ] - [ -0.0085958400000000, 0.0007758800000000, 0.0034426700000000 ] - [ 0.0173341000000000, 0.0069548700000000, -0.0047307000000000 ] - [ -0.0086084100000000, -0.0008040200000000, -0.0013431100000000 ] - [ 0.0424701900000000, 0.0365373000000000, -0.0162544500000000 ] - [ 0.0028895500000000, -0.0006825700000000, -0.0003547600000000 ] - [ -0.0012212900000000, -0.0005406400000000, 0.0005064000000000 ] - [ 0.0194047900000000, 0.0024709000000000, 0.0029880600000000 ] - [ -0.0057125100000000, 0.0007180300000000, 0.0024054600000000 ] - [ 0.0003912300000000, 0.0016809400000000, 0.0007672800000000 ] - [ -0.0015194100000000, -0.0007840600000000, -0.0004688400000000 ] - [ 0.0258250900000000, -0.0051053300000000, -0.0083847500000000 ] - [ -0.0105007900000000, -0.0003390400000000, -0.0025668200000000 ] - [ -0.0027640300000000, 0.0001441600000000, -0.0015375000000000 ] - [ 0.0005842100000000, 0.0004541400000000, 0.0027428600000000 ] - [ -0.0032419100000000, -0.0034078600000000, -0.0038457400000000 ] - [ 0.0011144000000000, 0.0034893100000000, 0.0011333200000000 ] - [ -0.0033069400000000, 0.0005868400000000, 0.0006114500000000 ] - [ 0.0058800700000000, -0.0044572400000000, -0.0035987100000000 ] - [ -0.0034344200000000, 0.0002327800000000, 0.0002441800000000 ] - [ 0.0015576500000000, -0.0003175800000000, -0.0006732600000000 ] - [ -0.0012633700000000, 0.0010071800000000, -0.0010993000000000 ] - [ 0.0014867300000000, 0.0004852900000000, -0.0001427100000000 ] - [ -0.1414477400000000, -0.0467010900000000, 0.0284805400000000 ] - [ 0.0047680400000000, 0.0000244300000000, -0.0001480500000000 ] - [ -0.0017582600000000, -0.0000496300000000, -0.0015029700000000 ] - [ 0.0016255100000000, -0.0003202900000000, 0.0003788400000000 ] - [ -0.0039755400000000, -0.0033505400000000, -0.0046651100000000 ] - [ 0.0023630700000000, 0.0009399100000000, 0.0012481400000000 ] - [ -0.0044616400000000, 0.0056944500000000, -0.0087743900000000 ] - [ 0.0028901800000000, -0.0006198400000000, 0.0012029100000000 ] - [ -0.0012493900000000, 0.0006527000000000, 0.0000020800000000 ] - [ 0.0014558900000000, 0.0003797400000000, -0.0006716500000000 ] - [ 0.0022512000000000, -0.0010812500000000, 0.0075075800000000 ] - [ 0.0015562500000000, 0.0003538600000000, -0.0015551700000000 ] - [ -0.0012823800000000, -0.0007754200000000, 0.0016485500000000 ] - [ 0.0011206600000000, 0.0008256000000000, -0.0005118700000000 ] - [ -0.0014363100000000, 0.0014298100000000, 0.0016860500000000 ] - [ 0.0017596700000000, -0.0006096500000000, -0.0009382200000000 ] - [ 0.0200291600000000, 0.0164515600000000, -0.0026027800000000 ] - [ 0.0108409600000000, -0.0080894400000000, 0.0003335800000000 ] - [ -0.0000346600000000, 0.0000791400000000, 0.0001067100000000 ] - [ 0.0001788500000000, 0.0000126600000000, -0.0000353900000000 ] - [ 0.0122600100000000, -0.0101326400000000, 0.0036577800000000 ] - [ 0.0105151900000000, 0.0100970700000000, -0.0009107000000000 ] - [ 0.0006246600000000, -0.0000437000000000, 0.0000992400000000 ] - [ 0.0005344500000000, -0.0013791600000000, 0.0004416400000000 ] - [ -0.0002552400000000, 0.0011559200000000, 0.0001389500000000 ] - [ -0.0002231400000000, 0.0002856100000000, 0.0000721600000000 ] - [ 0.0009127700000000, -0.0007990600000000, 0.0008876000000000 ] - [ 0.0006193200000000, 0.0009420400000000, 0.0004527200000000 ] - [ 0.0006147600000000, -0.0004627200000000, -0.0003649300000000 ] - [ -0.0011650700000000, 0.0008340900000000, 0.0007994800000000 ] - [ 0.0015645800000000, 0.0015353300000000, -0.0017059100000000 ] - [ -0.0010853500000000, -0.0014250800000000, 0.0016247600000000 ] - [ 0.0020822100000000, -0.0010364000000000, -0.0023516500000000 ] - [ 0.0078264300000000, 0.0011278900000000, 0.0154996100000000 ] - [ 0.0009813600000000, -0.0001648200000000, -0.0000129700000000 ] - [ -0.0013808700000000, -0.0004127800000000, -0.0011169700000000 ] - [ 0.0020826900000000, -0.0002367800000000, 0.0014140800000000 ] - [ -0.0025194300000000, 0.0028420500000000, -0.0044575200000000 ] - [ 0.0026560800000000, -0.0003082300000000, 0.0007385100000000 ] - [ -0.0022547200000000, -0.0061082500000000, -0.0071613800000000 ] - [ 0.0053472800000000, 0.0004202700000000, -0.0005148300000000 ] - [ -0.0069608300000000, -0.0011688500000000, 0.0008932200000000 ] - [ 0.0016724700000000, 0.0000651100000000, 0.0002585100000000 ] - [ -0.0025990200000000, -0.0001421800000000, -0.0002951600000000 ] - [ 0.0043696200000000, -0.0006158700000000, 0.0002287300000000 ] - [ -0.0058402000000000, 0.0010155300000000, -0.0008303400000000 ]- atom: 35 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011993800000000, -0.0008472800000000, -0.0027653400000000 ] - [ 0.0029278400000000, -0.0005418800000000, 0.0007915100000000 ] - [ -0.0050308100000000, -0.0013904400000000, 0.0003819100000000 ] - [ 0.0025494600000000, 0.0004667400000000, -0.0006336000000000 ] - [ -0.0046075500000000, 0.0060319000000000, -0.0023936600000000 ] - [ 0.0033286500000000, -0.0029043500000000, 0.0017647100000000 ] - [ -0.0063192200000000, -0.0048814300000000, 0.0012951800000000 ] - [ 0.0031673500000000, 0.0044054100000000, -0.0018674500000000 ] - [ 0.0018703200000000, 0.0004317900000000, -0.0010343600000000 ] - [ -0.0007400800000000, -0.0004427500000000, 0.0001982900000000 ] - [ 0.0011271000000000, -0.0008963900000000, 0.0001073200000000 ] - [ -0.0005878500000000, 0.0013823100000000, -0.0014560700000000 ] - [ 0.0088336800000000, -0.0012790000000000, -0.0038554100000000 ] - [ -0.0173522400000000, -0.0070503100000000, 0.0039122400000000 ] - [ 0.0073235400000000, 0.0010260300000000, 0.0010842000000000 ] - [ -0.0440800400000000, -0.0377286900000000, 0.0166193400000000 ] - [ -0.0015218900000000, -0.0003301600000000, 0.0002510900000000 ] - [ 0.0025659200000000, -0.0004714900000000, -0.0006071100000000 ] - [ -0.0189440800000000, -0.0018156800000000, -0.0027020500000000 ] - [ 0.0059890300000000, -0.0004012300000000, -0.0025054200000000 ] - [ -0.0006375100000000, -0.0013775100000000, -0.0008459400000000 ] - [ 0.0012374700000000, 0.0011101200000000, 0.0003979400000000 ] - [ -0.0256034700000000, 0.0036833000000000, 0.0069323300000000 ] - [ 0.0091839800000000, -0.0006857900000000, 0.0025185700000000 ] - [ 0.0041254100000000, 0.0008674400000000, 0.0014326000000000 ] - [ 0.0007297900000000, 0.0005330000000000, -0.0028317800000000 ] - [ 0.0035113200000000, 0.0030644500000000, 0.0037295400000000 ] - [ -0.0008946300000000, -0.0037945600000000, -0.0012223700000000 ] - [ 0.0030434700000000, -0.0009072500000000, -0.0006782800000000 ] - [ -0.0061903100000000, 0.0041424200000000, 0.0035275500000000 ] - [ 0.0020876900000000, 0.0007835100000000, -0.0003216600000000 ] - [ -0.0029478500000000, 0.0013547500000000, 0.0005475300000000 ] - [ 0.0017943800000000, 0.0002089100000000, 0.0010357100000000 ] - [ -0.0009529000000000, 0.0007374000000000, 0.0000745300000000 ] - [ 0.1399579200000000, 0.0477225000000000, -0.0275198600000000 ] - [ -0.0048600000000000, -0.0000675800000000, 0.0002976900000000 ] - [ 0.0023158200000000, -0.0004660100000000, 0.0017370500000000 ] - [ -0.0010749900000000, -0.0001967700000000, -0.0001543600000000 ] - [ 0.0032388600000000, 0.0038101200000000, 0.0050055900000000 ] - [ -0.0030831800000000, -0.0005138000000000, -0.0009518200000000 ] - [ 0.0044264600000000, -0.0057049900000000, 0.0099677400000000 ] - [ -0.0028437500000000, 0.0006207600000000, -0.0000515200000000 ] - [ 0.0016007100000000, -0.0000994500000000, -0.0009055000000000 ] - [ -0.0010829000000000, 0.0001746100000000, -0.0002472700000000 ] - [ -0.0026244100000000, 0.0016141300000000, -0.0083520300000000 ] - [ -0.0019156700000000, 0.0002109800000000, 0.0006511700000000 ] - [ 0.0012214100000000, 0.0007703300000000, -0.0004736800000000 ] - [ -0.0011636300000000, -0.0008355000000000, 0.0016902000000000 ] - [ 0.0021132400000000, -0.0010003900000000, -0.0013621100000000 ] - [ -0.0010285300000000, 0.0010339100000000, 0.0012490300000000 ] - [ -0.0202457700000000, -0.0166489200000000, 0.0027970300000000 ] - [ -0.0115332100000000, 0.0076907200000000, -0.0001031600000000 ] - [ 0.0001138400000000, -0.0001256900000000, 0.0000420200000000 ] - [ -0.0000807300000000, -0.0000642400000000, 0.0001806400000000 ] - [ -0.0126051100000000, 0.0111494300000000, -0.0036669400000000 ] - [ -0.0111856800000000, -0.0090099200000000, 0.0008505100000000 ] - [ -0.0001064600000000, -0.0011735900000000, -0.0001566500000000 ] - [ 0.0000102500000000, 0.0001603500000000, -0.0005205400000000 ] - [ 0.0001409800000000, -0.0010904900000000, -0.0000068200000000 ] - [ 0.0001671400000000, -0.0002445800000000, 0.0000724000000000 ] - [ -0.0003757800000000, 0.0013070600000000, -0.0006542900000000 ] - [ -0.0000623700000000, -0.0004296700000000, -0.0002386100000000 ] - [ -0.0013459000000000, 0.0000333100000000, 0.0006600200000000 ] - [ 0.0004645000000000, -0.0012771100000000, -0.0004887500000000 ] - [ -0.0015247400000000, -0.0015251900000000, 0.0028480700000000 ] - [ 0.0011545300000000, 0.0014395500000000, -0.0004595400000000 ] - [ -0.0017366600000000, 0.0004717400000000, 0.0014300200000000 ] - [ -0.0075002400000000, -0.0016752900000000, -0.0165816200000000 ] - [ -0.0013442400000000, -0.0003746800000000, -0.0008849000000000 ] - [ 0.0010145200000000, -0.0001484100000000, 0.0001971800000000 ] - [ -0.0021307800000000, 0.0002375300000000, -0.0002393000000000 ] - [ 0.0025122800000000, -0.0028153700000000, 0.0056012400000000 ] - [ -0.0019224500000000, -0.0001368700000000, -0.0004210300000000 ] - [ 0.0030670500000000, 0.0056582200000000, 0.0074146800000000 ] - [ -0.0058780300000000, 0.0001058500000000, 0.0007302000000000 ] - [ 0.0064229300000000, 0.0015703100000000, -0.0006436200000000 ] - [ -0.0015805300000000, -0.0000159400000000, -0.0001131400000000 ] - [ 0.0026931200000000, 0.0001942900000000, 0.0004345600000000 ] - [ -0.0049012000000000, -0.0006202300000000, -0.0002998000000000 ] - [ 0.0053148100000000, -0.0021982800000000, 0.0007582200000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006133300000000, 0.0021775600000000, 0.0032622900000000 ] - [ 0.0008658100000000, 0.0005634800000000, -0.0000385400000000 ] - [ 0.0024351900000000, 0.0015251800000000, 0.0019802900000000 ] - [ -0.0004995100000000, 0.0008698500000000, -0.0000346400000000 ] - [ -0.0040103800000000, -0.0054667500000000, 0.0027806500000000 ] - [ 0.0010909100000000, -0.0011827500000000, 0.0007250800000000 ] - [ 0.0047105100000000, -0.0068239200000000, 0.0024300500000000 ] - [ -0.0019109000000000, -0.0040770800000000, 0.0007550900000000 ] - [ 0.0002199300000000, -0.0005948800000000, 0.0005480000000000 ] - [ 0.0013532400000000, -0.0009965200000000, 0.0005021900000000 ] - [ 0.0005182300000000, -0.0010535300000000, 0.0003141100000000 ] - [ -0.0015831400000000, -0.0035969600000000, 0.0011924400000000 ] - [ -0.0034323200000000, 0.0016424400000000, 0.0021709600000000 ] - [ 0.0001017200000000, 0.0204090900000000, -0.0027528600000000 ] - [ 0.0025180100000000, 0.0021923700000000, 0.0010477700000000 ] - [ 0.0365059700000000, 0.0798078000000000, -0.0284525700000000 ] - [ 0.0005273500000000, -0.0038422300000000, -0.0002152300000000 ] - [ 0.0006622700000000, -0.0019663000000000, -0.0002540800000000 ] - [ 0.0038246000000000, 0.0163884200000000, 0.0044557500000000 ] - [ 0.0011539600000000, 0.0017268200000000, -0.0011093900000000 ] - [ 0.0014169700000000, -0.0038414300000000, -0.0008822200000000 ] - [ -0.0008958900000000, -0.0008991000000000, -0.0002879600000000 ] - [ -0.0005972600000000, 0.0171186700000000, -0.0012555000000000 ] - [ -0.0026393800000000, 0.0036761300000000, -0.0011581600000000 ] - [ 0.0006994700000000, 0.0021049300000000, 0.0000542100000000 ] - [ 0.0009610500000000, 0.0072933500000000, -0.0010245600000000 ] - [ -0.0012882800000000, -0.0026251400000000, -0.0016647500000000 ] - [ 0.0044883400000000, -0.0051795500000000, -0.0030028300000000 ] - [ 0.0000490300000000, 0.0007175500000000, -0.0001491800000000 ] - [ -0.0023158400000000, 0.0010778900000000, -0.0025957100000000 ] - [ -0.0007622800000000, -0.0021538500000000, -0.0004620400000000 ] - [ -0.0009967100000000, -0.0113547100000000, -0.0009852000000000 ] - [ 0.0000964600000000, 0.0018843200000000, -0.0007954800000000 ] - [ 0.0003065600000000, 0.0008587400000000, -0.0001371700000000 ] - [ -0.0457019700000000, -0.1910706300000000, 0.0363479000000000 ] - [ -0.0000136300000000, -0.0021311100000000, 0.0001594700000000 ] - [ 0.0001876100000000, 0.0012935700000000, 0.0002557500000000 ] - [ 0.0003762200000000, 0.0000823000000000, 0.0000653800000000 ] - [ -0.0021036500000000, 0.0040315300000000, 0.0084094300000000 ] - [ 0.0003005600000000, -0.0000767200000000, 0.0005604300000000 ] - [ 0.0048306800000000, 0.0039434500000000, -0.0160425600000000 ] - [ -0.0001310700000000, -0.0006666100000000, 0.0000245600000000 ] - [ 0.0007087300000000, 0.0044053900000000, -0.0020253300000000 ] - [ 0.0001412100000000, 0.0012381800000000, -0.0007319300000000 ] - [ -0.0012527100000000, -0.0031025200000000, -0.0006338700000000 ] - [ -0.0002859600000000, -0.0013877700000000, -0.0003411200000000 ] - [ -0.0010308800000000, 0.0012385800000000, -0.0010421300000000 ] - [ 0.0005921600000000, 0.0010901000000000, -0.0001061000000000 ] - [ 0.0010913800000000, 0.0015540100000000, 0.0012216300000000 ] - [ -0.0005226700000000, 0.0012456000000000, 0.0007631800000000 ] - [ 0.0156545100000000, 0.0041914600000000, -0.0032123600000000 ] - [ -0.0064732300000000, 0.0000581100000000, -0.0002656000000000 ] - [ -0.0000386000000000, 0.0010539300000000, -0.0001914200000000 ] - [ 0.0000143600000000, 0.0010095300000000, 0.0000506500000000 ] - [ -0.0111092400000000, 0.0035468100000000, -0.0012861400000000 ] - [ 0.0077094200000000, 0.0029309900000000, 0.0000638000000000 ] - [ 0.0010124700000000, -0.0013029800000000, -0.0010403700000000 ] - [ -0.0005710200000000, -0.0011717700000000, 0.0007300000000000 ] - [ -0.0003059700000000, 0.0035312100000000, 0.0003385000000000 ] - [ -0.0011999300000000, 0.0035377800000000, 0.0003629600000000 ] - [ -0.0003803600000000, -0.0003059600000000, 0.0005135600000000 ] - [ 0.0012705700000000, 0.0000159200000000, -0.0006926100000000 ] - [ -0.0008833600000000, 0.0006968500000000, 0.0003685500000000 ] - [ 0.0008117000000000, 0.0009282400000000, 0.0010623600000000 ] - [ 0.0009467100000000, 0.0014297800000000, -0.0007295000000000 ] - [ -0.0017073800000000, 0.0008692100000000, -0.0012760400000000 ] - [ 0.0003577100000000, -0.0025844600000000, -0.0010842400000000 ] - [ 0.0017444000000000, -0.0052068700000000, 0.0013733600000000 ] - [ -0.0002121000000000, 0.0006406900000000, -0.0002763200000000 ] - [ -0.0000889600000000, 0.0028357800000000, 0.0000089100000000 ] - [ -0.0006032800000000, -0.0004386600000000, -0.0001382600000000 ] - [ 0.0030533900000000, 0.0019617500000000, -0.0083198200000000 ] - [ 0.0008314500000000, -0.0009881000000000, 0.0008004400000000 ] - [ -0.0069961300000000, 0.0009496600000000, 0.0129296200000000 ] - [ 0.0006360800000000, 0.0015299800000000, -0.0000279800000000 ] - [ -0.0044827100000000, 0.0323360600000000, -0.0038482700000000 ] - [ 0.0000969200000000, -0.0006221700000000, 0.0000211800000000 ] - [ -0.0001144400000000, -0.0024164900000000, -0.0000303400000000 ] - [ -0.0006454100000000, 0.0010061200000000, 0.0002462500000000 ] - [ 0.0002993900000000, 0.0219103800000000, 0.0017036400000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006548800000000, -0.0023958900000000, -0.0035337600000000 ] - [ 0.0004022200000000, -0.0007852200000000, -0.0002139400000000 ] - [ -0.0027160600000000, -0.0010443700000000, -0.0024368100000000 ] - [ 0.0002530000000000, -0.0003616100000000, -0.0004165700000000 ] - [ 0.0042243800000000, 0.0060312800000000, -0.0032091400000000 ] - [ -0.0008224200000000, 0.0017103000000000, -0.0011633000000000 ] - [ -0.0060830100000000, 0.0066165900000000, -0.0026968900000000 ] - [ 0.0006658500000000, 0.0038481900000000, -0.0010126200000000 ] - [ 0.0010495400000000, 0.0008284500000000, -0.0007976400000000 ] - [ -0.0000854500000000, 0.0012302400000000, -0.0007428200000000 ] - [ -0.0007718400000000, 0.0005348800000000, -0.0007643500000000 ] - [ 0.0013329800000000, 0.0030812100000000, -0.0016501400000000 ] - [ 0.0037069300000000, -0.0021560600000000, -0.0026209500000000 ] - [ -0.0005813800000000, -0.0200260300000000, 0.0014710500000000 ] - [ -0.0037690800000000, -0.0019695200000000, -0.0012978800000000 ] - [ -0.0406206400000000, -0.0830922400000000, 0.0302694300000000 ] - [ 0.0008106500000000, 0.0028278300000000, 0.0001036100000000 ] - [ 0.0006883200000000, 0.0009487300000000, 0.0001479300000000 ] - [ -0.0031423300000000, -0.0155909900000000, -0.0038170400000000 ] - [ -0.0008783500000000, -0.0014034100000000, 0.0010444300000000 ] - [ -0.0016913400000000, 0.0041372000000000, 0.0008214900000000 ] - [ 0.0006373700000000, 0.0012211000000000, 0.0002240500000000 ] - [ -0.0007789800000000, -0.0180762600000000, 0.0011788500000000 ] - [ 0.0012816900000000, -0.0047170400000000, 0.0010896800000000 ] - [ 0.0006744600000000, -0.0010769200000000, -0.0001496600000000 ] - [ 0.0003757700000000, -0.0062869200000000, 0.0009116500000000 ] - [ 0.0015583500000000, 0.0023177200000000, 0.0016035100000000 ] - [ -0.0042000900000000, 0.0048879000000000, 0.0028961800000000 ] - [ -0.0003086900000000, -0.0010457900000000, 0.0000817800000000 ] - [ 0.0020493900000000, -0.0014418800000000, 0.0025260900000000 ] - [ -0.0005773900000000, 0.0031754100000000, 0.0003657400000000 ] - [ -0.0002960100000000, 0.0123891900000000, 0.0009691900000000 ] - [ 0.0004278600000000, -0.0006895500000000, 0.0007546600000000 ] - [ 0.0002182200000000, 0.0003504100000000, 0.0000837400000000 ] - [ 0.0487646800000000, 0.1928824500000000, -0.0381080000000000 ] - [ -0.0000954900000000, 0.0020889300000000, -0.0000081000000000 ] - [ 0.0003571500000000, -0.0017876000000000, -0.0000296300000000 ] - [ 0.0001637800000000, -0.0005870500000000, 0.0001526700000000 ] - [ 0.0013914700000000, -0.0035597700000000, -0.0081396800000000 ] - [ -0.0010194700000000, 0.0005192700000000, -0.0002596300000000 ] - [ -0.0047562000000000, -0.0039848700000000, 0.0171018100000000 ] - [ 0.0001731600000000, 0.0006706300000000, 0.0011322700000000 ] - [ -0.0002968600000000, -0.0038791400000000, 0.0010772500000000 ] - [ 0.0002289500000000, -0.0007083100000000, -0.0001742500000000 ] - [ 0.0008186900000000, 0.0036590400000000, -0.0003530100000000 ] - [ -0.0000935400000000, 0.0019303200000000, -0.0005621500000000 ] - [ 0.0010063700000000, -0.0012195900000000, 0.0022136800000000 ] - [ -0.0006401400000000, -0.0010847500000000, 0.0012759100000000 ] - [ -0.0003674300000000, -0.0011458500000000, -0.0009276200000000 ] - [ 0.0012288800000000, -0.0008214200000000, -0.0004555200000000 ] - [ -0.0160993700000000, -0.0047494900000000, 0.0034030600000000 ] - [ 0.0058960600000000, -0.0005775700000000, 0.0004800400000000 ] - [ 0.0001505400000000, -0.0011057600000000, 0.0003371100000000 ] - [ 0.0000841300000000, -0.0010618500000000, 0.0000924700000000 ] - [ 0.0106621100000000, -0.0023079900000000, 0.0012191800000000 ] - [ -0.0083047100000000, -0.0017113000000000, -0.0001186700000000 ] - [ -0.0004904200000000, 0.0000857700000000, 0.0009856200000000 ] - [ 0.0010984200000000, -0.0000475100000000, -0.0007829500000000 ] - [ 0.0002302000000000, -0.0034958700000000, -0.0001986700000000 ] - [ 0.0010521200000000, -0.0034931000000000, -0.0002132700000000 ] - [ 0.0009210500000000, 0.0008272500000000, -0.0003063200000000 ] - [ -0.0007221600000000, 0.0005016200000000, 0.0009206800000000 ] - [ 0.0001725000000000, -0.0011287200000000, -0.0000650400000000 ] - [ -0.0015338100000000, -0.0013419500000000, -0.0007824200000000 ] - [ -0.0009070900000000, -0.0014459400000000, 0.0018927500000000 ] - [ 0.0017439700000000, -0.0008910900000000, 0.0024177900000000 ] - [ 0.0000229100000000, 0.0020547200000000, 0.0001740400000000 ] - [ -0.0012594000000000, 0.0047102100000000, -0.0021939100000000 ] - [ -0.0001640600000000, -0.0011764500000000, -0.0006289400000000 ] - [ -0.0003007500000000, -0.0033697000000000, -0.0009023500000000 ] - [ 0.0005557800000000, 0.0004332800000000, 