# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/71c146c3-e33a-4abf-b259-f7050fb42939/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 Tl3PdCl5 / Pbca (61) / materials id 29460](https://mdr.nims.go.jp/datasets/0352d81f-e2cc-4f05-afe4-a70db41511bf) ## 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: "Pbca" number: 61 Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.299496020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.019373200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.207347609999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.370388820000000, 0.427319240000000, 0.741401710000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.870388820000000, 0.072680760000000, 0.258598290000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.629611180000000, 0.927319240000000, 0.758598290000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.129611180000000, 0.572680760000000, 0.241401710000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.629611180000000, 0.572680760000000, 0.258598290000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.129611180000000, 0.927319240000000, 0.741401710000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.370388820000000, 0.072680760000000, 0.241401710000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.870388820000000, 0.427319240000000, 0.758598290000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.923824410000000, 0.204222920000000, 0.525328710000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.423824410000000, 0.295777080000000, 0.474671290000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.076175590000000, 0.704222920000000, 0.974671290000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.576175590000000, 0.795777080000000, 0.025328710000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.076175590000000, 0.795777080000000, 0.474671290000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.576175590000000, 0.704222920000000, 0.525328710000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.923824410000000, 0.295777080000000, 0.025328710000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.423824410000000, 0.204222920000000, 0.974671290000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.698770710000000, 0.447967510000000, 0.536278670000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.198770710000000, 0.052032490000000, 0.463721330000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.301229290000000, 0.947967510000000, 0.963721330000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.801229290000000, 0.552032490000000, 0.036278670000000 ] mass: 35.453000 - symbol: Cl # 21 coordinates: [ 0.301229290000000, 0.552032490000000, 0.463721330000000 ] mass: 35.453000 - symbol: Cl # 22 coordinates: [ 0.801229290000000, 0.947967510000000, 0.536278670000000 ] mass: 35.453000 - symbol: Cl # 23 coordinates: [ 0.698770710000000, 0.052032490000000, 0.036278670000000 ] mass: 35.453000 - symbol: Cl # 24 coordinates: [ 0.198770710000000, 0.447967510000000, 0.963721330000000 ] mass: 35.453000 - symbol: Cl # 25 coordinates: [ 0.188326960000000, 0.230706550000000, 0.683488230000000 ] mass: 35.453000 - symbol: Cl # 26 coordinates: [ 0.688326960000000, 0.269293450000000, 0.316511770000000 ] mass: 35.453000 - symbol: Cl # 27 coordinates: [ 0.811673040000000, 0.730706550000000, 0.816511770000000 ] mass: 35.453000 - symbol: Cl # 28 coordinates: [ 0.311673040000000, 0.769293450000000, 0.183488230000000 ] mass: 35.453000 - symbol: Cl # 29 coordinates: [ 0.811673040000000, 0.769293450000000, 0.316511770000000 ] mass: 35.453000 - symbol: Cl # 30 coordinates: [ 0.311673040000000, 0.730706550000000, 0.683488230000000 ] mass: 35.453000 - symbol: Cl # 31 coordinates: [ 0.188326960000000, 0.269293450000000, 0.183488230000000 ] mass: 35.453000 - symbol: Cl # 32 coordinates: [ 0.688326960000000, 0.230706550000000, 0.816511770000000 ] mass: 35.453000 - symbol: Cl # 33 coordinates: [ 0.466090310000000, 0.092725250000000, 0.617739980000000 ] mass: 35.453000 - symbol: Cl # 34 coordinates: [ 0.966090310000000, 0.407274750000000, 0.382260020000000 ] mass: 35.453000 - symbol: Cl # 35 coordinates: [ 0.533909690000000, 0.592725250000000, 0.882260020000000 ] mass: 35.453000 - symbol: Cl # 36 coordinates: [ 0.033909690000000, 0.907274750000000, 0.117739980000000 ] mass: 35.453000 - symbol: Cl # 37 coordinates: [ 0.533909690000000, 0.907274750000000, 0.382260020000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.033909690000000, 0.592725250000000, 0.617739980000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.466090310000000, 0.407274750000000, 0.117739980000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.966090310000000, 0.092725250000000, 0.882260020000000 ] mass: 35.453000 - symbol: Pd # 41 coordinates: [ 0.189984250000000, 0.143644260000000, 0.572546320000000 ] mass: 106.420000 - symbol: Pd # 42 coordinates: [ 0.689984250000000, 0.356355740000000, 0.427453680000000 ] mass: 106.420000 - symbol: Pd # 43 coordinates: [ 0.810015750000000, 0.643644260000000, 0.927453680000000 ] mass: 106.420000 - symbol: Pd # 44 coordinates: [ 0.310015750000000, 0.856355740000000, 0.072546320000000 ] mass: 106.420000 - symbol: Pd # 45 coordinates: [ 0.810015750000000, 0.856355740000000, 0.427453680000000 ] mass: 106.420000 - symbol: Pd # 46 coordinates: [ 0.310015750000000, 0.643644260000000, 0.572546320000000 ] mass: 106.420000 - symbol: Pd # 47 coordinates: [ 0.189984250000000, 0.356355740000000, 0.072546320000000 ] mass: 106.420000 - symbol: Pd # 48 coordinates: [ 0.689984250000000, 0.143644260000000, 0.927453680000000 ] mass: 106.420000 - symbol: Tl # 49 coordinates: [ 0.880174850000000, 0.063877170000000, 0.692223720000000 ] mass: 204.383300 - symbol: Tl # 50 coordinates: [ 0.380174850000000, 0.436122830000000, 0.307776280000000 ] mass: 204.383300 - symbol: Tl # 51 coordinates: [ 0.119825150000000, 0.563877170000000, 0.807776280000000 ] mass: 204.383300 - symbol: Tl # 52 coordinates: [ 0.619825150000000, 0.936122830000000, 0.192223720000000 ] mass: 204.383300 - symbol: Tl # 53 coordinates: [ 0.119825150000000, 0.936122830000000, 0.307776280000000 ] mass: 204.383300 - symbol: Tl # 54 coordinates: [ 0.619825150000000, 0.563877170000000, 0.692223720000000 ] mass: 204.383300 - symbol: Tl # 55 coordinates: [ 0.880174850000000, 0.436122830000000, 0.192223720000000 ] mass: 204.383300 - symbol: Tl # 56 coordinates: [ 0.380174850000000, 0.063877170000000, 0.807776280000000 ] mass: 204.383300 - symbol: Tl # 57 coordinates: [ 0.111369110000000, 0.402860490000000, 0.584554520000000 ] mass: 204.383300 - symbol: Tl # 58 coordinates: [ 0.611369110000000, 0.097139510000000, 0.415445480000000 ] mass: 204.383300 - symbol: Tl # 59 coordinates: [ 0.888630890000000, 0.902860490000000, 0.915445480000000 ] mass: 204.383300 - symbol: Tl # 60 coordinates: [ 0.388630890000000, 0.597139510000000, 0.084554520000000 ] mass: 204.383300 - symbol: Tl # 61 coordinates: [ 0.888630890000000, 0.597139510000000, 0.415445480000000 ] mass: 204.383300 - symbol: Tl # 62 coordinates: [ 0.388630890000000, 0.902860490000000, 0.584554520000000 ] mass: 204.383300 - symbol: Tl # 63 coordinates: [ 0.111369110000000, 0.097139510000000, 0.084554520000000 ] mass: 204.383300 - symbol: Tl # 64 coordinates: [ 0.611369110000000, 0.402860490000000, 0.915445480000000 ] mass: 204.383300 - symbol: Tl # 65 coordinates: [ 0.603186190000000, 0.297189910000000, 0.648739980000000 ] mass: 204.383300 - symbol: Tl # 66 coordinates: [ 0.103186190000000, 0.202810090000000, 0.351260020000000 ] mass: 204.383300 - symbol: Tl # 67 coordinates: [ 0.396813810000000, 0.797189910000000, 0.851260020000000 ] mass: 204.383300 - symbol: Tl # 68 coordinates: [ 0.896813810000000, 0.702810090000000, 0.148739980000000 ] mass: 204.383300 - symbol: Tl # 69 coordinates: [ 0.396813810000000, 0.702810090000000, 0.351260020000000 ] mass: 204.383300 - symbol: Tl # 70 coordinates: [ 0.896813810000000, 0.797189910000000, 0.648739980000000 ] mass: 204.383300 - symbol: Tl # 71 coordinates: [ 0.603186190000000, 0.202810090000000, 0.148739980000000 ] mass: 204.383300 - symbol: Tl # 72 coordinates: [ 0.103186190000000, 0.297189910000000, 0.851260020000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.136995759331889, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.062424414957759, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.061700410459698 ] # c*unit_cell: lattice: - [ 7.299496020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.019373200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.207347609999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.370388820000000, 0.427319240000000, 0.741401710000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.870388820000000, 0.072680760000000, 0.258598290000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.629611180000000, 0.927319240000000, 0.758598290000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.129611180000000, 0.572680760000000, 0.241401710000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.629611180000000, 0.572680760000000, 0.258598290000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.129611180000000, 0.927319240000000, 0.741401710000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.370388820000000, 0.072680760000000, 0.241401710000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.870388820000000, 0.427319240000000, 0.758598290000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.923824410000000, 0.204222920000000, 0.525328710000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.423824410000000, 0.295777080000000, 0.474671290000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.076175590000000, 0.704222920000000, 0.974671290000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.576175590000000, 0.795777080000000, 0.025328710000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.076175590000000, 0.795777080000000, 0.474671290000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.576175590000000, 0.704222920000000, 0.525328710000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.923824410000000, 0.295777080000000, 0.025328710000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.423824410000000, 0.204222920000000, 0.974671290000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.698770710000000, 0.447967510000000, 0.536278670000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.198770710000000, 0.052032490000000, 0.463721330000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.301229290000000, 0.947967510000000, 0.963721330000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.801229290000000, 0.552032490000000, 0.036278670000000 ] mass: 35.453000 reduced_to: 20 - symbol: Cl # 21 coordinates: [ 0.301229290000000, 0.552032490000000, 0.463721330000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.801229290000000, 0.947967510000000, 0.536278670000000 ] mass: 35.453000 reduced_to: 22 - symbol: Cl # 23 coordinates: [ 0.698770710000000, 0.052032490000000, 0.036278670000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.198770710000000, 0.447967510000000, 0.963721330000000 ] mass: 35.453000 reduced_to: 24 - symbol: Cl # 25 coordinates: [ 0.188326960000000, 0.230706550000000, 0.683488230000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.688326960000000, 0.269293450000000, 0.316511770000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.811673040000000, 0.730706550000000, 0.816511770000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.311673040000000, 0.769293450000000, 0.183488230000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.811673040000000, 0.769293450000000, 0.316511770000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.311673040000000, 0.730706550000000, 0.683488230000000 ] mass: 35.453000 reduced_to: 30 - symbol: Cl # 31 coordinates: [ 0.188326960000000, 0.269293450000000, 0.183488230000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.688326960000000, 0.230706550000000, 0.816511770000000 ] mass: 35.453000 reduced_to: 32 - symbol: Cl # 33 coordinates: [ 0.466090310000000, 0.092725250000000, 0.617739980000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.966090310000000, 0.407274750000000, 0.382260020000000 ] mass: 35.453000 reduced_to: 34 - symbol: Cl # 35 coordinates: [ 0.533909690000000, 0.592725250000000, 0.882260020000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.033909690000000, 0.907274750000000, 0.117739980000000 ] mass: 35.453000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.533909690000000, 0.907274750000000, 0.382260020000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.033909690000000, 0.592725250000000, 0.617739980000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.466090310000000, 0.407274750000000, 0.117739980000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.966090310000000, 0.092725250000000, 0.882260020000000 ] mass: 35.453000 reduced_to: 40 - symbol: Pd # 41 coordinates: [ 0.189984250000000, 0.143644260000000, 0.572546320000000 ] mass: 106.420000 reduced_to: 41 - symbol: Pd # 42 coordinates: [ 0.689984250000000, 0.356355740000000, 0.427453680000000 ] mass: 106.420000 reduced_to: 42 - symbol: Pd # 43 coordinates: [ 0.810015750000000, 0.643644260000000, 0.927453680000000 ] mass: 106.420000 reduced_to: 43 - symbol: Pd # 44 coordinates: [ 0.310015750000000, 0.856355740000000, 0.072546320000000 ] mass: 106.420000 reduced_to: 44 - symbol: Pd # 45 coordinates: [ 0.810015750000000, 0.856355740000000, 0.427453680000000 ] mass: 106.420000 reduced_to: 45 - symbol: Pd # 46 coordinates: [ 0.310015750000000, 0.643644260000000, 0.572546320000000 ] mass: 106.420000 reduced_to: 46 - symbol: Pd # 47 coordinates: [ 0.189984250000000, 0.356355740000000, 0.072546320000000 ] mass: 106.420000 reduced_to: 47 - symbol: Pd # 48 coordinates: [ 0.689984250000000, 0.143644260000000, 0.927453680000000 ] mass: 106.420000 reduced_to: 48 - symbol: Tl # 49 coordinates: [ 0.880174850000000, 0.063877170000000, 0.692223720000000 ] mass: 204.383300 reduced_to: 49 - symbol: Tl # 50 coordinates: [ 0.380174850000000, 0.436122830000000, 0.307776280000000 ] mass: 204.383300 reduced_to: 50 - symbol: Tl # 51 coordinates: [ 0.119825150000000, 0.563877170000000, 0.807776280000000 ] mass: 204.383300 reduced_to: 51 - symbol: Tl # 52 coordinates: [ 0.619825150000000, 0.936122830000000, 0.192223720000000 ] mass: 204.383300 reduced_to: 52 - symbol: Tl # 53 coordinates: [ 0.119825150000000, 0.936122830000000, 0.307776280000000 ] mass: 204.383300 reduced_to: 53 - symbol: Tl # 54 coordinates: [ 0.619825150000000, 0.563877170000000, 0.692223720000000 ] mass: 204.383300 reduced_to: 54 - symbol: Tl # 55 coordinates: [ 0.880174850000000, 0.436122830000000, 0.192223720000000 ] mass: 204.383300 reduced_to: 55 - symbol: Tl # 56 coordinates: [ 0.380174850000000, 0.063877170000000, 0.807776280000000 ] mass: 204.383300 reduced_to: 56 - symbol: Tl # 57 coordinates: [ 0.111369110000000, 0.402860490000000, 0.584554520000000 ] mass: 204.383300 reduced_to: 57 - symbol: Tl # 58 coordinates: [ 0.611369110000000, 0.097139510000000, 0.415445480000000 ] mass: 204.383300 reduced_to: 58 - symbol: Tl # 59 coordinates: [ 0.888630890000000, 0.902860490000000, 0.915445480000000 ] mass: 204.383300 reduced_to: 59 - symbol: Tl # 60 coordinates: [ 0.388630890000000, 0.597139510000000, 0.084554520000000 ] mass: 204.383300 reduced_to: 60 - symbol: Tl # 61 coordinates: [ 0.888630890000000, 0.597139510000000, 0.415445480000000 ] mass: 204.383300 reduced_to: 61 - symbol: Tl # 62 coordinates: [ 0.388630890000000, 0.902860490000000, 0.584554520000000 ] mass: 204.383300 reduced_to: 62 - symbol: Tl # 63 coordinates: [ 0.111369110000000, 0.097139510000000, 0.084554520000000 ] mass: 204.383300 reduced_to: 63 - symbol: Tl # 64 coordinates: [ 0.611369110000000, 0.402860490000000, 0.915445480000000 ] mass: 204.383300 reduced_to: 64 - symbol: Tl # 65 coordinates: [ 0.603186190000000, 0.297189910000000, 0.648739980000000 ] mass: 204.383300 reduced_to: 65 - symbol: Tl # 66 coordinates: [ 0.103186190000000, 0.202810090000000, 0.351260020000000 ] mass: 204.383300 reduced_to: 66 - symbol: Tl # 67 coordinates: [ 0.396813810000000, 0.797189910000000, 0.851260020000000 ] mass: 204.383300 reduced_to: 67 - symbol: Tl # 68 coordinates: [ 0.896813810000000, 0.702810090000000, 0.148739980000000 ] mass: 204.383300 reduced_to: 68 - symbol: Tl # 69 coordinates: [ 0.396813810000000, 0.702810090000000, 0.351260020000000 ] mass: 204.383300 reduced_to: 69 - symbol: Tl # 70 coordinates: [ 0.896813810000000, 0.797189910000000, 0.648739980000000 ] mass: 204.383300 reduced_to: 70 - symbol: Tl # 71 coordinates: [ 0.603186190000000, 0.202810090000000, 0.148739980000000 ] mass: 204.383300 reduced_to: 71 - symbol: Tl # 72 coordinates: [ 0.103186190000000, 0.297189910000000, 0.851260020000000 ] mass: 204.383300 reduced_to: 72supercell: lattice: - [ 14.598992040000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.019373200000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.207347609999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.185194410000000, 0.427319240000000, 0.741401710000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.685194410000000, 0.427319240000000, 0.741401710000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.435194410000000, 0.072680760000000, 0.258598290000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.935194410000000, 0.072680760000000, 0.258598290000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 5 coordinates: [ 0.314805590000000, 0.927319240000000, 0.758598290000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.814805590000000, 0.927319240000000, 0.758598290000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.064805590000000, 0.572680760000000, 0.241401710000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.564805590000000, 0.572680760000000, 0.241401710000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 9 coordinates: [ 0.314805590000000, 0.572680760000000, 0.258598290000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.814805590000000, 0.572680760000000, 0.258598290000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.064805590000000, 0.927319240000000, 0.741401710000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.564805590000000, 0.927319240000000, 0.741401710000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 13 coordinates: [ 0.185194410000000, 0.072680760000000, 0.241401710000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.685194410000000, 0.072680760000000, 0.241401710000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.435194410000000, 0.427319240000000, 0.758598290000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.935194410000000, 0.427319240000000, 0.758598290000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 17 coordinates: [ 0.461912205000000, 0.204222920000000, 0.525328710000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.961912205000000, 0.204222920000000, 0.525328710000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.211912205000000, 0.295777080000000, 0.474671290000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.711912205000000, 0.295777080000000, 0.474671290000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 21 coordinates: [ 0.038087795000000, 0.704222920000000, 0.974671290000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.538087795000000, 0.704222920000000, 0.974671290000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.288087795000000, 0.795777080000000, 0.025328710000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 24 coordinates: [ 0.788087795000000, 0.795777080000000, 0.025328710000000 ] mass: 35.453000 reduced_to: 23 - symbol: Cl # 25 coordinates: [ 0.038087795000000, 0.795777080000000, 0.474671290000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.538087795000000, 0.795777080000000, 0.474671290000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.288087795000000, 0.704222920000000, 0.525328710000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.788087795000000, 0.704222920000000, 0.525328710000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 29 coordinates: [ 0.461912205000000, 0.295777080000000, 0.025328710000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 30 coordinates: [ 0.961912205000000, 0.295777080000000, 0.025328710000000 ] mass: 35.453000 reduced_to: 29 - symbol: Cl # 31 coordinates: [ 0.211912205000000, 0.204222920000000, 0.974671290000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.711912205000000, 0.204222920000000, 0.974671290000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.349385355000000, 0.447967510000000, 0.536278670000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.849385355000000, 0.447967510000000, 0.536278670000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.099385355000000, 0.052032490000000, 0.463721330000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 36 coordinates: [ 0.599385355000000, 0.052032490000000, 0.463721330000000 ] mass: 35.453000 reduced_to: 35 - symbol: Cl # 37 coordinates: [ 0.150614645000000, 0.947967510000000, 0.963721330000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.650614645000000, 0.947967510000000, 0.963721330000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.400614645000000, 0.552032490000000, 0.036278670000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.900614645000000, 0.552032490000000, 0.036278670000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 41 coordinates: [ 0.150614645000000, 0.552032490000000, 0.463721330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.650614645000000, 0.552032490000000, 0.463721330000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.400614645000000, 0.947967510000000, 0.536278670000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.900614645000000, 0.947967510000000, 0.536278670000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.349385355000000, 0.052032490000000, 0.036278670000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.849385355000000, 0.052032490000000, 0.036278670000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.099385355000000, 0.447967510000000, 0.963721330000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.599385355000000, 0.447967510000000, 0.963721330000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 49 coordinates: [ 0.094163480000000, 0.230706550000000, 0.683488230000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.594163480000000, 0.230706550000000, 0.683488230000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.344163480000000, 0.269293450000000, 0.316511770000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.844163480000000, 0.269293450000000, 0.316511770000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 53 coordinates: [ 0.405836520000000, 0.730706550000000, 0.816511770000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.905836520000000, 0.730706550000000, 0.816511770000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.155836520000000, 0.769293450000000, 0.183488230000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.655836520000000, 0.769293450000000, 0.183488230000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.405836520000000, 0.769293450000000, 0.316511770000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.905836520000000, 0.769293450000000, 0.316511770000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.155836520000000, 0.730706550000000, 0.683488230000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 60 coordinates: [ 0.655836520000000, 0.730706550000000, 0.683488230000000 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 61 coordinates: [ 0.094163480000000, 0.269293450000000, 0.183488230000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.594163480000000, 0.269293450000000, 0.183488230000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.344163480000000, 0.230706550000000, 0.816511770000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 64 coordinates: [ 0.844163480000000, 0.230706550000000, 0.816511770000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 65 coordinates: [ 0.233045155000000, 0.092725250000000, 0.617739980000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.733045155000000, 0.092725250000000, 0.617739980000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.483045155000000, 0.407274750000000, 0.382260020000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.983045155000000, 0.407274750000000, 0.382260020000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 69 coordinates: [ 0.266954845000000, 0.592725250000000, 0.882260020000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.766954845000000, 0.592725250000000, 0.882260020000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.016954845000000, 0.907274750000000, 0.117739980000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 72 coordinates: [ 0.516954845000000, 0.907274750000000, 0.117739980000000 ] mass: 35.453000 reduced_to: 71 - symbol: Cl # 73 coordinates: [ 0.266954845000000, 0.907274750000000, 0.382260020000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.766954845000000, 0.907274750000000, 0.382260020000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.016954845000000, 0.592725250000000, 0.617739980000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 76 coordinates: [ 0.516954845000000, 0.592725250000000, 0.617739980000000 ] mass: 35.453000 reduced_to: 75 - symbol: Cl # 77 coordinates: [ 0.233045155000000, 0.407274750000000, 0.117739980000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.733045155000000, 0.407274750000000, 0.117739980000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.483045155000000, 0.092725250000000, 0.882260020000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.983045155000000, 0.092725250000000, 0.882260020000000 ] mass: 35.453000 reduced_to: 79 - symbol: Pd # 81 coordinates: [ 0.094992125000000, 0.143644260000000, 0.572546320000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 82 coordinates: [ 0.594992125000000, 0.143644260000000, 0.572546320000000 ] mass: 106.420000 reduced_to: 81 - symbol: Pd # 83 coordinates: [ 0.344992125000000, 0.356355740000000, 0.427453680000000 ] mass: 106.420000 reduced_to: 83 - symbol: Pd # 84 coordinates: [ 0.844992125000000, 0.356355740000000, 0.427453680000000 ] mass: 106.420000 reduced_to: 83 - symbol: Pd # 85 coordinates: [ 0.405007875000000, 0.643644260000000, 0.927453680000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 86 coordinates: [ 0.905007875000000, 0.643644260000000, 0.927453680000000 ] mass: 106.420000 reduced_to: 85 - symbol: Pd # 87 coordinates: [ 0.155007875000000, 0.856355740000000, 0.072546320000000 ] mass: 106.420000 reduced_to: 87 - symbol: Pd # 88 coordinates: [ 0.655007875000000, 0.856355740000000, 0.072546320000000 ] mass: 106.420000 reduced_to: 87 - symbol: Pd # 89 coordinates: [ 0.405007875000000, 0.856355740000000, 0.427453680000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 90 coordinates: [ 0.905007875000000, 0.856355740000000, 0.427453680000000 ] mass: 106.420000 reduced_to: 89 - symbol: Pd # 91 coordinates: [ 0.155007875000000, 0.643644260000000, 0.572546320000000 ] mass: 106.420000 reduced_to: 91 - symbol: Pd # 92 coordinates: [ 0.655007875000000, 0.643644260000000, 0.572546320000000 ] mass: 106.420000 reduced_to: 91 - symbol: Pd # 93 coordinates: [ 0.094992125000000, 0.356355740000000, 0.072546320000000 ] mass: 106.420000 reduced_to: 93 - symbol: Pd # 94 coordinates: [ 0.594992125000000, 0.356355740000000, 0.072546320000000 ] mass: 106.420000 reduced_to: 93 - symbol: Pd # 95 coordinates: [ 0.344992125000000, 0.143644260000000, 0.927453680000000 ] mass: 106.420000 reduced_to: 95 - symbol: Pd # 96 coordinates: [ 0.844992125000000, 0.143644260000000, 0.927453680000000 ] mass: 106.420000 reduced_to: 95 - symbol: Tl # 97 coordinates: [ 0.440087425000000, 0.063877170000000, 0.692223720000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 98 coordinates: [ 0.940087425000000, 0.063877170000000, 0.692223720000000 ] mass: 204.383300 reduced_to: 97 - symbol: Tl # 99 coordinates: [ 0.190087425000000, 0.436122830000000, 0.307776280000000 ] mass: 204.383300 reduced_to: 99 - symbol: Tl # 100 coordinates: [ 0.690087425000000, 0.436122830000000, 0.307776280000000 ] mass: 204.383300 reduced_to: 99 - symbol: Tl # 101 coordinates: [ 0.059912575000000, 0.563877170000000, 0.807776280000000 ] mass: 204.383300 reduced_to: 101 - symbol: Tl # 102 coordinates: [ 0.559912575000000, 0.563877170000000, 0.807776280000000 ] mass: 204.383300 reduced_to: 101 - symbol: Tl # 103 coordinates: [ 0.309912575000000, 0.936122830000000, 0.192223720000000 ] mass: 204.383300 reduced_to: 103 - symbol: Tl # 104 coordinates: [ 0.809912575000000, 0.936122830000000, 0.192223720000000 ] mass: 204.383300 reduced_to: 103 - symbol: Tl # 105 coordinates: [ 0.059912575000000, 0.936122830000000, 0.307776280000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 106 coordinates: [ 0.559912575000000, 0.936122830000000, 0.307776280000000 ] mass: 204.383300 reduced_to: 105 - symbol: Tl # 107 coordinates: [ 0.309912575000000, 0.563877170000000, 0.692223720000000 ] mass: 204.383300 reduced_to: 107 - symbol: Tl # 108 coordinates: [ 0.809912575000000, 0.563877170000000, 0.692223720000000 ] mass: 204.383300 reduced_to: 107 - symbol: Tl # 109 coordinates: [ 0.440087425000000, 0.436122830000000, 0.192223720000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 110 coordinates: [ 0.940087425000000, 0.436122830000000, 0.192223720000000 ] mass: 204.383300 reduced_to: 109 - symbol: Tl # 111 coordinates: [ 0.190087425000000, 0.063877170000000, 0.807776280000000 ] mass: 204.383300 reduced_to: 111 - symbol: Tl # 112 coordinates: [ 0.690087425000000, 0.063877170000000, 0.807776280000000 ] mass: 204.383300 reduced_to: 111 - symbol: Tl # 113 coordinates: [ 0.055684555000000, 0.402860490000000, 0.584554520000000 ] mass: 204.383300 reduced_to: 113 - symbol: Tl # 114 coordinates: [ 0.555684555000000, 0.402860490000000, 0.584554520000000 ] mass: 204.383300 reduced_to: 113 - symbol: Tl # 115 coordinates: [ 0.305684555000000, 0.097139510000000, 0.415445480000000 ] mass: 204.383300 reduced_to: 115 - symbol: Tl # 116 coordinates: [ 0.805684555000000, 0.097139510000000, 0.415445480000000 ] mass: 204.383300 reduced_to: 115 - symbol: Tl # 117 coordinates: [ 0.444315445000000, 0.902860490000000, 0.915445480000000 ] mass: 204.383300 reduced_to: 117 - symbol: Tl # 118 coordinates: [ 0.944315445000000, 0.902860490000000, 0.915445480000000 ] mass: 204.383300 reduced_to: 117 - symbol: Tl # 119 coordinates: [ 0.194315445000000, 0.597139510000000, 0.084554520000000 ] mass: 204.383300 reduced_to: 119 - symbol: Tl # 120 coordinates: [ 0.694315445000000, 0.597139510000000, 0.084554520000000 ] mass: 204.383300 reduced_to: 119 - symbol: Tl # 121 coordinates: [ 0.444315445000000, 0.597139510000000, 0.415445480000000 ] mass: 204.383300 reduced_to: 121 - symbol: Tl # 122 coordinates: [ 0.944315445000000, 0.597139510000000, 0.415445480000000 ] mass: 204.383300 reduced_to: 121 - symbol: Tl # 123 coordinates: [ 0.194315445000000, 0.902860490000000, 0.584554520000000 ] mass: 204.383300 reduced_to: 123 - symbol: Tl # 124 coordinates: [ 0.694315445000000, 0.902860490000000, 0.584554520000000 ] mass: 204.383300 reduced_to: 123 - symbol: Tl # 125 coordinates: [ 0.055684555000000, 0.097139510000000, 0.084554520000000 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 126 coordinates: [ 0.555684555000000, 0.097139510000000, 0.084554520000000 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 127 coordinates: [ 0.305684555000000, 0.402860490000000, 0.915445480000000 ] mass: 204.383300 reduced_to: 127 - symbol: Tl # 128 coordinates: [ 0.805684555000000, 0.402860490000000, 0.915445480000000 ] mass: 204.383300 reduced_to: 127 - symbol: Tl # 129 coordinates: [ 0.301593095000000, 0.297189910000000, 0.648739980000000 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 130 coordinates: [ 0.801593095000000, 0.297189910000000, 0.648739980000000 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 131 coordinates: [ 0.051593095000000, 0.202810090000000, 0.351260020000000 ] mass: 204.383300 reduced_to: 131 - symbol: Tl # 132 coordinates: [ 0.551593095000000, 0.202810090000000, 0.351260020000000 ] mass: 204.383300 reduced_to: 131 - symbol: Tl # 133 coordinates: [ 0.198406905000000, 0.797189910000000, 0.851260020000000 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 134 coordinates: [ 0.698406905000000, 0.797189910000000, 0.851260020000000 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 135 coordinates: [ 0.448406905000000, 0.702810090000000, 0.148739980000000 ] mass: 204.383300 reduced_to: 135 - symbol: Tl # 136 coordinates: [ 0.948406905000000, 0.702810090000000, 0.148739980000000 ] mass: 204.383300 reduced_to: 135 - symbol: Tl # 137 coordinates: [ 0.198406905000000, 0.702810090000000, 0.351260020000000 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 138 coordinates: [ 0.698406905000000, 0.702810090000000, 0.351260020000000 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 139 coordinates: [ 0.448406905000000, 0.797189910000000, 0.648739980000000 ] mass: 204.383300 reduced_to: 139 - symbol: Tl # 140 coordinates: [ 0.948406905000000, 0.797189910000000, 0.648739980000000 ] mass: 204.383300 reduced_to: 139 - symbol: Tl # 141 coordinates: [ 0.301593095000000, 0.202810090000000, 0.148739980000000 ] mass: 204.383300 reduced_to: 141 - symbol: Tl # 142 coordinates: [ 0.801593095000000, 0.202810090000000, 0.148739980000000 ] mass: 204.383300 reduced_to: 141 - symbol: Tl # 143 coordinates: [ 0.051593095000000, 0.297189910000000, 0.851260020000000 ] mass: 204.383300 reduced_to: 143 - symbol: Tl # 144 coordinates: [ 0.551593095000000, 0.297189910000000, 0.851260020000000 ] mass: 204.383300 reduced_to: 143displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0221657500000000, -0.0028765400000000, -0.0013143100000000 ] - [ 0.0015477800000000, -0.0012075500000000, -0.0041121700000000 ] - [ 0.0006333900000000, 0.0011447100000000, 0.0040662000000000 ] - [ 0.0006335300000000, 0.0012363200000000, 0.0040708800000000 ] - [ -0.0008147900000000, -0.0011821100000000, 0.0041853100000000 ] - [ -0.0004303200000000, -0.0012549900000000, 0.0040930600000000 ] - [ -0.0008146700000000, 0.0011937200000000, -0.0040954900000000 ] - [ -0.0004997800000000, 0.0011737800000000, -0.0041372000000000 ] - [ -0.0007556300000000, 0.0011883300000000, 0.0040566500000000 ] - [ -0.0004677600000000, 0.0011833400000000, 0.0040463100000000 ] - [ -0.0008038100000000, -0.0012416500000000, -0.0040812600000000 ] - [ -0.0004096000000000, -0.0011535100000000, -0.0039601600000000 ] - [ 0.0004939900000000, 0.0011988200000000, -0.0040894000000000 ] - [ 0.0007862200000000, 0.0012134100000000, -0.0041217100000000 ] - [ 0.0048758400000000, -0.0010478300000000, 0.0047664300000000 ] - [ 0.0047812300000000, -0.0012947500000000, 0.0036829300000000 ] - [ 0.0082626000000000, -0.0100542400000000, -0.0008771600000000 ] - [ 0.0075519800000000, -0.0092198700000000, -0.0003824800000000 ] - [ 0.0067581100000000, 0.0098503300000000, 0.0000259300000000 ] - [ 0.0077762400000000, 0.0096536600000000, 0.0004445200000000 ] - [ -0.0075443600000000, -0.0100751800000000, -0.0002500000000000 ] - [ -0.0074233300000000, -0.0096723900000000, 0.0004607100000000 ] - [ -0.0076322000000000, 0.0096670600000000, -0.0004088500000000 ] - [ -0.0073363100000000, 0.0096429800000000, -0.0004010100000000 ] - [ -0.0075983300000000, 0.0096276200000000, 0.0004671100000000 ] - [ -0.0074645800000000, 0.0096939600000000, 0.0003332700000000 ] - [ -0.0080117800000000, -0.0093338100000000, -0.0009733200000000 ] - [ -0.0070692200000000, -0.0095191800000000, -0.0005248000000000 ] - [ 0.0079228700000000, 0.0094779900000000, -0.0001484300000000 ] - [ 0.0076865600000000, 0.0095348100000000, -0.0011518000000000 ] - [ 0.0071284300000000, -0.0096551300000000, 0.0003279200000000 ] - [ 0.0077283300000000, -0.0096480500000000, 0.0004527500000000 ] - [ 0.0003200600000000, 0.0064586300000000, 0.0001961300000000 ] - [ 0.0009286400000000, 0.0064019500000000, 0.0012742300000000 ] - [ -0.0000454500000000, -0.0064200400000000, -0.0007716800000000 ] - [ 0.0001241800000000, -0.0065956800000000, -0.0010421500000000 ] - [ -0.0001181400000000, 0.0065726700000000, -0.0009884200000000 ] - [ -0.0000017100000000, 0.0065339800000000, -0.0009789900000000 ] - [ -0.0000200500000000, -0.0062500400000000, 0.0013103800000000 ] - [ 0.0000237500000000, -0.0066085800000000, 0.0007864200000000 ] - [ -0.0002357500000000, -0.0068217100000000, -0.0008870000000000 ] - [ 0.0000260100000000, -0.0065629100000000, -0.0010449900000000 ] - [ -0.0001055300000000, 0.0066014500000000, 0.0009171900000000 ] - [ -0.0000042400000000, 0.0065133000000000, 0.0010188300000000 ] - [ 0.0000754600000000, -0.0067597500000000, 0.0012407900000000 ] - [ 0.0000496800000000, -0.0065156200000000, 0.0008852600000000 ] - [ -0.0001676000000000, 0.0068166600000000, -0.0018319400000000 ] - [ 0.0002844400000000, 0.0065517600000000, -0.0009451600000000 ] - [ -0.0031640700000000, 0.0020446600000000, 0.0028821300000000 ] - [ -0.0028518800000000, 0.0007837200000000, 0.0019401500000000 ] - [ -0.0030880900000000, -0.0009543600000000, -0.0021393600000000 ] - [ -0.0030404000000000, -0.0007166000000000, -0.0019041800000000 ] - [ 0.0031623800000000, 0.0013108500000000, -0.0014413700000000 ] - [ 0.0036682000000000, 0.0000685300000000, -0.0020258800000000 ] - [ 0.0030090800000000, -0.0008159300000000, 0.0019379000000000 ] - [ 0.0030978600000000, -0.0007801000000000, 0.0019391200000000 ] - [ 0.0030385500000000, -0.0007622100000000, -0.0020069100000000 ] - [ 0.0030799500000000, -0.0008725700000000, -0.0019800400000000 ] - [ 0.0025741800000000, 0.0008794800000000, 0.0020768200000000 ] - [ 0.0031611500000000, 0.0008023100000000, 0.0020099400000000 ] - [ -0.0031356100000000, -0.0006495700000000, 0.0018731700000000 ] - [ -0.0030036600000000, -0.0008065100000000, 0.0019593800000000 ] - [ -0.0029790900000000, 0.0002033800000000, -0.0016429500000000 ] - [ -0.0026106300000000, 0.0010778400000000, -0.0019323100000000 ] - [ -0.0066610100000000, 0.0013409600000000, -0.0065744500000000 ] - [ -0.0059473100000000, 0.0018650200000000, -0.0063519400000000 ] - [ -0.0061590300000000, -0.0018683100000000, 0.0064131100000000 ] - [ -0.0058642600000000, -0.0019528200000000, 0.0071171100000000 ] - [ 0.0062373800000000, 0.0025055500000000, 0.0071466200000000 ] - [ 0.0064774600000000, 0.0018561100000000, 0.0064738600000000 ] - [ 0.0061074500000000, -0.0018768700000000, -0.0064726200000000 ] - [ 0.0062827700000000, -0.0019000300000000, -0.0064799000000000 ] - [ 0.0061030100000000, -0.0018694200000000, 0.0064351300000000 ] - [ 0.0062138500000000, -0.0018415400000000, 0.0064421900000000 ] - [ 0.0061976100000000, 0.0012401300000000, -0.0058961400000000 ] - [ 0.0070934500000000, 0.0022836600000000, -0.0067272200000000 ] - [ -0.0065444900000000, -0.0018872200000000, -0.0061538200000000 ] - [ -0.0059452600000000, -0.0018051800000000, -0.0065012800000000 ] - [ -0.0061334000000000, 0.0018342900000000, 0.0064751100000000 ] - [ -0.0059971300000000, 0.0022064500000000, 0.0064420200000000 ] - [ 0.0019805900000000, 0.0047730200000000, -0.0001973900000000 ] - [ 0.0013441300000000, 0.0050395300000000, -0.0000848400000000 ] - [ 0.0016907500000000, -0.0045258100000000, 0.0000862800000000 ] - [ 0.0013519100000000, -0.0051973600000000, -0.0002569400000000 ] - [ -0.0017033100000000, 0.0051492000000000, -0.0001860400000000 ] - [ -0.0013305400000000, 0.0047855000000000, -0.0003344000000000 ] - [ -0.0014921600000000, -0.0049490400000000, 0.0001163100000000 ] - [ -0.0017257600000000, -0.0049100600000000, 0.0001826800000000 ] - [ -0.0015595400000000, -0.0049600400000000, -0.0000812700000000 ] - [ -0.0015620000000000, -0.0048870400000000, -0.0001518600000000 ] - [ -0.0010623600000000, 0.0051633500000000, 0.0000991800000000 ] - [ -0.0020077800000000, 0.0044012200000000, 0.0003099600000000 ] - [ 0.0018518500000000, -0.0050824800000000, 0.0003005400000000 ] - [ 0.0014042300000000, -0.0050759100000000, 0.0000907200000000 ] - [ 0.0016582100000000, 0.0052016300000000, -0.0004575900000000 ] - [ 0.0014499600000000, 0.0048484600000000, 0.0000964400000000 ] - [ -0.0001352600000000, -0.0029765100000000, 0.0024935600000000 ] - [ -0.0000723400000000, -0.0034596600000000, 0.0025145700000000 ] - [ 0.0002548600000000, 0.0031982400000000, -0.0025429700000000 ] - [ -0.0002144100000000, 0.0033116700000000, -0.0025739800000000 ] - [ 0.0022350000000000, -0.0048806300000000, -0.0032082100000000 ] - [ -0.0008809100000000, -0.0037435800000000, -0.0029757900000000 ] - [ 0.0000910900000000, 0.0033160200000000, 0.0025574400000000 ] - [ -0.0000547100000000, 0.0032844400000000, 0.0026049900000000 ] - [ 0.0000568300000000, 0.0032771800000000, -0.0025533200000000 ] - [ -0.0000483300000000, 0.0032765400000000, -0.0025078700000000 ] - [ 0.0051613200000000, 0.0009748800000000, 0.0010600100000000 ] - [ -0.0008685300000000, -0.0027661000000000, 0.0021886200000000 ] - [ -0.0000473300000000, 0.0032414700000000, 0.0025019800000000 ] - [ -0.0000062900000000, 0.0033694200000000, 0.0025816900000000 ] - [ 0.0003125200000000, -0.0032871000000000, -0.0025891300000000 ] - [ -0.0002458000000000, -0.0033241400000000, -0.0026271300000000 ] - [ 0.0012350200000000, 0.0003027700000000, 0.0016464700000000 ] - [ -0.0007310300000000, -0.0000475300000000, 0.0013642300000000 ] - [ 0.0000882600000000, 0.0003021800000000, -0.0009561200000000 ] - [ -0.0002394300000000, 0.0000729400000000, -0.0010623300000000 ] - [ 0.0000269600000000, -0.0002525000000000, -0.0011387600000000 ] - [ 0.0001153900000000, -0.0000318000000000, -0.0010146900000000 ] - [ 0.0004646100000000, 0.0001228400000000, 0.0010496200000000 ] - [ -0.0001891600000000, 0.0001825200000000, 0.0011392600000000 ] - [ 0.0000146100000000, 0.0000565900000000, -0.0007571300000000 ] - [ 0.0000114400000000, 0.0004541600000000, -0.0012525500000000 ] - [ 0.0002415400000000, -0.0001386500000000, 0.0010333200000000 ] - [ -0.0000507800000000, -0.0002183200000000, 0.0010569200000000 ] - [ 0.0000464200000000, 0.0001088600000000, 0.0011235100000000 ] - [ -0.0002224700000000, 0.0002215400000000, 0.0010042400000000 ] - [ 0.0010642700000000, -0.0002121100000000, -0.0015559400000000 ] - [ -0.0007468600000000, -0.0002053000000000, -0.0005810400000000 ] - [ 0.0040518900000000, 0.0023100700000000, 0.0025826000000000 ] - [ 0.0002879800000000, 0.0038194400000000, 0.0032433700000000 ] - [ 0.0010757000000000, -0.0042539100000000, -0.0034831800000000 ] - [ 0.0007618800000000, -0.0041325200000000, -0.0032332000000000 ] - [ -0.0004838900000000, 0.0041909900000000, -0.0035103700000000 ] - [ -0.0013009700000000, 0.0042516000000000, -0.0034255400000000 ] - [ -0.0009690500000000, -0.0042563200000000, 0.0032979800000000 ] - [ -0.0009303500000000, -0.0040962200000000, 0.0036998300000000 ] - [ -0.0007637600000000, -0.0040878600000000, -0.0033047300000000 ] - [ -0.0010286900000000, -0.0041765600000000, -0.0032963900000000 ] - [ -0.0011288600000000, 0.0036802600000000, 0.0035367300000000 ] - [ -0.0008847600000000, 0.0044237600000000, 0.0031750700000000 ] - [ 0.0010942700000000, -0.0041501300000000, 0.0033327900000000 ] - [ 0.0007560200000000, -0.0042245900000000, 0.0034669900000000 ] - [ 0.0013226700000000, 0.0037451300000000, -0.0028227700000000 ] - [ 0.0003476200000000, 0.0045485100000000, -0.0037371900000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0234342800000000, 0.0003293200000000, -0.0067896800000000 ] - [ -0.0002775100000000, -0.0011885300000000, -0.0040600900000000 ] - [ 0.0006374300000000, 0.0012522600000000, 0.0041047300000000 ] - [ 0.0006375200000000, 0.0011604500000000, 0.0041000600000000 ] - [ -0.0004569800000000, -0.0012145000000000, 0.0039862200000000 ] - [ -0.0008410600000000, -0.0011417300000000, 0.0040779800000000 ] - [ -0.0004565300000000, 0.0012027300000000, -0.0040757300000000 ] - [ -0.0007723600000000, 0.0012227500000000, -0.0040341200000000 ] - [ -0.0005158300000000, 0.0012084900000000, 0.0041141500000000 ] - [ -0.0008035400000000, 0.0012134500000000, 0.0041247900000000 ] - [ -0.0004677200000000, -0.0011544800000000, -0.0040895700000000 ] - [ -0.0008621500000000, -0.0012426800000000, -0.0042106300000000 ] - [ 0.0007771600000000, 0.0011977500000000, -0.0040816200000000 ] - [ 0.0004849800000000, 0.0011832100000000, -0.0040493000000000 ] - [ -0.0035119100000000, -0.0013452300000000, 0.0034154800000000 ] - [ -0.0036065100000000, -0.0010983600000000, 0.0045006200000000 ] - [ 0.0067728400000000, -0.0092579000000000, 0.0000533800000000 ] - [ 0.0074836300000000, -0.0100932900000000, -0.0004414900000000 ] - [ 0.0082766800000000, 0.0094618200000000, 0.0007977000000000 ] - [ 0.0072559200000000, 0.0096577600000000, 0.0003807200000000 ] - [ -0.0074872900000000, -0.0092326700000000, 0.0010792600000000 ] - [ -0.0076108100000000, -0.0096382600000000, 0.0003651600000000 ] - [ -0.0074036200000000, 0.0096453500000000, -0.0004152000000000 ] - [ -0.0076979800000000, 0.0096685400000000, -0.0004237000000000 ] - [ -0.0074343900000000, 0.0096834900000000, 0.0003582000000000 ] - [ -0.0075690500000000, 0.0096172900000000, 0.0004918200000000 ] - [ -0.0070238900000000, -0.0099765500000000, 0.0001456300000000 ] - [ -0.0079638300000000, -0.0097918500000000, -0.0003007500000000 ] - [ 0.0071114000000000, 0.0098348000000000, -0.0006761000000000 ] - [ 0.0073482100000000, 0.0097778800000000, 0.0003287200000000 ] - [ 0.0079071200000000, -0.0096569900000000, 0.0004966200000000 ] - [ 0.0073036800000000, -0.0096630100000000, 0.0003730600000000 ] - [ -0.0002086000000000, 0.0066633600000000, 0.0017833000000000 ] - [ -0.0008150100000000, 0.0067203400000000, 0.0007084000000000 ] - [ 0.0001569700000000, -0.0067003100000000, -0.0012074600000000 ] - [ -0.0000122500000000, -0.0065253600000000, -0.0009381700000000 ] - [ 0.0000056300000000, 0.0065485500000000, -0.0009922300000000 ] - [ -0.0001112800000000, 0.0065886200000000, -0.0010030900000000 ] - [ -0.0000931300000000, -0.0068741600000000, 0.0006727500000000 ] - [ -0.0001362100000000, -0.0065157600000000, 0.0011986400000000 ] - [ 0.0001239800000000, -0.0063003700000000, -0.0010943600000000 ] - [ -0.0001388600000000, -0.0065602400000000, -0.0009378700000000 ] - [ -0.0000072600000000, 0.0065214700000000, 0.0010650400000000 ] - [ -0.0001082000000000, 0.0066096600000000, 0.0009639100000000 ] - [ 0.0000367200000000, -0.0063612500000000, 0.0007396200000000 ] - [ 0.0000628300000000, -0.0066074000000000, 0.0010982700000000 ] - [ 0.0002810000000000, 0.0063075200000000, -0.0001515800000000 ] - [ -0.0001730500000000, 0.0065684400000000, -0.0010338200000000 ] - [ -0.0029504100000000, -0.0004385000000000, 0.0010561600000000 ] - [ -0.0032667100000000, 0.0008219000000000, 0.0019986000000000 ] - [ -0.0030303100000000, -0.0006512200000000, -0.0018003600000000 ] - [ -0.0030779000000000, -0.0008905100000000, -0.0020370600000000 ] - [ 0.0029558500000000, 0.0002983400000000, -0.0024991000000000 ] - [ 0.0024476100000000, 0.0015435800000000, -0.0019173100000000 ] - [ 0.0031091100000000, -0.0007895500000000, 0.0020014300000000 ] - [ 0.0030199900000000, -0.0008266600000000, 0.0020020800000000 ] - [ 0.0030789500000000, -0.0008454400000000, -0.0019343600000000 ] - [ 0.0030379600000000, -0.0007351100000000, -0.0019610500000000 ] - [ 0.0035422400000000, 0.0007287200000000, 0.0018626300000000 ] - [ 0.0029565800000000, 0.0008058800000000, 0.0019319000000000 ] - [ -0.0029827700000000, -0.0009564200000000, 0.0020663700000000 ] - [ -0.0031149600000000, -0.0007991600000000, 0.0019793600000000 ] - [ -0.0031403600000000, 0.0014016800000000, -0.0022979500000000 ] - [ -0.0035077900000000, 0.0005289100000000, -0.0020096200000000 ] - [ -0.0056779900000000, 0.0023897800000000, -0.0063378900000000 ] - [ -0.0063904600000000, 0.0018672900000000, -0.0065605700000000 ] - [ -0.0061770300000000, -0.0018641200000000, 0.0064993700000000 ] - [ -0.0064721100000000, -0.0017788500000000, 0.0057920000000000 ] - [ 0.0060873400000000, 0.0012269300000000, 0.0057650400000000 ] - [ 0.0058553000000000, 0.0018760700000000, 0.0064379900000000 ] - [ 0.0062297100000000, -0.0018559900000000, -0.0064406700000000 ] - [ 0.0060520300000000, -0.0018325600000000, -0.0064324600000000 ] - [ 0.0062316000000000, -0.0018622900000000, 0.0064763300000000 ] - [ 0.0061210900000000, -0.0018901900000000, 0.0064694300000000 ] - [ 0.0061362200000000, 0.0024964600000000, -0.0070192000000000 ] - [ 0.0052370700000000, 0.0014483200000000, -0.0061841700000000 ] - [ -0.0057914700000000, -0.0018448500000000, -0.0067580000000000 ] - [ -0.0063936800000000, -0.0019279100000000, -0.0064111800000000 ] - [ -0.0062035800000000, 0.0018985100000000, 0.0064379900000000 ] - [ -0.0063377400000000, 0.0015243700000000, 0.0064701600000000 ] - [ 0.0011678500000000, 0.0050780000000000, 0.0004653000000000 ] - [ 0.0018014300000000, 0.0048138600000000, 0.0003538300000000 ] - [ 0.0014572100000000, -0.0053277200000000, -0.0003574600000000 ] - [ 0.0017972300000000, -0.0046547700000000, -0.0000125800000000 ] - [ -0.0014384800000000, 0.0047039800000000, -0.0000849100000000 ] - [ -0.0018131300000000, 0.0050670700000000, 0.0000616300000000 ] - [ -0.0016574700000000, -0.0049062100000000, 0.0001529600000000 ] - [ -0.0014237200000000, -0.0049453600000000, 0.0000866000000000 ] - [ -0.0015865600000000, -0.0048924900000000, -0.0001879400000000 ] - [ -0.0015844400000000, -0.0049661200000000, -0.0001178700000000 ] - [ -0.0020849300000000, 0.0046875000000000, 0.0001722700000000 ] - [ -0.0011408000000000, 0.0054515500000000, -0.0000415400000000 ] - [ 0.0012948300000000, -0.0047744200000000, -0.0000296200000000 ] - [ 0.0017420000000000, -0.0047777500000000, 0.0001776900000000 ] - [ 0.0014899600000000, 0.0046515500000000, 0.0001903500000000 ] - [ 0.0016992700000000, 0.0050062100000000, -0.0003665400000000 ] - [ 0.0001132500000000, -0.0035873600000000, 0.0026239600000000 ] - [ 0.0000494200000000, -0.0031051500000000, 0.0026037700000000 ] - [ -0.0002775600000000, 0.0033651800000000, -0.0025744600000000 ] - [ 0.0001927900000000, 0.0032519000000000, -0.0025434600000000 ] - [ -0.0022824000000000, -0.0015781600000000, -0.0018564900000000 ] - [ 0.0009031000000000, -0.0028246500000000, -0.0021436700000000 ] - [ -0.0000694700000000, 0.0032476200000000, 0.0025603200000000 ] - [ 0.0000763100000000, 0.0032795100000000, 0.0025127700000000 ] - [ -0.0000355100000000, 0.0032864600000000, -0.0025647600000000 ] - [ 0.0000701000000000, 0.0032872300000000, -0.0026099000000000 ] - [ -0.0050250600000000, -0.0073585500000000, 0.0039904900000000 ] - [ 0.0008914900000000, -0.0038017000000000, 0.0029322100000000 ] - [ 0.0000253000000000, 0.0033220200000000, 0.0026157700000000 ] - [ -0.0000167100000000, 0.0031944800000000, 0.0025367200000000 ] - [ -0.0003346300000000, -0.0032781300000000, -0.0025283600000000 ] - [ 0.0002238700000000, -0.0032396600000000, -0.0024904700000000 ] - [ -0.0014509800000000, -0.0006625900000000, 0.0003829200000000 ] - [ 0.0005684600000000, -0.0002999500000000, 0.0007484600000000 ] - [ -0.0002521400000000, 0.0000454800000000, -0.0011535700000000 ] - [ 0.0000751500000000, 0.0002748300000000, -0.0010476500000000 ] - [ 0.0001368100000000, -0.0000954500000000, -0.0009714100000000 ] - [ 0.0000481000000000, -0.0003163300000000, -0.0010955800000000 ] - [ -0.0003015200000000, 0.0002259000000000, 0.0010617500000000 ] - [ 0.0003534400000000, 0.0001650200000000, 0.0009704600000000 ] - [ 0.0001493900000000, 0.0002915900000000, -0.0013527900000000 ] - [ 0.0001515200000000, -0.0001069900000000, -0.0008574600000000 ] - [ -0.0000777500000000, -0.0002091600000000, 0.0010768100000000 ] - [ 0.0002143200000000, -0.0001296700000000, 0.0010533700000000 ] - [ -0.0002111700000000, 0.0002386000000000, 0.0009864400000000 ] - [ 0.0000586900000000, 0.0001262100000000, 0.0011059700000000 ] - [ -0.0011991700000000, -0.0001432400000000, -0.0005056400000000 ] - [ 0.0005838300000000, -0.0001417600000000, -0.0015333900000000 ] - [ -0.0021459200000000, 0.0059335700000000, 0.0041551600000000 ] - [ 0.0015631400000000, 0.0045175200000000, 0.0035614200000000 ] - [ 0.0007743400000000, -0.0040802100000000, -0.0033191000000000 ] - [ 0.0010889600000000, -0.0042023500000000, -0.0035689400000000 ] - [ -0.0013684900000000, 0.0041435300000000, -0.0032926900000000 ] - [ -0.0005498500000000, 0.0040824200000000, -0.0033780700000000 ] - [ -0.0008817500000000, -0.0040780900000000, 0.0035050500000000 ] - [ -0.0009208000000000, -0.0042385800000000, 0.0031023500000000 ] - [ -0.0010873900000000, -0.0042464700000000, -0.0034975000000000 ] - [ -0.0008224600000000, -0.0041582300000000, -0.0035057800000000 ] - [ -0.0007223800000000, 0.0046523600000000, 0.0032664600000000 ] - [ -0.0009667600000000, 0.0039103400000000, 0.0036284100000000 ] - [ 0.0007567700000000, -0.0041846600000000, 0.0034702300000000 ] - [ 0.0010948600000000, -0.0041099900000000, 