0.0012991800000000 ] - [ -0.0031173800000000, -0.0019467600000000, 0.0095515600000000 ] - [ -0.0001128600000000, 0.0005459300000000, -0.0004983500000000 ] - [ 0.0076819500000000, -0.0014220200000000, -0.0125250200000000 ] - [ -0.0011823400000000, -0.0010308900000000, 0.0002478100000000 ] - [ 0.0038825600000000, -0.0312602900000000, 0.0039848700000000 ] - [ 0.0000017800000000, 0.0006705100000000, 0.0001273600000000 ] - [ 0.0002135800000000, 0.0024682400000000, 0.0001831300000000 ] - [ 0.0001107100000000, -0.0022170300000000, -0.0003024600000000 ] - [ -0.0008388500000000, -0.0234654600000000, -0.0017538600000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0011441900000000, -0.0013141400000000, -0.0105075100000000 ] - [ 0.0003145700000000, 0.0003802300000000, -0.0019438400000000 ] - [ -0.0015417000000000, 0.0035619600000000, -0.0066472800000000 ] - [ 0.0003020600000000, 0.0007788700000000, -0.0016629800000000 ] - [ 0.0030038300000000, 0.0046316800000000, 0.0047096900000000 ] - [ -0.0003193300000000, 0.0005802600000000, 0.0011381400000000 ] - [ -0.0019728500000000, 0.0011148100000000, 0.0020979900000000 ] - [ -0.0001687500000000, 0.0001134900000000, 0.0008292500000000 ] - [ 0.0011680800000000, 0.0003382800000000, -0.0014707600000000 ] - [ -0.0003060100000000, 0.0002768300000000, -0.0028948300000000 ] - [ -0.0005434900000000, 0.0002124600000000, -0.0011764000000000 ] - [ 0.0017216200000000, 0.0030258900000000, -0.0039370300000000 ] - [ 0.0002954900000000, 0.0001366500000000, 0.0011695500000000 ] - [ -0.0014514800000000, 0.0002912400000000, 0.0190525000000000 ] - [ -0.0005642900000000, 0.0005395400000000, 0.0013053000000000 ] - [ -0.0193167600000000, -0.0304511000000000, 0.0324903900000000 ] - [ 0.0003282200000000, -0.0009102200000000, -0.0024456100000000 ] - [ 0.0010304700000000, -0.0007875700000000, -0.0013649000000000 ] - [ 0.0008877100000000, -0.0003407200000000, 0.0196969800000000 ] - [ 0.0011490100000000, -0.0000938800000000, 0.0020105200000000 ] - [ 0.0023463000000000, -0.0034864900000000, -0.0036091000000000 ] - [ -0.0005854600000000, -0.0001656200000000, -0.0015919100000000 ] - [ -0.0061029700000000, 0.0017308200000000, 0.0199275100000000 ] - [ -0.0050531300000000, -0.0014530800000000, 0.0045707100000000 ] - [ -0.0035719100000000, -0.0006597700000000, -0.0032778900000000 ] - [ 0.0047625000000000, 0.0026676700000000, -0.0084903600000000 ] - [ -0.0000813300000000, -0.0002220600000000, 0.0019176500000000 ] - [ 0.0022290700000000, -0.0056224700000000, 0.0053761500000000 ] - [ 0.0001182300000000, -0.0004109500000000, -0.0020501400000000 ] - [ -0.0019940000000000, -0.0037891800000000, -0.0076041000000000 ] - [ -0.0003390900000000, 0.0005808000000000, 0.0010265900000000 ] - [ -0.0009258400000000, 0.0005493000000000, 0.0025631400000000 ] - [ 0.0011208300000000, -0.0004593500000000, 0.0036835100000000 ] - [ 0.0000048700000000, 0.0004715200000000, 0.0006134600000000 ] - [ 0.0275785600000000, 0.0366243800000000, -0.1410376800000000 ] - [ -0.0002691300000000, 0.0000544100000000, -0.0008549300000000 ] - [ 0.0020591600000000, -0.0002812500000000, 0.0046257100000000 ] - [ 0.0002847200000000, -0.0002289600000000, 0.0009133700000000 ] - [ -0.0031537600000000, 0.0104536900000000, 0.0110148700000000 ] - [ 0.0005981100000000, 0.0010868900000000, 0.0006776300000000 ] - [ -0.0082380000000000, -0.0165258400000000, 0.0225986900000000 ] - [ 0.0007718800000000, -0.0007914500000000, 0.0003766300000000 ] - [ 0.0005092600000000, -0.0002924200000000, -0.0013309600000000 ] - [ 0.0002951800000000, 0.0002942400000000, -0.0006162700000000 ] - [ 0.0090086500000000, -0.0007243600000000, 0.0096858500000000 ] - [ -0.0021823800000000, -0.0001580000000000, -0.0001487700000000 ] - [ 0.0007555700000000, -0.0010275600000000, 0.0007673000000000 ] - [ -0.0007966700000000, -0.0003533000000000, 0.0007167700000000 ] - [ 0.0017373600000000, 0.0014785100000000, -0.0004327700000000 ] - [ -0.0013850900000000, 0.0009702600000000, 0.0000159600000000 ] - [ -0.0008178200000000, -0.0026265800000000, -0.0072342500000000 ] - [ -0.0004254400000000, -0.0005499400000000, -0.0036640500000000 ] - [ 0.0000274800000000, -0.0002971200000000, 0.0009272200000000 ] - [ 0.0001860800000000, -0.0000471300000000, 0.0011374800000000 ] - [ 0.0000273500000000, 0.0013171600000000, -0.0037646700000000 ] - [ -0.0013844600000000, 0.0006288500000000, -0.0037111800000000 ] - [ -0.0007973600000000, 0.0007055400000000, 0.0031077600000000 ] - [ -0.0006280900000000, -0.0006600600000000, 0.0028821300000000 ] - [ -0.0000617800000000, -0.0002565400000000, -0.0008543700000000 ] - [ 0.0000252200000000, -0.0002365600000000, -0.0008570700000000 ] - [ 0.0003980100000000, -0.0015692600000000, 0.0034777000000000 ] - [ -0.0003202700000000, 0.0002705200000000, 0.0032591400000000 ] - [ -0.0013436500000000, 0.0001450600000000, 0.0002748800000000 ] - [ 0.0007362600000000, 0.0010782300000000, 0.0003521500000000 ] - [ -0.0011522400000000, -0.0003819500000000, 0.0000156000000000 ] - [ 0.0012785500000000, -0.0015393900000000, 0.0003182000000000 ] - [ -0.0012261400000000, -0.0003140300000000, -0.0007916600000000 ] - [ 0.0153575100000000, 0.0014592600000000, 0.0122522400000000 ] - [ -0.0002355800000000, -0.0001616700000000, -0.0003231300000000 ] - [ 0.0002348100000000, 0.0004933600000000, 0.0002450400000000 ] - [ 0.0004647400000000, -0.0007004200000000, 0.0005136100000000 ] - [ -0.0043255100000000, -0.0085748400000000, 0.0116927900000000 ] - [ 0.0009007800000000, 0.0004567200000000, -0.0004637500000000 ] - [ -0.0104600000000000, 0.0131344100000000, 0.0161937700000000 ] - [ -0.0005998200000000, 0.0002849900000000, -0.0006793200000000 ] - [ 0.0008580800000000, -0.0017601500000000, -0.0064181600000000 ] - [ -0.0001224200000000, 0.0000849600000000, 0.0010185800000000 ] - [ 0.0004284900000000, 0.0001372300000000, 0.0056615100000000 ] - [ -0.0005892900000000, -0.0007618100000000, -0.0005894000000000 ] - [ -0.0010956100000000, -0.0021537800000000, -0.0044545500000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001175400000000, 0.0010856900000000, 0.0102884600000000 ] - [ 0.0009569100000000, -0.0006184400000000, 0.0017013800000000 ] - [ 0.0012653700000000, -0.0030385700000000, 0.0061884200000000 ] - [ -0.0005518500000000, -0.0002653200000000, 0.0012236600000000 ] - [ -0.0027556500000000, -0.0041357300000000, -0.0052138300000000 ] - [ 0.0005702200000000, -0.0000628700000000, -0.0016039700000000 ] - [ 0.0007171400000000, -0.0013511400000000, -0.0023047000000000 ] - [ -0.0010990500000000, -0.0003614700000000, -0.0010508400000000 ] - [ 0.0000805800000000, -0.0001048300000000, 0.0012253500000000 ] - [ 0.0015849900000000, -0.0000510800000000, 0.0026443700000000 ] - [ 0.0002823000000000, -0.0007169100000000, 0.0007399500000000 ] - [ -0.0019539700000000, -0.0035098200000000, 0.0034876500000000 ] - [ -0.0000235900000000, -0.0006482400000000, -0.0016374200000000 ] - [ 0.0012267900000000, -0.0000567000000000, -0.0200786900000000 ] - [ -0.0006817200000000, -0.0002939000000000, -0.0015273900000000 ] - [ 0.0177792700000000, 0.0302106400000000, -0.0328913000000000 ] - [ 0.0010031200000000, -0.0001252600000000, 0.0023559600000000 ] - [ 0.0003057500000000, -0.0002393200000000, 0.0012622800000000 ] - [ 0.0000235300000000, 0.0014543900000000, -0.0189323900000000 ] - [ -0.0008834100000000, 0.0004132200000000, -0.0020336800000000 ] - [ -0.0026318000000000, 0.0038279600000000, 0.0035379900000000 ] - [ 0.0003182200000000, 0.0004971800000000, 0.0015235300000000 ] - [ 0.0057412700000000, -0.0029456500000000, -0.0205697700000000 ] - [ 0.0037013700000000, 0.0004158100000000, -0.0047156700000000 ] - [ 0.0048826300000000, 0.0016745100000000, 0.0031787900000000 ] - [ -0.0033942500000000, -0.0016529300000000, 0.0083643200000000 ] - [ 0.0003534600000000, -0.0001016000000000, -0.0019549900000000 ] - [ -0.0019601900000000, 0.0052884700000000, -0.0053829800000000 ] - [ -0.0003980100000000, 0.0000840400000000, 0.0019840600000000 ] - [ 0.0017388200000000, 0.0034734600000000, 0.0075493800000000 ] - [ -0.0010005200000000, 0.0004550800000000, -0.0011492700000000 ] - [ -0.0004274700000000, 0.0004952600000000, -0.0027171100000000 ] - [ -0.0005958000000000, 0.0016911400000000, -0.0037608300000000 ] - [ 0.0005121700000000, 0.0007309500000000, -0.0006602200000000 ] - [ -0.0283840500000000, -0.0377921800000000, 0.1417794100000000 ] - [ 0.0001740500000000, -0.0001080900000000, 0.0009984000000000 ] - [ -0.0015089700000000, -0.0002465600000000, -0.0044062800000000 ] - [ 0.0002505900000000, -0.0002707700000000, -0.0006878100000000 ] - [ 0.0024815800000000, -0.0101638400000000, -0.0108274500000000 ] - [ -0.0013070400000000, -0.0006558900000000, -0.0003441900000000 ] - [ 0.0084235600000000, 0.0168729100000000, -0.0218022600000000 ] - [ -0.0007255600000000, 0.0007876900000000, 0.0007936100000000 ] - [ -0.0001476300000000, 0.0008490900000000, 0.0004445200000000 ] - [ 0.0000761600000000, 0.0002532600000000, -0.0002860300000000 ] - [ -0.0092554700000000, 0.0012534100000000, -0.0104710100000000 ] - [ 0.0017832700000000, 0.0007251100000000, -0.0007900200000000 ] - [ -0.0007974500000000, 0.0010142000000000, 0.0003675400000000 ] - [ 0.0007545700000000, 0.0003631700000000, 0.0004083400000000 ] - [ -0.0010181100000000, -0.0010586800000000, 0.0007290900000000 ] - [ 0.0021055100000000, -0.0005750000000000, 0.0002564800000000 ] - [ 0.0002232200000000, 0.0020905600000000, 0.0074780600000000 ] - [ -0.0000631000000000, -0.0000068100000000, 0.0038870200000000 ] - [ 0.0000852900000000, 0.0002379600000000, -0.0007794200000000 ] - [ -0.0000564800000000, -0.0000074300000000, -0.0009752500000000 ] - [ -0.0006030700000000, -0.0000759700000000, 0.0036763300000000 ] - [ 0.0008978900000000, 0.0006339200000000, 0.0036216300000000 ] - [ 0.0013363100000000, -0.0019110600000000, -0.0031708800000000 ] - [ 0.0011463800000000, -0.0005469900000000, -0.0029349700000000 ] - [ -0.0000532100000000, 0.0003135600000000, 0.0010006700000000 ] - [ -0.0001193300000000, 0.0002948200000000, 0.0009985800000000 ] - [ 0.0001515000000000, 0.0020644600000000, -0.0032472300000000 ] - [ 0.0008503600000000, 0.0002343400000000, -0.0030305700000000 ] - [ 0.0006334800000000, -0.0005794700000000, 0.0000507500000000 ] - [ -0.0014456400000000, -0.0015148800000000, -0.0000187300000000 ] - [ 0.0012071400000000, 0.0003886600000000, 0.0011553100000000 ] - [ -0.0012340100000000, 0.0015499600000000, 0.0008534100000000 ] - [ 0.0015961400000000, -0.0002415000000000, -0.0001028500000000 ] - [ -0.0152224600000000, -0.0020115800000000, -0.0132907400000000 ] - [ -0.0001695400000000, -0.0003912200000000, -0.0006140500000000 ] - [ -0.0006083900000000, -0.0010492600000000, -0.0011752500000000 ] - [ -0.0005036500000000, 0.0006918500000000, 0.0006198500000000 ] - [ 0.0042086500000000, 0.0084431300000000, -0.0104046400000000 ] - [ -0.0001663300000000, -0.0008673100000000, 0.0007526800000000 ] - [ 0.0110045900000000, -0.0133249600000000, -0.0156595600000000 ] - [ 0.0000579000000000, 0.0002203700000000, 0.0009020800000000 ] - [ -0.0014028800000000, 0.0021655100000000, 0.0066599400000000 ] - [ 0.0002385700000000, -0.0000283900000000, -0.0008671700000000 ] - [ -0.0003185200000000, -0.0000813200000000, -0.0055057800000000 ] - [ 0.0000599500000000, -0.0004514400000000, 0.0005181600000000 ] - [ 0.0005600500000000, 0.0009946300000000, 0.0043697900000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0040475300000000, 0.0006069200000000, 0.0008230000000000 ] - [ -0.0020980300000000, -0.0000057700000000, -0.0000429200000000 ] - [ 0.0315089200000000, 0.0116780200000000, -0.0082448500000000 ] - [ -0.0091823600000000, 0.0006536500000000, -0.0033359600000000 ] - [ 0.0011734500000000, 0.0017442500000000, -0.0011717100000000 ] - [ -0.0014387900000000, -0.0004725800000000, -0.0002047000000000 ] - [ 0.0029182800000000, 0.0001465900000000, 0.0043431200000000 ] - [ -0.0029511100000000, -0.0001250500000000, -0.0010841800000000 ] - [ -0.0035623500000000, 0.0062099800000000, -0.0032939700000000 ] - [ 0.0026373200000000, -0.0054169200000000, 0.0019246900000000 ] - [ -0.0098874700000000, -0.0004020100000000, 0.0035053000000000 ] - [ 0.0116847700000000, -0.0016480800000000, -0.0024606000000000 ] - [ -0.0015684500000000, -0.0001285100000000, -0.0009749500000000 ] - [ 0.0018633400000000, -0.0003592400000000, 0.0000587800000000 ] - [ -0.0027467100000000, -0.0006412000000000, 0.0008771400000000 ] - [ 0.0011525100000000, -0.0000109700000000, -0.0043526500000000 ] - [ 0.0163529200000000, 0.0060047500000000, 0.0050005400000000 ] - [ -0.0062694100000000, -0.0014884700000000, -0.0019849900000000 ] - [ 0.0030853800000000, 0.0001692500000000, 0.0002228000000000 ] - [ -0.0022358500000000, 0.0005717800000000, -0.0008974200000000 ] - [ 0.0104059200000000, -0.0003522700000000, -0.0036066100000000 ] - [ -0.0078095600000000, -0.0003881900000000, 0.0029757800000000 ] - [ -0.0005996700000000, -0.0025530700000000, -0.0015875600000000 ] - [ -0.0023319800000000, 0.0004898800000000, 0.0000866000000000 ] - [ -0.0019695300000000, -0.0042709300000000, 0.0033799900000000 ] - [ 0.0014675400000000, 0.0065693900000000, -0.0012469500000000 ] - [ -0.0011117800000000, 0.0012668800000000, 0.0007289900000000 ] - [ -0.0007069400000000, -0.0027724200000000, -0.0022774400000000 ] - [ -0.0070095400000000, -0.0009650600000000, -0.0042196900000000 ] - [ 0.0060149100000000, 0.0104841700000000, 0.0124637600000000 ] - [ -0.0038153900000000, 0.0012524600000000, -0.0009587300000000 ] - [ 0.0045336500000000, -0.0019855800000000, 0.0015931300000000 ] - [ -0.0039831400000000, 0.0011569600000000, 0.0001999600000000 ] - [ 0.0043189900000000, 0.0001887700000000, -0.0003257700000000 ] - [ -0.0020848200000000, -0.0001092700000000, 0.0018542500000000 ] - [ 0.0013051000000000, 0.0000864700000000, 0.0000933200000000 ] - [ -0.1270250000000000, -0.0181415800000000, -0.0129718800000000 ] - [ 0.0067843400000000, -0.0006921400000000, 0.0005135100000000 ] - [ -0.0046372400000000, 0.0072415500000000, 0.0072216400000000 ] - [ 0.0023621500000000, -0.0003484200000000, -0.0002094400000000 ] - [ -0.0012629600000000, 0.0003433500000000, 0.0006118500000000 ] - [ 0.0011517600000000, -0.0000374900000000, 0.0006185500000000 ] - [ -0.0027796100000000, -0.0020729700000000, 0.0034699200000000 ] - [ 0.0026574800000000, 0.0006846700000000, -0.0012598000000000 ] - [ -0.0027138500000000, 0.0020170900000000, -0.0022691900000000 ] - [ 0.0023007300000000, -0.0013696400000000, 0.0015381000000000 ] - [ 0.0074280400000000, -0.0007992300000000, -0.0193552400000000 ] - [ 0.0032901200000000, 0.0006561400000000, 0.0028987600000000 ] - [ -0.0010730000000000, -0.0012307500000000, -0.0009674400000000 ] - [ 0.0019181800000000, 0.0010085900000000, 0.0007069600000000 ] - [ -0.0005784000000000, -0.0003179100000000, 0.0001818300000000 ] - [ 0.0000707600000000, -0.0002304500000000, 0.0003309800000000 ] - [ 0.0203392300000000, -0.0160395500000000, 0.0005794400000000 ] - [ 0.0111557900000000, 0.0061103300000000, 0.0002491900000000 ] - [ -0.0002244500000000, 0.0017477600000000, -0.0011441600000000 ] - [ 0.0005799500000000, 0.0002130400000000, 0.0005349500000000 ] - [ -0.0003648000000000, -0.0013553600000000, 0.0000819600000000 ] - [ 0.0006463700000000, -0.0008445800000000, -0.0003630200000000 ] - [ 0.0002881400000000, -0.0009712200000000, -0.0005193700000000 ] - [ 0.0006007600000000, 0.0006699100000000, 0.0002065100000000 ] - [ 0.0207261200000000, 0.0133456600000000, -0.0005033000000000 ] - [ 0.0204307300000000, -0.0106441800000000, 0.0024610100000000 ] - [ 0.0017137700000000, -0.0003420300000000, 0.0022400100000000 ] - [ 0.0028124200000000, 0.0016014400000000, -0.0089779100000000 ] - [ 0.0010210200000000, -0.0009256900000000, 0.0019473400000000 ] - [ -0.0007461100000000, 0.0008249300000000, -0.0002078300000000 ] - [ 0.0011883400000000, 0.0006057800000000, 0.0004456000000000 ] - [ -0.0005605100000000, -0.0014880600000000, -0.0016150300000000 ] - [ 0.0031117800000000, -0.0009738700000000, -0.0015785600000000 ] - [ -0.0016761900000000, 0.0097580300000000, 0.0108446700000000 ] - [ 0.0032967500000000, 0.0004136200000000, -0.0010055500000000 ] - [ -0.0005039100000000, -0.0091895500000000, 0.0154137500000000 ] - [ 0.0016534500000000, -0.0002639900000000, -0.0002811500000000 ] - [ -0.0009927000000000, -0.0003320600000000, 0.0008348600000000 ] - [ 0.0011110300000000, 0.0001229600000000, -0.0000260200000000 ] - [ -0.0022712100000000, 0.0002711700000000, 0.0017386200000000 ] - [ 0.0056654000000000, 0.0009452600000000, 0.0004006200000000 ] - [ -0.0066198100000000, -0.0042090800000000, -0.0010703400000000 ] - [ 0.0015715900000000, -0.0007535500000000, 0.0000228400000000 ] - [ -0.0029541200000000, -0.0001924800000000, 0.0003723100000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0027352400000000, -0.0008249400000000, -0.0010641000000000 ] - [ 0.0033607800000000, -0.0002304700000000, -0.0002122900000000 ] - [ -0.0316201100000000, -0.0105354700000000, 0.0073464800000000 ] - [ 0.0089490900000000, -0.0001423900000000, 0.0029263600000000 ] - [ -0.0008966400000000, -0.0012423900000000, 0.0007301300000000 ] - [ 0.0016873900000000, 0.0009826700000000, -0.0002494300000000 ] - [ -0.0041737800000000, -0.0003727300000000, -0.0046013800000000 ] - [ 0.0016753500000000, -0.0001008700000000, 0.0008414700000000 ] - [ 0.0048398600000000, -0.0059659400000000, 0.0030264000000000 ] - [ -0.0014130600000000, 0.0056915400000000, -0.0021744900000000 ] - [ 0.0096462400000000, -0.0001097000000000, -0.0039120300000000 ] - [ -0.0139749300000000, 0.0010274600000000, 0.0007026900000000 ] - [ 0.0018307600000000, -0.0003823000000000, 0.0005244400000000 ] - [ -0.0016295300000000, -0.0001497700000000, -0.0005100600000000 ] - [ 0.0014894800000000, 0.0008660900000000, -0.0011146900000000 ] - [ -0.0024292400000000, 0.0002353900000000, 0.0040765700000000 ] - [ -0.0148983800000000, -0.0071917900000000, -0.0051818500000000 ] - [ 0.0076247500000000, 0.0004816200000000, 0.0019261500000000 ] - [ -0.0028019000000000, 0.0001532500000000, -0.0002887800000000 ] - [ 0.0025002900000000, -0.0002515400000000, 0.0008339900000000 ] - [ -0.0099445500000000, 0.0005489500000000, 0.0043662400000000 ] - [ 0.0075640100000000, 0.0007132400000000, -0.0030809900000000 ] - [ -0.0007098700000000, 0.0015559600000000, 0.0015067700000000 ] - [ 0.0009807300000000, -0.0015123300000000, -0.0001938800000000 ] - [ 0.0033290800000000, 0.0052667700000000, -0.0034522900000000 ] - [ -0.0001869900000000, -0.0055706900000000, 0.0011724500000000 ] - [ 0.0013981900000000, -0.0015855300000000, -0.0007865700000000 ] - [ 0.0009436700000000, 0.0024196000000000, 0.0021848000000000 ] - [ 0.0067474000000000, 0.0006428400000000, 0.0041235100000000 ] - [ -0.0064207900000000, -0.0108198300000000, -0.0125351000000000 ] - [ 0.0024837500000000, -0.0002356600000000, 0.0008524800000000 ] - [ -0.0059150800000000, 0.0030190900000000, -0.0017071400000000 ] - [ 0.0045223000000000, 0.0000839200000000, -0.0002666000000000 ] - [ -0.0037859200000000, 0.0010131600000000, 0.0002674700000000 ] - [ 0.0019890200000000, 0.0000502500000000, -0.0017187500000000 ] - [ -0.0014012300000000, -0.0001334300000000, 0.0000517700000000 ] - [ 0.1284627500000000, 0.0174060500000000, 0.0144581300000000 ] - [ -0.0062405700000000, 0.0001781900000000, -0.0002895200000000 ] - [ 0.0038436400000000, -0.0068485800000000, -0.0069816200000000 ] - [ -0.0030742100000000, 0.0007793300000000, 0.0005254800000000 ] - [ 0.0013029200000000, -0.0003439900000000, 0.0005432400000000 ] - [ -0.0011045600000000, 0.0000390000000000, 0.0005485000000000 ] - [ 0.0031461800000000, 0.0026355300000000, -0.0044166300000000 ] - [ -0.0022832100000000, -0.0001390000000000, 0.0003545200000000 ] - [ 0.0023107900000000, -0.0014858500000000, 0.0013497700000000 ] - [ -0.0026704900000000, 0.0019264200000000, -0.0024730800000000 ] - [ -0.0074574100000000, 0.0008106000000000, 0.0203300500000000 ] - [ -0.0033287100000000, -0.0006576000000000, -0.0017650200000000 ] - [ 0.0017781800000000, 0.0016707800000000, 0.0012740600000000 ] - [ -0.0011848000000000, -0.0005770900000000, -0.0004131800000000 ] - [ 0.0000244000000000, -0.0001953300000000, 0.0000327400000000 ] - [ -0.0006123600000000, -0.0002793700000000, -0.0001087300000000 ] - [ -0.0199385700000000, 0.0157138000000000, -0.0004536700000000 ] - [ -0.0112180900000000, -0.0062596500000000, -0.0001027100000000 ] - [ -0.0003170900000000, -0.0005306800000000, 0.0010765400000000 ] - [ -0.0010984900000000, 0.0010061700000000, -0.0005877100000000 ] - [ 0.0008706400000000, 0.0001399300000000, -0.0001308500000000 ] - [ -0.0000942300000000, -0.0003711800000000, 0.0002991500000000 ] - [ -0.0003911300000000, 0.0010186400000000, 0.0006607300000000 ] - [ -0.0006851500000000, -0.0006265300000000, -0.0000430200000000 ] - [ -0.0199050800000000, -0.0126176700000000, 0.0006951600000000 ] - [ -0.0202004300000000, 0.0113756300000000, -0.0022671300000000 ] - [ -0.0024520300000000, -0.0000996700000000, -0.0019234200000000 ] - [ -0.0035589400000000, -0.0020479300000000, 0.0093854800000000 ] - [ -0.0009849200000000, 0.0009185000000000, -0.0007745200000000 ] - [ 0.0008033200000000, -0.0008335400000000, 0.0013753600000000 ] - [ -0.0008256400000000, -0.0011451600000000, -0.0013484600000000 ] - [ 0.0009535500000000, 0.0009409700000000, 0.0007003200000000 ] - [ -0.0034921700000000, 0.0004289900000000, 0.0006511700000000 ] - [ 0.0014078800000000, -0.0102461100000000, -0.0117065300000000 ] - [ -0.0033438000000000, -0.0004211800000000, 0.0021471800000000 ] - [ 0.0005652400000000, 0.0091766500000000, -0.0142448200000000 ] - [ -0.0009319400000000, -0.0001645300000000, 0.0005765800000000 ] - [ 0.0017062700000000, -0.0001011800000000, -0.0005265600000000 ] - [ -0.0016596800000000, 0.0003853300000000, 0.0002486900000000 ] - [ 0.0017214800000000, 0.0002513300000000, -0.0015187300000000 ] - [ -0.0055593200000000, -0.0008756200000000, -0.0002542800000000 ] - [ 0.0067639000000000, 0.0041559300000000, 0.0011973900000000 ] - [ -0.0021058400000000, -0.0004662800000000, -0.0000872500000000 ] - [ 0.0024327800000000, -0.0010180900000000, -0.0004225500000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011831800000000, -0.0114051600000000, -0.0014455900000000 ] - [ 0.0012858000000000, -0.0021888600000000, -0.0001234200000000 ] - [ 0.0077927100000000, 0.0370785100000000, -0.0124684900000000 ] - [ 0.0028215900000000, 0.0016077200000000, 0.0021408900000000 ] - [ 0.0010567200000000, -0.0022084100000000, 0.0003683000000000 ] - [ -0.0003460100000000, -0.0006280500000000, -0.0003635600000000 ] - [ -0.0007199800000000, 0.0015715200000000, -0.0020392100000000 ] - [ -0.0008381400000000, 0.0016824400000000, -0.0004456200000000 ] - [ 0.0026580700000000, -0.0049889500000000, 0.0018491600000000 ] - [ -0.0052186600000000, -0.0050259400000000, 0.0024447800000000 ] - [ 0.0019635100000000, 0.0060281800000000, -0.0003107000000000 ] - [ 0.0001568800000000, 0.0205177200000000, 0.0001668900000000 ] - [ 0.0002627600000000, -0.0016245500000000, -0.0003733500000000 ] - [ 0.0000549400000000, -0.0030340800000000, -0.0006701600000000 ] - [ -0.0007063800000000, 0.0006244500000000, -0.0000196900000000 ] - [ -0.0008281100000000, 0.0017163200000000, 0.0034626400000000 ] - [ 0.0092641700000000, -0.0067731000000000, -0.0116723400000000 ] - [ -0.0004626500000000, 0.0002422900000000, -0.0011013300000000 ] - [ -0.0002868000000000, -0.0035103600000000, 0.0001864100000000 ] - [ 0.0003764300000000, -0.0017365300000000, 0.0000377300000000 ] - [ 0.0005673100000000, 0.0153949200000000, 0.0018310000000000 ] - [ 0.0003722200000000, 0.0038627400000000, 0.0004231900000000 ] - [ -0.0027838500000000, -0.0037331900000000, -0.0024855600000000 ] - [ 0.0003034900000000, -0.0011037200000000, -0.0006226600000000 ] - [ -0.0004700100000000, -0.0021667600000000, 0.0009585400000000 ] - [ 0.0059866300000000, -0.0057223600000000, 0.0035626400000000 ] - [ 0.0010431000000000, -0.0011148100000000, -0.0008971900000000 ] - [ -0.0022997000000000, -0.0066996600000000, -0.0034485800000000 ] - [ -0.0016630100000000, 0.0008239800000000, -0.0021064700000000 ] - [ 0.0098948400000000, -0.0020080600000000, -0.0143809600000000 ] - [ -0.0001750000000000, 0.0012426200000000, 0.0000379500000000 ] - [ -0.0027411100000000, 0.0027673900000000, 0.0004392300000000 ] - [ 0.0009302300000000, 0.0178535800000000, -0.0034482800000000 ] - [ -0.0003985200000000, 0.0023469500000000, -0.0003988300000000 ] - [ 0.0001555100000000, 0.0015021300000000, 0.0000549600000000 ] - [ -0.0001091800000000, 0.0003076500000000, 0.0000902500000000 ] - [ -0.0181821700000000, -0.1131114100000000, 0.0248365000000000 ] - [ -0.0001544800000000, -0.0030678500000000, -0.0001654100000000 ] - [ 0.0050996100000000, 0.0036027800000000, 0.0115123700000000 ] - [ -0.0010025800000000, -0.0001128100000000, 0.0004747500000000 ] - [ 0.0001136800000000, 0.0030283800000000, 0.0008719700000000 ] - [ -0.0001405800000000, 0.0008138500000000, 0.0006355000000000 ] - [ -0.0004520100000000, 0.0020861400000000, -0.0062534900000000 ] - [ 0.0003467200000000, -0.0001606000000000, -0.0005689400000000 ] - [ 0.0016810800000000, 0.0020883700000000, -0.0024296400000000 ] - [ -0.0012759800000000, 0.0016482600000000, -0.0016300000000000 ] - [ -0.0030080800000000, -0.0069069200000000, 0.0044808200000000 ] - [ 0.0002696600000000, -0.0025695400000000, 0.0000518700000000 ] - [ -0.0011255600000000, 0.0025283000000000, 0.0021278600000000 ] - [ 0.0014705800000000, 0.0018423600000000, 0.0007236100000000 ] - [ -0.0002078900000000, 0.0008933600000000, 0.0004365300000000 ] - [ -0.0003049100000000, 0.0009546500000000, 0.0004397200000000 ] - [ -0.0164113300000000, 0.0044478800000000, -0.0022772500000000 ] - [ 0.0079122600000000, 0.0002999500000000, -0.0001944000000000 ] - [ 0.0005308700000000, -0.0005433900000000, 0.0014220300000000 ] - [ -0.0011666900000000, -0.0001211000000000, -0.0006150200000000 ] - [ 0.0005954200000000, 0.0028399800000000, 0.0004271600000000 ] - [ -0.0000574500000000, 0.0025041500000000, 0.0005680500000000 ] - [ -0.0007346300000000, -0.0002120200000000, 0.0000607800000000 ] - [ 0.0009982500000000, -0.0005329300000000, 0.0018854800000000 ] - [ 0.0113080300000000, 0.0006739400000000, 0.0003819800000000 ] - [ -0.0127232900000000, 0.0006478100000000, -0.0018617100000000 ] - [ -0.0005118400000000, -0.0024856000000000, 0.0000642300000000 ] - [ -0.0006001600000000, -0.0049895400000000, 0.0011403700000000 ] - [ -0.0004898900000000, 0.0009925300000000, -0.0003174400000000 ] - [ 0.0008563500000000, 0.0007529800000000, -0.0001437100000000 ] - [ 0.0009015800000000, 0.0006479400000000, 0.0001324900000000 ] - [ -0.0012848900000000, 0.0012138800000000, 0.0013847600000000 ] - [ -0.0012616000000000, -0.0004977600000000, 0.0003184600000000 ] - [ 0.0106774300000000, 0.0089297200000000, 0.0185678100000000 ] - [ 0.0001916000000000, -0.0008094300000000, -0.0003755800000000 ] - [ -0.0061597600000000, 0.0043352900000000, -0.0166024700000000 ] - [ 0.0003367500000000, 0.0009442500000000, -0.0001095700000000 ] - [ 0.0003428000000000, 0.0040083700000000, -0.0011841500000000 ] - [ -0.0004037200000000, 0.0006864100000000, 0.0001953300000000 ] - [ -0.0002635600000000, 0.0021143800000000, 0.0004527200000000 ] - [ 0.0002059300000000, 0.0013047100000000, 0.0000390300000000 ] - [ -0.0013445900000000, 0.0321316400000000, 0.0020359800000000 ] - [ -0.0003518300000000, -0.0012694300000000, -0.0000872900000000 ] - [ 0.0000642600000000, -0.0030704800000000, -0.0000846300000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023858100000000, 0.0111954900000000, 0.0011565000000000 ] - [ -0.0000073600000000, 0.0019701100000000, -0.0001280500000000 ] - [ -0.0068469700000000, -0.0348553600000000, 0.0104893300000000 ] - [ -0.0030886900000000, -0.0011009100000000, -0.0025914400000000 ] - [ -0.0008072700000000, 0.0027068500000000, -0.0008202800000000 ] - [ 0.0006037100000000, 0.0011320100000000, -0.0000828600000000 ] - [ -0.0005598600000000, -0.0017993300000000, 0.0017568400000000 ] - [ -0.0004274300000000, -0.0019105500000000, 0.0002009800000000 ] - [ -0.0014048200000000, 0.0052205100000000, -0.0021027600000000 ] - [ 0.0065721400000000, 0.0052492600000000, -0.0027138900000000 ] - [ -0.0021890800000000, -0.0065542100000000, -0.0001020800000000 ] - [ -0.0003908300000000, -0.0210166500000000, -0.0006429300000000 ] - [ -0.0000125300000000, 0.0011170600000000, -0.0000723400000000 ] - [ 0.0002038100000000, 0.0025316400000000, 0.0002162200000000 ] - [ -0.0005578600000000, -0.0003898700000000, -0.0002300400000000 ] - [ -0.0004442200000000, -0.0014851300000000, -0.0037245100000000 ] - [ -0.0077107400000000, 0.0051488500000000, 0.0112988000000000 ] - [ 0.0018054400000000, -0.0012645200000000, 0.0010058900000000 ] - [ 0.0005546200000000, 0.0038402600000000, -0.0002374500000000 ] - [ -0.0001062900000000, 0.0020646700000000, -0.0000944600000000 ] - [ -0.0008264500000000, -0.0150532200000000, -0.0019453300000000 ] - [ -0.0006773100000000, -0.0035496500000000, -0.0004992000000000 ] - [ 0.0014455500000000, 0.0027331100000000, 0.0023868100000000 ] - [ -0.0016470300000000, 0.0000956700000000, 0.0005220100000000 ] - [ 0.0018020900000000, 0.0032017800000000, -0.0010550900000000 ] - [ -0.0045888500000000, 0.0067706200000000, -0.0036228200000000 ] - [ -0.0007737900000000, 0.0007848400000000, 0.0008370700000000 ] - [ 0.0025674300000000, 0.0063695400000000, 0.0033883000000000 ] - [ 0.0013949700000000, -0.0011466500000000, 0.0020477100000000 ] - [ -0.0102076300000000, 0.0019096000000000, 0.0143924000000000 ] - [ -0.0011672200000000, -0.0002315100000000, -0.0001441800000000 ] - [ 0.0014131600000000, -0.0017832700000000, -0.0005312500000000 ] - [ -0.0004260800000000, -0.0168868500000000, 0.0034375800000000 ] - [ 0.0009268500000000, -0.0011366700000000, 0.0003409100000000 ] - [ -0.0002570800000000, -0.0015653400000000, 0.0000857100000000 ] - [ 0.0000081900000000, -0.0003596400000000, 0.0000623000000000 ] - [ 0.0173697600000000, 0.1108548100000000, -0.0227860400000000 ] - [ 0.0007054000000000, 0.0025628000000000, 0.0003888700000000 ] - [ -0.0057926800000000, -0.0032102000000000, -0.0111493600000000 ] - [ 0.0002878600000000, 0.0005341900000000, -0.0001756600000000 ] - [ -0.0000601700000000, -0.0030296400000000, 0.0003169000000000 ] - [ 0.0001797100000000, -0.0008050700000000, 0.0005255000000000 ] - [ 0.0008390500000000, -0.0015440200000000, 0.0053855200000000 ] - [ 0.0000393000000000, 0.0007119300000000, -0.0003429600000000 ] - [ -0.0020499500000000, -0.0015531100000000, 0.0015073000000000 ] - [ 0.0008981300000000, -0.0011112900000000, 0.0007239300000000 ] - [ 0.0028728800000000, 0.0069742100000000, -0.0031965200000000 ] - [ -0.0003108600000000, 0.0025849000000000, 0.0011114700000000 ] - [ 0.0018516200000000, -0.0020774300000000, -0.0018239700000000 ] - [ -0.0007600200000000, -0.0014131100000000, -0.0004233700000000 ] - [ -0.0003301300000000, -0.0014057800000000, -0.0002194700000000 ] - [ -0.0002473200000000, -0.0014683900000000, -0.0002172700000000 ] - [ 0.0166858600000000, -0.0044844200000000, 0.0024458600000000 ] - [ -0.0078622400000000, -0.0003293600000000, 0.0003393600000000 ] - [ -0.0010557500000000, 0.0017422400000000, -0.0014685200000000 ] - [ 0.0006432200000000, 0.0013236800000000, 0.0005586400000000 ] - [ -0.0000405700000000, -0.0040559300000000, -0.0004882400000000 ] - [ 0.0005483900000000, -0.0037200700000000, -0.0006253500000000 ] - [ 0.0006365800000000, 0.0002712500000000, 0.0000975000000000 ] - [ -0.0011021500000000, 0.0005915700000000, -0.0017495000000000 ] - [ -0.0107171700000000, -0.0001742300000000, -0.0001764900000000 ] - [ 0.0132408000000000, -0.0001944000000000, 0.0020722100000000 ] - [ -0.0002031800000000, 0.0020600700000000, 0.0002457800000000 ] - [ -0.0000735400000000, 0.0045715900000000, -0.0008995300000000 ] - [ 0.0005356900000000, -0.0010013400000000, 0.0014838000000000 ] - [ -0.0008229700000000, -0.0007558100000000, 0.0013137000000000 ] - [ -0.0005198100000000, -0.0011993300000000, -0.0010435500000000 ] - [ 0.0016587900000000, -0.0017637600000000, -0.0022871400000000 ] - [ 0.0008733600000000, -0.0000415400000000, -0.0012348200000000 ] - [ -0.0111710900000000, -0.0094355500000000, -0.0196323100000000 ] - [ -0.0002400200000000, 0.0007979700000000, 0.0015334600000000 ] - [ 0.0060799600000000, -0.0043581700000000, 0.0176560400000000 ] - [ 0.0003866800000000, -0.0013757200000000, 0.0004085500000000 ] - [ 0.0003641600000000, -0.0044405200000000, 0.0014707100000000 ] - [ -0.0001410000000000, -0.0001742300000000, 0.0000305500000000 ] - [ -0.0002814800000000, -0.0015974800000000, -0.0002392200000000 ] - [ -0.0001081200000000, -0.0012613200000000, 0.0001055900000000 ] - [ 0.0013943700000000, -0.0314761600000000, -0.0018872200000000 ] - [ -0.0001753700000000, 0.0000575100000000, 0.0000288300000000 ] - [ -0.0005843500000000, 0.0018660700000000, 0.0000320100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006650500000000, -0.0016476000000000, 0.0016552900000000 ] - [ 0.0004359100000000, -0.0002548000000000, 0.0008250800000000 ] - [ -0.0038517000000000, -0.0098934700000000, 0.0309320600000000 ] - [ -0.0005991900000000, 0.0004678300000000, 0.0017904300000000 ] - [ -0.0020164900000000, 0.0028253900000000, -0.0039725100000000 ] - [ 0.0002867000000000, 0.0002142700000000, -0.0018242400000000 ] - [ -0.0010236900000000, -0.0000653600000000, -0.0099666100000000 ] - [ -0.0016651400000000, 0.0000226300000000, -0.0024440900000000 ] - [ -0.0004457500000000, 0.0009259800000000, 0.0002044200000000 ] - [ 0.0019565400000000, 0.0018522500000000, 0.0028033700000000 ] - [ 0.0040023300000000, -0.0002824100000000, 0.0059966200000000 ] - [ -0.0028737600000000, -0.0015074700000000, 0.0190457100000000 ] - [ -0.0003244900000000, -0.0006648900000000, -0.0016764500000000 ] - [ 0.0006077900000000, -0.0008139000000000, -0.0023826500000000 ] - [ -0.0002505800000000, 0.0006080600000000, -0.0016949700000000 ] - [ -0.0002883400000000, 0.0001552200000000, -0.0098884600000000 ] - [ 0.0076112700000000, -0.0117579700000000, 0.0092028500000000 ] - [ -0.0001710300000000, -0.0006859900000000, 0.0020955600000000 ] - [ 0.0007187700000000, 0.0000334500000000, -0.0026462800000000 ] - [ -0.0004201100000000, -0.0000693800000000, -0.0015957500000000 ] - [ -0.0054490200000000, 0.0006409100000000, 0.0112396700000000 ] - [ 0.0033996400000000, 0.0007252900000000, 0.0034477700000000 ] - [ -0.0048561900000000, -0.0057966800000000, -0.0072595000000000 ] - [ -0.0000455000000000, -0.0006435200000000, -0.0021287100000000 ] - [ 0.0009259200000000, -0.0000199200000000, 0.0024127600000000 ] - [ -0.0010708700000000, 0.0044112100000000, 0.0058163200000000 ] - [ 0.0010381100000000, -0.0007366300000000, -0.0014989700000000 ] - [ -0.0029944900000000, -0.0059759000000000, -0.0062573600000000 ] - [ -0.0015608600000000, -0.0004546100000000, 0.0014192400000000 ] - [ 0.0112610400000000, -0.0127111600000000, -0.0000291200000000 ] - [ -0.0011161300000000, 0.0009684100000000, -0.0021566200000000 ] - [ 0.0013802200000000, 0.0029008600000000, -0.0077784100000000 ] - [ 0.0003775200000000, 0.0005765800000000, -0.0034233100000000 ] - [ 0.0007829100000000, 0.0006845400000000, -0.0007036000000000 ] - [ -0.0016676400000000, 0.0001282800000000, 0.0045955000000000 ] - [ 0.0002321600000000, -0.0000560600000000, 0.0008726200000000 ] - [ -0.0138337300000000, 0.0231617900000000, -0.1312416600000000 ] - [ 0.0006852900000000, -0.0005384000000000, -0.0009981400000000 ] - [ 0.0072460200000000, 0.0172825600000000, 0.0204305800000000 ] - [ -0.0008835900000000, 0.0007876600000000, 0.0000186900000000 ] - [ -0.0003632200000000, 0.0013646100000000, 0.0010684700000000 ] - [ 0.0000890600000000, 0.0002023400000000, 0.0007755300000000 ] - [ 0.0021284600000000, -0.0071990200000000, 0.0090380100000000 ] - [ -0.0003104800000000, -0.0004471600000000, 0.0001018600000000 ] - [ -0.0020260900000000, -0.0015216500000000, -0.0011840100000000 ] - [ 0.0013023300000000, 0.0000113400000000, -0.0009677400000000 ] - [ -0.0191225500000000, 0.0011160600000000, 0.0190848700000000 ] - [ 0.0025402800000000, -0.0002093700000000, 0.0001436600000000 ] - [ -0.0013169300000000, 0.0018818800000000, 0.0010077700000000 ] - [ 0.0022073200000000, 0.0012944500000000, 0.0003938800000000 ] - [ -0.0003465400000000, 0.0000705900000000, 0.0015362600000000 ] - [ -0.0005026400000000, 0.0000647800000000, 0.0015106300000000 ] - [ 0.0027031100000000, -0.0033185900000000, -0.0073303900000000 ] - [ -0.0001498700000000, -0.0003757600000000, -0.0037097100000000 ] - [ 0.0007874300000000, -0.0013053900000000, 0.0040034800000000 ] - [ 0.0008961300000000, 0.0005858000000000, 0.0027932900000000 ] - [ 0.0005125400000000, -0.0007710400000000, -0.0009537300000000 ] - [ 0.0002525800000000, -0.0005981800000000, -0.0009003800000000 ] - [ 0.0003063300000000, 0.0008188300000000, 0.0032212000000000 ] - [ 0.0007208400000000, -0.0003926300000000, 0.0034407100000000 ] - [ 0.0026072700000000, 0.0022142100000000, -0.0060710000000000 ] - [ -0.0002485400000000, -0.0000579800000000, -0.0060429500000000 ] - [ 0.0018299200000000, -0.0005307000000000, 0.0001901300000000 ] - [ -0.0100205500000000, -0.0023361600000000, 0.0078001500000000 ] - [ 0.0008922800000000, -0.0003245200000000, 0.0010335500000000 ] - [ -0.0008532400000000, -0.0009313800000000, 0.0010137300000000 ] - [ 0.0020115200000000, 0.0007959100000000, 0.0000674300000000 ] - [ -0.0016097600000000, 0.0013863400000000, 0.0008021900000000 ] - [ -0.0010325200000000, 0.0005319600000000, -0.0015175700000000 ] - [ 0.0113590400000000, 0.0185102200000000, 0.0188731600000000 ] - [ -0.0005339000000000, -0.0007986100000000, -0.0003607000000000 ] - [ 0.0108676400000000, -0.0185846800000000, 0.0232044900000000 ] - [ 0.0003536000000000, -0.0000961300000000, 0.0002107200000000 ] - [ -0.0001139700000000, 0.0002475300000000, 0.0004431700000000 ] - [ -0.0001409800000000, 0.0001749200000000, 0.0010062800000000 ] - [ -0.0019068300000000, -0.0000909000000000, 0.0042240100000000 ] - [ 0.0006666300000000, 0.0001546800000000, -0.0007164500000000 ] - [ -0.0007238000000000, 0.0038778300000000, -0.0064885600000000 ] - [ 0.0000843600000000, -0.0004944300000000, 0.0008455100000000 ] - [ -0.0000011300000000, 0.0002830000000000, 0.0051719400000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006236600000000, 0.0014051300000000, -0.0018518500000000 ] - [ 0.0008204800000000, 0.0000179600000000, -0.0010479900000000 ] - [ 0.0042423300000000, 0.0114923000000000, -0.0319201000000000 ] - [ 0.0003154900000000, 0.0000370500000000, -0.0022702300000000 ] - [ 0.0022532500000000, -0.0023027200000000, 0.0035244600000000 ] - [ -0.0000219500000000, 0.0002931100000000, 0.0013892800000000 ] - [ -0.0002370900000000, -0.0001615800000000, 0.0097240500000000 ] - [ 0.0004140600000000, -0.0002602500000000, 0.0021869800000000 ] - [ 0.0017100600000000, -0.0007122800000000, -0.0004180300000000 ] - [ -0.0006963100000000, -0.0016163900000000, -0.0030044400000000 ] - [ -0.0042512100000000, -0.0002178200000000, -0.0064918800000000 ] - [ 0.0017659300000000, 0.0009378800000000, -0.0200076900000000 ] - [ 0.0005767200000000, 0.0001546500000000, 0.0012355700000000 ] - [ -0.0003388700000000, 0.0003047400000000, 0.0019470400000000 ] - [ -0.0010268800000000, -0.0003778600000000, 0.0014506000000000 ] - [ -0.0009671100000000, 0.0000888100000000, 0.0096391000000000 ] - [ -0.0061506100000000, 0.0104565400000000, -0.0095248400000000 ] - [ 0.0015028400000000, -0.0003465100000000, -0.0022316000000000 ] - [ -0.0004611000000000, 0.0002876000000000, 0.0025707300000000 ] - [ 0.0006922600000000, 0.0003986500000000, 0.0015345900000000 ] - [ 0.0060475300000000, -0.0004357600000000, -0.0104193900000000 ] - [ -0.0036606800000000, -0.0004003300000000, -0.0034474500000000 ] - [ 0.0034859300000000, 0.0047312600000000, 0.0071332600000000 ] - [ -0.0012867900000000, -0.0003867400000000, 0.0020293800000000 ] - [ 0.0004205300000000, 0.0010555400000000, -0.0025380800000000 ] - [ 0.0024153200000000, -0.0033740700000000, -0.0059800700000000 ] - [ -0.0007724500000000, 0.0004157700000000, 0.0014267100000000 ] - [ 0.0032627200000000, 0.0056522200000000, 0.0061864500000000 ] - [ 0.0012917200000000, 0.0001357600000000, -0.0014358700000000 ] - [ -0.0115156400000000, 0.0124158700000000, 0.0001654600000000 ] - [ -0.0002308000000000, 0.0000569500000000, 0.0020594300000000 ] - [ -0.0026981300000000, -0.0018563000000000, 0.0076521800000000 ] - [ 0.0001648300000000, 0.0006922900000000, 0.0033243100000000 ] - [ -0.0002474200000000, 0.0005557600000000, 0.0006280000000000 ] - [ 0.0015820100000000, -0.0001630400000000, -0.0044447900000000 ] - [ -0.0003064500000000, 0.0000185500000000, -0.0007193900000000 ] - [ 0.0135743100000000, -0.0244628500000000, 0.1319386100000000 ] - [ -0.0001268800000000, 0.0000238300000000, 0.0012318000000000 ] - [ -0.0078411100000000, -0.0165314200000000, -0.0197722300000000 ] - [ 0.0001672000000000, -0.0003552100000000, 0.0002746200000000 ] - [ 0.0004107300000000, -0.0013650100000000, 0.0000735500000000 ] - [ -0.0000375200000000, -0.0002149200000000, 0.0003803900000000 ] - [ -0.0017351000000000, 0.0076269700000000, -0.0098223700000000 ] - [ 0.0006763900000000, 0.0010060900000000, -0.0010356100000000 ] - [ 0.0016566100000000, 0.0020723700000000, 0.0002750800000000 ] - [ -0.0016796800000000, 0.0005502000000000, 0.0000559900000000 ] - [ 0.0193804200000000, -0.0011329500000000, -0.0181353100000000 ] - [ -0.0025891900000000, 0.0002031600000000, 0.0010377700000000 ] - [ 0.0020325900000000, -0.0014335700000000, -0.0006829200000000 ] - [ -0.0015092300000000, -0.0008726500000000, -0.0000842100000000 ] - [ -0.0002004800000000, -0.0005879600000000, -0.0013085800000000 ] - [ -0.0000628600000000, -0.0005842200000000, -0.0012695900000000 ] - [ -0.0027010400000000, 0.0032974800000000, 0.0074009500000000 ] - [ 0.0002940200000000, 0.0003657900000000, 0.0038473000000000 ] - [ -0.0013124900000000, 0.0025448200000000, -0.0040708100000000 ] - [ -0.0014443000000000, 0.0006481400000000, -0.0028687400000000 ] - [ 0.0000175400000000, -0.0004529200000000, 0.0008823200000000 ] - [ 0.0002913400000000, -0.0006345500000000, 0.0008231200000000 ] - [ -0.0003819400000000, -0.0007838000000000, -0.0030688600000000 ] - [ -0.0008171500000000, 0.0004318800000000, -0.0032851900000000 ] - [ -0.0021277300000000, -0.0017200300000000, 0.0062584700000000 ] - [ 0.0009315700000000, 0.0004967800000000, 0.0062745500000000 ] - [ -0.0025271300000000, 0.0000955300000000, 0.0000999100000000 ] - [ 0.0091468700000000, 0.0018855400000000, -0.0073983100000000 ] - [ -0.0008357900000000, 0.0003301900000000, 0.0001138800000000 ] - [ 0.0008957100000000, 0.0009299700000000, 0.0001319000000000 ] - [ -0.0016284800000000, -0.0013474800000000, -0.0009942100000000 ] - [ 0.0019650900000000, -0.0019439700000000, -0.0017372800000000 ] - [ 0.0006696400000000, -0.0010959400000000, 0.0006060000000000 ] - [ -0.0118838200000000, -0.0193039200000000, -0.0199813000000000 ] - [ 0.0004926700000000, 0.0008076100000000, 0.0015354300000000 ] - [ -0.0110961000000000, 0.0188986400000000, -0.0222969400000000 ] - [ 0.0003713300000000, -0.0003305500000000, 0.0000887500000000 ] - [ 0.0008196200000000, -0.0006805000000000, -0.0001227400000000 ] - [ -0.0004080300000000, 0.0003355400000000, -0.0007694500000000 ] - [ 0.0013466000000000, 0.0005962000000000, -0.0039787000000000 ] - [ -0.0005772700000000, -0.0001173700000000, 0.0008627200000000 ] - [ 0.0008203800000000, -0.0039388900000000, 0.0065832700000000 ] - [ -0.0006180500000000, -0.0007356500000000, -0.0009155100000000 ] - [ -0.0005374300000000, -0.0015131600000000, -0.0052313700000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0062896600000000, 0.0010121900000000, 0.0025105700000000 ] - [ -0.0024900100000000, -0.0006079600000000, -0.0001398500000000 ] - [ 0.0067768700000000, -0.0005710200000000, -0.0011974300000000 ] - [ -0.0036904100000000, 0.0004863800000000, -0.0005619600000000 ] - [ 0.0025114300000000, 0.0003540100000000, -0.0002100900000000 ] - [ -0.0023640900000000, 0.0003088500000000, -0.0004334300000000 ] - [ 0.0042996200000000, 0.0030417400000000, -0.0027717000000000 ] - [ -0.0034967100000000, -0.0002146600000000, 0.0003189000000000 ] - [ 0.0000993400000000, 0.0006157800000000, 0.0012612600000000 ] - [ 0.0008211200000000, -0.0004277500000000, -0.0007529000000000 ] - [ -0.0011250400000000, 0.0024049400000000, 0.0013330700000000 ] - [ -0.0012982200000000, -0.0008570600000000, -0.0020471200000000 ] - [ -0.0029465000000000, -0.0046050400000000, -0.0036922800000000 ] - [ 0.0036818200000000, 0.0037948300000000, 0.0026029100000000 ] - [ -0.0048489300000000, -0.0005604700000000, -0.0016794600000000 ] - [ 0.0000621300000000, 0.0005958200000000, 0.0023530200000000 ] - [ 0.0040615300000000, -0.0019008400000000, -0.0011399800000000 ] - [ -0.0016559900000000, -0.0001530100000000, -0.0000401800000000 ] - [ 0.0029823700000000, 0.0003009900000000, -0.0004770100000000 ] - [ -0.0021499100000000, -0.0003851100000000, -0.0002611200000000 ] - [ 0.0274551100000000, -0.0250808400000000, -0.0087279000000000 ] - [ -0.0089358900000000, 0.0000758300000000, -0.0026544000000000 ] - [ 0.0321659000000000, 0.0198416700000000, 0.0250865200000000 ] - [ -0.0084403500000000, -0.0011820500000000, 0.0025122100000000 ] - [ 0.0003163200000000, -0.0020396900000000, 0.0015879900000000 ] - [ -0.0020442900000000, 0.0012913100000000, -0.0025621400000000 ] - [ -0.0003560200000000, 0.0000349200000000, -0.0008809500000000 ] - [ 0.0003335500000000, -0.0002484200000000, 0.0000222100000000 ] - [ -0.0104038600000000, -0.0006123400000000, 0.0048815700000000 ] - [ 0.0703902300000000, -0.0082163800000000, 0.0234841300000000 ] - [ -0.0045387800000000, 0.0054901700000000, -0.0043711200000000 ] - [ 0.0028159000000000, -0.0054290300000000, 0.0041380500000000 ] - [ -0.0008464300000000, 0.0002733900000000, -0.0001209200000000 ] - [ 0.0014531800000000, 0.0006427200000000, -0.0003540200000000 ] - [ -0.0036184600000000, -0.0017812200000000, -0.0027594300000000 ] - [ 0.0026798000000000, 0.0006446700000000, 0.0010337200000000 ] - [ -0.0039103800000000, 0.0051578000000000, 0.0076646200000000 ] - [ 0.0029888500000000, -0.0009032400000000, -0.0004120700000000 ] - [ -0.1802213800000000, 0.0150845700000000, -0.0577173400000000 ] - [ 0.0051586600000000, -0.0000144600000000, 0.0006698400000000 ] - [ -0.0043743700000000, -0.0005309000000000, 0.0000191100000000 ] - [ 0.0043034300000000, 0.0002075000000000, 0.0006068100000000 ] - [ -0.0046986400000000, -0.0002586800000000, -0.0003948900000000 ] - [ 0.0052275500000000, 0.0000862700000000, -0.0011465400000000 ] - [ -0.0027175200000000, 0.0011710000000000, -0.0003448800000000 ] - [ 0.0012639800000000, 0.0001764100000000, -0.0000826500000000 ] - [ -0.0025375200000000, -0.0011142000000000, 0.0013690300000000 ] - [ 0.0013662700000000, 0.0000939000000000, 0.0008624400000000 ] - [ -0.0006631900000000, 0.0001894300000000, 0.0005840800000000 ] - [ 0.0013618100000000, 0.0002640300000000, -0.0000675100000000 ] - [ -0.0017011200000000, 0.0012300300000000, 0.0017880600000000 ] - [ 0.0012774100000000, -0.0013698700000000, -0.0017303600000000 ] - [ -0.0017346900000000, -0.0007478900000000, -0.0013086000000000 ] - [ 0.0014422000000000, 0.0008506200000000, 0.0018201500000000 ] - [ 0.0041902000000000, -0.0010497500000000, 0.0093007900000000 ] - [ 0.0012433600000000, 0.0011150200000000, -0.0013728300000000 ] - [ -0.0007735700000000, -0.0000077500000000, -0.0008265300000000 ] - [ 0.0015179200000000, -0.0010873100000000, 0.0003916800000000 ] - [ -0.0008686400000000, -0.0011517600000000, 0.0011710900000000 ] - [ 0.0009394300000000, 0.0005506400000000, -0.0009090100000000 ] - [ 0.0034591800000000, 0.0005101300000000, -0.0094988900000000 ] - [ 0.0023563400000000, 0.0004130700000000, 0.0022803100000000 ] - [ 0.0172948500000000, -0.0111441200000000, 0.0027146100000000 ] - [ 0.0170512900000000, 0.0117987600000000, 0.0004575000000000 ] - [ -0.0001678200000000, -0.0000886100000000, 0.0006848600000000 ] - [ -0.0000308600000000, 0.0001833700000000, 0.0002265500000000 ] - [ 0.0144024300000000, 0.0102082900000000, 0.0019453900000000 ] - [ 0.0128855400000000, -0.0090548500000000, -0.0056545500000000 ] - [ 0.0003161400000000, -0.0006078300000000, -0.0004180200000000 ] - [ -0.0001124500000000, 0.0004729500000000, 0.0003573300000000 ] - [ 0.0018128000000000, 0.0001175700000000, 0.0003617300000000 ] - [ -0.0001826300000000, 0.0001887200000000, 0.0016438100000000 ] - [ 0.0007955200000000, 0.0000835800000000, 0.0001343300000000 ] - [ 0.0001556000000000, -0.0009443600000000, 0.0009700300000000 ] - [ 0.0010060500000000, 0.0002315800000000, 0.0001355500000000 ] - [ -0.0016186900000000, 0.0002520700000000, 0.0005725400000000 ] - [ 0.0023288100000000, 0.0004938900000000, -0.0004607200000000 ] - [ -0.0025560400000000, -0.0072800500000000, 0.0107792500000000 ] - [ 0.0024008300000000, -0.0011067000000000, 0.0008442400000000 ] - [ -0.0036229400000000, 0.0009937900000000, -0.0033011100000000 ]- atom: 39 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0050366800000000, -0.0012496200000000, -0.0027746400000000 ] - [ 0.0037430300000000, 0.0003540000000000, -0.0000780400000000 ] - [ -0.0070325100000000, 0.0010776200000000, 0.0007442300000000 ] - [ 0.0034294000000000, 0.0000103000000000, 0.0001322600000000 ] - [ -0.0022102000000000, 0.0001415600000000, -0.0002007100000000 ] - [ 0.0026259900000000, 0.0001909800000000, -0.0000108900000000 ] - [ -0.0055348000000000, -0.0033000800000000, 0.0025580000000000 ] - [ 0.0022440700000000, -0.0000323700000000, -0.0005574500000000 ] - [ 0.0011662900000000, -0.0003642900000000, -0.0014854300000000 ] - [ 0.0004157300000000, 0.0006860500000000, 0.0005310400000000 ] - [ 0.0008746200000000, -0.0029064700000000, -0.0017714800000000 ] - [ 0.0010065800000000, 0.0003557800000000, 0.0016145900000000 ] - [ 0.0032211100000000, 0.0041007600000000, 0.0032447700000000 ] - [ -0.0034753800000000, -0.0043114100000000, -0.0030624000000000 ] - [ 0.0036101900000000, 0.0008121000000000, 0.0014453500000000 ] - [ -0.0013459600000000, -0.0003570300000000, -0.0025996200000000 ] - [ -0.0027096800000000, 0.0008693700000000, 0.0010292500000000 ] - [ 0.0030016000000000, -0.0008738100000000, -0.0000602700000000 ] - [ -0.0027007500000000, 0.0000381900000000, 0.0004397400000000 ] - [ 0.0024168700000000, 0.0007131900000000, 0.0001993800000000 ] - [ -0.0278925100000000, 0.0247663000000000, 0.0083239100000000 ] - [ 0.0086877900000000, 0.0002487300000000, 0.0026264200000000 ] - [ -0.0335032800000000, -0.0200765700000000, -0.0244083900000000 ] - [ 0.0071171800000000, 0.0001565200000000, -0.0026411300000000 ] - [ 0.0010387300000000, 0.0030709300000000, -0.0016918900000000 ] - [ 0.0033680600000000, -0.0002664600000000, 0.0024621500000000 ] - [ 0.0006337500000000, -0.0003599600000000, 0.0008250900000000 ] - [ -0.0000859800000000, -0.0000737900000000, -0.0000791100000000 ] - [ 0.0101122700000000, 0.0002823300000000, -0.0049052700000000 ] - [ -0.0751319200000000, 0.0084760900000000, -0.0259915600000000 ] - [ 0.0032107600000000, -0.0044515500000000, 0.0042462100000000 ] - [ -0.0042295400000000, 0.0064884200000000, -0.0042705800000000 ] - [ 0.0013920800000000, 0.0009641200000000, 0.0000435100000000 ] - [ -0.0009185900000000, 0.0005915000000000, 0.0002738600000000 ] - [ 0.0035761800000000, 0.0017101300000000, 0.0028759200000000 ] - [ -0.0027709800000000, -0.0006901900000000, -0.0008713700000000 ] - [ 0.0045569100000000, -0.0057131000000000, -0.0074485700000000 ] - [ -0.0024411500000000, 0.0003878700000000, 0.0006311400000000 ] - [ 0.1839712000000000, -0.0153400600000000, 0.0600813800000000 ] - [ -0.0058824600000000, 0.0004462100000000, -0.0003653400000000 ] - [ 0.0044446500000000, 0.0004741900000000, 0.0011354900000000 ] - [ -0.0042613100000000, -0.0002009400000000, 0.0005487100000000 ] - [ 0.0050784300000000, 0.0008997600000000, -0.0005600000000000 ] - [ -0.0048561800000000, 0.0004576000000000, 0.0002194300000000 ] - [ 0.0023440300000000, -0.0006186300000000, -0.0005863200000000 ] - [ -0.0016403800000000, 0.0003892400000000, -0.0008574300000000 ] - [ 0.0024844100000000, 0.0011022700000000, -0.0002142000000000 ] - [ -0.0014082700000000, -0.0000981600000000, 0.0002918600000000 ] - [ 0.0013853500000000, 0.0002517400000000, -0.0002754500000000 ] - [ -0.0006466100000000, 0.0001580800000000, 0.0003696000000000 ] - [ 0.0011429500000000, -0.0017459800000000, -0.0015669300000000 ] - [ -0.0018264000000000, 0.0008659000000000, 0.0019838400000000 ] - [ 0.0018130800000000, 0.0006932800000000, 0.0014509600000000 ] - [ -0.0013432300000000, -0.0009054700000000, -0.0016897900000000 ] - [ -0.0047375700000000, 0.0022770100000000, -0.0093212200000000 ] - [ -0.0017726600000000, 0.0001161600000000, 0.0013113600000000 ] - [ 0.0013055300000000, -0.0012278200000000, 0.0007475300000000 ] - [ -0.0009742500000000, -0.0001440000000000, -0.0004764700000000 ] - [ 0.0007674200000000, 0.0011944700000000, -0.0010135600000000 ] - [ -0.0010231600000000, -0.0005045500000000, 0.0010678900000000 ] - [ -0.0029184600000000, -0.0000054000000000, 0.0096617200000000 ] - [ -0.0017921700000000, 0.0001045600000000, -0.0020524900000000 ] - [ -0.0177981400000000, 0.0105474000000000, -0.0023927200000000 ] - [ -0.0180448000000000, -0.0124724900000000, -0.0001247800000000 ] - [ 0.0001957100000000, 0.0000927900000000, 0.0004698800000000 ] - [ 0.0000968600000000, -0.0001808800000000, 0.0009327800000000 ] - [ -0.0138799400000000, -0.0106259700000000, -0.0028530400000000 ] - [ -0.0126990500000000, 0.0086681500000000, 0.0047945800000000 ] - [ -0.0006967500000000, 0.0000427100000000, -0.0005206400000000 ] - [ -0.0002469500000000, -0.0010275500000000, -0.0012824700000000 ] - [ -0.0018635100000000, -0.0001124600000000, 0.0007956100000000 ] - [ 0.0001462200000000, -0.0001870300000000, -0.0004895700000000 ] - [ -0.0000812400000000, -0.0005074100000000, 0.0001633300000000 ] - [ 0.0005652700000000, 0.0005091900000000, -0.0006713100000000 ] - [ -0.0015663100000000, 0.0002848900000000, 0.0001104900000000 ] - [ 0.0010820900000000, 0.0002646900000000, -0.0003622600000000 ] - [ -0.0022369400000000, -0.0004384400000000, 0.0005932200000000 ] - [ 0.0027552800000000, 0.0073839100000000, -0.0106846500000000 ] - [ -0.0029396100000000, -0.0001232700000000, -0.0009134400000000 ] - [ 0.0031285400000000, -0.0022237900000000, 0.0032064100000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001808500000000, -0.0084090900000000, 0.0081856900000000 ] - [ 0.0011031400000000, -0.0006008400000000, 0.0009530300000000 ] - [ -0.0000305800000000, 0.0074167100000000, -0.0015788700000000 ] - [ -0.0000602800000000, 0.0012490400000000, -0.0005073100000000 ] - [ 0.0004098600000000, -0.0099842900000000, 0.0003044000000000 ] - [ 0.0002741700000000, -0.0021660600000000, 0.0001121800000000 ] - [ 0.0015180800000000, 0.0014683500000000, 0.0014593400000000 ] - [ -0.0005651200000000, 0.0005494000000000, 0.0000161900000000 ] - [ 0.0008723800000000, -0.0031583900000000, -0.0002636700000000 ] - [ 0.0003857600000000, -0.0030455000000000, -0.0001393600000000 ] - [ 0.0010323500000000, 0.0000328200000000, -0.0014602500000000 ] - [ -0.0048664100000000, 0.0007691300000000, -0.0028434500000000 ] - [ -0.0013043800000000, -0.0037944900000000, -0.0019169500000000 ] - [ 0.0050378100000000, -0.0060116300000000, -0.0028858800000000 ] - [ -0.0016725500000000, 0.0013748400000000, -0.0008469300000000 ] - [ 0.0004802900000000, 0.0062494000000000, -0.0019394400000000 ] - [ 0.0016844700000000, -0.0051287600000000, -0.0022524900000000 ] - [ 0.0004842800000000, -0.0013531100000000, -0.0005694100000000 ] - [ -0.0015954500000000, -0.0027641100000000, -0.0027559900000000 ] - [ 0.0004523700000000, -0.0003097700000000, -0.0007527000000000 ] - [ -0.0235745800000000, 0.0615424700000000, 0.0248150600000000 ] - [ -0.0022102200000000, 0.0010929400000000, -0.0017062600000000 ] - [ 0.0218472700000000, 0.0438835700000000, 0.0356077400000000 ] - [ 0.0020131400000000, 0.0018263800000000, -0.0013673700000000 ] - [ 0.0001580500000000, 0.0023403500000000, -0.0001999000000000 ] - [ 0.0037743500000000, 0.0015960600000000, 0.0013699600000000 ] - [ 0.0000478200000000, -0.0019585600000000, -0.0003266200000000 ] - [ 0.0001443400000000, -0.0027889700000000, -0.0004287300000000 ] - [ -0.0003546700000000, 0.0071038100000000, 0.0013874000000000 ] - [ -0.0079962600000000, 0.0161078200000000, 0.0008391600000000 ] - [ 0.0007296700000000, -0.0026000200000000, 0.0030694900000000 ] - [ -0.0066372100000000, -0.0043884000000000, 0.0051550600000000 ] - [ 0.0001840600000000, 0.0040902000000000, -0.0010402200000000 ] - [ 0.0001903600000000, 0.0016086600000000, -0.0002377700000000 ] - [ -0.0036507700000000, 0.0037634800000000, 0.0104275300000000 ] - [ 0.0006818800000000, -0.0003197200000000, 0.0009465900000000 ] - [ 0.0072658200000000, 0.0031545300000000, 0.0169211100000000 ] - [ -0.0002903100000000, -0.0005771700000000, 0.0006864100000000 ] - [ 0.0131064000000000, -0.1695992800000000, -0.0777674900000000 ] - [ -0.0005858800000000, -0.0026001200000000, -0.0007458700000000 ] - [ -0.0009358600000000, 0.0218263900000000, 0.0029457900000000 ] - [ 0.0000986800000000, 0.0015295000000000, 0.0004195700000000 ] - [ 0.0000107800000000, 0.0229506300000000, -0.0073260500000000 ] - [ 0.0000078100000000, 0.0018998100000000, -0.0011057800000000 ] - [ 0.0011193400000000, -0.0006151000000000, 0.0002341500000000 ] - [ -0.0002141200000000, -0.0001965300000000, -0.0001442500000000 ] - [ -0.0013490000000000, -0.0005207100000000, 0.0021076900000000 ] - [ -0.0000068600000000, -0.0003485400000000, 0.0008948900000000 ] - [ 0.0003902500000000, 0.0015107000000000, 0.0006415200000000 ] - [ 0.0003032800000000, 0.0011137500000000, 0.0005165300000000 ] - [ 0.0011831300000000, 0.0020349000000000, 0.0017677000000000 ] - [ -0.0010696900000000, 0.0013719100000000, 0.0011981400000000 ] - [ -0.0011698600000000, 0.0013243300000000, 0.0013412100000000 ] - [ 0.0008653700000000, 0.0010173400000000, 0.0008680000000000 ] - [ 0.0009051700000000, -0.0029060200000000, 0.0016156400000000 ] - [ -0.0005796300000000, -0.0012773000000000, 0.0005260000000000 ] - [ 0.0016366000000000, 0.0006305200000000, -0.0012780800000000 ] - [ -0.0004786500000000, 0.0003266200000000, -0.0001247900000000 ] - [ -0.0010947100000000, 0.0011607500000000, -0.0012170000000000 ] - [ 0.0002052500000000, 0.0009390900000000, -0.0002866400000000 ] - [ -0.0015600600000000, -0.0045036600000000, 0.0022421300000000 ] - [ 0.0003859900000000, -0.0020180400000000, 0.0004285500000000 ] - [ -0.0124373400000000, 0.0019472900000000, -0.0020423800000000 ] - [ 0.0104702400000000, 0.0019669400000000, 0.0005054700000000 ] - [ -0.0001025300000000, 0.0031925100000000, 0.0002945500000000 ] - [ -0.0000092300000000, 0.0030704600000000, 0.0004520600000000 ] - [ 0.0106085700000000, 0.0020687900000000, 0.0002526800000000 ] - [ -0.0105017400000000, 0.0018306800000000, 0.0017622000000000 ] - [ -0.0005961500000000, 0.0001415900000000, -0.0001946400000000 ] - [ 0.0007764700000000, 0.0020359100000000, 0.0014670200000000 ] - [ -0.0002364600000000, -0.0005639200000000, 0.0013405500000000 ] - [ 0.0003398700000000, -0.0034816900000000, 0.0016615900000000 ] - [ 0.0006557500000000, 0.0000146600000000, 0.0002705900000000 ] - [ -0.0003748600000000, 0.0016562700000000, 0.0005044300000000 ] - [ -0.0003166700000000, 0.0014121600000000, 0.0000027100000000 ] - [ -0.0004007300000000, 0.0044852300000000, -0.0003317300000000 ] - [ -0.0000402600000000, -0.0007512600000000, -0.0005857700000000 ] - [ -0.0058608200000000, 0.0011701800000000, -0.0131702600000000 ] - [ -0.0005610200000000, -0.0013424400000000, -0.0008054000000000 ] - [ 0.0012694000000000, -0.0017653900000000, -0.0053719800000000 ]- atom: 39 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010975200000000, 0.0081445000000000, -0.0083090200000000 ] - [ 0.0001528400000000, 0.0003644000000000, -0.0011875400000000 ] - [ -0.0002344200000000, -0.0069307100000000, 0.0011105400000000 ] - [ -0.0001988800000000, -0.0007448100000000, 0.0000674600000000 ] - [ -0.0001983400000000, 0.0104831200000000, -0.0007961500000000 ] - [ -0.0000111300000000, 0.0026700900000000, -0.0005532000000000 ] - [ -0.0027741600000000, -0.0017310800000000, -0.0016986800000000 ] - [ -0.0006928400000000, -0.0007928100000000, -0.0002511100000000 ] - [ 0.0003727100000000, 0.0033983800000000, 0.0000381000000000 ] - [ 0.0008925400000000, 0.0032876400000000, -0.0000854400000000 ] - [ -0.0012882900000000, -0.0005523600000000, 0.0010177900000000 ] - [ 0.0046170900000000, -0.0012774700000000, 0.0023970300000000 ] - [ 0.0015534100000000, 0.0033050200000000, 0.0014802700000000 ] - [ -0.0047154700000000, 0.0055296800000000, 0.0024250400000000 ] - [ 0.0004270300000000, -0.0011297000000000, 0.0006103000000000 ] - [ -0.0017451100000000, -0.0059936100000000, 0.0017313900000000 ] - [ -0.0003446900000000, 0.0040861800000000, 0.0021513200000000 ] - [ 0.0008565200000000, 0.0003225800000000, 0.0004643300000000 ] - [ 0.0018582000000000, 0.0030996800000000, 0.0026849700000000 ] - [ -0.0001866200000000, 0.0006427200000000, 0.0006868000000000 ] - [ 0.0252870900000000, -0.0644517000000000, -0.0269729400000000 ] - [ 0.0019205500000000, -0.0007669000000000, 0.0016377700000000 ] - [ -0.0218717600000000, -0.0438114700000000, -0.0338317800000000 ] - [ -0.0033710200000000, -0.0028548500000000, 0.0012694600000000 ] - [ 0.0011884100000000, -0.0012981400000000, 0.0001011800000000 ] - [ -0.0024443600000000, -0.0005663600000000, -0.0014920800000000 ] - [ 0.0002147800000000, 0.0016357500000000, 0.0002611200000000 ] - [ 0.0001353100000000, 0.0024673300000000, 0.0003578000000000 ] - [ 0.0000955900000000, -0.0074287900000000, -0.0014421800000000 ] - [ 0.0080640200000000, -0.0166269500000000, -0.0007819900000000 ] - [ -0.0020801500000000, 0.0036211100000000, -0.0031713100000000 ] - [ 0.0053595400000000, 0.0053847800000000, -0.0052849800000000 ] - [ 0.0003441800000000, -0.0028635700000000, 0.0009460100000000 ] - [ 0.0003463800000000, -0.0003848500000000, 0.0001675300000000 ] - [ 0.0035053500000000, -0.0038129600000000, -0.0101942600000000 ] - [ -0.0007778900000000, 0.0002744300000000, -0.0007917600000000 ] - [ -0.0068090700000000, -0.0036561100000000, -0.0168844500000000 ] - [ 0.0008392800000000, 0.0000702600000000, -0.0004676700000000 ] - [ -0.0173179300000000, 0.1724049300000000, 0.0781197100000000 ] - [ -0.0001226800000000, 0.0030263300000000, 0.0010466400000000 ] - [ 0.0009437800000000, -0.0214658500000000, -0.0017471600000000 ] - [ -0.0000558300000000, -0.0015244600000000, 0.0007390200000000 ] - [ 0.0003359100000000, -0.0227795300000000, 0.0065121000000000 ] - [ 0.0003729400000000, -0.0013452500000000, 0.0001810000000000 ] - [ -0.0014926600000000, 0.0011608500000000, -0.0011483000000000 ] - [ -0.0001721200000000, 0.0007493100000000, -0.0007839900000000 ] - [ 0.0013066000000000, 0.0005240300000000, -0.0009477800000000 ] - [ -0.0000356100000000, 0.0003536100000000, 0.0002643400000000 ] - [ 0.0003300300000000, -0.0010736700000000, -0.0003354100000000 ] - [ 0.0004154200000000, -0.0006884000000000, -0.0002190500000000 ] - [ -0.0017228200000000, -0.0025590700000000, -0.0015410400000000 ] - [ 0.0005168100000000, -0.0018825200000000, -0.0009744100000000 ] - [ 0.0012609600000000, -0.0013664000000000, -0.0011988500000000 ] - [ -0.0007719900000000, -0.0010585300000000, -0.0007170200000000 ] - [ -0.0014563100000000, 0.0041374700000000, -0.0016957700000000 ] - [ 0.0000511500000000, 0.0024991200000000, -0.0005939900000000 ] - [ -0.0010946800000000, -0.0018610400000000, 0.0011935700000000 ] - [ 0.0010090900000000, -0.0015502500000000, 0.0000596200000000 ] - [ 0.0010115200000000, -0.0011097600000000, 0.0013793000000000 ] - [ -0.0002991100000000, -0.0008871200000000, 0.0004360600000000 ] - [ 0.0020819500000000, 0.0050400200000000, -0.0020065200000000 ] - [ 0.0001506500000000, 0.0025211900000000, -0.0002112400000000 ] - [ 0.0118304000000000, -0.0023740600000000, 0.0023631100000000 ] - [ -0.0112243500000000, -0.0023467000000000, -0.0002003700000000 ] - [ 0.0001704800000000, -0.0031954300000000, 0.0008658900000000 ] - [ 0.0000288200000000, -0.0030731300000000, 0.0007057700000000 ] - [ -0.0101713600000000, -0.0026310200000000, -0.0011787600000000 ] - [ 0.0108338400000000, -0.0024058400000000, -0.0026882600000000 ] - [ 0.0002214200000000, -0.0006936900000000, -0.0007296200000000 ] - [ -0.0011485000000000, -0.0025896500000000, -0.0023904400000000 ] - [ 0.0001858700000000, 0.0005632400000000, -0.0001773400000000 ] - [ -0.0003812500000000, 0.0034751000000000, -0.0005091000000000 ] - [ 0.0000634700000000, -0.0004420800000000, 0.0000281800000000 ] - [ 0.0010903800000000, -0.0020834900000000, -0.0001992400000000 ] - [ -0.0002278100000000, -0.0009037700000000, 0.0002286500000000 ] - [ -0.0001719000000000, -0.0039797100000000, 0.0005993800000000 ] - [ 0.0001318200000000, 0.0007989000000000, 0.0007242400000000 ] - [ 0.0059221600000000, -0.0012032900000000, 0.0132819100000000 ] - [ 0.0000292600000000, 0.0001231400000000, 0.0007408300000000 ] - [ -0.0018120000000000, 0.0005839900000000, 0.0053146500000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0027952600000000, 0.0060615800000000, 0.0048927400000000 ] - [ -0.0000023400000000, -0.0001594100000000, 0.0013093400000000 ] - [ 0.0024931000000000, 0.0017841100000000, -0.0097999800000000 ] - [ -0.0009236100000000, 0.0004570200000000, -0.0013079700000000 ] - [ -0.0000719600000000, -0.0014286600000000, 0.0001022400000000 ] - [ 0.0000204000000000, -0.0003758600000000, 0.0003203000000000 ] - [ -0.0018919300000000, 0.0050181700000000, -0.0063594500000000 ] - [ -0.0005263300000000, 0.0004124500000000, -0.0012400600000000 ] - [ 0.0012350400000000, -0.0005541000000000, 0.0015011900000000 ] - [ 0.0000345000000000, -0.0004521000000000, 0.0013299400000000 ] - [ 0.0015792200000000, -0.0022062000000000, -0.0027785600000000 ] - [ -0.0060126100000000, -0.0005706600000000, -0.0041418000000000 ] - [ -0.0013949000000000, -0.0022302700000000, -0.0008019400000000 ] - [ 0.0036490200000000, -0.0038842700000000, 0.0018906300000000 ] - [ -0.0056952000000000, -0.0003172900000000, -0.0025888500000000 ] - [ 0.0045635200000000, 0.0012443500000000, -0.0073168900000000 ] - [ 0.0032382800000000, -0.0051328600000000, -0.0039462300000000 ] - [ 0.0002025700000000, -0.0008606900000000, -0.0008669200000000 ] - [ -0.0014575000000000, -0.0024771700000000, -0.0056498900000000 ] - [ -0.0001261100000000, -0.0000397100000000, -0.0015275400000000 ] - [ -0.0096637400000000, 0.0284686800000000, 0.0246894900000000 ] - [ -0.0016232900000000, 0.0001376800000000, 0.0009643400000000 ] - [ 0.0252557000000000, 0.0327219600000000, 0.0419382500000000 ] - [ -0.0003242800000000, -0.0002291800000000, 0.0006705200000000 ] - [ 0.0020199000000000, 0.0028811800000000, -0.0024050100000000 ] - [ -0.0037614100000000, 0.0017757300000000, -0.0041921000000000 ] - [ -0.0003635400000000, -0.0004754700000000, -0.0018771300000000 ] - [ 0.0002348800000000, -0.0009233600000000, -0.0021273200000000 ] - [ 0.0011320100000000, 0.0018562200000000, 0.0052324800000000 ] - [ 0.0286292300000000, 0.0002505900000000, 0.0244977500000000 ] - [ -0.0015608600000000, 0.0005841700000000, 0.0012759900000000 ] - [ 0.0026471300000000, 0.0030944900000000, 0.0039599900000000 ] - [ 0.0002312400000000, 0.0009725700000000, -0.0010417100000000 ] - [ 0.0003565700000000, 0.0008065300000000, -0.0003059400000000 ] - [ -0.0049295900000000, 0.0083154400000000, 0.0110638000000000 ] - [ 0.0010496400000000, 0.0003893200000000, 0.0005706300000000 ] - [ 0.0073178200000000, 0.0109651700000000, 0.0200468200000000 ] - [ -0.0000956800000000, 0.0000687200000000, -0.0000208200000000 ] - [ -0.0596431400000000, -0.0783280100000000, -0.1333610400000000 ] - [ 0.0001664900000000, -0.0006836900000000, -0.0007307500000000 ] - [ -0.0008857700000000, 0.0050784200000000, -0.0035284800000000 ] - [ 0.0007208900000000, 0.0006044300000000, -0.0000456300000000 ] - [ -0.0002348200000000, 0.0012922000000000, -0.0045728000000000 ] - [ 0.0007675200000000, 0.0007268000000000, -0.0011119800000000 ] - [ -0.0003541000000000, -0.0006756800000000, 0.0032967300000000 ] - [ 0.0002012600000000, -0.0001180500000000, 0.0004655400000000 ] - [ -0.0012970400000000, -0.0001959500000000, 0.0052759200000000 ] - [ 0.0003797300000000, 0.0000529100000000, 0.0016495400000000 ] - [ -0.0000722200000000, 0.0007083600000000, 0.0014008000000000 ] - [ 0.0005745900000000, 0.0005831000000000, 0.0007219700000000 ] - [ 0.0008553100000000, 0.0017202400000000, 0.0009389500000000 ] - [ -0.0008302400000000, 0.0003224700000000, 0.0003320800000000 ] - [ -0.0014737400000000, 0.0010458500000000, -0.0005108100000000 ] - [ 0.0011411100000000, 0.0005845400000000, -0.0000296800000000 ] - [ 0.0091534100000000, -0.0013862100000000, 0.0100450300000000 ] - [ -0.0015808400000000, 0.0001877600000000, 0.0002783000000000 ] - [ -0.0005723100000000, -0.0014416000000000, -0.0007408300000000 ] - [ 0.0014757000000000, -0.0013118200000000, -0.0007219200000000 ] - [ 0.0005970300000000, -0.0009031400000000, 0.0002466500000000 ] - [ -0.0005686900000000, -0.0001931300000000, 0.0001772500000000 ] - [ -0.0088585800000000, -0.0007592700000000, 0.0076671100000000 ] - [ 0.0023415700000000, 0.0003391000000000, 0.0001514800000000 ] - [ -0.0001036100000000, -0.0005566100000000, -0.0040490400000000 ] - [ 0.0022366000000000, 0.0020028500000000, -0.0040270100000000 ] - [ 0.0003233600000000, 0.0008357200000000, -0.0003916500000000 ] - [ -0.0003168100000000, 0.0007449200000000, -0.0003135400000000 ] - [ 0.0061717400000000, 0.0022800900000000, -0.0032203600000000 ] - [ -0.0024638900000000, 0.0003360800000000, -0.0032503200000000 ] - [ -0.0002379900000000, 0.0000352800000000, 0.0003143200000000 ] - [ 0.0011096100000000, 0.0019264800000000, 0.0035885700000000 ] - [ -0.0002596300000000, -0.0001584800000000, 0.0037060400000000 ] - [ 0.0005253600000000, -0.0005679200000000, 0.0058693100000000 ] - [ 0.0003656400000000, -0.0003390700000000, 0.0008962800000000 ] - [ -0.0004735000000000, -0.0005575100000000, 0.0039242100000000 ] - [ 0.0001584600000000, 0.0005097500000000, 0.0001646400000000 ] - [ -0.0009498500000000, 0.0015880500000000, 0.0003765400000000 ] - [ -0.0005312600000000, -0.0006238400000000, -0.0005404000000000 ] - [ 0.0072821400000000, -0.0125977200000000, 0.0158992900000000 ] - [ 0.0009129400000000, -0.0013475200000000, 0.0000305000000000 ] - [ -0.0040125800000000, -0.0067090300000000, 0.0077688700000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0015396800000000, -0.0062849600000000, -0.0051699100000000 ] - [ 0.0012589900000000, -0.0000787000000000, -0.0015567200000000 ] - [ -0.0027587200000000, -0.0012909600000000, 0.0093728700000000 ] - [ 0.0006592300000000, 0.0000504500000000, 0.0008592700000000 ] - [ 0.0003478700000000, 0.0019208300000000, -0.0005065500000000 ] - [ 0.0002380000000000, 0.0008802400000000, -0.0007472400000000 ] - [ 0.0006229400000000, -0.0052110300000000, 0.0061038900000000 ] - [ -0.0007270300000000, -0.0006494600000000, 0.0010115300000000 ] - [ 0.0000244000000000, 0.0007898600000000, -0.0017521100000000 ] - [ 0.0012286200000000, 0.0006900500000000, -0.0015845400000000 ] - [ -0.0018459700000000, 0.0017071500000000, 0.0023236100000000 ] - [ 0.0057867500000000, 0.0000618000000000, 0.0036933900000000 ] - [ 0.0016490100000000, 0.0017271300000000, 0.0003789400000000 ] - [ -0.0033665700000000, 0.0033656600000000, -0.0022871800000000 ] - [ 0.0043976900000000, 0.0005505500000000, 0.0023609100000000 ] - [ -0.0057799400000000, -0.0009988200000000, 0.0070557200000000 ] - [ -0.0019169800000000, 0.0041329000000000, 0.0038376000000000 ] - [ 0.0011312000000000, -0.0001711900000000, 0.0007533200000000 ] - [ 0.0017085800000000, 0.0027796200000000, 0.0055830800000000 ] - [ 0.0003915500000000, 0.0003656400000000, 0.0014745500000000 ] - [ 0.0097413000000000, -0.0289316800000000, -0.0247229200000000 ] - [ 0.0013336200000000, 0.0001898600000000, -0.0010517900000000 ] - [ -0.0252229600000000, -0.0318688300000000, -0.0408809300000000 ] - [ -0.0010309600000000, -0.0008087000000000, -0.0007475000000000 ] - [ -0.0006907500000000, -0.0018644800000000, 0.0022922800000000 ] - [ 0.0051209200000000, -0.0007458200000000, 0.0040787700000000 ] - [ 0.0006260900000000, 0.0001551300000000, 0.0018230400000000 ] - [ 0.0000439900000000, 0.0006019100000000, 0.0020803000000000 ] - [ -0.0013873500000000, -0.0021627200000000, -0.0053216300000000 ] - [ -0.0297306200000000, -0.0005319200000000, -0.0245386500000000 ] - [ 0.0002242700000000, 0.0004301100000000, -0.0013438000000000 ] - [ -0.0039901500000000, -0.0020741900000000, -0.0039954500000000 ] - [ 0.0003041900000000, 0.0002575000000000, 0.0009757700000000 ] - [ 0.0001699700000000, 0.0004111200000000, 0.0002480200000000 ] - [ 0.0047304400000000, -0.0082270100000000, -0.0107621700000000 ] - [ -0.0011445000000000, -0.0004332800000000, -0.0004306900000000 ] - [ -0.0068770300000000, -0.0116918500000000, -0.0201359500000000 ] - [ 0.0006415700000000, -0.0005779600000000, 0.0002466500000000 ] - [ 0.0581164900000000, 0.0775087900000000, 0.1327585500000000 ] - [ -0.0008773400000000, 0.0011100700000000, 0.0010417200000000 ] - [ 0.0009151500000000, -0.0050657600000000, 0.0046376400000000 ] - [ -0.0006749400000000, -0.0006075600000000, 0.0012002800000000 ] - [ 0.0006048700000000, -0.0006629900000000, 0.0036180500000000 ] - [ -0.0003896100000000, -0.0001773500000000, 0.0001898900000000 ] - [ -0.0000037900000000, 0.0012331600000000, -0.0042026100000000 ] - [ -0.0005787100000000, 0.0006695000000000, -0.0013849900000000 ] - [ 0.0012584800000000, 0.0001817800000000, -0.0041080300000000 ] - [ -0.0004230800000000, -0.0000510200000000, -0.0004936700000000 ] - [ 0.0007820300000000, -0.0002726900000000, -0.0010879000000000 ] - [ 0.0001389800000000, -0.0001624800000000, -0.0004241200000000 ] - [ -0.0013964300000000, -0.0022310200000000, -0.0007360500000000 ] - [ 0.0002795000000000, -0.0008342400000000, -0.0001287700000000 ] - [ 0.0015697700000000, -0.0011007700000000, 0.0006722300000000 ] - [ -0.0010365600000000, -0.0006372400000000, 0.0001919100000000 ] - [ -0.0095390800000000, 0.0025721400000000, -0.0099562700000000 ] - [ 0.0010385400000000, 0.0010359000000000, -0.0003551700000000 ] - [ 0.0011104200000000, 0.0002124200000000, 0.0006688900000000 ] - [ -0.0009530400000000, 0.0000939000000000, 0.0006635100000000 ] - [ -0.0006967100000000, 0.0009441200000000, -0.0001126400000000 ] - [ 0.0004644200000000, 0.0002444900000000, -0.0000473300000000 ] - [ 0.0095069000000000, 0.0012784200000000, -0.0075221600000000 ] - [ -0.0018022300000000, 0.0001656500000000, 0.0000863100000000 ] - [ -0.0006926500000000, 0.0001526100000000, 0.0043214300000000 ] - [ -0.0028643800000000, -0.0024000300000000, 0.0043626400000000 ] - [ -0.0002856700000000, -0.0008349100000000, 0.0015434600000000 ] - [ 0.0003630800000000, -0.0007383200000000, 0.0014698500000000 ] - [ -0.0057848600000000, -0.0028264700000000, 0.0022602100000000 ] - [ 0.0028890200000000, -0.0009176000000000, 0.0022823200000000 ] - [ -0.0001418000000000, -0.0005810200000000, -0.0012320900000000 ] - [ -0.0014829500000000, -0.0024889300000000, -0.0045096000000000 ] - [ 0.0002253000000000, 0.0001695700000000, -0.0025369000000000 ] - [ -0.0005754400000000, 0.0005702700000000, -0.0047115900000000 ] - [ 0.0003505300000000, -0.0001029200000000, -0.0005827300000000 ] - [ 0.0011859400000000, 0.0001366300000000, -0.0036175100000000 ] - [ -0.0006962900000000, -0.0000042600000000, 0.0000471800000000 ] - [ 0.0004089600000000, -0.0010649800000000, -0.0001829700000000 ] - [ 0.0006258900000000, 0.0006837400000000, 0.0006811800000000 ] - [ -0.0072926700000000, 0.0128465400000000, -0.0159412100000000 ] - [ -0.0014345900000000, 0.0001152300000000, -0.0001082900000000 ] - [ 0.0034165800000000, 0.0053736900000000, -0.0077324100000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0223535300000000, 0.0000450000000000, -0.0109114300000000 ] - [ -0.0037043200000000, -0.0002387500000000, -0.0005829600000000 ] - [ 0.0030235000000000, -0.0004216000000000, -0.0009155600000000 ] - [ -0.0021779000000000, 0.0008158000000000, 0.0000607500000000 ] - [ 0.0214217600000000, 0.0009628400000000, -0.0006570800000000 ] - [ -0.0066271500000000, 0.0003076900000000, 0.0020899000000000 ] - [ 0.0017822200000000, -0.0002211800000000, -0.0004003200000000 ] - [ -0.0026292700000000, -0.0000814000000000, 0.0001284400000000 ] - [ -0.0021853000000000, -0.0038893600000000, 0.0041883000000000 ] - [ -0.0016537800000000, 0.0030704600000000, -0.0061166500000000 ] - [ -0.0006205600000000, -0.0001565400000000, 0.0000941800000000 ] - [ -0.0000897100000000, -0.0002320500000000, -0.0002062100000000 ] - [ -0.0079226100000000, -0.0006719600000000, -0.0026948700000000 ] - [ 0.0277681600000000, 0.0003150200000000, -0.0038021800000000 ] - [ -0.0018685100000000, 0.0011080600000000, -0.0010214800000000 ] - [ -0.0005847900000000, -0.0011981200000000, 0.0007996900000000 ] - [ 0.0043384500000000, 0.0002813800000000, -0.0012940500000000 ] - [ -0.0014729200000000, -0.0010024000000000, 0.0002700500000000 ] - [ 0.0073344800000000, 0.0006716300000000, -0.0006813100000000 ] - [ -0.0035527700000000, 0.0001953500000000, 0.0004322600000000 ] - [ 0.0019746800000000, 0.0003613300000000, 0.0002054200000000 ] - [ -0.0023742600000000, 0.0002476300000000, -0.0000152700000000 ] - [ 0.0133158600000000, 0.0029331200000000, -0.0040105100000000 ] - [ -0.0085125800000000, -0.0009572700000000, 0.0027878000000000 ] - [ -0.0005295400000000, 0.0038671000000000, 0.0023587600000000 ] - [ -0.0003617900000000, -0.0000094700000000, -0.0013775000000000 ] - [ -0.0013751400000000, -0.0032875500000000, -0.0026712600000000 ] - [ -0.0019287300000000, -0.0000597500000000, 0.0022673900000000 ] - [ -0.0034912100000000, 0.0044510900000000, 0.0033942300000000 ] - [ 0.0026530300000000, -0.0064177200000000, -0.0029665500000000 ] - [ -0.0037485300000000, -0.0032183300000000, -0.0021961500000000 ] - [ 0.0018247000000000, 0.0050099900000000, 0.0007030400000000 ] - [ -0.0045657200000000, -0.0035133300000000, 0.0065544900000000 ] - [ 0.0027488600000000, 0.0010305200000000, -0.0008064200000000 ] - [ -0.0044490700000000, 0.0047781300000000, -0.0082671100000000 ] - [ 0.0028148800000000, -0.0001727400000000, 0.0008290300000000 ] - [ -0.0010005400000000, -0.0001716300000000, -0.0002660400000000 ] - [ 0.0014044000000000, -0.0004192200000000, 0.0001779700000000 ] - [ -0.0047643200000000, -0.0006862300000000, -0.0007356300000000 ] - [ 0.0039187700000000, 0.0002781900000000, 0.0008465500000000 ] - [ -0.1259502800000000, -0.0064091700000000, 0.0236474900000000 ] - [ 0.0045621800000000, -0.0001748800000000, 0.0006321900000000 ] - [ -0.0046680100000000, 0.0002575500000000, 0.0004611000000000 ] - [ 0.0041785200000000, 0.0002205800000000, -0.0009901100000000 ] - [ -0.0023894100000000, -0.0007437100000000, -0.0006639200000000 ] - [ 0.0011657100000000, 0.0003412400000000, -0.0003286000000000 ] - [ -0.0009583200000000, -0.0000186400000000, 0.0006088600000000 ] - [ 0.0009024900000000, 0.0000364500000000, 0.0004619700000000 ] - [ -0.0021581600000000, 0.0015430500000000, 0.0014365900000000 ] - [ 0.0017494000000000, 0.0002003900000000, -0.0002483200000000 ] - [ 0.0071819400000000, 0.0026887400000000, 0.0194597600000000 ] - [ 0.0030334700000000, -0.0005420900000000, -0.0024359300000000 ] - [ -0.0012124600000000, 0.0009974300000000, -0.0007018200000000 ] - [ 0.0011919600000000, -0.0006360300000000, 0.0008531100000000 ] - [ -0.0012253000000000, -0.0005585400000000, 0.0010745700000000 ] - [ 0.0007136100000000, 0.0017908700000000, -0.0013872000000000 ] - [ 0.0049558700000000, -0.0012821300000000, -0.0099135700000000 ] - [ 0.0020059700000000, -0.0002807900000000, 0.0013461800000000 ] - [ -0.0011790500000000, 0.0017493700000000, 0.0013349000000000 ] - [ 0.0015070900000000, -0.0009024100000000, -0.0010948800000000 ] - [ -0.0005036200000000, -0.0005866400000000, -0.0007580800000000 ] - [ 0.0012820100000000, 0.0007665900000000, 0.0009762100000000 ] - [ -0.0004365500000000, -0.0001881800000000, -0.0001889800000000 ] - [ -0.0005317000000000, -0.0000782800000000, 0.0004585100000000 ] - [ 0.0122345400000000, 0.0094191500000000, 0.0016595600000000 ] - [ 0.0120613200000000, -0.0087045300000000, -0.0007764400000000 ] - [ 0.0138807300000000, -0.0085886400000000, -0.0012276700000000 ] - [ 0.0179045800000000, 0.0109862000000000, -0.0032670000000000 ] - [ 0.0003478500000000, 0.0000783700000000, -0.0002592600000000 ] - [ -0.0002855100000000, -0.0009878600000000, -0.0007469200000000 ] - [ 0.0004867400000000, -0.0003337500000000, 0.0005749700000000 ] - [ -0.0001831300000000, 0.0005655200000000, 0.0005247000000000 ] - [ 0.0021989200000000, -0.0004240800000000, 0.0003961500000000 ] - [ 0.0002001100000000, 0.0001501500000000, -0.0004035500000000 ] - [ 0.0030429700000000, 0.0004688900000000, 0.0006352100000000 ] - [ -0.0007741300000000, -0.0058579100000000, -0.0108653500000000 ] - [ 0.0021536600000000, -0.0005586400000000, -0.0004097000000000 ] - [ -0.0024443000000000, 0.0031051200000000, 0.0043484500000000 ] - [ 0.0009452900000000, -0.0006800400000000, 0.0001389000000000 ] - [ -0.0014732300000000, -0.0005324100000000, 0.0000462200000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0213385000000000, -0.0002617800000000, 0.0113459300000000 ] - [ 0.0049727200000000, 0.0000010100000000, 0.0003654800000000 ] - [ -0.0032738700000000, 0.0009223200000000, 0.0004667400000000 ] - [ 0.0019178100000000, -0.0003091000000000, -0.0004995900000000 ] - [ -0.0210269900000000, -0.0000287200000000, 0.0005627200000000 ] - [ 0.0069095400000000, 0.0001945500000000, -0.0025584300000000 ] - [ -0.0030334400000000, -0.0000216300000000, 0.0001741700000000 ] - [ 0.0013698300000000, -0.0001557700000000, -0.0003648000000000 ] - [ 0.0034620400000000, 0.0041303400000000, -0.0043980600000000 ] - [ 0.0028973500000000, -0.0028665800000000, 0.0059549800000000 ] - [ 0.0003717000000000, -0.0003482200000000, -0.0005364100000000 ] - [ -0.0001878300000000, -0.0002721600000000, -0.0002309900000000 ] - [ 0.0081949900000000, 0.0001710300000000, 0.0022319100000000 ] - [ -0.0299487400000000, -0.0008358300000000, 0.0050582600000000 ] - [ 0.0006207800000000, -0.0008654800000000, 0.0007839200000000 ] - [ -0.0007015800000000, 0.0014206600000000, -0.0010360800000000 ] - [ -0.0029817100000000, -0.0012997400000000, 0.0011792300000000 ] - [ 0.0028169500000000, -0.0000246200000000, -0.0003691600000000 ] - [ -0.0070505600000000, -0.0003371600000000, 0.0006195400000000 ] - [ 0.0038260900000000, 0.0001316500000000, -0.0005110000000000 ] - [ -0.0022037500000000, -0.0000425700000000, -0.0003089400000000 ] - [ 0.0021002200000000, 0.0000754200000000, -0.0000420100000000 ] - [ -0.0145457900000000, -0.0042416000000000, 0.0041077400000000 ] - [ 0.0071880900000000, -0.0000659500000000, -0.0029147500000000 ] - [ 0.0018850300000000, -0.0028418300000000, -0.0024619600000000 ] - [ 0.0016780500000000, 0.0010381200000000, 0.0012815700000000 ] - [ 0.0016514100000000, 0.0029609000000000, 0.0026028300000000 ] - [ 0.0021683100000000, -0.0002644700000000, -0.0023304700000000 ] - [ 0.0032383300000000, -0.0047662300000000, -0.0034428300000000 ] - [ -0.0029838700000000, 0.0061249200000000, 0.0029214300000000 ] - [ 0.0024169600000000, 0.0042234300000000, 0.0020766600000000 ] - [ -0.0032226200000000, -0.0040085900000000, -0.0008171400000000 ] - [ 0.0051720600000000, 0.0047375300000000, -0.0066098400000000 ] - [ -0.0022162100000000, 0.0002020200000000, 0.0007280800000000 ] - [ 0.0044389400000000, -0.0048096200000000, 0.0083874600000000 ] - [ -0.0029093400000000, 0.0001270600000000, -0.0006713400000000 ] - [ 0.0015632100000000, -0.0003435100000000, 0.0005108500000000 ] - [ -0.0008499800000000, -0.0000977500000000, 0.0000533600000000 ] - [ 0.0040578200000000, 0.0012016100000000, 0.0010632000000000 ] - [ -0.0046422100000000, 0.0001325100000000, -0.0005532300000000 ] - [ 0.1282534100000000, 0.0062831600000000, -0.0255952700000000 ] - [ -0.0045247000000000, 0.0001657900000000, 0.0005249800000000 ] - [ 0.0050520700000000, 0.0002219700000000, -0.0013955100000000 ] - [ -0.0038080100000000, 0.0003521300000000, 0.0000605200000000 ] - [ 0.0020077100000000, 0.0012976900000000, -0.0002671200000000 ] - [ -0.0015379700000000, 0.0002152800000000, -0.0006012900000000 ] - [ 0.0009053100000000, 0.0000061900000000, 0.0005463600000000 ] - [ -0.0009477900000000, -0.0000500800000000, 0.0006957500000000 ] - [ 0.0028632400000000, -0.0011094400000000, -0.0011262200000000 ] - [ -0.0010336200000000, 0.0002330200000000, 0.0005531000000000 ] - [ -0.0077052600000000, -0.0031926200000000, -0.0190407800000000 ] - [ -0.0035931500000000, 0.0000300000000000, 0.0026933000000000 ] - [ 0.0012886800000000, -0.0010422100000000, 0.0008511300000000 ] - [ -0.0010987500000000, 0.0005973800000000, -0.0007118600000000 ] - [ 0.0006741600000000, 0.0017943600000000, -0.0011533400000000 ] - [ -0.0012387700000000, -0.0005700700000000, 0.0013334000000000 ] - [ -0.0044112200000000, 0.0000439200000000, 0.0097698700000000 ] - [ -0.0014663800000000, -0.0009491800000000, -0.0014318900000000 ] - [ 0.0010734700000000, -0.0017010100000000, -0.0011826700000000 ] - [ -0.0015833400000000, 0.0009532200000000, 0.0012582500000000 ] - [ 0.0010459800000000, 0.0010968000000000, 0.0009932900000000 ] - [ -0.0007167300000000, -0.0002522700000000, -0.0007514000000000 ] - [ -0.0003001500000000, -0.0002361600000000, 0.0004852900000000 ] - [ -0.0001630400000000, -0.0003511000000000, -0.0001556300000000 ] - [ -0.0120253000000000, -0.0092719600000000, -0.0004910100000000 ] - [ -0.0122036800000000, 0.0088852400000000, 0.0019496600000000 ] - [ -0.0133336200000000, 0.0079031900000000, 0.0002926900000000 ] - [ -0.0177924200000000, -0.0117458300000000, 0.0023632100000000 ] - [ -0.0007226500000000, -0.0006367100000000, -0.0006680800000000 ] - [ -0.0000740900000000, 0.0004298600000000, -0.0001734100000000 ] - [ -0.0005406800000000, 0.0003414000000000, 0.0005805300000000 ] - [ 0.0001422200000000, -0.0005530600000000, 0.0006311900000000 ] - [ -0.0014810200000000, -0.0000042000000000, -0.0000958000000000 ] - [ 0.0005277200000000, -0.0005836400000000, 0.0007011300000000 ] - [ -0.0036019700000000, 0.0000426700000000, -0.0003924800000000 ] - [ 0.0002964400000000, 0.0063810800000000, 0.0110966700000000 ] - [ -0.0020667400000000, 0.0006006700000000, 0.0005561500000000 ] - [ 0.0025793900000000, -0.0030640100000000, -0.0041906600000000 ] - [ -0.0014831500000000, -0.0005470700000000, -0.0002062300000000 ] - [ 0.0009431400000000, -0.0007005500000000, -0.0001248400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006430500000000, 0.0190941200000000, 0.0084868600000000 ] - [ 0.0007363400000000, 0.0013182300000000, -0.0005075500000000 ] - [ 0.0013042500000000, -0.0019298400000000, -0.0018170300000000 ] - [ -0.0003294700000000, -0.0001464500000000, -0.0006109700000000 ] - [ -0.0007899400000000, 0.0162676500000000, -0.0024152600000000 ] - [ 0.0025191400000000, 0.0017915500000000, -0.0016031000000000 ] - [ -0.0011664300000000, -0.0030852000000000, -0.0005160100000000 ] - [ -0.0004773300000000, -0.0019319400000000, -0.0002479000000000 ] - [ -0.0011391300000000, 0.0008301400000000, 0.0033194500000000 ] - [ 0.0054722500000000, 0.0003223900000000, 0.0027755100000000 ] - [ -0.0002266900000000, -0.0017866500000000, -0.0001957900000000 ] - [ -0.0003321900000000, -0.0027034100000000, -0.0005128700000000 ] - [ -0.0001318800000000, 0.0052372600000000, 0.0004539600000000 ] - [ 0.0034134400000000, 0.0204957300000000, -0.0012925100000000 ] - [ 0.0002516700000000, -0.0002667800000000, 0.0005297300000000 ] - [ -0.0023947900000000, -0.0045279800000000, 0.0010342000000000 ] - [ -0.0011428800000000, -0.0038774700000000, 0.0018176900000000 ] - [ 0.0009037400000000, -0.0009754000000000, 0.0000835100000000 ] - [ 0.0009288300000000, 0.0059882500000000, 0.0006568100000000 ] - [ 0.0001879100000000, 0.0012724900000000, -0.0000220800000000 ] - [ 0.0003277600000000, -0.0104308800000000, 0.0008502000000000 ] - [ 0.0000356900000000, -0.0020996100000000, 0.0000035300000000 ] - [ 0.0038924300000000, 0.0063896800000000, 0.0068486300000000 ] - [ -0.0029965000000000, 0.0002211600000000, 0.0020487100000000 ] - [ 0.0009953400000000, 0.0017864200000000, -0.0001653700000000 ] - [ -0.0016182100000000, 0.0026068600000000, -0.0013867800000000 ] - [ -0.0003551400000000, 0.0006304000000000, -0.0002264400000000 ] - [ 0.0041557800000000, 0.0010823900000000, -0.0033845100000000 ] - [ 0.0012547300000000, -0.0031765600000000, -0.0022737000000000 ] - [ -0.0058860800000000, -0.0054560300000000, -0.0029444100000000 ] - [ -0.0018537500000000, -0.0025701200000000, -0.0010864100000000 ] - [ 0.0035746100000000, -0.0059533300000000, -0.0018899300000000 ] - [ -0.0022193400000000, 0.0046606000000000, -0.0115535600000000 ] - [ 0.0005943300000000, 0.0002427600000000, -0.0004324400000000 ] - [ 0.0056135900000000, 0.0039520600000000, -0.0165603900000000 ] - [ -0.0006656900000000, -0.0006960500000000, -0.0007165300000000 ] - [ 0.0006095500000000, 0.0027686800000000, 0.0014583300000000 ] - [ 0.0002421300000000, 0.0005518100000000, 0.0003179200000000 ] - [ -0.0008595900000000, 0.0216984900000000, 0.0051835100000000 ] - [ -0.0001463500000000, 0.0017485200000000, 0.0007539600000000 ] - [ -0.0069717300000000, -0.1098897900000000, -0.0133468800000000 ] - [ -0.0001458800000000, -0.0022363700000000, 0.0005670400000000 ] - [ 0.0000031600000000, 0.0243721600000000, -0.0018764500000000 ] - [ -0.0001423400000000, 0.0015677200000000, -0.0006547300000000 ] - [ -0.0012535700000000, -0.0004126700000000, -0.0005358200000000 ] - [ -0.0002057500000000, -0.0001490700000000, -0.0003945700000000 ] - [ -0.0000123400000000, 0.0010496100000000, 0.0006644700000000 ] - [ -0.0000644900000000, 0.0008078800000000, 0.0006716800000000 ] - [ 0.0014603000000000, -0.0003041000000000, -0.0000367300000000 ] - [ 0.0002631200000000, -0.0001340400000000, 0.0002004200000000 ] - [ 0.0005060600000000, -0.0072006400000000, 0.0012013000000000 ] - [ -0.0009291900000000, -0.0028332800000000, -0.0001001400000000 ] - [ 0.0008197400000000, 0.0011953300000000, -0.0009524600000000 ] - [ -0.0007819700000000, 0.0010582800000000, -0.0002952500000000 ] - [ -0.0013935300000000, 0.0022262400000000, -0.0017928900000000 ] - [ 0.0004478400000000, 0.0020925600000000, -0.0007651700000000 ] - [ 0.0005207100000000, -0.0044100000000000, -0.0008519500000000 ] - [ -0.0000840300000000, -0.0024743300000000, -0.0004101800000000 ] - [ 0.0013890100000000, 0.0009062400000000, 0.0016219900000000 ] - [ -0.0015777500000000, 0.0014624400000000, 0.0004543400000000 ] - [ -0.0005539500000000, 0.0010167800000000, 0.0010311300000000 ] - [ 0.0011979500000000, 0.0012562800000000, 0.0004378100000000 ] - [ -0.0005279900000000, 0.0028482000000000, -0.0005981400000000 ] - [ -0.0002801200000000, 0.0029751100000000, -0.0006895000000000 ] - [ 0.0088466900000000, 0.0023157300000000, 0.0011032800000000 ] - [ -0.0093403300000000, 0.0023049700000000, 0.0013781000000000 ] - [ -0.0092894400000000, 0.0009119800000000, -0.0002192500000000 ] - [ 0.0120238700000000, 0.0023922800000000, -0.0025102600000000 ] - [ 0.0001269100000000, 0.0000305600000000, -0.0003262900000000 ] - [ -0.0007128800000000, 0.0016418800000000, 0.0000143400000000 ] - [ -0.0003603500000000, 0.0002285300000000, 0.0006315500000000 ] - [ 0.0005365000000000, 0.0016329200000000, 0.0008028700000000 ] - [ 0.0004676200000000, -0.0007877500000000, 0.0003155400000000 ] - [ 0.0005424900000000, -0.0037016200000000, 0.0007230900000000 ] - [ 0.0001441900000000, -0.0005498800000000, 0.0009115300000000 ] - [ -0.0094920100000000, 0.0045992300000000, 0.0189131800000000 ] - [ -0.0001878000000000, -0.0004013400000000, 0.0007603400000000 ] - [ 0.0028601400000000, 0.0019947100000000, 0.0085543900000000 ] - [ -0.0004062700000000, 0.0003443500000000, 0.0001259700000000 ] - [ -0.0003677900000000, 0.0029089500000000, 0.0010113100000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006768900000000, -0.0192672200000000, -0.0080664100000000 ] - [ 0.0005123400000000, -0.0015631600000000, 0.0002763300000000 ] - [ -0.0015602500000000, 0.0024198400000000, 0.0013793900000000 ] - [ 0.0000657200000000, 0.0006495100000000, 0.0001707500000000 ] - [ 0.0018564700000000, -0.0145200400000000, 0.0029474500000000 ] - [ -0.0022736100000000, -0.0012843300000000, 0.0011648300000000 ] - [ -0.0000964300000000, 0.0028449300000000, 0.0002669600000000 ] - [ -0.0007809500000000, 0.0016902300000000, 0.0000101400000000 ] - [ 0.0023917400000000, -0.0005753400000000, -0.0035382500000000 ] - [ -0.0042414100000000, -0.0000468600000000, -0.0030214600000000 ] - [ -0.0000356600000000, 0.0012845300000000, -0.0002419200000000 ] - [ 0.0000817700000000, 0.0022020200000000, 0.0000751700000000 ] - [ 0.0003968400000000, -0.0057456600000000, -0.0009170800000000 ] - [ -0.0030077200000000, -0.0209852100000000, 0.0008596900000000 ] - [ -0.0015135600000000, 0.0005032700000000, -0.0007659800000000 ] - [ 0.0011419700000000, 0.0047650600000000, -0.0012717600000000 ] - [ 0.0024984700000000, 0.0028791600000000, -0.0019271300000000 ] - [ 0.0004381100000000, -0.0000441900000000, -0.0001841500000000 ] - [ -0.0006737300000000, -0.0056698500000000, -0.0007134000000000 ] - [ 0.0000840700000000, -0.0009474700000000, -0.0000396800000000 ] - [ -0.0006424000000000, 0.0107660600000000, -0.0008583700000000 ] - [ -0.0003083500000000, 0.0024270700000000, -0.0000633500000000 ] - [ -0.0047310700000000, -0.0082609600000000, -0.0064639400000000 ] - [ 0.0016336500000000, -0.0012517000000000, -0.0021446800000000 ] - [ 0.0003521700000000, -0.0007799800000000, 0.0000640400000000 ] - [ 0.0029620400000000, -0.0015896600000000, 0.0012758800000000 ] - [ 0.0006312700000000, -0.0009339400000000, 0.0001639100000000 ] - [ -0.0038826000000000, -0.0014044400000000, 0.0033273600000000 ] - [ -0.0015406900000000, 0.0028497200000000, 0.0022262600000000 ] - [ 0.0056686000000000, 0.0051011200000000, 0.0028994100000000 ] - [ 0.0005005300000000, 0.0036037200000000, 0.0009783400000000 ] - [ -0.0048698300000000, 0.0069998500000000, 0.0017654700000000 ] - [ 0.0027230600000000, -0.0034680900000000, 0.0114414700000000 ] - [ -0.0000519600000000, 0.0009887200000000, 0.0003525200000000 ] - [ -0.0057786700000000, -0.0039707200000000, 0.0168548800000000 ] - [ 0.0005770800000000, 0.0006460100000000, 0.0008623500000000 ] - [ -0.0000693600000000, -0.0032960000000000, -0.0012626100000000 ] - [ 0.0003186200000000, -0.0010731500000000, -0.0000875500000000 ] - [ 0.0001326200000000, -0.0216065400000000, -0.0049610000000000 ] - [ -0.0005588900000000, -0.0013150200000000, -0.0004451300000000 ] - [ 0.0057161100000000, 0.1093023200000000, 0.0123459100000000 ] - [ 0.0002024500000000, 0.0022264100000000, 0.0005888300000000 ] - [ 0.0003661300000000, -0.0234515500000000, 0.0009481300000000 ] - [ 0.0005157800000000, -0.0010089200000000, -0.0002718700000000 ] - [ 0.0008868600000000, 0.0009805000000000, -0.0003922800000000 ] - [ -0.0001637900000000, 0.0007071100000000, -0.0005323800000000 ] - [ -0.0000378200000000, -0.0010670800000000, 0.0004925200000000 ] - [ 0.0000160700000000, -0.0008230000000000, 0.0004857900000000 ] - [ -0.0007551900000000, 0.0007322200000000, 0.0003491600000000 ] - [ 0.0004581600000000, 0.0005689800000000, 0.0001070500000000 ] - [ -0.0011060100000000, 0.0066777800000000, -0.0010317900000000 ] - [ 0.0003863200000000, 0.0023174900000000, 0.0003216300000000 ] - [ -0.0007347800000000, -0.0012568500000000, 0.0010854600000000 ] - [ 0.0008717300000000, -0.0011148500000000, 0.0004439900000000 ] - [ 0.0008541700000000, -0.0009840200000000, 0.0017200500000000 ] - [ -0.0009903800000000, -0.0008517700000000, 0.0006833400000000 ] - [ -0.0000029800000000, 0.0031782300000000, 0.0007815900000000 ] - [ 0.0006306300000000, 0.0012475200000000, 0.0003425600000000 ] - [ -0.0014680200000000, -0.0008593200000000, -0.0014651300000000 ] - [ 0.0014894000000000, -0.0014192700000000, -0.0003046600000000 ] - [ 0.0011144700000000, -0.0004901900000000, -0.0008121100000000 ] - [ -0.0006479000000000, -0.0007352500000000, -0.0002050800000000 ] - [ -0.0001568700000000, -0.0032817900000000, 0.0009069700000000 ] - [ -0.0004643400000000, -0.0034046900000000, 0.0009902000000000 ] - [ -0.0087407800000000, -0.0023070300000000, 0.0000543100000000 ] - [ 0.0093518700000000, -0.0023240000000000, -0.0002339500000000 ] - [ 0.0097480700000000, -0.0014619800000000, -0.0007204500000000 ] - [ -0.0117062600000000, -0.0029107300000000, 0.0015792200000000 ] - [ -0.0004895600000000, -0.0005894500000000, -0.0005973000000000 ] - [ 0.0003491200000000, -0.0022150900000000, -0.0009386400000000 ] - [ 0.0003144600000000, -0.0002140000000000, 0.0005245900000000 ] - [ -0.0005838700000000, -0.0016209200000000, 0.0003520800000000 ] - [ 0.0002366000000000, 0.0003543100000000, -0.0000052200000000 ] - [ 0.0001676700000000, 0.0032811600000000, -0.0004126300000000 ] - [ -0.0006971600000000, 0.0010653900000000, -0.0006788600000000 ] - [ 0.0088728700000000, -0.0040916800000000, -0.0185479300000000 ] - [ 0.0002767000000000, 0.0004571100000000, -0.0006181200000000 ] - [ -0.0028013600000000, -0.0019159300000000, -0.0084541900000000 ] - [ -0.0001306100000000, -0.0015805700000000, -0.0002020100000000 ] - [ -0.0001748500000000, -0.0041378700000000, -0.0010675700000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0068125900000000, 0.0039735200000000, 0.1104178400000000 ] - [ 0.0003844200000000, -0.0003364000000000, 0.0010206300000000 ] - [ 0.0021026800000000, -0.0025590400000000, -0.0047062700000000 ] - [ -0.0004048700000000, 0.0001478200000000, -0.0015341300000000 ] - [ 0.0010079300000000, 0.0022707900000000, 0.0231431200000000 ] - [ 0.0001498200000000, 0.0001514900000000, 0.0020584500000000 ] - [ -0.0010684300000000, -0.0002271800000000, -0.0014693500000000 ] - [ -0.0002198500000000, -0.0005102500000000, -0.0012666400000000 ] - [ 0.0050988500000000, 0.0048582000000000, 0.0017984900000000 ] - [ -0.0075211000000000, 0.0029616600000000, 0.0017598400000000 ] - [ 0.0004336000000000, -0.0001118700000000, -0.0018973900000000 ] - [ -0.0004957900000000, -0.0001547900000000, -0.0018990800000000 ] - [ -0.0040202100000000, -0.0001509900000000, 0.0052115400000000 ] - [ -0.0100457900000000, 0.0004333700000000, 0.0287350300000000 ] - [ -0.0016059000000000, 0.0006726300000000, -0.0010594700000000 ] - [ 0.0031697900000000, 0.0057721000000000, -0.0026317200000000 ] - [ 0.0037892300000000, 0.0035183000000000, -0.0073399300000000 ] - [ 0.0005848500000000, -0.0004111300000000, -0.0017324500000000 ] - [ -0.0006950200000000, -0.0003330600000000, -0.0114965800000000 ] - [ 0.0003048100000000, 0.0003749500000000, -0.0016202300000000 ] - [ 0.0003268000000000, 0.0001604900000000, 0.0015946600000000 ] - [ -0.0005386900000000, 0.0001479200000000, 0.0012135900000000 ] - [ -0.0035008400000000, 0.0031794400000000, 0.0147614600000000 ] - [ -0.0006177600000000, -0.0001045000000000, 0.0019085400000000 ] - [ 0.0031186000000000, -0.0029743500000000, -0.0056330100000000 ] - [ -0.0026536300000000, 0.0011374200000000, -0.0058888000000000 ] - [ -0.0022414000000000, -0.0034842200000000, -0.0046976800000000 ] - [ 0.0054861000000000, -0.0008480300000000, -0.0068123100000000 ] - [ 0.0005112400000000, -0.0003558200000000, 0.0015077400000000 ] - [ -0.0037026000000000, -0.0043563900000000, 0.0038994400000000 ] - [ -0.0008763100000000, 0.0004976400000000, 0.0020999400000000 ] - [ 0.0006749500000000, -0.0027903500000000, 0.0053364100000000 ] - [ 0.0047268200000000, -0.0124914600000000, 0.0160303200000000 ] - [ -0.0008373700000000, -0.0000951800000000, 0.0001395300000000 ] - [ -0.0094967500000000, -0.0167343900000000, 0.0224236600000000 ] - [ 0.0005827200000000, -0.0005763400000000, -0.0001387200000000 ] - [ 0.0003194500000000, 0.0000204400000000, 0.0006288200000000 ] - [ 0.0003144700000000, -0.0002062800000000, 0.0003154400000000 ] - [ -0.0009227900000000, 0.0025909300000000, -0.0039105100000000 ] - [ -0.0003252200000000, 0.0000567300000000, -0.0004694600000000 ] - [ 0.0244801100000000, -0.0127859600000000, -0.2471883300000000 ] - [ 0.0000778200000000, -0.0000119400000000, -0.0006972200000000 ] - [ 0.0012290200000000, 0.0005894400000000, -0.0056510300000000 ] - [ 0.0001274800000000, 0.0004437500000000, -0.0014153100000000 ] - [ 0.0005375500000000, -0.0002391700000000, 0.0038523000000000 ] - [ -0.0001590400000000, -0.0000763600000000, 0.0006121400000000 ] - [ -0.0000503900000000, 0.0000911800000000, 0.0021236200000000 ] - [ 0.0000877700000000, 0.0000896000000000, 0.0015547900000000 ] - [ -0.0004229700000000, 0.0017479500000000, 0.0048311600000000 ] - [ 0.0000581800000000, 0.0005322800000000, 0.0012244600000000 ] - [ 0.0197166100000000, 0.0035999200000000, 0.0188158400000000 ] - [ -0.0026111200000000, -0.0007940200000000, -0.0003428100000000 ] - [ -0.0010086200000000, -0.0016411400000000, 0.0002851000000000 ] - [ 0.0011324800000000, -0.0007101100000000, 0.0002405800000000 ] - [ 0.0008717000000000, -0.0006015800000000, 0.0003811100000000 ] - [ -0.0014126100000000, 0.0001136200000000, -0.0002979000000000 ] - [ -0.0105248400000000, -0.0002629900000000, 0.0101020300000000 ] - [ 0.0025323600000000, -0.0003114100000000, 0.0000407100000000 ] - [ 0.0009985000000000, 0.0018704900000000, -0.0002055100000000 ] - [ -0.0023260500000000, 0.0013418500000000, -0.0005091700000000 ] - [ -0.0005086700000000, 0.0009816900000000, 0.0005624100000000 ] - [ 0.0016312600000000, 0.0011543300000000, 0.0005806500000000 ] - [ -0.0007136500000000, -0.0000935800000000, -0.0007349500000000 ] - [ -0.0002443600000000, 0.0000686600000000, -0.0008136400000000 ] - [ -0.0013779400000000, -0.0008288400000000, -0.0046245600000000 ] - [ 0.0011429600000000, -0.0005479500000000, -0.0046279100000000 ] - [ 0.0004221900000000, -0.0006863900000000, -0.0053055100000000 ] - [ 0.0013971700000000, -0.0005443200000000, -0.0055479900000000 ] - [ -0.0000524900000000, 0.0000198400000000, 0.0005388500000000 ] - [ 0.0007463900000000, 0.0001666100000000, 0.0039122800000000 ] - [ -0.0000225500000000, -0.0000512900000000, 0.0015827200000000 ] - [ 0.0000216500000000, -0.0002317700000000, 0.0052610700000000 ] - [ 0.0005836900000000, -0.0009789200000000, 0.0032689100000000 ] - [ -0.0007199800000000, -0.0013102800000000, 0.0054440900000000 ] - [ 0.0013040900000000, 0.0012148500000000, -0.0008410600000000 ] - [ -0.0151919800000000, 0.0175212600000000, 0.0229731000000000 ] - [ -0.0007844100000000, 0.0007368700000000, 0.0000276300000000 ] - [ 0.0050266700000000, 0.0088877900000000, 0.0110543000000000 ] - [ -0.0001664600000000, -0.0005392300000000, 0.0000001300000000 ] - [ -0.0003117400000000, -0.0010385200000000, -0.0002678600000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0088679900000000, -0.0047046800000000, -0.1190124800000000 ] - [ 0.0008840600000000, 0.0001076500000000, -0.0012874200000000 ] - [ -0.0023849100000000, 0.0031004200000000, 0.0042738300000000 ] - [ 0.0001504000000000, 0.0003656000000000, 0.0010852100000000 ] - [ -0.0003178300000000, -0.0010263500000000, -0.0231710200000000 ] - [ 0.0000984300000000, 0.0003564600000000, -0.0024785800000000 ] - [ -0.0002054500000000, -0.0000001100000000, 0.0012527000000000 ] - [ -0.0010373100000000, 0.0002746800000000, 0.0010354600000000 ] - [ -0.0038826700000000, -0.0046730200000000, -0.0020919500000000 ] - [ 0.0088614800000000, -0.0027710900000000, -0.0020529700000000 ] - [ -0.0006974600000000, -0.0003969600000000, 0.0014528400000000 ] - [ 0.0002487100000000, -0.0003560800000000, 0.0014460300000000 ] - [ 0.0043017400000000, -0.0003526400000000, -0.0056235400000000 ] - [ 0.0091929000000000, -0.0009406900000000, -0.0286716600000000 ] - [ 0.0003414700000000, -0.0004381100000000, 0.0008383000000000 ] - [ -0.0044334900000000, -0.0055397000000000, 0.0024239000000000 ] - [ -0.0024830300000000, -0.0045864800000000, 0.0072746300000000 ] - [ 0.0007523000000000, -0.0006190700000000, 0.0016344400000000 ] - [ 0.0009597700000000, 0.0006482300000000, 0.0114551300000000 ] - [ -0.0000348600000000, -0.0000506800000000, 0.0015784200000000 ] - [ -0.0005805900000000, 0.0001566900000000, -0.0017268700000000 ] - [ 0.0002663000000000, 0.0001741500000000, -0.0013040300000000 ] - [ 0.0023657900000000, -0.0045747700000000, -0.0147022100000000 ] - [ -0.0007367400000000, -0.0009268600000000, -0.0019760500000000 ] - [ -0.0018104300000000, 0.0040360400000000, 0.0055597000000000 ] - [ 0.0040249500000000, -0.0001106300000000, 0.0058116100000000 ] - [ 0.0025105400000000, 0.0031418800000000, 0.0046473400000000 ] - [ -0.0052001400000000, 0.0005372100000000, 0.0067685900000000 ] - [ -0.0007846300000000, 0.0000255100000000, -0.0016183400000000 ] - [ 0.0034422000000000, 0.0040649800000000, -0.0040447200000000 ] - [ -0.0004501900000000, 0.0005373400000000, -0.0021757000000000 ] - [ -0.0020306100000000, 0.0038347500000000, -0.0053955700000000 ] - [ -0.0042714700000000, 0.0139175500000000, -0.0163240100000000 ] - [ 0.0013851800000000, 0.0013364400000000, -0.0002096200000000 ] - [ 0.0092553100000000, 0.0164167100000000, -0.0219788400000000 ] - [ -0.0006619000000000, 0.0005281600000000, 0.0002760000000000 ] - [ 0.0002424700000000, -0.0005360600000000, -0.0003640700000000 ] - [ 0.0002438400000000, -0.0003194800000000, -0.0000699700000000 ] - [ 0.0001927800000000, -0.0020881800000000, 0.0042715500000000 ] - [ -0.0003890000000000, 0.0003856800000000, 0.0007835600000000 ] - [ -0.0247499900000000, 0.0129008500000000, 0.2552747600000000 ] - [ -0.0000302000000000, -0.0000091400000000, 0.0018563000000000 ] - [ -0.0008595200000000, -0.0001521700000000, 0.0047519200000000 ] - [ 0.0002421700000000, 0.0001101900000000, 0.0004892500000000 ] - [ -0.0009018000000000, 0.0007868300000000, -0.0047923300000000 ] - [ -0.0002038800000000, 0.0006470500000000, -0.0015404500000000 ] - [ 0.0000099900000000, -0.0000983500000000, -0.0009811500000000 ] - [ -0.0001456100000000, -0.0001133700000000, -0.0004026500000000 ] - [ 0.0011484800000000, -0.0013180300000000, -0.0045490300000000 ] - [ 0.0006433200000000, -0.0001002600000000, -0.0009201300000000 ] - [ -0.0199830700000000, -0.0040815400000000, -0.0183846000000000 ] - [ 0.0020502400000000, 0.0002639500000000, 0.0005677700000000 ] - [ 0.0011116800000000, 0.0016076900000000, -0.0001211900000000 ] - [ -0.0010699000000000, 0.0006677500000000, -0.0000865500000000 ] - [ -0.0014029700000000, 0.0018257100000000, -0.0004598200000000 ] - [ 0.0008694800000000, 0.0011164100000000, 0.0002117400000000 ] - [ 0.0112171200000000, -0.0009608300000000, -0.0103002700000000 ] - [ -0.0020186600000000, -0.0009218100000000, -0.0001082200000000 ] - [ -0.0010834600000000, -0.0018212100000000, 0.0003292700000000 ] - [ 0.0022290000000000, -0.0012867500000000, 0.0006380500000000 ] - [ 0.0010787300000000, -0.0004726200000000, -0.0003089400000000 ] - [ -0.0010819700000000, -0.0006357700000000, -0.0003290000000000 ] - [ 0.0000032600000000, -0.0003402000000000, 0.0010486000000000 ] - [ -0.0004570300000000, -0.0004916800000000, 0.0011217500000000 ] - [ 0.0013467700000000, 0.0007963300000000, 0.0058067400000000 ] - [ -0.0010152500000000, 0.0005121000000000, 0.0058017300000000 ] - [ -0.0001159400000000, 0.0001686500000000, 0.0044026800000000 ] - [ -0.0009048500000000, 0.0000416000000000, 0.0046215500000000 ] - [ -0.0002996600000000, -0.0005784900000000, -0.0014578100000000 ] - [ -0.0011397800000000, -0.0007046100000000, -0.0048501500000000 ] - [ -0.0000253600000000, 0.0000618500000000, -0.0004341900000000 ] - [ -0.0000838300000000, 0.0002354700000000, -0.0041133300000000 ] - [ 0.0001555300000000, 0.0005441400000000, -0.0029759300000000 ] - [ 0.0014208700000000, 0.0008690000000000, -0.0051437100000000 ] - [ -0.0018485900000000, -0.0006914200000000, 0.0010618100000000 ] - [ 0.0144609200000000, -0.0167409500000000, -0.0225003400000000 ] - [ 0.0008711800000000, -0.0006999700000000, 0.0001351400000000 ] - [ -0.0050388400000000, -0.0089834700000000, -0.0110485300000000 ] - [ -0.0003742400000000, -0.0006908500000000, -0.0000792900000000 ] - [ -0.0002202200000000, -0.0001965700000000, 0.0001789100000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0042258400000000, 0.0004811500000000, 0.0008701300000000 ] - [ -0.0022871600000000, 0.0000653100000000, -0.0002966400000000 ] - [ 0.0027411700000000, 0.0001034900000000, 0.0001071300000000 ] - [ -0.0024526800000000, -0.0000441400000000, -0.0000282000000000 ] - [ 0.0341759100000000, -0.0223911800000000, 0.0136326800000000 ] - [ -0.0075400100000000, 0.0002883700000000, 0.0024105400000000 ] - [ 0.0069542500000000, -0.0043081400000000, -0.0026568300000000 ] - [ -0.0038894500000000, 0.0004208600000000, 0.0006822600000000 ] - [ -0.0032873100000000, 0.0035405100000000, 0.0063487000000000 ] - [ -0.0011792400000000, -0.0024030600000000, -0.0077387900000000 ] - [ -0.0015641300000000, -0.0029066200000000, 0.0017973500000000 ] - [ -0.0001238900000000, -0.0001755200000000, -0.0009441200000000 ] - [ -0.0028613300000000, 0.0045481600000000, -0.0037368500000000 ] - [ 0.0019425700000000, -0.0059465000000000, 0.0002859400000000 ] - [ -0.0013498100000000, -0.0008322500000000, -0.0006582500000000 ] - [ -0.0020266200000000, 0.0026870400000000, 0.0009099600000000 ] - [ 0.0061542900000000, 0.0000640700000000, 0.0011039400000000 ] - [ -0.0028364200000000, -0.0005373700000000, -0.0000949600000000 ] - [ 0.0045223600000000, -0.0010463200000000, 0.0018404500000000 ] - [ -0.0023775400000000, 0.0007101000000000, -0.0000699200000000 ] - [ 0.0291364800000000, 0.0222977100000000, -0.0199729500000000 ] - [ -0.0084953900000000, -0.0006798100000000, -0.0023757200000000 ] - [ 0.0024747700000000, -0.0005036500000000, -0.0004988300000000 ] - [ -0.0034563000000000, -0.0002409300000000, -0.0003686200000000 ] - [ 0.0002004100000000, 0.0006201000000000, 0.0008925100000000 ] - [ 0.0006577600000000, 0.0004605800000000, -0.0001105200000000 ] - [ -0.0011412500000000, 0.0034369000000000, -0.0028541300000000 ] - [ -0.0021319500000000, -0.0002245900000000, 0.0030130600000000 ] - [ -0.0033525500000000, -0.0047779500000000, 0.0025602800000000 ] - [ 0.0037144300000000, 0.0045799100000000, -0.0026268400000000 ] - [ -0.0105004700000000, -0.0005052200000000, -0.0037880700000000 ] - [ 0.0672939400000000, -0.0154567800000000, -0.0296047900000000 ] - [ -0.0036493700000000, 0.0026925100000000, 0.0036627700000000 ] - [ 0.0027465100000000, 0.0001692100000000, -0.0009720400000000 ] - [ -0.0014654700000000, 0.0004737900000000, 0.0003957200000000 ] - [ 0.0012203400000000, -0.0000743000000000, 0.0001831700000000 ] - [ -0.0026736400000000, -0.0009074500000000, 0.0020543800000000 ] - [ 0.0027468500000000, -0.0001019600000000, -0.0003900200000000 ] - [ -0.0052388900000000, 0.0000231700000000, -0.0002731500000000 ] - [ 0.0046885100000000, 0.0000387800000000, 0.0007347400000000 ] - [ -0.0048317900000000, -0.0001363100000000, 0.0016242300000000 ] - [ 0.0040123400000000, -0.0003376200000000, 0.0005246500000000 ] - [ -0.1768183700000000, 0.0178219200000000, 0.0438773900000000 ] - [ 0.0052662300000000, 0.0001836900000000, -0.0010212400000000 ] - [ -0.0014043300000000, 0.0003027100000000, -0.0009294100000000 ] - [ 0.0009689400000000, 0.0002553700000000, -0.0002301300000000 ] - [ -0.0022213600000000, 0.0010743700000000, -0.0001312000000000 ] - [ 0.0013348800000000, 0.0000283900000000, 0.0005500700000000 ] - [ -0.0021705200000000, -0.0010853600000000, 0.0003273000000000 ] - [ 0.0018210900000000, 0.0002418700000000, -0.0002377800000000 ] - [ -0.0027890300000000, -0.0021194800000000, 0.0019483700000000 ] - [ 0.0022153800000000, 0.0008317500000000, -0.0013757200000000 ] - [ 0.0024802700000000, 0.0010096500000000, -0.0090864700000000 ] - [ 0.0017880700000000, 0.0000697200000000, 0.0020493900000000 ] - [ -0.0017232300000000, 0.0014287200000000, 0.0004750300000000 ] - [ 0.0012473800000000, 0.0001169900000000, -0.0004569800000000 ] - [ -0.0005896200000000, -0.0021697800000000, -0.0013383100000000 ] - [ 0.0011671300000000, 0.0002608000000000, 0.0010875800000000 ] - [ 0.0076198600000000, -0.0014764300000000, 0.0154303300000000 ] - [ 0.0018712700000000, -0.0001366100000000, -0.0013392600000000 ] - [ -0.0004970200000000, 0.0017174800000000, -0.0016866600000000 ] - [ 0.0012836500000000, -0.0004535700000000, 0.0019181600000000 ] - [ 0.0124868400000000, 0.0105030100000000, -0.0025359800000000 ] - [ 0.0136894600000000, -0.0105099100000000, 0.0060924300000000 ] - [ 0.0180018200000000, -0.0119679300000000, 0.0017348700000000 ] - [ 0.0135104800000000, 0.0094029700000000, 0.0008353900000000 ] - [ 0.0000298300000000, -0.0003768900000000, -0.0000711800000000 ] - [ 0.0000601300000000, -0.0003411100000000, -0.0005806400000000 ] - [ 0.0017182000000000, -0.0002146200000000, -0.0002270400000000 ] - [ -0.0006317500000000, -0.0004180000000000, -0.0011828600000000 ] - [ 0.0005099700000000, 0.0003111100000000, 0.0004558200000000 ] - [ -0.0001244900000000, -0.0005345800000000, -0.0003616000000000 ] - [ 0.0008602400000000, -0.0006262000000000, 0.0001999900000000 ] - [ 0.0004271900000000, 0.0007470500000000, -0.0011452900000000 ] - [ 0.0030212300000000, -0.0008105000000000, 0.0009708600000000 ] - [ -0.0017710900000000, 0.0111414000000000, -0.0114737200000000 ] - [ 0.0012057800000000, 0.0000107100000000, 0.0000789000000000 ] - [ -0.0011463500000000, 0.0001356000000000, -0.0003369600000000 ] - [ 0.0020563700000000, 0.0000187800000000, 0.0007958000000000 ] - [ -0.0036506100000000, -0.0075371500000000, -0.0086535900000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0029471500000000, -0.0007104500000000, -0.0011407600000000 ] - [ 0.0035580100000000, -0.0002861300000000, 0.0000689000000000 ] - [ -0.0029846500000000, 0.0004135900000000, -0.0005626600000000 ] - [ 0.0021998100000000, 0.0005550000000000, -0.0004150000000000 ] - [ -0.0339677000000000, 0.0221112900000000, -0.0135227100000000 ] - [ 0.0078181300000000, 0.0002178500000000, -0.0028922100000000 ] - [ -0.0082005700000000, 0.0040992700000000, 0.0024542400000000 ] - [ 0.0026209300000000, -0.0006475100000000, -0.0009307900000000 ] - [ 0.0045581700000000, -0.0033116400000000, -0.0065486500000000 ] - [ 0.0024395700000000, 0.0026565800000000, 0.0075653900000000 ] - [ 0.0013210300000000, 0.0023991800000000, -0.0022468500000000 ] - [ -0.0001556800000000, -0.0003425400000000, 0.0005006600000000 ] - [ 0.0031254800000000, -0.0050405100000000, 0.0032653200000000 ] - [ -0.0017457100000000, 0.0054527300000000, -0.0007562300000000 ] - [ 0.0000919000000000, 0.0010610100000000, 0.0004142200000000 ] - [ 0.0007432900000000, -0.0024511200000000, -0.0011554000000000 ] - [ -0.0048103600000000, -0.0010980500000000, -0.0012329000000000 ] - [ 0.0041797100000000, -0.0004853200000000, 0.0000007500000000 ] - [ -0.0042466200000000, 0.0013780400000000, -0.0018907100000000 ] - [ 0.0026493200000000, -0.0003821600000000, 0.0000138700000000 ] - [ -0.0295729200000000, -0.0213217300000000, 0.0193730900000000 ] - [ 0.0082425500000000, 0.0010101200000000, 0.0023358400000000 ] - [ -0.0037771900000000, -0.0005204700000000, 0.0004221500000000 ] - [ 0.0021166600000000, -0.0007824700000000, 0.0002534800000000 ] - [ 0.0011468100000000, 0.0004061500000000, -0.0009964500000000 ] - [ 0.0006604400000000, 0.0005634000000000, 0.0000127000000000 ] - [ 0.0014208800000000, -0.0037634200000000, 0.0027966200000000 ] - [ 0.0023815800000000, -0.0000956000000000, -0.0030587700000000 ] - [ 0.0030978300000000, 0.0044477900000000, -0.0026004500000000 ] - [ -0.0040474600000000, -0.0049299400000000, 0.0025833500000000 ] - [ 0.0091524900000000, 0.0015156500000000, 0.0036531300000000 ] - [ -0.0726084400000000, 0.0175131300000000, 0.0321782900000000 ] - [ 0.0042266200000000, -0.0014666200000000, -0.0037129300000000 ] - [ -0.0022167800000000, 0.0010514400000000, 0.0008964800000000 ] - [ 0.0013811200000000, -0.0005293100000000, -0.0002678000000000 ] - [ -0.0013151300000000, 0.0000195400000000, -0.0000350600000000 ] - [ 0.0032581300000000, 0.0003769300000000, -0.0018114700000000 ] - [ -0.0021997700000000, -0.0004116800000000, 0.0006058200000000 ] - [ 0.0045458400000000, 0.0003408900000000, 0.0005855500000000 ] - [ -0.0054010200000000, 0.0004039700000000, -0.0004204000000000 ] - [ 0.0048881200000000, 0.0002170600000000, -0.0004706800000000 ] - [ -0.0039664200000000, 0.0003147200000000, 0.0006377700000000 ] - [ 0.1811540900000000, -0.0180695000000000, -0.0476674700000000 ] - [ -0.0048999800000000, 0.0003713400000000, 0.0001111300000000 ] - [ 0.0010314900000000, 0.0002436500000000, 0.0000165200000000 ] - [ -0.0013432400000000, 0.0002929200000000, -0.0006855800000000 ] - [ 0.0021710500000000, -0.0010810800000000, 0.0012911000000000 ] - [ -0.0013764500000000, -0.0000304400000000, 0.0006022900000000 ] - [ 0.0028888900000000, 0.0015250300000000, -0.0000163400000000 ] - [ -0.0010987600000000, 0.0001905800000000, 0.0005430500000000 ] - [ 0.0022295200000000, 0.0016021900000000, -0.0017258900000000 ] - [ -0.0027608200000000, -0.0013536500000000, 0.0016112800000000 ] - [ -0.0023991000000000, -0.0010508400000000, 0.0091789000000000 ] - [ -0.0016929700000000, -0.0001200900000000, -0.0019172800000000 ] - [ 0.0011831200000000, -0.0002085700000000, -0.0005454300000000 ] - [ -0.0017710300000000, 0.0011034400000000, 0.0003956300000000 ] - [ 0.0011117500000000, 0.0009448000000000, 0.0012657700000000 ] - [ -0.0006278500000000, -0.0014871800000000, -0.0011713800000000 ] - [ -0.0077023400000000, 0.0015145300000000, -0.0151613100000000 ] - [ -0.0019396700000000, 0.0001966500000000, 0.0014862900000000 ] - [ 0.0010276000000000, -0.0012058000000000, 0.0019049200000000 ] - [ -0.0007293900000000, 0.0009723300000000, -0.0017112800000000 ] - [ -0.0130803600000000, -0.0108209900000000, 0.0028240200000000 ] - [ -0.0145971000000000, 0.0102695500000000, -0.0058666900000000 ] - [ -0.0176899400000000, 0.0117713200000000, -0.0005646000000000 ] - [ -0.0137017100000000, -0.0096120600000000, 0.0003021600000000 ] - [ 0.0003190600000000, -0.0001736400000000, -0.0008338000000000 ] - [ 0.0003336700000000, -0.0002117500000000, -0.0003311200000000 ] - [ -0.0020986200000000, -0.0003399900000000, -0.0006906600000000 ] - [ 0.0002670400000000, -0.0001318400000000, 0.0002715200000000 ] - [ -0.0005607400000000, -0.0003040200000000, 0.0007010100000000 ] - [ 0.0000884100000000, 0.0005299400000000, 0.0015192500000000 ] - [ -0.0001530400000000, 0.0001987800000000, 0.0001071400000000 ] - [ 0.0002874700000000, -0.0011756800000000, 0.0014524100000000 ] - [ -0.0035770200000000, 0.0013290100000000, -0.0007267300000000 ] - [ 0.0013091400000000, -0.0106938300000000, 0.0117652900000000 ] - [ -0.0011191900000000, 0.0000446200000000, 0.0000561100000000 ] - [ 0.0012490000000000, -0.0000867700000000, 0.0004956400000000 ] - [ -0.0025913200000000, -0.0012377800000000, -0.0008581400000000 ] - [ 0.0031985200000000, 0.0063461300000000, 0.0086235400000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010835600000000, -0.0055249900000000, -0.0057182000000000 ] - [ 0.0003807600000000, -0.0010732600000000, -0.0007669900000000 ] - [ -0.0013605800000000, -0.0023717800000000, 0.0015674400000000 ] - [ 0.0001929300000000, -0.0002960800000000, 0.0004167200000000 ] - [ -0.0239386500000000, 0.0559964900000000, -0.0326086000000000 ] - [ -0.0017025600000000, 0.0013628200000000, 0.0006647600000000 ] - [ -0.0045576200000000, 0.0025510700000000, -0.0035690200000000 ] - [ -0.0003527400000000, 0.0010028600000000, -0.0001517700000000 ] - [ 0.0021161700000000, 0.0021409800000000, -0.0046183200000000 ] - [ -0.0023192000000000, 0.0020177000000000, -0.0030327800000000 ] - [ -0.0009205600000000, 0.0001575400000000, 0.0008177700000000 ] - [ 0.0022850600000000, 0.0011960000000000, 0.0014941400000000 ] - [ 0.0018035000000000, -0.0034063000000000, 0.0008561300000000 ] - [ -0.0051187000000000, -0.0065033600000000, 0.0005051200000000 ] - [ -0.0013382800000000, -0.0005332700000000, -0.0003205000000000 ] - [ 0.0007558000000000, -0.0039921500000000, -0.0005932900000000 ] - [ 0.0013417400000000, 0.0043232800000000, 0.0005831100000000 ] - [ 0.0007734900000000, 0.0006979300000000, 0.0003006100000000 ] - [ 0.0017165800000000, -0.0030209100000000, 0.0027230800000000 ] - [ -0.0001460400000000, -0.0005491100000000, 0.0006704900000000 ] - [ 0.0246358000000000, 0.0598960000000000, -0.0389124100000000 ] - [ 0.0024606600000000, 0.0021905900000000, 0.0013693000000000 ] - [ -0.0012407200000000, -0.0107232400000000, -0.0024953600000000 ] - [ -0.0004859300000000, -0.0030353700000000, -0.0008016900000000 ] - [ 0.0008306000000000, -0.0014253500000000, 0.0001397100000000 ] - [ 0.0006494600000000, -0.0022441900000000, 0.0005581200000000 ] - [ 0.0010294100000000, 0.0004302400000000, 0.0011667800000000 ] - [ -0.0037520000000000, 0.0020925100000000, 0.0037718800000000 ] - [ -0.0013042000000000, -0.0035517800000000, 0.0011304100000000 ] - [ 0.0043360600000000, -0.0053999200000000, 0.0026284000000000 ] - [ -0.0001249400000000, 0.0061303100000000, -0.0015214600000000 ] - [ -0.0159862900000000, 0.0193039500000000, 0.0042964800000000 ] - [ 0.0019853700000000, 0.0010443700000000, 0.0066718200000000 ] - [ -0.0000925900000000, 0.0000656200000000, 0.0006738300000000 ] - [ 0.0003256300000000, 0.0041301800000000, -0.0004827800000000 ] - [ 0.0000620900000000, 0.0009581200000000, 0.0000960200000000 ] - [ -0.0020936900000000, 0.0015588400000000, -0.0073253600000000 ] - [ 0.0006906500000000, -0.0007030200000000, -0.0006072100000000 ] - [ -0.0009671300000000, 0.0232604400000000, 0.0011401100000000 ] - [ -0.0005521200000000, 0.0018337000000000, 0.0006084500000000 ] - [ 0.0000301600000000, 0.0237134200000000, 0.0009532900000000 ] - [ -0.0000406200000000, 0.0012860300000000, 0.0007465000000000 ] - [ 0.0163721700000000, -0.1912562200000000, 0.0880362500000000 ] - [ 0.0001019900000000, -0.0018678900000000, 0.0002432900000000 ] - [ -0.0002180600000000, 0.0014998800000000, -0.0010566200000000 ] - [ -0.0001705600000000, 0.0011461300000000, -0.0008568800000000 ] - [ 0.0010008100000000, -0.0007052800000000, 0.0000707200000000 ] - [ -0.0000881900000000, -0.0004420100000000, 0.0002244400000000 ] - [ -0.0005264900000000, -0.0006641800000000, -0.0007947400000000 ] - [ 0.0004676900000000, -0.0002570300000000, -0.0002306500000000 ] - [ -0.0020269800000000, 0.0015645500000000, -0.0016603400000000 ] - [ 0.0013716700000000, 0.0011202300000000, -0.0001479400000000 ] - [ 0.0013922400000000, -0.0033969200000000, -0.0009271000000000 ] - [ -0.0000315900000000, -0.0016783100000000, -0.0003736300000000 ] - [ 0.0010483200000000, 0.0015023300000000, 0.0008944200000000 ] - [ -0.0010552700000000, 0.0013708400000000, 0.0000528200000000 ] - [ -0.0006446100000000, 0.0004383900000000, 0.0014001600000000 ] - [ 0.0008219200000000, 0.0003138500000000, 0.0004437800000000 ] - [ -0.0014860400000000, -0.0049361800000000, -0.0016997900000000 ] - [ 0.0007162600000000, -0.0023060400000000, 0.0001117700000000 ] - [ 0.0015022500000000, 0.0017435900000000, -0.0015480500000000 ] - [ -0.0005901700000000, 0.0011862900000000, -0.0009464600000000 ] - [ 0.0085537700000000, 0.0019098100000000, -0.0004585000000000 ] - [ -0.0107961500000000, 0.0021334300000000, -0.0023932400000000 ] - [ -0.0112997900000000, 0.0026596700000000, 0.0008824100000000 ] - [ 0.0082618600000000, 0.0012146000000000, 0.0010164000000000 ] - [ 0.0002749900000000, 0.0027627900000000, 0.0004532700000000 ] - [ 0.0002905800000000, 0.0027615000000000, 0.0004754000000000 ] - [ -0.0001295900000000, -0.0009602200000000, -0.0011826700000000 ] - [ -0.0003375100000000, -0.0027418200000000, -0.0015940300000000 ] - [ 0.0003348800000000, 0.0003113700000000, 0.0002805800000000 ] - [ -0.0007303300000000, 0.0019285900000000, 0.0001491900000000 ] - [ 0.0000320600000000, 0.0002126700000000, -0.0001547700000000 ] - [ 0.0011024500000000, 0.0021031700000000, -0.0020475400000000 ] - [ -0.0009882700000000, 0.0000397100000000, -0.0006861300000000 ] - [ 0.0096730000000000, 0.0094543600000000, -0.0186936400000000 ] - [ 0.0001408000000000, 0.0009213800000000, -0.0000340600000000 ] - [ -0.0000993500000000, 0.0031157400000000, -0.0007085800000000 ] - [ -0.0000784400000000, -0.0011697000000000, 0.0002894000000000 ] - [ -0.0032526400000000, 0.0039800000000000, 0.0101463200000000 ]- atom: 43 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001835700000000, 0.0052719400000000, 0.0055492600000000 ] - [ 0.0008760400000000, 0.0008346500000000, 0.0005337100000000 ] - [ 0.0010947700000000, 0.0028830800000000, -0.0019984100000000 ] - [ -0.0004528800000000, 0.0008069900000000, -0.0008583500000000 ] - [ 0.0261180200000000, -0.0579730100000000, 0.0345178000000000 ] - [ 0.0019417200000000, -0.0008565700000000, -0.0011032800000000 ] - [ 0.0033128100000000, -0.0027526500000000, 0.0033401300000000 ] - [ -0.0009115400000000, -0.0012334000000000, -0.0000815100000000 ] - [ -0.0008687500000000, -0.0019084500000000, 0.0043977500000000 ] - [ 0.0035692300000000, -0.0018006000000000, 0.0027662200000000 ] - [ 0.0006605300000000, -0.0006539100000000, -0.0012577900000000 ] - [ -0.0025300900000000, -0.0016994400000000, -0.0019342100000000 ] - [ -0.0015602300000000, 0.0028891500000000, -0.0013073100000000 ] - [ 0.0054262500000000, 0.0059657700000000, -0.0009773500000000 ] - [ 0.0000720000000000, 0.0007783900000000, 0.0000818900000000 ] - [ -0.0020246100000000, 0.0042581600000000, 0.0003571700000000 ] - [ -0.0000045300000000, -0.0053403000000000, -0.0006834400000000 ] - [ 0.0005702400000000, -0.0017282900000000, -0.0003990500000000 ] - [ -0.0014442400000000, 0.0033303000000000, -0.0027871300000000 ] - [ 0.0004128700000000, 0.0008728000000000, -0.0007269000000000 ] - [ -0.0233107800000000, -0.0576216000000000, 0.0365253400000000 ] - [ -0.0027483900000000, -0.0018631400000000, -0.0014359900000000 ] - [ -0.0001470700000000, 0.0097098100000000, 0.0023294100000000 ] - [ -0.0008537600000000, 0.0020084500000000, 0.0006935600000000 ] - [ 0.0005060600000000, 0.0024525600000000, -0.0002333100000000 ] - [ 0.0007002600000000, 0.0032666900000000, -0.0006541000000000 ] - [ -0.0007543600000000, -0.0007850300000000, -0.0012122500000000 ] - [ 0.0040213700000000, -0.0024256200000000, -0.0038139800000000 ] - [ 0.0010264400000000, 0.0032412700000000, -0.0011817300000000 ] - [ -0.0045464100000000, 0.0050896600000000, -0.0026704600000000 ] - [ -0.0012041700000000, -0.0051037000000000, 0.0014002600000000 ] - [ 0.0148255600000000, -0.0185393000000000, -0.0045069600000000 ] - [ -0.0014737100000000, 0.0002174300000000, -0.0067761200000000 ] - [ 0.0006310800000000, 0.0011689300000000, -0.0007536200000000 ] - [ -0.0004274900000000, -0.0041793200000000, 0.0006595400000000 ] - [ -0.0001545900000000, -0.0010036600000000, 0.0000647700000000 ] - [ 0.0025942000000000, -0.0020702300000000, 0.0074601800000000 ] - [ -0.0001331600000000, 0.0001787600000000, 0.0008411500000000 ] - [ 0.0002128500000000, -0.0224525800000000, -0.0008285900000000 ] - [ -0.0001741800000000, -0.0014148500000000, -0.0003178800000000 ] - [ 0.0000012300000000, -0.0241056600000000, 0.0002148700000000 ] - [ 0.0000885400000000, -0.0012830100000000, 0.0004060000000000 ] - [ -0.0195050900000000, 0.1926009300000000, -0.0889476900000000 ] - [ 0.0002827300000000, 0.0024264800000000, -0.0011717800000000 ] - [ -0.0001512600000000, -0.0009468500000000, 0.0001334300000000 ] - [ -0.0002038600000000, -0.0005855400000000, -0.0000688500000000 ] - [ -0.0010439600000000, 0.0006884400000000, 0.0010775900000000 ] - [ 0.0000404700000000, 0.0004282300000000, 0.0009315300000000 ] - [ 0.0012477600000000, 0.0011107700000000, 0.0010996400000000 ] - [ 0.0002361200000000, 0.0006902200000000, 0.0005398800000000 ] - [ 0.0014812700000000, -0.0020802600000000, 0.0019135300000000 ] - [ -0.0019276200000000, -0.0016309400000000, 0.0003795700000000 ] - [ -0.0012903100000000, 0.0033288700000000, 0.0010482400000000 ] - [ 0.0001175400000000, 0.0016302500000000, 0.0005273300000000 ] - [ -0.0015817900000000, -0.0002806900000000, -0.0009567400000000 ] - [ 0.0005277400000000, -0.0001548700000000, -0.0001159000000000 ] - [ 0.0011898700000000, -0.0016664600000000, -0.0014878300000000 ] - [ -0.0002872900000000, -0.0015381500000000, -0.0005155300000000 ] - [ 0.0013086600000000, 0.0050069000000000, 0.0017669200000000 ] - [ -0.0008154300000000, 0.0023599000000000, 0.0000318200000000 ] - [ -0.0009350200000000, -0.0012262300000000, 0.0017727700000000 ] - [ 0.0011374700000000, -0.0006709000000000, 0.0011791800000000 ] - [ -0.0091712800000000, -0.0023397000000000, 0.0007766100000000 ] - [ 0.0100268600000000, -0.0025931300000000, 0.0026963600000000 ] - [ 0.0114278200000000, -0.0026479100000000, 0.0002831600000000 ] - [ -0.0082271700000000, -0.0011631800000000, 0.0001429900000000 ] - [ 0.0001308700000000, -0.0033288000000000, -0.0013820000000000 ] - [ 0.0000708800000000, -0.0033181900000000, -0.0014011900000000 ] - [ -0.0002484400000000, 0.0003985900000000, 0.0002520400000000 ] - [ -0.0000340500000000, 0.0021914100000000, 0.0006725000000000 ] - [ -0.0003791700000000, -0.0003050700000000, 0.0008744100000000 ] - [ 0.0006820000000000, -0.0019244100000000, 0.0009941200000000 ] - [ 0.0006888000000000, -0.0006417400000000, 0.0004586700000000 ] - [ -0.0003862500000000, -0.0025445000000000, 0.0023630600000000 ] - [ 0.0004333600000000, 0.0004854400000000, 0.0009253000000000 ] - [ -0.0103155500000000, -0.0089138700000000, 0.0190904000000000 ] - [ -0.0000557600000000, -0.0008780200000000, 0.0001838000000000 ] - [ 0.0001759300000000, -0.0030644800000000, 0.0008304500000000 ] - [ -0.0004582700000000, -0.0000645400000000, -0.0003586600000000 ] - [ 0.0026907600000000, -0.0052684900000000, -0.0101785000000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016333100000000, -0.0044053200000000, 0.0015346200000000 ] - [ 0.0009109900000000, -0.0001441400000000, 0.0004942300000000 ] - [ 0.0011250600000000, 0.0030365600000000, -0.0040124200000000 ] - [ -0.0000140600000000, 0.0005118400000000, -0.0014006000000000 ] - [ 0.0167119100000000, -0.0350804000000000, 0.0424512600000000 ] - [ 0.0011329100000000, 0.0002300400000000, 0.0014692900000000 ] - [ -0.0050730800000000, -0.0052118500000000, -0.0077218700000000 ] - [ 0.0003589300000000, -0.0006223900000000, -0.0011294200000000 ] - [ 0.0052766000000000, -0.0041667900000000, 0.0009195000000000 ] - [ -0.0058906500000000, -0.0022680600000000, 0.0009305100000000 ] - [ 0.0020744600000000, 0.0024713500000000, -0.0041174900000000 ] - [ -0.0034869100000000, -0.0004785300000000, -0.0037926700000000 ] - [ -0.0000757400000000, -0.0001777800000000, 0.0020495400000000 ] - [ 0.0026794100000000, 0.0045270200000000, 0.0054123100000000 ] - [ -0.0011060300000000, -0.0000931000000000, -0.0007677800000000 ] - [ 0.0024536400000000, -0.0037520800000000, -0.0019753900000000 ] - [ -0.0000805100000000, -0.0017309300000000, -0.0096944500000000 ] - [ 0.0009212700000000, -0.0008426000000000, -0.0016236800000000 ] - [ -0.0027249300000000, 0.0033989000000000, -0.0046550100000000 ] - [ 0.0006199700000000, 0.0004882000000000, -0.0012128000000000 ] - [ -0.0192476500000000, -0.0340299400000000, 0.0357664400000000 ] - [ -0.0002879400000000, -0.0000747800000000, 0.0005817500000000 ] - [ -0.0003975400000000, 0.0010271800000000, 0.0043827400000000 ] - [ -0.0002049400000000, 0.0001315900000000, 0.0018221500000000 ] - [ 0.0012213400000000, 0.0008756800000000, -0.0020409800000000 ] - [ 0.0005129100000000, 0.0010360200000000, -0.0022944700000000 ] - [ -0.0020972100000000, 0.0026242100000000, -0.0045424500000000 ] - [ 0.0049143500000000, -0.0014882600000000, -0.0063391000000000 ] - [ 0.0011524300000000, 0.0016511600000000, -0.0000883200000000 ] - [ -0.0031093000000000, 0.0024089300000000, 0.0014875900000000 ] - [ -0.0028545600000000, -0.0012261300000000, 0.0058605200000000 ] - [ -0.0333443800000000, 0.0056806400000000, 0.0308949600000000 ] - [ 0.0037010700000000, 0.0079304400000000, 0.0086171300000000 ] - [ -0.0006423100000000, 0.0011239900000000, 0.0000606400000000 ] - [ 0.0004114300000000, -0.0015818200000000, -0.0008269800000000 ] - [ -0.0002618600000000, -0.0003040100000000, -0.0000933900000000 ] - [ 0.0041825000000000, -0.0060359000000000, 0.0094727100000000 ] - [ -0.0005329500000000, -0.0003645400000000, 0.0006847300000000 ] - [ -0.0002723500000000, -0.0066988900000000, -0.0039290800000000 ] - [ -0.0010383600000000, -0.0004263400000000, -0.0005060900000000 ] - [ 0.0009530100000000, -0.0013598900000000, -0.0046283800000000 ] - [ -0.0004980400000000, -0.0001892100000000, -0.0003794800000000 ] - [ 0.0455748800000000, 0.0885692900000000, -0.1534534100000000 ] - [ -0.0003766300000000, 0.0009787600000000, -0.0014671400000000 ] - [ 0.0002880600000000, -0.0003160100000000, 0.0009784000000000 ] - [ -0.0004141100000000, -0.0001177100000000, 0.0002120300000000 ] - [ 0.0001737300000000, -0.0000755100000000, 0.0048869300000000 ] - [ -0.0001626300000000, 0.0000689300000000, 0.0016514200000000 ] - [ 0.0002358000000000, 0.0009070300000000, 0.0038938700000000 ] - [ -0.0000328500000000, 0.0005341600000000, 0.0010654700000000 ] - [ 0.0015346500000000, -0.0022328900000000, -0.0006274100000000 ] - [ -0.0022850200000000, -0.0014349600000000, -0.0004075800000000 ] - [ -0.0078202600000000, -0.0001773000000000, 0.0100765400000000 ] - [ 0.0011465000000000, 0.0000854000000000, 0.0004024200000000 ] - [ 0.0009297800000000, 0.0018655700000000, -0.0004388200000000 ] - [ -0.0015394400000000, 0.0012275400000000, -0.0004158100000000 ] - [ -0.0005396800000000, 0.0006491900000000, 0.0003864500000000 ] - [ 0.0010072600000000, -0.0002445500000000, -0.0000987700000000 ] - [ 0.0161062300000000, -0.0017714800000000, 0.0129048800000000 ] - [ -0.0019359400000000, 0.0006583400000000, -0.0002817600000000 ] - [ -0.0008822800000000, -0.0015702900000000, 0.0013903000000000 ] - [ 0.0011660000000000, -0.0003315500000000, 0.0006521500000000 ] - [ -0.0055833100000000, -0.0024494000000000, -0.0026071600000000 ] - [ 0.0020690400000000, -0.0009572800000000, -0.0025702000000000 ] - [ -0.0028234300000000, 0.0020587700000000, -0.0044966100000000 ] - [ -0.0006997100000000, -0.0002283600000000, -0.0042814100000000 ] - [ 0.0000565500000000, -0.0012170900000000, -0.0017092200000000 ] - [ 0.0005681600000000, -0.0011947800000000, -0.0017138200000000 ] - [ -0.0004131100000000, 0.0004390000000000, 0.0027057600000000 ] - [ 0.0005401700000000, 0.0008475300000000, 0.0034125200000000 ] - [ -0.0002303900000000, -0.0001320900000000, 0.0015732700000000 ] - [ 0.0002568700000000, -0.0004653800000000, 0.0049498000000000 ] - [ 0.0003065400000000, -0.0004881000000000, 0.0009191400000000 ] - [ -0.0004633100000000, -0.0021552900000000, 0.0041988900000000 ] - [ 0.0008488500000000, -0.0005260000000000, -0.0009573700000000 ] - [ -0.0116340400000000, -0.0189930800000000, 0.0196640800000000 ] - [ -0.0003867000000000, -0.0001503300000000, 0.0002265600000000 ] - [ 0.0007039500000000, -0.0004307400000000, 0.0007904000000000 ] - [ 0.0001975800000000, 0.0000289300000000, -0.0001976800000000 ] - [ -0.0051939400000000, 0.0123416400000000, 0.0116625700000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003773800000000, 0.0041851600000000, -0.0018277000000000 ] - [ 0.0003467100000000, -0.0000972800000000, -0.0007433000000000 ] - [ -0.0013995600000000, -0.0025551500000000, 0.0035722200000000 ] - [ -0.0002464900000000, -0.0000078900000000, 0.0009572500000000 ] - [ -0.0155842900000000, 0.0340409500000000, -0.0423300800000000 ] - [ -0.0008914700000000, 0.0002756800000000, -0.0018792900000000 ] - [ 0.0037904000000000, 0.0049433700000000, 0.0074704800000000 ] - [ -0.0016177000000000, 0.0003831600000000, 0.0008973900000000 ] - [ -0.0040548000000000, 0.0044403100000000, -0.0011960400000000 ] - [ 0.0071798400000000, 0.0025222300000000, -0.0012142600000000 ] - [ -0.0023499300000000, -0.0030002200000000, 0.0036814200000000 ] - [ 0.0032624800000000, -0.0000267000000000, 0.0033541300000000 ] - [ 0.0003385800000000, -0.0003360200000000, -0.0024634100000000 ] - [ -0.0024275100000000, -0.0050415900000000, -0.0057971600000000 ] - [ -0.0001571100000000, 0.0003293000000000, 0.0005373300000000 ] - [ -0.0037049800000000, 0.0039857400000000, 0.0017512500000000 ] - [ 0.0014271800000000, 0.0007105300000000, 0.0096233600000000 ] - [ 0.0004123400000000, -0.0001825100000000, 0.0015138900000000 ] - [ 0.0029818400000000, -0.0030564200000000, 0.0045954000000000 ] - [ -0.0003524700000000, -0.0001594600000000, 0.0011570200000000 ] - [ 0.0199892200000000, 0.0361337900000000, -0.0365699400000000 ] - [ -0.0000061400000000, 0.0003928400000000, -0.0006650300000000 ] - [ -0.0009277100000000, -0.0020655100000000, -0.0044450900000000 ] - [ -0.0011403400000000, -0.0011558700000000, -0.0019094000000000 ] - [ 0.0001175100000000, 0.0001516000000000, 0.0019327700000000 ] - [ 0.0008380300000000, -0.0000047200000000, 0.0021794300000000 ] - [ 0.0023586700000000, -0.0029302200000000, 0.0044836500000000 ] - [ -0.0046218700000000, 0.0011595400000000, 0.0062812200000000 ] - [ -0.0014197100000000, -0.0019675600000000, 0.0000133900000000 ] - [ 0.0028478500000000, -0.0027334500000000, -0.0015870300000000 ] - [ 0.0015241900000000, 0.0022564300000000, -0.0059259800000000 ] - [ 0.0308389300000000, -0.0044317400000000, -0.0308379000000000 ] - [ -0.0032237000000000, -0.0068282500000000, -0.0088102400000000 ] - [ 0.0011808700000000, 0.0000979100000000, -0.0001203600000000 ] - [ -0.0004931200000000, 0.0015294500000000, 0.0009514600000000 ] - [ 0.0001660000000000, 0.0002594500000000, 0.0002430400000000 ] - [ -0.0037024100000000, 0.0056052800000000, -0.0093792400000000 ] - [ 0.0010931900000000, -0.0001417500000000, -0.0004417400000000 ] - [ -0.0004455400000000, 0.0071460100000000, 0.0042788600000000 ] - [ 0.0003228100000000, 0.0008433800000000, 0.0008033400000000 ] - [ -0.0009059800000000, 0.0014594900000000, 0.0057840300000000 ] - [ 0.0005448100000000, 0.0001920100000000, 0.0015329000000000 ] - [ -0.0459440100000000, -0.0883857600000000, 0.1522910400000000 ] - [ 0.0007618600000000, -0.0004212500000000, 0.0005320200000000 ] - [ -0.0006607600000000, 0.0008727500000000, -0.0019042900000000 ] - [ 0.0000430800000000, 0.0006798600000000, -0.0011372400000000 ] - [ -0.0002182300000000, 0.0000721800000000, -0.0037321200000000 ] - [ 0.0001155100000000, -0.0000697400000000, -0.0004912800000000 ] - [ 0.0004843200000000, -0.0004792900000000, -0.0035892800000000 ] - [ 0.0007486600000000, -0.0001129700000000, -0.0007679200000000 ] - [ -0.0020839600000000, 0.0017105000000000, 0.0008343900000000 ] - [ 0.0017239700000000, 0.0009204300000000, 0.0006248200000000 ] - [ 0.0080431000000000, 0.0001046300000000, -0.0100842600000000 ] - [ -0.0010605400000000, -0.0001276900000000, -0.0002345800000000 ] - [ -0.0014658200000000, -0.0006247700000000, 0.0003556900000000 ] - [ 0.0009984900000000, 0.0000020700000000, 0.0003404100000000 ] - [ 0.0010766400000000, -0.0018834100000000, -0.0004449400000000 ] - [ -0.0004772900000000, -0.0009866100000000, 0.0000348100000000 ] - [ -0.0159802200000000, 0.0017930400000000, -0.0126212300000000 ] - [ 0.0018481400000000, -0.0006066900000000, 0.0004084600000000 ] - [ 0.0014422400000000, 0.0020912600000000, -0.0011490400000000 ] - [ -0.0006209400000000, 0.0008459300000000, -0.0004085900000000 ] - [ 0.0048800900000000, 0.0020211100000000, 0.0029422800000000 ] - [ -0.0027352700000000, 0.0004818900000000, 0.0029285700000000 ] - [ 0.0028007800000000, -0.0020317600000000, 0.0056788400000000 ] - [ 0.0008169200000000, 0.0002689700000000, 0.0054372500000000 ] - [ 0.0003022500000000, 0.0006575000000000, 0.0007840800000000 ] - [ -0.0001854500000000, 0.0006423400000000, 0.0007829800000000 ] - [ 0.0000527600000000, -0.0009963400000000, -0.0036338600000000 ] - [ -0.0009150400000000, -0.0014080900000000, -0.0043395400000000 ] - [ 0.0001861100000000, 0.0001381100000000, -0.0004161100000000 ] - [ -0.0003147800000000, 0.0004900700000000, -0.0037911300000000 ] - [ 0.0004159900000000, 0.0000578000000000, -0.0006198400000000 ] - [ 0.0011706100000000, 0.0017098800000000, -0.0038838800000000 ] - [ -0.0013896900000000, 0.0010270300000000, 0.0011782400000000 ] - [ 0.0109121300000000, 0.0192060100000000, -0.0191782900000000 ] - [ 0.0004802300000000, 0.0001981900000000, -0.0000719300000000 ] - [ -0.0006132200000000, 0.0004804100000000, -0.0006271600000000 ] - [ -0.0007250700000000, -0.0012498800000000, 0.0001277100000000 ] - [ 0.0045751500000000, -0.0134089700000000, -0.0116071100000000 ]