0.0033357000000000 ] - [ 0.0004972900000000, 0.0045587900000000, -0.0039540300000000 ] - [ 0.0015043600000000, 0.0037898200000000, -0.0030675300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010326800000000, -0.0221202800000000, -0.0074900400000000 ] - [ 0.0006259500000000, -0.0016470700000000, -0.0041444500000000 ] - [ 0.0005973700000000, 0.0013477100000000, 0.0041362400000000 ] - [ 0.0006892300000000, 0.0013478100000000, 0.0041293700000000 ] - [ -0.0006516500000000, -0.0006486900000000, 0.0040094200000000 ] - [ -0.0005786500000000, -0.0006729500000000, 0.0039627000000000 ] - [ -0.0006396500000000, 0.0009838600000000, -0.0040371700000000 ] - [ -0.0006599800000000, 0.0010672300000000, -0.0040716700000000 ] - [ -0.0006455300000000, 0.0010289400000000, 0.0040765000000000 ] - [ -0.0006499800000000, 0.0010368000000000, 0.0040840200000000 ] - [ -0.0005916500000000, -0.0007056300000000, -0.0040595400000000 ] - [ -0.0006796900000000, -0.0006810100000000, -0.0040629200000000 ] - [ 0.0006348200000000, 0.0013382100000000, -0.0040512500000000 ] - [ 0.0006204900000000, 0.0013698800000000, -0.0040858000000000 ] - [ 0.0005249300000000, -0.0028208500000000, 0.0043230000000000 ] - [ 0.0007963400000000, -0.0028208900000000, 0.0039109700000000 ] - [ 0.0064576400000000, -0.0091358400000000, 0.0002422800000000 ] - [ 0.0076449400000000, -0.0096859600000000, -0.0003531400000000 ] - [ 0.0077290900000000, 0.0094667300000000, 0.0011608400000000 ] - [ 0.0075087100000000, 0.0096369000000000, 0.0004402000000000 ] - [ -0.0075324900000000, -0.0091494700000000, 0.0011511100000000 ] - [ -0.0072796500000000, -0.0095945900000000, 0.0005124000000000 ] - [ -0.0075262400000000, 0.0097258100000000, -0.0002775300000000 ] - [ -0.0076323500000000, 0.0096908100000000, -0.0003354200000000 ] - [ -0.0075414100000000, 0.0097017700000000, 0.0003111000000000 ] - [ -0.0075283000000000, 0.0097053600000000, 0.0002828700000000 ] - [ -0.0078324600000000, -0.0092483000000000, -0.0010278900000000 ] - [ -0.0071574400000000, -0.0094190300000000, -0.0006175000000000 ] - [ 0.0073260900000000, 0.0097219500000000, -0.0005489100000000 ] - [ 0.0079185600000000, 0.0094892000000000, -0.0016360000000000 ] - [ 0.0074201800000000, -0.0096188000000000, 0.0003689600000000 ] - [ 0.0075671500000000, -0.0096871100000000, 0.0003913700000000 ] - [ -0.0000453900000000, 0.0057751700000000, 0.0010032000000000 ] - [ 0.0004328400000000, 0.0062946400000000, 0.0010112900000000 ] - [ -0.0000829400000000, -0.0062918700000000, -0.0004925100000000 ] - [ 0.0000228500000000, -0.0064859900000000, -0.0009643000000000 ] - [ -0.0000628500000000, 0.0068488900000000, -0.0010073000000000 ] - [ -0.0000556400000000, 0.0067566200000000, -0.0009955800000000 ] - [ -0.0001696600000000, -0.0069579900000000, 0.0010001100000000 ] - [ -0.0001315100000000, -0.0067235000000000, 0.0012742600000000 ] - [ -0.0001462400000000, -0.0068301100000000, -0.0011015000000000 ] - [ -0.0001132700000000, -0.0067334800000000, -0.0010691000000000 ] - [ -0.0000939200000000, 0.0068478600000000, 0.0009714700000000 ] - [ -0.0000636700000000, 0.0068267300000000, 0.0010087400000000 ] - [ 0.0000321700000000, -0.0062277600000000, 0.0006418600000000 ] - [ 0.0000532700000000, -0.0064169000000000, 0.0009391700000000 ] - [ -0.0000249300000000, 0.0059046100000000, -0.0008992200000000 ] - [ 0.0000364300000000, 0.0063213900000000, -0.0009291800000000 ] - [ -0.0021859800000000, 0.0035800500000000, 0.0040583800000000 ] - [ -0.0031510400000000, 0.0006935600000000, 0.0019732700000000 ] - [ -0.0030443800000000, -0.0010016700000000, -0.0021403800000000 ] - [ -0.0030181300000000, -0.0008590600000000, -0.0019768600000000 ] - [ 0.0032413600000000, 0.0013560600000000, -0.0013403800000000 ] - [ 0.0023508900000000, 0.0017487900000000, -0.0019267700000000 ] - [ 0.0031089200000000, -0.0006875900000000, 0.0019584100000000 ] - [ 0.0030791800000000, -0.0007591800000000, 0.0019815700000000 ] - [ 0.0030905400000000, -0.0007215700000000, -0.0019625800000000 ] - [ 0.0030934700000000, -0.0007079400000000, -0.0019390800000000 ] - [ 0.0029052100000000, 0.0010535700000000, 0.0017180200000000 ] - [ 0.0029950700000000, 0.0008746200000000, 0.0020308900000000 ] - [ -0.0030453200000000, -0.0009640700000000, 0.0021089100000000 ] - [ -0.0030290500000000, -0.0009045200000000, 0.0020208200000000 ] - [ -0.0034771200000000, 0.0014489500000000, -0.0024682200000000 ] - [ -0.0023958500000000, 0.0010142000000000, -0.0018319000000000 ] - [ -0.0058329000000000, 0.0026070200000000, -0.0064476100000000 ] - [ -0.0063051200000000, 0.0020097000000000, -0.0065699900000000 ] - [ -0.0062502600000000, -0.0019903600000000, 0.0065528200000000 ] - [ -0.0060903000000000, -0.0019921900000000, 0.0066988200000000 ] - [ 0.0073563500000000, 0.0026656600000000, 0.0075755300000000 ] - [ 0.0060197600000000, 0.0017333600000000, 0.0064557600000000 ] - [ 0.0061374500000000, -0.0017228400000000, -0.0063646900000000 ] - [ 0.0060412400000000, -0.0017456300000000, -0.0063793800000000 ] - [ 0.0061140600000000, -0.0017084000000000, 0.0063989600000000 ] - [ 0.0060900900000000, -0.0017557100000000, 0.0064053400000000 ] - [ 0.0058457600000000, 0.0018679400000000, -0.0069910400000000 ] - [ 0.0074561600000000, 0.0022866500000000, -0.0068661900000000 ] - [ -0.0061822800000000, -0.0020216700000000, -0.0066604300000000 ] - [ -0.0062479800000000, -0.0019929700000000, -0.0065114700000000 ] - [ -0.0063407500000000, 0.0020547000000000, 0.0064864000000000 ] - [ -0.0059118500000000, 0.0024044500000000, 0.0064019400000000 ] - [ 0.0019565500000000, 0.0049499100000000, -0.0009102200000000 ] - [ 0.0018191900000000, 0.0048894100000000, 0.0004895300000000 ] - [ 0.0018720100000000, -0.0046706200000000, 0.0000069400000000 ] - [ 0.0016021700000000, -0.0049442900000000, -0.0000934400000000 ] - [ -0.0020765900000000, 0.0052406600000000, -0.0002835600000000 ] - [ -0.0019651100000000, 0.0052003700000000, 0.0002563200000000 ] - [ -0.0014785900000000, -0.0050298300000000, 0.0001807600000000 ] - [ -0.0013844400000000, -0.0049525900000000, 0.0001325500000000 ] - [ -0.0014791500000000, -0.0050160300000000, -0.0001570200000000 ] - [ -0.0014376900000000, -0.0049988600000000, -0.0001784100000000 ] - [ -0.0013572700000000, 0.0052633100000000, 0.0001789700000000 ] - [ -0.0020288000000000, 0.0043582000000000, 0.0002576100000000 ] - [ 0.0018434500000000, -0.0046886700000000, 0.0000356900000000 ] - [ 0.0017023600000000, -0.0047872400000000, 0.0000698800000000 ] - [ 0.0015629700000000, 0.0044925000000000, 0.0000879600000000 ] - [ 0.0014199600000000, 0.0048002700000000, 0.0000392200000000 ] - [ 0.0002027900000000, -0.0039557600000000, 0.0026783400000000 ] - [ -0.0002286600000000, -0.0038685800000000, 0.0026315400000000 ] - [ -0.0000380000000000, 0.0035648800000000, -0.0026088500000000 ] - [ -0.0000309000000000, 0.0034658100000000, -0.0025749800000000 ] - [ -0.0026202100000000, 0.0012719300000000, -0.0009986000000000 ] - [ -0.0002944700000000, -0.0027972400000000, -0.0027708500000000 ] - [ -0.0000220100000000, 0.0030685400000000, 0.0025502400000000 ] - [ -0.0000147800000000, 0.0030831100000000, 0.0025184600000000 ] - [ -0.0000461000000000, 0.0030654100000000, -0.0026096500000000 ] - [ 0.0000058800000000, 0.0030981900000000, -0.0025580600000000 ] - [ 0.0050743200000000, 0.0039077400000000, 0.0003277600000000 ] - [ 0.0001948000000000, -0.0028170700000000, 0.0026586200000000 ] - [ -0.0000025800000000, 0.0034656000000000, 0.0025744100000000 ] - [ -0.0000632700000000, 0.0035906400000000, 0.0025338100000000 ] - [ -0.0000192700000000, -0.0039545500000000, -0.0024396400000000 ] - [ -0.0000422100000000, -0.0035642100000000, -0.0025559300000000 ] - [ -0.0004316000000000, 0.0013194600000000, 0.0008467800000000 ] - [ 0.0000820600000000, 0.0004610200000000, 0.0010761000000000 ] - [ -0.0000250800000000, -0.0000645200000000, -0.0013258900000000 ] - [ -0.0001127700000000, 0.0000288900000000, -0.0011252200000000 ] - [ 0.0000532200000000, -0.0006375800000000, -0.0011211400000000 ] - [ 0.0000167400000000, -0.0007446000000000, -0.0010837000000000 ] - [ 0.0000377900000000, 0.0004306300000000, 0.0007884400000000 ] - [ 0.0001994300000000, 0.0003066500000000, 0.0008937100000000 ] - [ 0.0000699700000000, 0.0003628000000000, -0.0008055200000000 ] - [ 0.0001299400000000, 0.0003774600000000, -0.0008852500000000 ] - [ 0.0000486000000000, -0.0008561400000000, 0.0010955100000000 ] - [ 0.0000735500000000, -0.0004787300000000, 0.0010781000000000 ] - [ -0.0001089200000000, -0.0000492800000000, 0.0011722300000000 ] - [ 0.0000006900000000, 0.0000534300000000, 0.0011145400000000 ] - [ 0.0002181800000000, 0.0010973900000000, -0.0003245800000000 ] - [ -0.0002200900000000, 0.0003329300000000, -0.0010454100000000 ] - [ -0.0007704300000000, 0.0068643500000000, 0.0033651000000000 ] - [ 0.0008379700000000, 0.0044248800000000, 0.0034109300000000 ] - [ 0.0008493800000000, -0.0041522400000000, -0.0036637200000000 ] - [ 0.0010083700000000, -0.0041530600000000, -0.0036866900000000 ] - [ -0.0010003600000000, 0.0035116800000000, -0.0035165700000000 ] - [ -0.0007628900000000, 0.0038307900000000, -0.0034046900000000 ] - [ -0.0009049300000000, -0.0041739800000000, 0.0032652700000000 ] - [ -0.0009057600000000, -0.0042212700000000, 0.0030193800000000 ] - [ -0.0008958800000000, -0.0041950400000000, -0.0031091000000000 ] - [ -0.0009101000000000, -0.0042015600000000, -0.0032544400000000 ] - [ -0.0011611700000000, 0.0033880700000000, 0.0035506400000000 ] - [ -0.0008707000000000, 0.0036809500000000, 0.0036220900000000 ] - [ 0.0009492000000000, -0.0041342100000000, 0.0035954400000000 ] - [ 0.0008474400000000, -0.0042105000000000, 0.0034922000000000 ] - [ -0.0000291000000000, 0.0048161200000000, -0.0026621800000000 ] - [ 0.0011545100000000, 0.0044795800000000, -0.0033761800000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0021735400000000, 0.0195263000000000, -0.0006174000000000 ] - [ 0.0006453700000000, -0.0007498800000000, -0.0040250500000000 ] - [ 0.0006740300000000, 0.0010490900000000, 0.0040346700000000 ] - [ 0.0005821900000000, 0.0010492100000000, 0.0040418000000000 ] - [ -0.0006201200000000, -0.0017477700000000, 0.0041621900000000 ] - [ -0.0006930900000000, -0.0017234300000000, 0.0042085800000000 ] - [ -0.0006312300000000, 0.0014115000000000, -0.0041330900000000 ] - [ -0.0006116600000000, 0.0013281700000000, -0.0040993600000000 ] - [ -0.0006261000000000, 0.0013664900000000, 0.0040940200000000 ] - [ -0.0006208100000000, 0.0013584800000000, 0.0040874600000000 ] - [ -0.0006794200000000, -0.0016906900000000, -0.0041113100000000 ] - [ -0.0005911100000000, -0.0017148800000000, -0.0041074200000000 ] - [ 0.0006363600000000, 0.0010587900000000, -0.0041198500000000 ] - [ 0.0006511100000000, 0.0010267000000000, -0.0040851400000000 ] - [ 0.0007219800000000, 0.0004201200000000, 0.0038481900000000 ] - [ 0.0004998000000000, 0.0004200800000000, 0.0042515300000000 ] - [ 0.0085837000000000, -0.0101795900000000, -0.0010696900000000 ] - [ 0.0073892300000000, -0.0096204100000000, -0.0004706400000000 ] - [ 0.0072998500000000, 0.0098473400000000, -0.0003373700000000 ] - [ 0.0075266400000000, 0.0096759800000000, 0.0003845400000000 ] - [ -0.0074993000000000, -0.0101578500000000, -0.0003204800000000 ] - [ -0.0077534100000000, -0.0097175300000000, 0.0003123900000000 ] - [ -0.0075089700000000, 0.0095867600000000, -0.0005465200000000 ] - [ -0.0074025900000000, 0.0096209600000000, -0.0004887400000000 ] - [ -0.0074919600000000, 0.0096094200000000, 0.0005134900000000 ] - [ -0.0075058900000000, 0.0096065400000000, 0.0005414800000000 ] - [ -0.0072060600000000, -0.0100635700000000, 0.0002020600000000 ] - [ -0.0078719000000000, -0.0098910500000000, -0.0002090600000000 ] - [ 0.0077031900000000, 0.0095924300000000, -0.0002785400000000 ] - [ 0.0071125700000000, 0.0098239900000000, 0.0008200800000000 ] - [ 0.0076127900000000, -0.0096906500000000, 0.0004541300000000 ] - [ 0.0074665000000000, -0.0096242200000000, 0.0004335500000000 ] - [ 0.0001524700000000, 0.0073532400000000, 0.0009839500000000 ] - [ -0.0003099300000000, 0.0068247900000000, 0.0009732500000000 ] - [ 0.0001975000000000, -0.0068310600000000, -0.0014944100000000 ] - [ 0.0000898900000000, -0.0066350000000000, -0.0010166800000000 ] - [ -0.0000493500000000, 0.0062724500000000, -0.0009738300000000 ] - [ -0.0000570700000000, 0.0063660400000000, -0.0009857300000000 ] - [ 0.0000561200000000, -0.0061691400000000, 0.0009811300000000 ] - [ 0.0000185600000000, -0.0064008100000000, 0.0007107700000000 ] - [ 0.0000336100000000, -0.0062960300000000, -0.0008790700000000 ] - [ 0.0000001700000000, -0.0063903400000000, -0.0009132300000000 ] - [ -0.0000187300000000, 0.0062745700000000, 0.0010095500000000 ] - [ -0.0000487100000000, 0.0062958700000000, 0.0009730300000000 ] - [ 0.0000801300000000, -0.0068948700000000, 0.0013419900000000 ] - [ 0.0000591800000000, -0.0067043700000000, 0.0010429700000000 ] - [ 0.0001394600000000, 0.0072234400000000, -0.0010925700000000 ] - [ 0.0000757800000000, 0.0068008800000000, -0.0010522600000000 ] - [ -0.0039567800000000, -0.0020369300000000, -0.0001597500000000 ] - [ -0.0029654900000000, 0.0009145600000000, 0.0019675500000000 ] - [ -0.0030736400000000, -0.0006044200000000, -0.0018021400000000 ] - [ -0.0031000400000000, -0.0007456400000000, -0.0019627700000000 ] - [ 0.0028766700000000, 0.0002512600000000, -0.0025981300000000 ] - [ 0.0037630300000000, -0.0001343100000000, -0.0020158900000000 ] - [ 0.0030094000000000, -0.0009187000000000, 0.0019822400000000 ] - [ 0.0030387300000000, -0.0008473900000000, 0.0019596500000000 ] - [ 0.0030269700000000, -0.0008856500000000, -0.0019784500000000 ] - [ 0.0030246100000000, -0.0008996100000000, -0.0020015200000000 ] - [ 0.0032143800000000, 0.0005476300000000, 0.0022242800000000 ] - [ 0.0031224500000000, 0.0007313900000000, 0.0019111700000000 ] - [ -0.0030730500000000, -0.0006413800000000, 0.0018324800000000 ] - [ -0.0030893300000000, -0.0007013000000000, 0.0019197700000000 ] - [ -0.0026347500000000, 0.0001517800000000, -0.0014716200000000 ] - [ -0.0037251100000000, 0.0005918200000000, -0.0021104400000000 ] - [ -0.0065045300000000, 0.0011244300000000, -0.0064629600000000 ] - [ -0.0060303200000000, 0.0017224700000000, -0.0063413300000000 ] - [ -0.0060851700000000, -0.0017414500000000, 0.0063601500000000 ] - [ -0.0062419900000000, -0.0017410900000000, 0.0062209400000000 ] - [ 0.0049949700000000, 0.0010818400000000, 0.0053524800000000 ] - [ 0.0063131100000000, 0.0019971900000000, 0.0064550000000000 ] - [ 0.0061994100000000, -0.0020093500000000, -0.0065481000000000 ] - [ 0.0062938200000000, -0.0019864100000000, -0.0065327500000000 ] - [ 0.0062214100000000, -0.0020235900000000, 0.0065126600000000 ] - [ 0.0062456400000000, -0.0019756400000000, 0.0065063400000000 ] - [ 0.0064848300000000, 0.0018648100000000, -0.0059224800000000 ] - [ 0.0048856500000000, 0.0014496400000000, -0.0060472100000000 ] - [ -0.0061511000000000, -0.0017103000000000, -0.0062542500000000 ] - [ -0.0060889800000000, -0.0017396700000000, -0.0064010700000000 ] - [ -0.0059940800000000, 0.0016778700000000, 0.0064263200000000 ] - [ -0.0064250000000000, 0.0013272200000000, 0.0065108100000000 ] - [ 0.0011803400000000, 0.0048984100000000, 0.0011903000000000 ] - [ 0.0013248700000000, 0.0049630800000000, -0.0002250000000000 ] - [ 0.0012747900000000, -0.0051830600000000, -0.0002732000000000 ] - [ 0.0015442700000000, -0.0049107300000000, -0.0001762800000000 ] - [ -0.0010712500000000, 0.0046181000000000, 0.0000167400000000 ] - [ -0.0011799400000000, 0.0046540600000000, -0.0005262400000000 ] - [ -0.0016703800000000, -0.0048248600000000, 0.0000877400000000 ] - [ -0.0017634400000000, -0.0049025600000000, 0.0001351900000000 ] - [ -0.0016666200000000, -0.0048365300000000, -0.0001110500000000 ] - [ -0.0017083900000000, -0.0048538900000000, -0.0000898400000000 ] - [ -0.0017868500000000, 0.0045953700000000, 0.0000853800000000 ] - [ -0.0011232000000000, 0.0054897500000000, 0.0000121100000000 ] - [ 0.0013025600000000, -0.0051710000000000, 0.0002313400000000 ] - [ 0.0014445500000000, -0.0050660800000000, 0.0001981500000000 ] - [ 0.0015883100000000, 0.0053618300000000, -0.0003559200000000 ] - [ 0.0017302700000000, 0.0050549900000000, -0.0003076100000000 ] - [ -0.0002251800000000, -0.0026070900000000, 0.0024387700000000 ] - [ 0.0002074000000000, -0.0026951900000000, 0.0024865900000000 ] - [ 0.0000172200000000, 0.0029996400000000, -0.0025089500000000 ] - [ 0.0000086600000000, 0.0030995300000000, -0.0025427600000000 ] - [ 0.0024844700000000, -0.0076800100000000, -0.0040238700000000 ] - [ 0.0003173000000000, -0.0037606300000000, -0.0023475900000000 ] - [ 0.0000438500000000, 0.0034962600000000, 0.0025669900000000 ] - [ 0.0000363400000000, 0.0034814100000000, 0.0025988400000000 ] - [ 0.0000679900000000, 0.0034993000000000, -0.0025075700000000 ] - [ 0.0000160400000000, 0.0034665700000000, -0.0025595900000000 ] - [ -0.0048164100000000, -0.0102355600000000, 0.0046848700000000 ] - [ -0.0001753700000000, -0.0037401600000000, 0.0024592300000000 ] - [ -0.0000188100000000, 0.0030994600000000, 0.0025443200000000 ] - [ 0.0000407100000000, 0.0029745700000000, 0.0025816700000000 ] - [ -0.0000024700000000, -0.0026100200000000, -0.0026785000000000 ] - [ 0.0000205900000000, -0.0030012500000000, -0.0025619600000000 ] - [ 0.0002509300000000, -0.0016660800000000, 0.0012422800000000 ] - [ -0.0002459800000000, -0.0008089900000000, 0.0010322100000000 ] - [ -0.0001384400000000, 0.0004117300000000, -0.0007830900000000 ] - [ -0.0000515800000000, 0.0003173100000000, -0.0009847900000000 ] - [ 0.0001106100000000, 0.0002902300000000, -0.0009896700000000 ] - [ 0.0001464700000000, 0.0003960200000000, -0.0010272700000000 ] - [ 0.0001250800000000, -0.0000801100000000, 0.0013227400000000 ] - [ -0.0000345000000000, 0.0000419800000000, 0.0012160900000000 ] - [ 0.0000942800000000, -0.0000143700000000, -0.0013034100000000 ] - [ 0.0000318500000000, -0.0000265300000000, -0.0012263500000000 ] - [ 0.0001154800000000, 0.0005102400000000, 0.0010145900000000 ] - [ 0.0000901200000000, 0.0001310100000000, 0.0010328500000000 ] - [ -0.0000551700000000, 0.0003963600000000, 0.0009376200000000 ] - [ -0.0001645500000000, 0.0002927100000000, 0.0009958000000000 ] - [ -0.0003695400000000, -0.0014523900000000, -0.0017622700000000 ] - [ 0.0000553300000000, -0.0006803800000000, -0.0010611900000000 ] - [ 0.0027271700000000, 0.0013604300000000, 0.0033587000000000 ] - [ 0.0010101700000000, 0.0039061600000000, 0.0033922700000000 ] - [ 0.0010021300000000, -0.0041855700000000, -0.0031389000000000 ] - [ 0.0008417700000000, -0.0041833200000000, -0.0031139600000000 ] - [ -0.0008516400000000, 0.0048250000000000, -0.0032854800000000 ] - [ -0.0010870900000000, 0.0045048000000000, -0.0033984200000000 ] - [ -0.0009455000000000, -0.0041601200000000, 0.0035377900000000 ] - [ -0.0009453100000000, -0.0041135900000000, 0.0037811200000000 ] - [ -0.0009547400000000, -0.0041384600000000, -0.0036936000000000 ] - [ -0.0009410600000000, -0.0041334200000000, -0.0035469400000000 ] - [ -0.0006901300000000, 0.0049440900000000, 0.0032528400000000 ] - [ -0.0009818000000000, 0.0046554000000000, 0.0031821600000000 ] - [ 0.0009020500000000, -0.0042029700000000, 0.0032077300000000 ] - [ 0.0010041500000000, -0.0041255300000000, 0.0033099200000000 ] - [ 0.0018489000000000, 0.0034755700000000, -0.0041078200000000 ] - [ 0.0006982400000000, 0.0038515200000000, -0.0034261900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0033899500000000, -0.0046179700000000, -0.0163155300000000 ] - [ 0.0006088800000000, -0.0012570900000000, -0.0043748200000000 ] - [ 0.0006503600000000, 0.0012416200000000, 0.0042399700000000 ] - [ 0.0006549300000000, 0.0012483600000000, 0.0042397100000000 ] - [ -0.0005360800000000, -0.0011222400000000, 0.0039192000000000 ] - [ -0.0006277500000000, -0.0010756300000000, 0.0039303300000000 ] - [ -0.0006255700000000, 0.0011507700000000, -0.0037796500000000 ] - [ -0.0005837900000000, 0.0011847900000000, -0.0038582700000000 ] - [ -0.0006641200000000, 0.0011900400000000, 0.0043938100000000 ] - [ -0.0006750200000000, 0.0011969700000000, 0.0043213100000000 ] - [ -0.0006396900000000, -0.0011726900000000, -0.0042412900000000 ] - [ -0.0007609200000000, -0.0011764700000000, -0.0042374200000000 ] - [ 0.0006316500000000, 0.0011631500000000, -0.0039048600000000 ] - [ 0.0005994400000000, 0.0011981400000000, -0.0039326800000000 ] - [ 0.0010344400000000, -0.0010271300000000, 0.0029740800000000 ] - [ -0.0000313100000000, -0.0014348600000000, 0.0029767900000000 ] - [ 0.0068621700000000, -0.0093110900000000, 0.0000336800000000 ] - [ 0.0076688200000000, -0.0090386400000000, -0.0002067000000000 ] - [ 0.0073991200000000, 0.0095582300000000, 0.0006084400000000 ] - [ 0.0075404200000000, 0.0096884900000000, 0.0003551900000000 ] - [ -0.0075720100000000, -0.0094188200000000, 0.0007777600000000 ] - [ -0.0072710200000000, -0.0096061600000000, 0.0004868500000000 ] - [ -0.0075432400000000, 0.0097459700000000, -0.0004105100000000 ] - [ -0.0076169700000000, 0.0096720100000000, -0.0004141600000000 ] - [ -0.0074273900000000, 0.0096125500000000, 0.0003731600000000 ] - [ -0.0075083900000000, 0.0096210400000000, 0.0004044600000000 ] - [ -0.0073876100000000, -0.0097342900000000, -0.0002211200000000 ] - [ -0.0076201000000000, -0.0097440200000000, -0.0003578500000000 ] - [ 0.0083161300000000, 0.0092643500000000, -0.0000133000000000 ] - [ 0.0072470200000000, 0.0097395200000000, 0.0002000100000000 ] - [ 0.0076827500000000, -0.0099742900000000, 0.0005033300000000 ] - [ 0.0075094600000000, -0.0096839400000000, 0.0004588400000000 ] - [ -0.0005657200000000, 0.0066649000000000, 0.0016671500000000 ] - [ 0.0015573500000000, 0.0062439800000000, 0.0012832600000000 ] - [ 0.0000405200000000, -0.0066071800000000, -0.0009208400000000 ] - [ 0.0000542100000000, -0.0065753100000000, -0.0009917200000000 ] - [ -0.0000329900000000, 0.0065393700000000, -0.0009793500000000 ] - [ -0.0000656400000000, 0.0065519900000000, -0.0010024000000000 ] - [ 0.0001352500000000, -0.0058422900000000, 0.0012753600000000 ] - [ -0.0001745300000000, -0.0064805900000000, 0.0011673000000000 ] - [ -0.0000932600000000, -0.0069362600000000, -0.0008062900000000 ] - [ -0.0000012500000000, -0.0066647600000000, -0.0009438900000000 ] - [ -0.0000600300000000, 0.0066359100000000, 0.0010291400000000 ] - [ -0.0000657900000000, 0.0066319100000000, 0.0009797000000000 ] - [ 0.0000393600000000, -0.0063980400000000, 0.0008825900000000 ] - [ 0.0000335500000000, -0.0065275000000000, 0.0010540000000000 ] - [ -0.0003176800000000, 0.0059013700000000, 0.0008527200000000 ] - [ 0.0000766300000000, 0.0064955300000000, -0.0010009600000000 ] - [ -0.0027236700000000, 0.0017109100000000, 0.0018314000000000 ] - [ -0.0031083700000000, 0.0007800400000000, 0.0018471600000000 ] - [ -0.0030363000000000, -0.0006587900000000, -0.0017920600000000 ] - [ -0.0030751400000000, -0.0007092100000000, -0.0018217700000000 ] - [ 0.0028961800000000, 0.0005479100000000, -0.0024661900000000 ] - [ 0.0025404200000000, 0.0013892500000000, -0.0019710100000000 ] - [ 0.0030593600000000, -0.0007457700000000, 0.0020932600000000 ] - [ 0.0030829600000000, -0.0007920300000000, 0.0020364900000000 ] - [ 0.0030542900000000, -0.0008094200000000, -0.0018634800000000 ] - [ 0.0030699100000000, -0.0008245100000000, -0.0018727300000000 ] - [ 0.0032992300000000, 0.0008331900000000, 0.0017615700000000 ] - [ 0.0030574100000000, 0.0007761300000000, 0.0018553300000000 ] - [ -0.0029884700000000, -0.0010785600000000, 0.0022203800000000 ] - [ -0.0030336200000000, -0.0008476200000000, 0.0020510000000000 ] - [ -0.0029073700000000, 0.0006534300000000, -0.0023128400000000 ] - [ -0.0036020400000000, 0.0005957400000000, -0.0021996600000000 ] - [ -0.0059544000000000, 0.0023809900000000, -0.0064986300000000 ] - [ -0.0062608000000000, 0.0019371600000000, -0.0065819700000000 ] - [ -0.0062700800000000, -0.0019599700000000, 0.0066514400000000 ] - [ -0.0057790600000000, -0.0020037600000000, 0.0074476900000000 ] - [ 0.0075123700000000, 0.0030700100000000, 0.0069318800000000 ] - [ 0.0060574200000000, 0.0018712900000000, 0.0063561400000000 ] - [ 0.0061614000000000, -0.0018714300000000, -0.0063837300000000 ] - [ 0.0061091200000000, -0.0018423100000000, -0.0063985000000000 ] - [ 0.0061661600000000, -0.0018413400000000, 0.0064977200000000 ] - [ 0.0061933600000000, -0.0018472200000000, 0.0065082200000000 ] - [ 0.0064926900000000, 0.0013254500000000, -0.0068957400000000 ] - [ 0.0056718100000000, 0.0016429000000000, -0.0064340100000000 ] - [ -0.0063979500000000, -0.0017911700000000, -0.0058327900000000 ] - [ -0.0060999600000000, -0.0017819100000000, -0.0063200600000000 ] - [ -0.0061710200000000, 0.0018028400000000, 0.0063964900000000 ] - [ -0.0063470700000000, 0.0014785600000000, 0.0064022500000000 ] - [ 0.0017440700000000, 0.0050384400000000, -0.0000087800000000 ] - [ 0.0017775000000000, 0.0049299600000000, 0.0003494200000000 ] - [ 0.0015742200000000, -0.0050403700000000, -0.0002707600000000 ] - [ 0.0013685400000000, -0.0052029700000000, -0.0003652700000000 ] - [ -0.0021344900000000, 0.0048840700000000, 0.0001866000000000 ] - [ -0.0016440400000000, 0.0049828800000000, 0.0000853300000000 ] - [ -0.0015253500000000, -0.0049103600000000, 0.0001162100000000 ] - [ -0.0014739800000000, -0.0049017100000000, 0.0001192800000000 ] - [ -0.0015953200000000, -0.0049729000000000, -0.0001659200000000 ] - [ -0.0016411700000000, -0.0049451400000000, -0.0001505400000000 ] - [ -0.0016718800000000, 0.0048740800000000, 0.0002419800000000 ] - [ -0.0014117500000000, 0.0052105000000000, 0.0001678900000000 ] - [ 0.0013333000000000, -0.0042067700000000, 0.0000333500000000 ] - [ 0.0013771200000000, -0.0051339900000000, 0.0001212300000000 ] - [ 0.0015222100000000, 0.0047292000000000, -0.0001300200000000 ] - [ 0.0016412700000000, 0.0049483200000000, -0.0002620500000000 ] - [ 0.0000713100000000, -0.0035249000000000, 0.0028121200000000 ] - [ -0.0000867700000000, -0.0034240000000000, 0.0028602100000000 ] - [ 0.0000539600000000, 0.0033934300000000, -0.0031750600000000 ] - [ -0.0000467400000000, 0.0033922900000000, -0.0028339800000000 ] - [ -0.0006804700000000, -0.0021896200000000, -0.0009696200000000 ] - [ 0.0001154400000000, -0.0033040600000000, -0.0022064900000000 ] - [ -0.0000134800000000, 0.0032289700000000, 0.0024515400000000 ] - [ 0.0000123500000000, 0.0032373900000000, 0.0024369100000000 ] - [ 0.0000079900000000, 0.0032809000000000, -0.0026912700000000 ] - [ 0.0000247900000000, 0.0032773800000000, -0.0026617200000000 ] - [ -0.0018185400000000, -0.0055399800000000, 0.0047856000000000 ] - [ 0.0001524200000000, -0.0033132900000000, 0.0031205300000000 ] - [ -0.0001134300000000, 0.0032457700000000, 0.0021344300000000 ] - [ 0.0000557800000000, 0.0031889800000000, 0.0019907500000000 ] - [ -0.0000695000000000, -0.0032044900000000, -0.0022479300000000 ] - [ 0.0000764900000000, -0.0032166500000000, -0.0023907600000000 ] - [ 0.0004530900000000, 0.0007762700000000, 0.0035425500000000 ] - [ 0.0001968900000000, -0.0001516900000000, 0.0013240900000000 ] - [ -0.0000882400000000, -0.0000273300000000, -0.0012575100000000 ] - [ -0.0001333500000000, 0.0000441800000000, -0.0011722500000000 ] - [ 0.0000996600000000, -0.0001892400000000, -0.0009654200000000 ] - [ 0.0000738500000000, -0.0002659100000000, -0.0010424700000000 ] - [ 0.0001095900000000, -0.0001530500000000, 0.0005965300000000 ] - [ 0.0001402300000000, 0.0001459100000000, 0.0008742700000000 ] - [ 0.0001399500000000, 0.0003502600000000, -0.0013502500000000 ] - [ -0.0000305200000000, 0.0004973800000000, -0.0013502200000000 ] - [ 0.0000416900000000, -0.0002580400000000, 0.0011257000000000 ] - [ 0.0001005000000000, -0.0001848900000000, 0.0011039400000000 ] - [ -0.0000778300000000, 0.0003451100000000, 0.0009075500000000 ] - [ -0.0000844400000000, 0.0002904600000000, 0.0009679000000000 ] - [ -0.0008284400000000, 0.0001787900000000, -0.0012203400000000 ] - [ 0.0001491800000000, -0.0002026300000000, -0.0010028300000000 ] - [ -0.0007876000000000, 0.0055877900000000, 0.0054210100000000 ] - [ 0.0007841500000000, 0.0040439000000000, 0.0039637000000000 ] - [ 0.0009380400000000, -0.0043343000000000, -0.0038121900000000 ] - [ 0.0010112300000000, -0.0042334900000000, -0.0036801200000000 ] - [ -0.0010481400000000, 0.0038801000000000, -0.0031945500000000 ] - [ -0.0007574700000000, 0.0040394200000000, -0.0032940300000000 ] - [ -0.0009727200000000, -0.0043129500000000, 0.0031300400000000 ] - [ -0.0008982100000000, -0.0042185300000000, 0.0030781500000000 ] - [ -0.0009075400000000, -0.0040569300000000, -0.0037328200000000 ] - [ -0.0009318100000000, -0.0041265300000000, -0.0035600400000000 ] - [ -0.0008155100000000, 0.0044003100000000, 0.0034428500000000 ] - [ -0.0010019300000000, 0.0041949500000000, 0.0036794800000000 ] - [ 0.0008473100000000, -0.0039765400000000, 0.0031129200000000 ] - [ 0.0009896500000000, -0.0041027100000000, 0.0031723900000000 ] - [ 0.0016232000000000, 0.0047995300000000, -0.0029672600000000 ] - [ 0.0007503800000000, 0.0043045900000000, -0.0030417600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0020848300000000, 0.0022556000000000, 0.0081273800000000 ] - [ 0.0006621000000000, -0.0011379300000000, -0.0037948500000000 ] - [ 0.0006212300000000, 0.0011547500000000, 0.0039317000000000 ] - [ 0.0006163100000000, 0.0011476000000000, 0.0039315200000000 ] - [ -0.0007353100000000, -0.0012759000000000, 0.0042520000000000 ] - [ -0.0006430800000000, -0.0013227000000000, 0.0042410700000000 ] - [ -0.0006458000000000, 0.0012468900000000, -0.0043910900000000 ] - [ -0.0006873900000000, 0.0012130000000000, -0.0043122400000000 ] - [ -0.0006068700000000, 0.0012080800000000, 0.0037786900000000 ] - [ -0.0005967000000000, 0.0012009700000000, 0.0038498800000000 ] - [ -0.0006318800000000, -0.0012251700000000, -0.0039299900000000 ] - [ -0.0005105600000000, -0.0012218200000000, -0.0039338600000000 ] - [ 0.0006397900000000, 0.0012322600000000, -0.0042655000000000 ] - [ 0.0006721700000000, 0.0011980500000000, -0.0042378800000000 ] - [ 0.0002169900000000, -0.0013681500000000, 0.0051876100000000 ] - [ 0.0013191700000000, -0.0009605800000000, 0.0051903200000000 ] - [ 0.0081717400000000, -0.0100003200000000, -0.0008576600000000 ] - [ 0.0073653000000000, -0.0102800100000000, -0.0006186600000000 ] - [ 0.0076354100000000, 0.0097526100000000, 0.0002208600000000 ] - [ 0.0074920100000000, 0.0096230400000000, 0.0004709500000000 ] - [ -0.0074591900000000, -0.0098929200000000, 0.0000454100000000 ] - [ -0.0077592900000000, -0.0097049700000000, 0.0003388900000000 ] - [ -0.0074944000000000, 0.0095678000000000, -0.0004134400000000 ] - [ -0.0074168900000000, 0.0096397600000000, -0.0004110400000000 ] - [ -0.0076073700000000, 0.0096999200000000, 0.0004522300000000 ] - [ -0.0075250000000000, 0.0096903400000000, 0.0004213700000000 ] - [ -0.0076442500000000, -0.0095802500000000, -0.0005985400000000 ] - [ -0.0074140000000000, -0.0095674500000000, -0.0004663000000000 ] - [ 0.0067277500000000, 0.0100425900000000, -0.0008068400000000 ] - [ 0.0077865200000000, 0.0095725100000000, -0.0010249600000000 ] - [ 0.0073515200000000, -0.0093394000000000, 0.0003212800000000 ] - [ 0.0075235900000000, -0.0096271400000000, 0.0003661900000000 ] - [ 0.0006883000000000, 0.0064577300000000, 0.0003083500000000 ] - [ -0.0014605600000000, 0.0068824000000000, 0.0006962400000000 ] - [ 0.0000712600000000, -0.0065144900000000, -0.0010572900000000 ] - [ 0.0000577000000000, -0.0065465900000000, -0.0009885800000000 ] - [ -0.0000789600000000, 0.0065800200000000, -0.0010003600000000 ] - [ -0.0000465100000000, 0.0065695000000000, -0.0009798500000000 ] - [ -0.0002456200000000, -0.0072730400000000, 0.0007103300000000 ] - [ 0.0000619400000000, -0.0066419900000000, 0.0008155700000000 ] - [ -0.0000181300000000, -0.0061855300000000, -0.0011745800000000 ] - [ -0.0001109400000000, -0.0064582200000000, -0.0010390200000000 ] - [ -0.0000521600000000, 0.0064863500000000, 0.0009540000000000 ] - [ -0.0000460600000000, 0.0064886900000000, 0.0010017700000000 ] - [ 0.0000728900000000, -0.0067246100000000, 0.0010991000000000 ] - [ 0.0000787900000000, -0.0065956600000000, 0.0009287400000000 ] - [ 0.0004189200000000, 0.0072140300000000, -0.0027932800000000 ] - [ 0.0000368800000000, 0.0066269900000000, -0.0009818700000000 ] - [ -0.0033950800000000, -0.0001025600000000, 0.0021193400000000 ] - [ -0.0030100200000000, 0.0008266600000000, 0.0020925400000000 ] - [ -0.0030821100000000, -0.0009480400000000, -0.0021473200000000 ] - [ -0.0030429900000000, -0.0008983800000000, -0.0021192600000000 ] - [ 0.0032212300000000, 0.0010592300000000, -0.0014790700000000 ] - [ 0.0035783700000000, 0.0002192200000000, -0.0019714500000000 ] - [ 0.0030588000000000, -0.0008587100000000, 0.0018454100000000 ] - [ 0.0030355100000000, -0.0008145700000000, 0.0019045300000000 ] - [ 0.0030635600000000, -0.0007979500000000, -0.0020768400000000 ] - [ 0.0030481200000000, -0.0007817900000000, -0.0020663100000000 ] - [ 0.0028211700000000, 0.0007728500000000, 0.0021797600000000 ] - [ 0.0030613600000000, 0.0008316700000000, 0.0020876600000000 ] - [ -0.0031284400000000, -0.0005311600000000, 0.0017207700000000 ] - [ -0.0030843500000000, -0.0007593400000000, 0.0018891600000000 ] - [ -0.0032114300000000, 0.0009509100000000, -0.0016296700000000 ] - [ -0.0025182000000000, 0.0010110300000000, -0.0017425200000000 ] - [ -0.0063821200000000, 0.0013505400000000, -0.0064136000000000 ] - [ -0.0060762600000000, 0.0017946600000000, -0.0063303100000000 ] - [ -0.0060649300000000, -0.0017721300000000, 0.0062612600000000 ] - [ -0.0065590300000000, -0.0017273600000000, 0.0054582700000000 ] - [ 0.0048344700000000, 0.0006761400000000, 0.0059890800000000 ] - [ 0.0062759800000000, 0.0018598100000000, 0.0065548900000000 ] - [ 0.0061772700000000, -0.0018625500000000, -0.0065302200000000 ] - [ 0.0062271200000000, -0.0018906700000000, -0.0065141300000000 ] - [ 0.0061693800000000, -0.0018908200000000, 0.0064146400000000 ] - [ 0.0061441100000000, -0.0018856200000000, 0.0064046000000000 ] - [ 0.0058414500000000, 0.0024085400000000, -0.0060180900000000 ] - [ 0.0066534800000000, 0.0020855200000000, -0.0064747200000000 ] - [ -0.0059417300000000, -0.0019402000000000, -0.0070736900000000 ] - [ -0.0062347900000000, -0.0019489500000000, -0.0065916500000000 ] - [ -0.0061651400000000, 0.0019297600000000, 0.0065161500000000 ] - [ -0.0059882400000000, 0.0022516600000000, 0.0065105400000000 ] - [ 0.0014028300000000, 0.0048168600000000, 0.0002727500000000 ] - [ 0.0013688800000000, 0.0049227400000000, -0.0000796300000000 ] - [ 0.0015784900000000, -0.0048125800000000, -0.0000010600000000 ] - [ 0.0017831400000000, -0.0046474600000000, 0.0000984800000000 ] - [ -0.0010144700000000, 0.0049717700000000, -0.0004535300000000 ] - [ -0.0014992300000000, 0.0048700700000000, -0.0003585900000000 ] - [ -0.0016235000000000, -0.0049445700000000, 0.0001532700000000 ] - [ -0.0016770100000000, -0.0049532900000000, 0.0001511700000000 ] - [ -0.0015511600000000, -0.0048795200000000, -0.0001041600000000 ] - [ -0.0015051600000000, -0.0049079700000000, -0.0001193100000000 ] - [ -0.0014780700000000, 0.0049792100000000, 0.0000260700000000 ] - [ -0.0017349400000000, 0.0046458000000000, 0.0001009000000000 ] - [ 0.0018108300000000, -0.0056392100000000, 0.0002380600000000 ] - [ 0.0017661500000000, -0.0047248700000000, 0.0001487600000000 ] - [ 0.0016257900000000, 0.0051280500000000, -0.0001377000000000 ] - [ 0.0015080800000000, 0.0049068200000000, -0.0000075900000000 ] - [ -0.0000933300000000, -0.0030378500000000, 0.0023061000000000 ] - [ 0.0000644900000000, -0.0031393100000000, 0.0022578800000000 ] - [ -0.0000765500000000, 0.0031693400000000, -0.0019441300000000 ] - [ 0.0000258800000000, 0.0031706000000000, -0.0022836000000000 ] - [ 0.0006665700000000, -0.0043320000000000, -0.0041347400000000 ] - [ -0.0000908400000000, -0.0032574700000000, -0.0029069300000000 ] - [ 0.0000355400000000, 0.0033354500000000, 0.0026660200000000 ] - [ 0.0000096000000000, 0.0033273200000000, 0.0026812300000000 ] - [ 0.0000139200000000, 0.0032836100000000, -0.0024270500000000 ] - [ -0.0000027900000000, 0.0032870600000000, -0.0024563900000000 ] - [ 0.0018673900000000, -0.0009881100000000, 0.0003342900000000 ] - [ -0.0001311500000000, -0.0032500100000000, 0.0019947500000000 ] - [ 0.0000905500000000, 0.0033169400000000, 0.0029810300000000 ] - [ -0.0000765500000000, 0.0033731500000000, 0.0031281900000000 ] - [ 0.0000480900000000, -0.0033586000000000, -0.0028681700000000 ] - [ -0.0000980700000000, -0.0033464400000000, -0.0027262300000000 ] - [ -0.0007215300000000, -0.0011546700000000, -0.0015694800000000 ] - [ -0.0003593200000000, -0.0001977700000000, 0.0007831000000000 ] - [ -0.0000755200000000, 0.0003755500000000, -0.0008529400000000 ] - [ -0.0000297800000000, 0.0003047600000000, -0.0009377700000000 ] - [ 0.0000643700000000, -0.0001575900000000, -0.0011437400000000 ] - [ 0.0000903200000000, -0.0000802400000000, -0.0010670900000000 ] - [ 0.0000554600000000, 0.0004969200000000, 0.0015133300000000 ] - [ 0.0000231500000000, 0.0002009500000000, 0.0012368500000000 ] - [ 0.0000240700000000, -0.0000037100000000, -0.0007618100000000 ] - [ 0.0001944700000000, -0.0001532600000000, -0.0007596300000000 ] - [ 0.0001222600000000, -0.0000883900000000, 0.0009840300000000 ] - [ 0.0000635700000000, -0.0001618200000000, 0.0010059700000000 ] - [ -0.0000857000000000, 0.0000040500000000, 0.0012028600000000 ] - [ -0.0000798700000000, 0.0000590100000000, 0.0011423000000000 ] - [ 0.0007102400000000, -0.0005362800000000, -0.0008097600000000 ] - [ -0.0003142700000000, -0.0001468100000000, -0.0011035000000000 ] - [ 0.0026907700000000, 0.0026827100000000, 0.0013471000000000 ] - [ 0.0010689100000000, 0.0042909900000000, 0.0028352000000000 ] - [ 0.0009118000000000, -0.0039987700000000, -0.0029900300000000 ] - [ 0.0008399100000000, -0.0041009300000000, -0.0031228500000000 ] - [ -0.0008022500000000, 0.0044559800000000, -0.0036066000000000 ] - [ -0.0010939400000000, 0.0042961800000000, -0.0035080500000000 ] - [ -0.0008785900000000, -0.0040236000000000, 0.0036719700000000 ] - [ -0.0009524800000000, -0.0041168300000000, 0.0037264800000000 ] - [ -0.0009438500000000, -0.0042788300000000, -0.0030711700000000 ] - [ -0.0009190400000000, -0.0042085100000000, -0.0032436600000000 ] - [ -0.0010338400000000, 0.0039375100000000, 0.0033598600000000 ] - [ -0.0008491500000000, 0.0041407800000000, 0.0031226900000000 ] - [ 0.0010039600000000, -0.0043562900000000, 0.0036886700000000 ] - [ 0.0008618300000000, -0.0042312300000000, 0.0036309500000000 ] - [ 0.0002081300000000, 0.0035122200000000, -0.0038118400000000 ] - [ 0.0010995000000000, 0.0040283600000000, -0.0037551200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013765300000000, -0.0022544900000000, -0.0047362200000000 ] - [ 0.0006696100000000, -0.0010718600000000, -0.0039337200000000 ] - [ -0.0001197300000000, 0.0009822900000000, 0.0042029400000000 ] - [ 0.0008939200000000, 0.0012069200000000, 0.0040619100000000 ] - [ -0.0006597900000000, -0.0011784700000000, 0.0040286500000000 ] - [ -0.0005420400000000, -0.0014361500000000, 0.0043317700000000 ] - [ -0.0004547900000000, 0.0010836900000000, -0.0039857900000000 ] - [ -0.0007495300000000, 0.0011890500000000, -0.0040595900000000 ] - [ -0.0007165500000000, 0.0011737400000000, 0.0041744700000000 ] - [ -0.0005832500000000, 0.0011867900000000, 0.0040940500000000 ] - [ -0.0001884300000000, -0.0015557400000000, -0.0039832000000000 ] - [ -0.0011308800000000, -0.0008830000000000, -0.0042149400000000 ] - [ 0.0010395000000000, 0.0013853800000000, -0.0032961200000000 ] - [ 0.0008037800000000, 0.0007949300000000, -0.0043532300000000 ] - [ 0.0002492100000000, -0.0012944800000000, 0.0039202600000000 ] - [ 0.0008457000000000, -0.0011483300000000, 0.0040926400000000 ] - [ -0.0643621800000000, 0.0192967100000000, -0.0221175700000000 ] - [ 0.0077561800000000, -0.0096170500000000, -0.0004668500000000 ] - [ 0.0083699000000000, 0.0093674100000000, 0.0005712900000000 ] - [ 0.0083861600000000, 0.0102661200000000, -0.0000317300000000 ] - [ -0.0074758000000000, -0.0096912800000000, 0.0003833500000000 ] - [ -0.0075907900000000, -0.0096589800000000, 0.0004350300000000 ] - [ -0.0074974800000000, 0.0096503200000000, -0.0003915000000000 ] - [ -0.0075071600000000, 0.0096512100000000, -0.0004204400000000 ] - [ -0.0073910600000000, 0.0096548100000000, 0.0003980900000000 ] - [ -0.0077391600000000, 0.0096160100000000, 0.0003432400000000 ] - [ -0.0075003100000000, -0.0096433200000000, -0.0004081400000000 ] - [ -0.0074995300000000, -0.0097286000000000, -0.0004298400000000 ] - [ 0.0072770300000000, 0.0096097200000000, -0.0002351000000000 ] - [ 0.0076301300000000, 0.0096574300000000, -0.0004487800000000 ] - [ 0.0075416000000000, -0.0096655300000000, 0.0004972500000000 ] - [ 0.0075416900000000, -0.0096422500000000, 0.0004884900000000 ] - [ -0.0000383700000000, 0.0059038100000000, 0.0007479100000000 ] - [ 0.0001536400000000, 0.0066479800000000, 0.0009642400000000 ] - [ 0.0007568900000000, -0.0064056500000000, -0.0012142200000000 ] - [ 0.0003471800000000, -0.0084967700000000, -0.0029319500000000 ] - [ -0.0000150300000000, 0.0065769200000000, -0.0009715000000000 ] - [ -0.0000735100000000, 0.0064741700000000, -0.0009088500000000 ] - [ -0.0000844100000000, -0.0065657400000000, 0.0010002200000000 ] - [ -0.0000358800000000, -0.0065627500000000, 0.0010041900000000 ] - [ -0.0000031400000000, -0.0066255500000000, -0.0010135500000000 ] - [ -0.0000740200000000, -0.0064945000000000, -0.0010682300000000 ] - [ -0.0001088500000000, 0.0068093800000000, 0.0009951700000000 ] - [ 0.0000593700000000, 0.0063331400000000, 0.0008221200000000 ] - [ -0.0000088500000000, -0.0063895100000000, 0.0008781600000000 ] - [ 0.0001250600000000, -0.0065852900000000, 0.0010369200000000 ] - [ 0.0000590500000000, 0.0065505600000000, -0.0010045000000000 ] - [ 0.0000815700000000, 0.0069387400000000, -0.0012103500000000 ] - [ -0.0024919700000000, 0.0010575500000000, 0.0017936800000000 ] - [ -0.0024823500000000, 0.0022579400000000, 0.0051722900000000 ] - [ -0.0028527200000000, -0.0008837500000000, -0.0009316300000000 ] - [ -0.0029801700000000, -0.0007516900000000, -0.0019752400000000 ] - [ 0.0030405700000000, 0.0007964800000000, -0.0019966600000000 ] - [ 0.0030939700000000, 0.0007335500000000, -0.0019535500000000 ] - [ 0.0030779100000000, -0.0008038500000000, 0.0019966900000000 ] - [ 0.0030466700000000, -0.0008618600000000, 0.0019857500000000 ] - [ 0.0030191300000000, -0.0008116200000000, -0.0018948200000000 ] - [ 0.0030748500000000, -0.0008577600000000, -0.0020276100000000 ] - [ 0.0031105500000000, 0.0007738600000000, 0.0019177800000000 ] - [ 0.0030154000000000, 0.0007052500000000, 0.0020319000000000 ] - [ -0.0030099900000000, -0.0008072300000000, 0.0020328600000000 ] - [ -0.0031423700000000, -0.0002924700000000, 0.0014831900000000 ] - [ -0.0031443200000000, 0.0009677800000000, -0.0021544600000000 ] - [ -0.0029870600000000, 0.0008776100000000, -0.0018981200000000 ] - [ -0.0054365500000000, 0.0021821900000000, -0.0067285700000000 ] - [ 0.0007028400000000, -0.0037626900000000, -0.0019080200000000 ] - [ -0.0067166000000000, -0.0022226400000000, 0.0067822700000000 ] - [ -0.0059037400000000, -0.0018299300000000, 0.0064242700000000 ] - [ 0.0061307100000000, 0.0018197000000000, 0.0063941300000000 ] - [ 0.0061988100000000, 0.0018816300000000, 0.0064626000000000 ] - [ 0.0062321700000000, -0.0018568900000000, -0.0064069000000000 ] - [ 0.0060759300000000, -0.0018826700000000, -0.0065384800000000 ] - [ 0.0061601900000000, -0.0009857400000000, 0.0065454300000000 ] - [ 0.0062183400000000, -0.0019189900000000, 0.0064391800000000 ] - [ 0.0062417500000000, 0.0018054400000000, -0.0064492600000000 ] - [ 0.0060200700000000, 0.0020964000000000, -0.0064567600000000 ] - [ -0.0061499600000000, -0.0018751400000000, -0.0063801700000000 ] - [ -0.0061080000000000, -0.0018457900000000, -0.0063782100000000 ] - [ -0.0063394600000000, 0.0018181600000000, 0.0063568100000000 ] - [ -0.0060176500000000, 0.0018847100000000, 0.0066720700000000 ] - [ 0.0014492400000000, 0.0051544600000000, -0.0000870300000000 ] - [ 0.0590134900000000, -0.0184802500000000, 0.0189406300000000 ] - [ 0.0018212300000000, -0.0044196500000000, -0.0003074200000000 ] - [ 0.0011502100000000, -0.0051251100000000, 0.0000041100000000 ] - [ -0.0015204600000000, 0.0049364400000000, -0.0001165600000000 ] - [ -0.0015797400000000, 0.0049279400000000, -0.0001716000000000 ] - [ -0.0015817900000000, -0.0048991900000000, 0.0001284000000000 ] - [ -0.0015848700000000, -0.0048975900000000, 0.0000718300000000 ] - [ -0.0013411600000000, -0.0050303600000000, -0.0001291400000000 ] - [ -0.0016016000000000, -0.0047984400000000, -0.0000513300000000 ] - [ -0.0015954900000000, 0.0049407100000000, 0.0001883800000000 ] - [ -0.0015772200000000, 0.0049555000000000, 0.0001320100000000 ] - [ 0.0015227800000000, -0.0049383900000000, 0.0000865800000000 ] - [ 0.0016837100000000, -0.0052754000000000, 0.0003269400000000 ] - [ 0.0015392200000000, 0.0047436400000000, -0.0000336200000000 ] - [ 0.0015383400000000, 0.0049835400000000, -0.0001418400000000 ] - [ 0.0000133100000000, -0.0040018400000000, 0.0034806200000000 ] - [ -0.0005701300000000, -0.0031807200000000, 0.0024412500000000 ] - [ -0.0003311200000000, 0.0036117500000000, -0.0029124600000000 ] - [ 0.0000513700000000, 0.0031383200000000, -0.0025646900000000 ] - [ -0.0002077600000000, -0.0030944400000000, -0.0024574700000000 ] - [ 0.0001566800000000, -0.0032818900000000, -0.0025356700000000 ] - [ 0.0001740500000000, 0.0031622200000000, 0.0023838900000000 ] - [ -0.0001146100000000, 0.0033705200000000, 0.0025955100000000 ] - [ -0.0002557500000000, 0.0031384900000000, -0.0026169300000000 ] - [ 0.0002500900000000, 0.0033044500000000, -0.0025728800000000 ] - [ 0.0001558100000000, -0.0030215800000000, 0.0026567900000000 ] - [ -0.0000740400000000, -0.0033082000000000, 0.0025555900000000 ] - [ 0.0001770000000000, 0.0032472000000000, 0.0023328700000000 ] - [ -0.0001303100000000, 0.0032599100000000, 0.0025496700000000 ] - [ -0.0001664100000000, -0.0034434700000000, -0.0023998600000000 ] - [ 0.0003387200000000, -0.0031675200000000, -0.0033648300000000 ] - [ -0.0004904600000000, -0.0000112400000000, 0.0009994100000000 ] - [ 0.0006688300000000, -0.0001875600000000, 0.0011921900000000 ] - [ 0.0005126200000000, -0.0001352700000000, -0.0010074600000000 ] - [ -0.0003879500000000, 0.0001772300000000, -0.0005778700000000 ] - [ 0.0001539800000000, -0.0001972900000000, -0.0010293400000000 ] - [ -0.0000080000000000, -0.0001174500000000, -0.0011769500000000 ] - [ 0.0000732600000000, 0.0002121800000000, 0.0010281700000000 ] - [ 0.0000843300000000, 0.0001111300000000, 0.0010118700000000 ] - [ 0.0002247200000000, 0.0003401800000000, -0.0010693900000000 ] - [ -0.0000222100000000, 0.0001934900000000, -0.0010590400000000 ] - [ -0.0000840600000000, -0.0004381700000000, 0.0012555700000000 ] - [ 0.0004355100000000, 0.0007404900000000, 0.0012049700000000 ] - [ -0.0002956900000000, 0.0001409900000000, 0.0008920200000000 ] - [ 0.0001012300000000, 0.0002765400000000, 0.0011347000000000 ] - [ 0.0000513300000000, -0.0001684700000000, -0.0009012800000000 ] - [ -0.0002183400000000, -0.0002098700000000, -0.0010475000000000 ] - [ 0.0011858400000000, 0.0043976900000000, 0.0035896300000000 ] - [ 0.0006838600000000, 0.0036487500000000, 0.0033145600000000 ] - [ 0.0005084600000000, -0.0040992600000000, -0.0035324300000000 ] - [ 0.0032160200000000, -0.0041354100000000, -0.0066395100000000 ] - [ -0.0009861600000000, 0.0041872300000000, -0.0033998800000000 ] - [ -0.0008408900000000, 0.0042501400000000, -0.0034443700000000 ] - [ -0.0008519700000000, -0.0041378900000000, 0.0033572300000000 ] - [ -0.0010003800000000, -0.0041396800000000, 0.0033822400000000 ] - [ -0.0009787000000000, -0.0042253400000000, -0.0034277400000000 ] - [ -0.0008950400000000, -0.0041284900000000, -0.0033948500000000 ] - [ -0.0008048200000000, 0.0040746900000000, 0.0034801200000000 ] - [ -0.0010383900000000, 0.0043395300000000, 0.0034259500000000 ] - [ 0.0010150600000000, -0.0041720900000000, 0.0030836800000000 ] - [ 0.0007695500000000, -0.0041721700000000, 0.0034371100000000 ] - [ 0.0007119600000000, 0.0040895100000000, -0.0032722200000000 ] - [ 0.0011936100000000, 0.0041653000000000, -0.0032702500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001141600000000, -0.0001290400000000, -0.0034270400000000 ] - [ 0.0006003900000000, -0.0013279300000000, -0.0042384800000000 ] - [ 0.0013988300000000, 0.0014124000000000, 0.0039660400000000 ] - [ 0.0003747000000000, 0.0011897900000000, 0.0041097100000000 ] - [ -0.0006045700000000, -0.0012121600000000, 0.0041388100000000 ] - [ -0.0007300000000000, -0.0009631500000000, 0.0038419800000000 ] - [ -0.0008178800000000, 0.0013145200000000, -0.0041859900000000 ] - [ -0.0005210100000000, 0.0012078900000000, -0.0041113500000000 ] - [ -0.0005537800000000, 0.0012241300000000, 0.0039958800000000 ] - [ -0.0006882200000000, 0.0012105800000000, 0.0040770600000000 ] - [ -0.0010835600000000, -0.0008420000000000, -0.0041871900000000 ] - [ -0.0001424100000000, -0.0015101100000000, -0.0039578900000000 ] - [ 0.0002269200000000, 0.0010092400000000, -0.0048841200000000 ] - [ 0.0004659500000000, 0.0016019400000000, -0.0038137000000000 ] - [ 0.0010277800000000, -0.0011027600000000, 0.0042523100000000 ] - [ 0.0004231900000000, -0.0012494100000000, 0.0040775100000000 ] - [ 0.0769399000000000, -0.0371089800000000, 0.0201588900000000 ] - [ 0.0072751900000000, -0.0096939500000000, -0.0003584200000000 ] - [ 0.0066400400000000, 0.0099537100000000, 0.0002502700000000 ] - [ 0.0066569900000000, 0.0090542900000000, 0.0008490900000000 ] - [ -0.0075556600000000, -0.0096183300000000, 0.0004426800000000 ] - [ -0.0074423400000000, -0.0096525300000000, 0.0003900100000000 ] - [ -0.0075379000000000, 0.0096622300000000, -0.0004332500000000 ] - [ -0.0075264400000000, 0.0096602800000000, -0.0004048700000000 ] - [ -0.0076422300000000, 0.0096560600000000, 0.0004273900000000 ] - [ -0.0072917900000000, 0.0096951900000000, 0.0004822800000000 ] - [ -0.0075347900000000, -0.0096694700000000, -0.0004160900000000 ] - [ -0.0075338200000000, -0.0095823500000000, -0.0003951100000000 ] - [ 0.0077584300000000, 0.0097013600000000, -0.0005922600000000 ] - [ 0.0074038500000000, 0.0096546800000000, -0.0003754000000000 ] - [ 0.0074922300000000, -0.0096459300000000, 0.0003268000000000 ] - [ 0.0074915200000000, -0.0096688200000000, 0.0003361400000000 ] - [ 0.0001523400000000, 0.0072255100000000, 0.0012367300000000 ] - [ -0.0000424500000000, 0.0064724600000000, 0.0010158800000000 ] - [ -0.0006509900000000, -0.0067182500000000, -0.0007656400000000 ] - [ -0.0002482900000000, -0.0046574300000000, 0.0009251800000000 ] - [ -0.0000972100000000, 0.0065437500000000, -0.0010094700000000 ] - [ -0.0000388700000000, 0.0066491300000000, -0.0010747500000000 ] - [ -0.0000276000000000, -0.0065562100000000, 0.0009818000000000 ] - [ -0.0000765400000000, -0.0065609300000000, 0.0009795700000000 ] - [ -0.0001092000000000, -0.0064950300000000, -0.0009669800000000 ] - [ -0.0000378200000000, -0.0066290800000000, -0.0009139600000000 ] - [ -0.0000011600000000, 0.0063151300000000, 0.0009897300000000 ] - [ -0.0001729300000000, 0.0067893500000000, 0.0011596400000000 ] - [ 0.0001218300000000, -0.0067353900000000, 0.0011058800000000 ] - [ -0.0000132900000000, -0.0065367100000000, 0.0009451000000000 ] - [ 0.0000534600000000, 0.0065714000000000, -0.0009766100000000 ] - [ 0.0000304000000000, 0.0061839500000000, -0.0007753300000000 ] - [ -0.0036306700000000, 0.0005481600000000, 0.0021483300000000 ] - [ -0.0036431700000000, -0.0006338300000000, -0.0011832500000000 ] - [ -0.0032664500000000, -0.0007220300000000, -0.0030213400000000 ] - [ -0.0031387000000000, -0.0008535600000000, -0.0019635100000000 ] - [ 0.0030780100000000, 0.0008117300000000, -0.0019444400000000 ] - [ 0.0030236400000000, 0.0008758700000000, -0.0019893000000000 ] - [ 0.0030403200000000, -0.0008015900000000, 0.0019423700000000 ] - [ 0.0030718400000000, -0.0007447900000000, 0.0019561200000000 ] - [ 0.0030993500000000, -0.0007953200000000, -0.0020459700000000 ] - [ 0.0030429200000000, -0.0007508500000000, -0.0019142100000000 ] - [ 0.0030075400000000, 0.0008320600000000, 0.0020219700000000 ] - [ 0.0031032700000000, 0.0009033500000000, 0.0019094200000000 ] - [ -0.0031084400000000, -0.0007994900000000, 0.0019065300000000 ] - [ -0.0029772200000000, -0.0013150100000000, 0.0024622500000000 ] - [ -0.0029729800000000, 0.0006361000000000, -0.0017873000000000 ] - [ -0.0031327100000000, 0.0007292100000000, -0.0020439500000000 ] - [ -0.0069126700000000, 0.0015404200000000, -0.0061756000000000 ] - [ -0.0128888200000000, 0.0074003000000000, -0.0109152100000000 ] - [ -0.0056150400000000, -0.0015114900000000, 0.0061313900000000 ] - [ -0.0064366400000000, -0.0019035200000000, 0.0064892200000000 ] - [ 0.0062054500000000, 0.0019128900000000, 0.0065182500000000 ] - [ 0.0061347100000000, 0.0018496300000000, 0.0064482300000000 ] - [ 0.0061050300000000, -0.0018766300000000, -0.0065068000000000 ] - [ 0.0062597300000000, -0.0018499900000000, -0.0063732500000000 ] - [ 0.0061746100000000, -0.0027575000000000, 0.0063653400000000 ] - [ 0.0061136100000000, -0.0018106900000000, 0.0064723800000000 ] - [ 0.0060948100000000, 0.0019283000000000, -0.0064638000000000 ] - [ 0.0063154700000000, 0.0016352200000000, -0.0064558900000000 ] - [ -0.0061863000000000, -0.0018572000000000, -0.0065325700000000 ] - [ -0.0062272700000000, -0.0018863500000000, -0.0065330100000000 ] - [ -0.0059953400000000, 0.0019143000000000, 0.0065514900000000 ] - [ -0.0063185700000000, 0.0018476400000000, 0.0062403200000000 ] - [ 0.0016974800000000, 0.0046972900000000, 0.0003584400000000 ] - [ -0.0534692700000000, 0.0269200200000000, -0.0175646100000000 ] - [ 0.0013244200000000, -0.0054350900000000, 0.0000370100000000 ] - [ 0.0020025400000000, -0.0047287400000000, -0.0002723500000000 ] - [ -0.0016259300000000, 0.0049176500000000, -0.0001529700000000 ] - [ -0.0015665400000000, 0.0049270000000000, -0.0000985700000000 ] - [ -0.0015671600000000, -0.0049561400000000, 0.0001409500000000 ] - [ -0.0015643800000000, -0.0049576100000000, 0.0001983000000000 ] - [ -0.0018077900000000, -0.0048230600000000, -0.0001432100000000 ] - [ -0.0015421800000000, -0.0050545300000000, -0.0002166600000000 ] - [ -0.0015532300000000, 0.0049121600000000, 0.0000805400000000 ] - [ -0.0015717300000000, 0.0048974400000000, 0.0001371500000000 ] - [ 0.0016239700000000, -0.0049163100000000, 0.0001827200000000 ] - [ 0.0014626600000000, -0.0045811700000000, -0.0000581000000000 ] - [ 0.0016098300000000, 0.0051126600000000, -0.0002360300000000 ] - [ 0.0016109700000000, 0.0048706900000000, -0.0001276800000000 ] - [ -0.0000467100000000, -0.0025707700000000, 0.0016436800000000 ] - [ 0.0005425600000000, -0.0033814400000000, 0.0026727900000000 ] - [ 0.0003124100000000, 0.0029487600000000, -0.0022018000000000 ] - [ -0.0000730100000000, 0.0034261700000000, -0.0025546500000000 ] - [ 0.0002321900000000, -0.0034720400000000, -0.0026614300000000 ] - [ -0.0001359300000000, -0.0032818400000000, -0.0025811700000000 ] - [ -0.0001535400000000, 0.0034037200000000, 0.0027356100000000 ] - [ 0.0001375900000000, 0.0031931600000000, 0.0025216800000000 ] - [ 0.0002804500000000, 0.0034268000000000, -0.0025005700000000 ] - [ -0.0002311300000000, 0.0032585100000000, -0.0025494800000000 ] - [ -0.0001358000000000, -0.0035450600000000, 0.0024602900000000 ] - [ 0.0000970100000000, -0.0032542700000000, 0.0025622400000000 ] - [ -0.0002001200000000, 0.0033153500000000, 0.0027848200000000 ] - [ 0.0001093000000000, 0.0033038400000000, 0.0025675500000000 ] - [ 0.0001432800000000, -0.0031179300000000, -0.0027189700000000 ] - [ -0.0003543400000000, -0.0033998300000000, -0.0017547600000000 ] - [ 0.0003315700000000, -0.0003385300000000, 0.0011111500000000 ] - [ -0.0008335700000000, -0.0001405700000000, 0.0009183800000000 ] - [ -0.0007036800000000, 0.0004709500000000, -0.0011240700000000 ] - [ 0.0002331200000000, 0.0001712100000000, -0.0015339200000000 ] - [ 0.0000095900000000, -0.0001509900000000, -0.0010791000000000 ] - [ 0.0001722700000000, -0.0002304700000000, -0.0009333600000000 ] - [ 0.0000908900000000, 0.0001351700000000, 0.0010820600000000 ] - [ 0.0000800100000000, 0.0002360700000000, 0.0010981200000000 ] - [ -0.0000624200000000, 0.0000064900000000, -0.0010404500000000 ] - [ 0.0001870200000000, 0.0001543400000000, -0.0010512700000000 ] - [ 0.0002471600000000, 0.0000929900000000, 0.0008525300000000 ] - [ -0.0002658200000000, -0.0010890700000000, 0.0009096600000000 ] - [ 0.0001338800000000, 0.0002070200000000, 0.0012195400000000 ] - [ -0.0002667100000000, 0.0000716200000000, 0.0009761700000000 ] - [ -0.0002167300000000, -0.0001793800000000, -0.0012099500000000 ] - [ 0.0000550400000000, -0.0001374700000000, -0.0010616000000000 ] - [ 0.0006473100000000, 0.0039460200000000, 0.0032243400000000 ] - [ 0.0011750700000000, 0.0046874600000000, 0.0034874700000000 ] - [ 0.0013469600000000, -0.0042360600000000, -0.0032686300000000 ] - [ -0.0013675900000000, -0.0041927800000000, -0.0002323800000000 ] - [ -0.0008655400000000, 0.0041467700000000, -0.0034018100000000 ] - [ -0.0010089200000000, 0.0040841100000000, -0.0033581500000000 ] - [ -0.0009992800000000, -0.0041973200000000, 0.0034453000000000 ] - [ -0.0008496500000000, -0.0041953800000000, 0.0034206800000000 ] - [ -0.0008721700000000, -0.0041086400000000, -0.0033746600000000 ] - [ -0.0009556100000000, -0.0042066900000000, -0.0034081600000000 ] - [ -0.0010469900000000, 0.0042582300000000, 0.0033218100000000 ] - [ -0.0008117600000000, 0.0039949600000000, 0.0033767800000000 ] - [ 0.0008357600000000, -0.0041626400000000, 0.0037217000000000 ] - [ 0.0010823300000000, -0.0041616200000000, 0.0033650300000000 ] - [ 0.0011409700000000, 0.0042459400000000, -0.0035317900000000 ] - [ 0.0006532900000000, 0.0041744900000000, -0.0035249100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002360800000000, -0.0006746900000000, -0.0037394500000000 ] - [ 0.0010759300000000, -0.0012309600000000, -0.0034595100000000 ] - [ 0.0004407800000000, 0.0010097100000000, 0.0039905800000000 ] - [ 0.0006380500000000, 0.0011792400000000, 0.0041179700000000 ] - [ -0.0002154900000000, -0.0006947700000000, 0.0038473700000000 ] - [ -0.0006186000000000, -0.0011377200000000, 0.0040354900000000 ] - [ -0.0006489100000000, 0.0012333600000000, -0.0041014200000000 ] - [ -0.0006252300000000, 0.0012687100000000, -0.0041760000000000 ] - [ -0.0006643200000000, 0.0012451300000000, 0.0040419400000000 ] - [ -0.0005975900000000, 0.0012484800000000, 0.0040505300000000 ] - [ -0.0007722900000000, -0.0009630000000000, -0.0041730700000000 ] - [ -0.0009564800000000, -0.0007924600000000, -0.0041618400000000 ] - [ 0.0008153600000000, 0.0012638700000000, -0.0036935800000000 ] - [ 0.0007559300000000, 0.0010337900000000, -0.0041673300000000 ] - [ 0.0006359100000000, -0.0011625300000000, 0.0044050400000000 ] - [ 0.0006440800000000, -0.0012305300000000, 0.0041138000000000 ] - [ 0.0354002600000000, -0.0355906900000000, 0.0049860500000000 ] - [ 0.0075567700000000, -0.0097521500000000, -0.0003520100000000 ] - [ 0.0069049100000000, 0.0096788100000000, 0.0002851800000000 ] - [ 0.0078109200000000, 0.0096771000000000, 0.0002677700000000 ] - [ -0.0074788200000000, -0.0096057300000000, 0.0004266200000000 ] - [ -0.0075126700000000, -0.0096239300000000, 0.0004371900000000 ] - [ -0.0075246800000000, 0.0096647800000000, -0.0004432600000000 ] - [ -0.0075213200000000, 0.0096653800000000, -0.0004147800000000 ] - [ -0.0075166800000000, 0.0096953300000000, 0.0004131000000000 ] - [ -0.0075571200000000, 0.0097216900000000, 0.0004123100000000 ] - [ -0.0075318100000000, -0.0096109000000000, -0.0004175100000000 ] - [ -0.0074433200000000, -0.0095899800000000, -0.0004432700000000 ] - [ 0.0075642500000000, 0.0096089000000000, -0.0005524000000000 ] - [ 0.0075171400000000, 0.0096328600000000, -0.0004063500000000 ] - [ 0.0075302800000000, -0.0096793100000000, 0.0003670600000000 ] - [ 0.0075055600000000, -0.0096785100000000, 0.0003485200000000 ] - [ -0.0001166500000000, 0.0069650100000000, 0.0011465500000000 ] - [ 0.0000502100000000, 0.0065011300000000, 0.0009781800000000 ] - [ 0.0004186400000000, -0.0065332600000000, -0.0011504600000000 ] - [ -0.0034768100000000, -0.0044194200000000, -0.0008041600000000 ] - [ -0.0000595600000000, 0.0065811600000000, -0.0010239800000000 ] - [ -0.0000765200000000, 0.0066199900000000, -0.0010470700000000 ] - [ -0.0000501300000000, -0.0065096900000000, 0.0009669800000000 ] - [ -0.0000514400000000, -0.0065286500000000, 0.0009922100000000 ] - [ -0.0000721800000000, -0.0064927700000000, -0.0009964300000000 ] - [ 0.0000366000000000, -0.0061970600000000, -0.0012019600000000 ] - [ -0.0000347700000000, 0.0068572200000000, 0.0010760700000000 ] - [ -0.0000732800000000, 0.0066078600000000, 0.0010361400000000 ] - [ 0.0000449200000000, -0.0066926000000000, 0.0010618600000000 ] - [ 0.0000786100000000, -0.0065909300000000, 0.0009873000000000 ] - [ 0.0000425300000000, 0.0065378200000000, -0.0009596600000000 ] - [ 0.0000231300000000, 0.0064747500000000, -0.0010498600000000 ] - [ -0.0034245900000000, 0.0005688600000000, 0.0019955100000000 ] - [ -0.0003658000000000, -0.0014451500000000, 0.0029475900000000 ] - [ -0.0033543000000000, -0.0009708000000000, -0.0026286700000000 ] - [ -0.0030428200000000, -0.0008612000000000, -0.0019365400000000 ] - [ 0.0030370100000000, 0.0008997000000000, -0.0019753000000000 ] - [ 0.0030385900000000, 0.0008690100000000, -0.0019717500000000 ] - [ 0.0030617400000000, -0.0007675600000000, 0.0019647700000000 ] - [ 0.0030672200000000, -0.0007529400000000, 0.0019288600000000 ] - [ 0.0030504700000000, -0.0007111500000000, -0.0019368700000000 ] - [ 0.0030860200000000, -0.0007459900000000, -0.0019476800000000 ] - [ 0.0030405800000000, 0.0009014800000000, 0.0019786500000000 ] - [ 0.0030457100000000, 0.0009282800000000, 0.0019975100000000 ] - [ -0.0030602800000000, -0.0008461100000000, 0.0019769400000000 ] - [ -0.0030685300000000, -0.0008234400000000, 0.0019911700000000 ] - [ -0.0030204400000000, 0.0005789800000000, -0.0019424100000000 ] - [ -0.0030765800000000, 0.0007189800000000, -0.0019909400000000 ] - [ -0.0059071800000000, 0.0017442500000000, -0.0064514500000000 ] - [ -0.0101561000000000, 0.0001689900000000, -0.0082374900000000 ] - [ -0.0060029000000000, -0.0010750500000000, 0.0057109900000000 ] - [ -0.0061614500000000, -0.0018389500000000, 0.0064343800000000 ] - [ 0.0061761900000000, 0.0019121700000000, 0.0064986100000000 ] - [ 0.0061976800000000, 0.0018989500000000, 0.0064890400000000 ] - [ 0.0061778700000000, -0.0018575800000000, -0.0064494100000000 ] - [ 0.0061615900000000, -0.0018512700000000, -0.0064613300000000 ] - [ 0.0060906300000000, -0.0017129900000000, 0.0064872900000000 ] - [ 0.0061510000000000, -0.0018346600000000, 0.0064720900000000 ] - [ 0.0061830000000000, 0.0019142900000000, -0.0064693000000000 ] - [ 0.0060239700000000, 0.0026485100000000, -0.0063507500000000 ] - [ -0.0061926200000000, -0.0018747800000000, -0.0064800500000000 ] - [ -0.0061668600000000, -0.0018694100000000, -0.0064730200000000 ] - [ -0.0061839500000000, 0.0017828700000000, 0.0059308200000000 ] - [ -0.0061805400000000, 0.0018256400000000, 0.0063314100000000 ] - [ 0.0014918100000000, 0.0050941200000000, 0.0002280900000000 ] - [ -0.0229007300000000, 0.0287951200000000, -0.0034991200000000 ] - [ 0.0018162100000000, -0.0054088200000000, 0.0003191200000000 ] - [ 0.0014876300000000, -0.0050350300000000, -0.0000317100000000 ] - [ -0.0016065600000000, 0.0049010000000000, -0.0001041900000000 ] - [ -0.0016170000000000, 0.0049030900000000, -0.0001336600000000 ] - [ -0.0015708500000000, -0.0049409400000000, 0.0001510400000000 ] - [ -0.0015648900000000, -0.0049721400000000, 0.0001776100000000 ] - [ -0.0014689900000000, -0.0049763300000000, -0.0002412200000000 ] - [ -0.0015509500000000, -0.0049576000000000, -0.0001801000000000 ] - [ -0.0015998800000000, 0.0048941900000000, 0.0001046000000000 ] - [ -0.0017262200000000, 0.0047707100000000, 0.0001041300000000 ] - [ 0.0015956300000000, -0.0048999300000000, 0.0001208900000000 ] - [ 0.0015987300000000, -0.0049378500000000, 0.0001723100000000 ] - [ 0.0015204100000000, 0.0050599700000000, -0.0001615500000000 ] - [ 0.0015412800000000, 0.0049534200000000, -0.0001411200000000 ] - [ 0.0010225600000000, -0.0027697400000000, 0.0014835700000000 ] - [ 0.0000862800000000, -0.0033932600000000, 0.0026800500000000 ] - [ 0.0001149600000000, 0.0032242000000000, -0.0024573800000000 ] - [ -0.0001252600000000, 0.0032668600000000, -0.0024129300000000 ] - [ 0.0000880900000000, -0.0034181000000000, -0.0026241100000000 ] - [ 0.0000024000000000, -0.0034481100000000, -0.0027610400000000 ] - [ 0.0000887000000000, 0.0032556200000000, 0.0024963900000000 ] - [ -0.0000240100000000, 0.0032979900000000, 0.0025497500000000 ] - [ -0.0000459400000000, 0.0032159100000000, -0.0025896000000000 ] - [ 0.0000347400000000, 0.0033421300000000, -0.0025424100000000 ] - [ 0.0000829300000000, -0.0035028000000000, 0.0024726500000000 ] - [ -0.0000995400000000, -0.0034017600000000, 0.0025396400000000 ] - [ 0.0000215300000000, 0.0032728800000000, 0.0027464500000000 ] - [ -0.0000200500000000, 0.0032895300000000, 0.0025827300000000 ] - [ -0.0000819200000000, -0.0031287800000000, -0.0024521000000000 ] - [ -0.0000232500000000, -0.0032222000000000, -0.0022596600000000 ] - [ 0.0000478600000000, -0.0001934900000000, 0.0010873300000000 ] - [ -0.0001600400000000, -0.0007829700000000, 0.0004100900000000 ] - [ 0.0007569100000000, 0.0012535500000000, -0.0003889000000000 ] - [ -0.0000876800000000, 0.0002895600000000, -0.0012639900000000 ] - [ 0.0000999400000000, -0.0002594300000000, -0.0009218300000000 ] - [ 0.0000652300000000, -0.0002197400000000, -0.0009938200000000 ] - [ 0.0000951400000000, 0.0001357400000000, 0.0010613900000000 ] - [ 0.0000708500000000, 0.0001462200000000, 0.0010809800000000 ] - [ 0.0001768700000000, -0.0000794900000000, -0.0009364100000000 ] - [ 0.0000674000000000, 0.0001191100000000, -0.0010312600000000 ] - [ 0.0000199000000000, -0.0002802100000000, 0.0010206500000000 ] - [ 0.0000670700000000, -0.0004888500000000, 0.0009844700000000 ] - [ -0.0001194300000000, 0.0002106300000000, 0.0010339500000000 ] - [ -0.0000738500000000, 0.0001889100000000, 0.0011470000000000 ] - [ -0.0000842200000000, -0.0001368200000000, -0.0011836900000000 ] - [ -0.0001158000000000, -0.0001225900000000, -0.0011553300000000 ] - [ 0.0008674100000000, 0.0044016100000000, 0.0034406800000000 ] - [ 0.0007611500000000, 0.0045262600000000, 0.0033661200000000 ] - [ 0.0008878100000000, -0.0039890300000000, -0.0034300700000000 ] - [ 0.0009462600000000, -0.0037001700000000, -0.0029120300000000 ] - [ -0.0009441000000000, 0.0040394000000000, -0.0033124300000000 ] - [ -0.0009005600000000, 0.0040465600000000, -0.0033612900000000 ] - [ -0.0009115000000000, -0.0042337300000000, 0.0034203700000000 ] - [ -0.0009286000000000, -0.0042133600000000, 0.0034071700000000 ] - [ -0.0009158300000000, -0.0042634900000000, -0.0033870300000000 ] - [ -0.0009638900000000, -0.0043051600000000, -0.0033268400000000 ] - [ -0.0008759600000000, 0.0038374500000000, 0.0033690200000000 ] - [ -0.0009518700000000, 0.0040289100000000, 0.0033790200000000 ] - [ 0.0009810600000000, -0.0040499900000000, 0.0034646500000000 ] - [ 0.0009106800000000, -0.0041324800000000, 0.0034415500000000 ] - [ 0.0009765200000000, 0.0042681500000000, -0.0034774400000000 ] - [ 0.0009129500000000, 0.0043238200000000, -0.0036583300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010325200000000, -0.0017178900000000, -0.0044287700000000 ] - [ 0.0002026200000000, -0.0011649500000000, -0.0047003600000000 ] - [ 0.0008289900000000, 0.0013895000000000, 0.0041854800000000 ] - [ 0.0006332700000000, 0.0012174700000000, 0.0040529900000000 ] - [ -0.0010566800000000, -0.0017025000000000, 0.0043233500000000 ] - [ -0.0006522200000000, -0.0012597000000000, 0.0041351600000000 ] - [ -0.0006220600000000, 0.0011624800000000, -0.0040692400000000 ] - [ -0.0006463900000000, 0.0011282700000000, -0.0039963600000000 ] - [ -0.0006074600000000, 0.0011518400000000, 0.0041286700000000 ] - [ -0.0006736900000000, 0.0011483100000000, 0.0041201200000000 ] - [ -0.0004989600000000, -0.0014344100000000, -0.0039978900000000 ] - [ -0.0003137700000000, -0.0016070500000000, -0.0040082900000000 ] - [ 0.0004588100000000, 0.0011334800000000, -0.0044721500000000 ] - [ 0.0005122800000000, 0.0013674900000000, -0.0040006300000000 ] - [ 0.0006339700000000, -0.0012334500000000, 0.0037697200000000 ] - [ 0.0006276000000000, -0.0011669900000000, 0.0040577500000000 ] - [ -0.0209799400000000, 0.0163991000000000, -0.0059907700000000 ] - [ 0.0074786800000000, -0.0095599500000000, -0.0004732700000000 ] - [ 0.0081155700000000, 0.0096360200000000, 0.0005376200000000 ] - [ 0.0072242000000000, 0.0096345900000000, 0.0005552300000000 ] - [ -0.0075523300000000, -0.0097038500000000, 0.0003998200000000 ] - [ -0.0075199500000000, -0.0096869300000000, 0.0003888000000000 ] - [ -0.0075117000000000, 0.0096483300000000, -0.0003803300000000 ] - [ -0.0075124700000000, 0.0096465300000000, -0.0004094600000000 ] - [ -0.0075158200000000, 0.0096159500000000, 0.0004121500000000 ] - [ -0.0074775600000000, 0.0095910300000000, 0.0004116400000000 ] - [ -0.0075042700000000, -0.0097010900000000, -0.0004075700000000 ] - [ -0.0075891800000000, -0.0097209400000000, -0.0003825800000000 ] - [ 0.0074718700000000, 0.0097040000000000, -0.0002707400000000 ] - [ 0.0075187200000000, 0.0096797000000000, -0.0004171500000000 ] - [ 0.0075031400000000, -0.0096324900000000, 0.0004585200000000 ] - [ 0.0075266800000000, -0.0096325700000000, 0.0004777400000000 ] - [ 0.0002235600000000, 0.0061652600000000, 0.0008359100000000 ] - [ 0.0000620400000000, 0.0066199000000000, 0.0010016400000000 ] - [ -0.0003009900000000, -0.0065875300000000, -0.0008327600000000 ] - [ 0.0036769700000000, -0.0087556100000000, -0.0011958000000000 ] - [ -0.0000525700000000, 0.0065400600000000, -0.0009562700000000 ] - [ -0.0000357700000000, 0.0065031300000000, -0.0009349400000000 ] - [ -0.0000622700000000, -0.0066134100000000, 0.0010166800000000 ] - [ -0.0000608800000000, -0.0065949600000000, 0.0009923500000000 ] - [ -0.0000400200000000, -0.0066278500000000, -0.0009852300000000 ] - [ -0.0001472200000000, -0.0069203100000000, -0.0007851700000000 ] - [ -0.0000795000000000, 0.0062572500000000, 0.0009032700000000 ] - [ -0.0000389100000000, 0.0065161600000000, 0.0009462400000000 ] - [ 0.0000671200000000, -0.0064305200000000, 0.0009220800000000 ] - [ 0.0000337700000000, -0.0065319600000000, 0.0009968000000000 ] - [ 0.0000694600000000, 0.0065834100000000, -0.0010200400000000 ] - [ 0.0000886600000000, 0.0066434300000000, -0.0009259000000000 ] - [ -0.0026962800000000, 0.0010353000000000, 0.0019430700000000 ] - [ -0.0057830300000000, 0.0030570900000000, 0.0009970900000000 ] - [ -0.0027673900000000, -0.0006397600000000, -0.0013250900000000 ] - [ -0.0030759300000000, -0.0007452800000000, -0.0020033600000000 ] - [ 0.0030807200000000, 0.0007091800000000, -0.0019661500000000 ] - [ 0.0030794900000000, 0.0007409200000000, -0.0019709700000000 ] - [ 0.0030568400000000, -0.0008374500000000, 0.0019747500000000 ] - [ 0.0030511800000000, -0.0008536900000000, 0.0020127900000000 ] - [ 0.0030673700000000, -0.0008957200000000, -0.0020047900000000 ] - [ 0.0030324800000000, -0.0008618800000000, -0.0019941900000000 ] - [ 0.0030773200000000, 0.0007051100000000, 0.0019602300000000 ] - [ 0.0030727200000000, 0.0006802100000000, 0.0019441200000000 ] - [ -0.0030579700000000, -0.0007604200000000, 0.0019624600000000 ] - [ -0.0030499300000000, -0.0007899200000000, 0.0019557400000000 ] - [ -0.0030985700000000, 0.0010252600000000, -0.0019962700000000 ] - [ -0.0030416900000000, 0.0008885200000000, -0.0019503500000000 ] - [ -0.0064294800000000, 0.0019895200000000, -0.0064631200000000 ] - [ -0.0021142400000000, 0.0035871800000000, -0.0046489000000000 ] - [ -0.0063304000000000, -0.0026414800000000, 0.0071869800000000 ] - [ -0.0061757700000000, -0.0018934400000000, 0.0064785900000000 ] - [ 0.0061584700000000, 0.0018198200000000, 0.0064134100000000 ] - [ 0.0061361600000000, 0.0018326600000000, 0.0064227000000000 ] - [ 0.0061593200000000, -0.0018752200000000, -0.0064637200000000 ] - [ 0.0061730700000000, -0.0018803300000000, -0.0064499500000000 ] - [ 0.0062462100000000, -0.0020077500000000, 0.0064255000000000 ] - [ 0.0061832900000000, -0.0018959100000000, 0.0064391200000000 ] - [ 0.0061542100000000, 0.0018192500000000, -0.0064439800000000 ] - [ 0.0063081300000000, 0.0010966100000000, -0.0065598700000000 ] - [ -0.0061449000000000, -0.0018577900000000, -0.0064322400000000 ] - [ -0.0061714300000000, -0.0018632200000000, -0.0064403200000000 ] - [ -0.0061521400000000, 0.0019506800000000, 0.0069851000000000 ] - [ -0.0061542300000000, 0.0019062800000000, 0.0065812700000000 ] - [ 0.0016524000000000, 0.0047600100000000, 0.0000430900000000 ] - [ 0.0265971900000000, -0.0190880500000000, 0.0039099500000000 ] - [ 0.0013382800000000, -0.0044464700000000, -0.0005766000000000 ] - [ 0.0016614600000000, -0.0048186800000000, -0.0002370900000000 ] - [ -0.0015403700000000, 0.0049532900000000, -0.0001661800000000 ] - [ -0.0015303600000000, 0.0049511600000000, -0.0001369600000000 ] - [ -0.0015776600000000, -0.0049140600000000, 0.0001184100000000 ] - [ -0.0015842100000000, -0.0048830300000000, 0.0000916200000000 ] - [ -0.0016746300000000, -0.0048776000000000, -0.0000259000000000 ] - [ -0.0015943200000000, -0.0048953500000000, -0.0000903400000000 ] - [ -0.0015490600000000, 0.0049587000000000, 0.0001647200000000 ] - [ -0.0014248600000000, 0.0050805400000000, 0.0001647900000000 ] - [ 0.0015500300000000, -0.0049544200000000, 0.0001475500000000 ] - [ 0.0015457500000000, -0.0049118100000000, 0.0000931400000000 ] - [ 0.0016297000000000, 0.0047961600000000, -0.0001092400000000 ] - [ 0.0016079600000000, 0.0049014900000000, -0.0001293400000000 ] - [ -0.0010486400000000, -0.0038049200000000, 0.0036597200000000 ] - [ -0.0001123600000000, -0.0031683600000000, 0.0024362900000000 ] - [ -0.0001351700000000, 0.0033401800000000, -0.0026596500000000 ] - [ 0.0001030200000000, 0.0032989100000000, -0.0027029300000000 ] - [ -0.0000657400000000, -0.0031471800000000, -0.0024945800000000 ] - [ 0.0000195700000000, -0.0031179100000000, -0.0023603300000000 ] - [ -0.0000671100000000, 0.0033058000000000, 0.0026183000000000 ] - [ 0.0000467200000000, 0.0032644400000000, 0.0025673600000000 ] - [ 0.0000660100000000, 0.0033465100000000, -0.0025286600000000 ] - [ -0.0000124500000000, 0.0032188800000000, -0.0025756700000000 ] - [ -0.0000598100000000, -0.0030628900000000, 0.0026445900000000 ] - [ 0.0001187900000000, -0.0031633100000000, 0.0025779200000000 ] - [ -0.0000440200000000, 0.0032922200000000, 0.0023722100000000 ] - [ -0.0000022100000000, 0.0032746000000000, 0.0025347300000000 ] - [ 0.0000603500000000, -0.0034343900000000, -0.0026648100000000 ] - [ 0.0000007500000000, -0.0033406700000000, -0.0028596000000000 ] - [ -0.0002107200000000, -0.0001543100000000, 0.0010233400000000 ] - [ 0.0000154200000000, 0.0004588300000000, 0.0017053600000000 ] - [ -0.0009478400000000, -0.0009200500000000, -0.0017420800000000 ] - [ -0.0000750800000000, 0.0000577100000000, -0.0008444300000000 ] - [ 0.0000640400000000, -0.0000879400000000, -0.0011893800000000 ] - [ 0.0000983300000000, -0.0001282000000000, -0.0011169100000000 ] - [ 0.0000691000000000, 0.0002118300000000, 0.0010478900000000 ] - [ 0.0000930500000000, 0.0002019600000000, 0.0010287400000000 ] - [ -0.0000116400000000, 0.0004254200000000, -0.0011713600000000 ] - [ 0.0000957400000000, 0.0002284200000000, -0.0010778700000000 ] - [ 0.0001439900000000, -0.0000690500000000, 0.0010908900000000 ] - [ 0.0000967300000000, 0.0001400100000000, 0.0011264200000000 ] - [ -0.0000452100000000, 0.0001374200000000, 0.0010745300000000 ] - [ -0.0000903600000000, 0.0001583100000000, 0.0009596400000000 ] - [ -0.0000796100000000, -0.0002108000000000, -0.0009286800000000 ] - [ -0.0000488500000000, -0.0002248000000000, -0.0009575000000000 ] - [ 0.0009788400000000, 0.0039340600000000, 0.0033637400000000 ] - [ 0.0010870700000000, 0.0038094800000000, 0.0034372700000000 ] - [ 0.0009620800000000, -0.0043436400000000, -0.0033718600000000 ] - [ 0.0008917900000000, -0.0046293300000000, -0.0038746100000000 ] - [ -0.0009067300000000, 0.0042952900000000, -0.0034907900000000 ] - [ -0.0009511300000000, 0.0042877800000000, -0.0034427700000000 ] - [ -0.0009392200000000, -0.0041016200000000, 0.0033815500000000 ] - [ -0.0009224800000000, -0.0041216700000000, 0.0033950500000000 ] - [ -0.0009354300000000, -0.0040726300000000, -0.0034148300000000 ] - [ -0.0008876100000000, -0.0040311500000000, -0.0034739900000000 ] - [ -0.0009747300000000, 0.0044956600000000, 0.0034342600000000 ] - [ -0.0008994800000000, 0.0043051200000000, 0.0034239800000000 ] - [ 0.0008696400000000, -0.0042830700000000, 0.0033363900000000 ] - [ 0.0009417300000000, -0.0042018300000000, 0.0033595600000000 ] - [ 0.0008744200000000, 0.0040675200000000, -0.0033263000000000 ] - [ 0.0009376900000000, 0.0040114000000000, -0.0031494400000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001732900000000, -0.0005464200000000, -0.0036411600000000 ] - [ 0.0006638500000000, -0.0011401000000000, -0.0038809600000000 ] - [ 0.0010193900000000, 0.0019445200000000, 0.0042800000000000 ] - [ 0.0006037800000000, 0.0012256500000000, 0.0040288700000000 ] - [ -0.0013018500000000, -0.0019355200000000, 0.0044535600000000 ] - [ -0.0005875100000000, -0.0012974300000000, 0.0041598400000000 ] - [ -0.0006466000000000, 0.0011220400000000, -0.0040865900000000 ] - [ -0.0006387800000000, 0.0010639300000000, -0.0040829400000000 ] - [ -0.0005810700000000, 0.0010975700000000, 0.0040466500000000 ] - [ -0.0007143300000000, 0.0010693000000000, 0.0040779400000000 ] - [ -0.0005242200000000, -0.0014013200000000, -0.0040315800000000 ] - [ -0.0000728800000000, -0.0018164000000000, -0.0038956100000000 ] - [ 0.0008992200000000, 0.0013328300000000, -0.0036889000000000 ] - [ -0.0000999400000000, 0.0024179100000000, -0.0034765000000000 ] - [ 0.0007193900000000, -0.0011581100000000, 0.0041752000000000 ] - [ 0.0005955400000000, -0.0011773200000000, 0.0041323300000000 ] - [ -0.0138768700000000, -0.0041053200000000, -0.0325354400000000 ] - [ 0.0074625600000000, -0.0095954200000000, -0.0005750700000000 ] - [ 0.0079521800000000, 0.0095134800000000, 0.0001328200000000 ] - [ 0.0073541300000000, 0.0095293400000000, 0.0001348200000000 ] - [ -0.0075459600000000, -0.0096686300000000, 0.0004610300000000 ] - [ -0.0074941200000000, -0.0096796500000000, 0.0004431300000000 ] - [ -0.0075381900000000, 0.0096876000000000, -0.0002991900000000 ] - [ -0.0075092900000000, 0.0096585200000000, -0.0003283900000000 ] - [ -0.0075311200000000, 0.0096559400000000, 0.0003469600000000 ] - [ -0.0075859100000000, 0.0096560500000000, 0.0003352100000000 ] - [ -0.0075214200000000, -0.0096614300000000, -0.0004628200000000 ] - [ -0.0074998200000000, -0.0096863200000000, -0.0004575900000000 ] - [ 0.0076948500000000, 0.0097958100000000, -0.0002809900000000 ] - [ 0.0074808400000000, 0.0096508700000000, -0.0003261400000000 ] - [ 0.0074406700000000, -0.0095911300000000, 0.0005416100000000 ] - [ 0.0074318200000000, -0.0096099400000000, 0.0005411600000000 ] - [ 0.0001984900000000, 0.0063411100000000, 0.0005637900000000 ] - [ 0.0000426800000000, 0.0065864400000000, 0.0008867200000000 ] - [ 0.0006075900000000, -0.0064839300000000, -0.0013049500000000 ] - [ -0.0030747500000000, -0.0053107500000000, -0.0033573600000000 ] - [ -0.0000510100000000, 0.0065597000000000, -0.0008993100000000 ] - [ -0.0000411800000000, 0.0065621200000000, -0.0008526800000000 ] - [ -0.0000400800000000, -0.0066256000000000, 0.0010778500000000 ] - [ -0.0000798500000000, -0.0066005300000000, 0.0010514100000000 ] - [ -0.0000584000000000, -0.0065628200000000, -0.0010652000000000 ] - [ -0.0000344400000000, -0.0065111100000000, -0.0011631000000000 ] - [ -0.0000532000000000, 0.0065147200000000, 0.0008307300000000 ] - [ 0.0000364900000000, 0.0064079600000000, 0.0007962100000000 ] - [ 0.0001081200000000, -0.0065950300000000, 0.0012131400000000 ] - [ 0.0000489300000000, -0.0065043400000000, 0.0010978600000000 ] - [ 0.0000463700000000, 0.0065552700000000, -0.0009068400000000 ] - [ 0.0000243100000000, 0.0059886600000000, -0.0002174800000000 ] - [ -0.0034235400000000, 0.0007536600000000, 0.0019925100000000 ] - [ 0.0021431400000000, 0.0000075900000000, 0.0055767100000000 ] - [ -0.0027113800000000, -0.0009761200000000, -0.0014341000000000 ] - [ -0.0031684900000000, -0.0008238000000000, -0.0020486600000000 ] - [ 0.0030672800000000, 0.0007292500000000, -0.0019216200000000 ] - [ 0.0030520300000000, 0.0007802900000000, -0.0019322700000000 ] - [ 0.0030854400000000, -0.0007900800000000, 0.0020007100000000 ] - [ 0.0030839700000000, -0.0008493400000000, 0.0019715200000000 ] - [ 0.0030434000000000, -0.0008606800000000, -0.0020354100000000 ] - [ 0.0030542900000000, -0.0008074600000000, -0.0020523500000000 ] - [ 0.0030559700000000, 0.0007583700000000, 0.0019264500000000 ] - [ 0.0030504500000000, 0.0007042900000000, 0.0019586700000000 ] - [ -0.0030518900000000, -0.0008283300000000, 0.0020109200000000 ] - [ -0.0030024400000000, -0.0020841200000000, 0.0034029800000000 ] - [ -0.0030451100000000, 0.0009440200000000, -0.0019235300000000 ] - [ -0.0030296600000000, 0.0008404100000000, -0.0018790700000000 ] - [ -0.0064400000000000, 0.0018580000000000, -0.0065475500000000 ] - [ -0.0021353500000000, -0.0004259100000000, -0.0087116300000000 ] - [ -0.0061947900000000, -0.0024686600000000, 0.0067415700000000 ] - [ -0.0061685500000000, -0.0018977100000000, 0.0064262100000000 ] - [ 0.0062062200000000, 0.0018577400000000, 0.0064759200000000 ] - [ 0.0061467700000000, 0.0018343500000000, 0.0064716900000000 ] - [ 0.0061300000000000, -0.0018221000000000, -0.0064170300000000 ] - [ 0.0061249400000000, -0.0017737900000000, -0.0064898300000000 ] - [ 0.0061614400000000, -0.0013470300000000, 0.0064781700000000 ] - [ 0.0061271200000000, -0.0018103600000000, 0.0063947500000000 ] - [ 0.0061692100000000, 0.0018749900000000, -0.0064718100000000 ] - [ 0.0061559700000000, 0.0020546700000000, -0.0063816900000000 ] - [ -0.0061232500000000, -0.0018757800000000, -0.0064140700000000 ] - [ -0.0063174600000000, -0.0019114400000000, -0.0065769300000000 ] - [ -0.0060420700000000, 0.0019763800000000, 0.0070802000000000 ] - [ -0.0062272700000000, 0.0019270600000000, 0.0066308300000000 ] - [ 0.0016706200000000, 0.0049866900000000, 0.0004191800000000 ] - [ 0.0206282200000000, 0.0018240000000000, 0.0218964200000000 ] - [ 0.0014037200000000, -0.0044666700000000, -0.0000518400000000 ] - [ 0.0015963300000000, -0.0048117200000000, -0.0001408100000000 ] - [ -0.0015895700000000, 0.0049773000000000, -0.0002084000000000 ] - [ -0.0015744600000000, 0.0049646800000000, -0.0001436700000000 ] - [ -0.0015298800000000, -0.0049264600000000, 0.0000967200000000 ] - [ -0.0015526300000000, -0.0048973500000000, 0.0000851400000000 ] - [ -0.0014465000000000, -0.0048538900000000, -0.0000297700000000 ] - [ -0.0015035500000000, -0.0048581000000000, -0.0000201500000000 ] - [ -0.0015860400000000, 0.0049537800000000, 0.0001716000000000 ] - [ -0.0015910800000000, 0.0049471900000000, 0.0002004600000000 ] - [ 0.0015503300000000, -0.0048934900000000, 0.0001045100000000 ] - [ 0.0014164700000000, -0.0039798700000000, -0.0004204900000000 ] - [ 0.0017420700000000, 0.0049710600000000, -0.0003332300000000 ] - [ 0.0017000200000000, 0.0049315300000000, -0.0001951900000000 ] - [ -0.0010685300000000, -0.0035122700000000, 0.0035885900000000 ] - [ -0.0000995100000000, -0.0032297600000000, 0.0024177600000000 ] - [ -0.0001045700000000, 0.0033668800000000, -0.0025646700000000 ] - [ 0.0001462700000000, 0.0036251300000000, -0.0024809800000000 ] - [ 0.0001189700000000, -0.0033834200000000, -0.0026311700000000 ] - [ -0.0000338600000000, -0.0032917100000000, -0.0027431100000000 ] - [ -0.0000563300000000, 0.0029920800000000, 0.0023555800000000 ] - [ 0.0001903600000000, 0.0029764100000000, 0.0024817700000000 ] - [ -0.0000721100000000, 0.0031474300000000, -0.0025159700000000 ] - [ 0.0000278600000000, 0.0027891200000000, -0.0023487100000000 ] - [ -0.0000492400000000, -0.0033980100000000, 0.0026095000000000 ] - [ -0.0000022700000000, -0.0032971400000000, 0.0025571800000000 ] - [ -0.0001814200000000, 0.0035733300000000, 0.0025388500000000 ] - [ 0.0000530500000000, 0.0033443300000000, 0.0025473800000000 ] - [ 0.0001311800000000, -0.0033843300000000, -0.0027278300000000 ] - [ -0.0001404200000000, -0.0033081800000000, -0.0029695100000000 ] - [ 0.0000251700000000, -0.0002504400000000, 0.0012352700000000 ] - [ -0.0001383300000000, -0.0004556600000000, 0.0013527200000000 ] - [ 0.0005824100000000, 0.0004483400000000, -0.0000482100000000 ] - [ 0.0000651100000000, 0.0000294300000000, -0.0005212700000000 ] - [ 0.0000541900000000, -0.0000768800000000, -0.0013066100000000 ] - [ 0.0000783800000000, -0.0001743000000000, -0.0011973200000000 ] - [ 0.0000689300000000, 0.0001965800000000, 0.0009912600000000 ] - [ 0.0001155800000000, 0.0003446600000000, 0.0010342700000000 ] - [ 0.0000748600000000, 0.0002870200000000, -0.0009333000000000 ] - [ 0.0000866300000000, 0.0002057900000000, -0.0009773500000000 ] - [ 0.0001152200000000, -0.0001426600000000, 0.0013037300000000 ] - [ 0.0001470800000000, 0.0002079800000000, 0.0012930300000000 ] - [ -0.0001172500000000, 0.0001684700000000, 0.0009011200000000 ] - [ -0.0002095200000000, -0.0000910300000000, 0.0005603800000000 ] - [ -0.0001523900000000, -0.0001940500000000, -0.0012630300000000 ] - [ 0.0000519900000000, -0.0002028200000000, -0.0012411200000000 ] - [ 0.0004315300000000, 0.0043611500000000, 0.0045298200000000 ] - [ 0.0008291100000000, 0.0038889500000000, 0.0035564600000000 ] - [ 0.0008362400000000, -0.0041116100000000, -0.0032990000000000 ] - [ -0.0022993200000000, -0.0047326600000000, 0.0014281400000000 ] - [ -0.0008735600000000, 0.0042845800000000, -0.0035794100000000 ] - [ -0.0009793000000000, 0.0042802500000000, -0.0035648900000000 ] - [ -0.0009355400000000, -0.0041249200000000, 0.0033521300000000 ] - [ -0.0009133100000000, -0.0041586600000000, 0.0033529000000000 ] - [ -0.0009446100000000, -0.0042000100000000, -0.0033341700000000 ] - [ -0.0009260200000000, -0.0041381900000000, -0.0033083300000000 ] - [ -0.0009063800000000, 0.0043241600000000, 0.0035592800000000 ] - [ -0.0009309500000000, 0.0042580500000000, 0.0034600200000000 ] - [ 0.0007649400000000, -0.0041901900000000, 0.0030789400000000 ] - [ 0.0012357200000000, -0.0042031200000000, 0.0031390500000000 ] - [ 0.0010000200000000, 0.0041337900000000, -0.0035828700000000 ] - [ 0.0008918200000000, 0.0039282900000000, -0.0038110800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011037700000000, -0.0018582500000000, -0.0045334000000000 ] - [ 0.0006047000000000, -0.0012575200000000, -0.0042940100000000 ] - [ 0.0002477100000000, 0.0004464700000000, 0.0038910100000000 ] - [ 0.0006682000000000, 0.0011701100000000, 0.0041430400000000 ] - [ 0.0000266500000000, -0.0004637200000000, 0.0037189100000000 ] - [ -0.0006834800000000, -0.0010973600000000, 0.0040100100000000 ] - [ -0.0006245800000000, 0.0012754000000000, -0.0040842000000000 ] - [ -0.0006326300000000, 0.0013331700000000, -0.0040876100000000 ] - [ -0.0006907400000000, 0.0013000700000000, 0.0041248100000000 ] - [ -0.0005561300000000, 0.0013281100000000, 0.0040933500000000 ] - [ -0.0007484300000000, -0.0009929600000000, -0.0041399600000000 ] - [ -0.0011917500000000, -0.0005863900000000, -0.0042736400000000 ] - [ 0.0003714100000000, 0.0010626400000000, -0.0044830100000000 ] - [ 0.0013809700000000, -0.0000379400000000, -0.0047024000000000 ] - [ 0.0005507600000000, -0.0012432200000000, 0.0039921300000000 ] - [ 0.0006762200000000, -0.0012192800000000, 0.0040379800000000 ] - [ 0.0283777300000000, -0.0150787600000000, 0.0318579500000000 ] - [ 0.0075722900000000, -0.0097169000000000, -0.0002480600000000 ] - [ 0.0070710400000000, 0.0098007000000000, 0.0006923000000000 ] - [ 0.0076746200000000, 0.0097811000000000, 0.0006943800000000 ] - [ -0.0074874900000000, -0.0096428100000000, 0.0003635200000000 ] - [ -0.0075396200000000, -0.0096320400000000, 0.0003814700000000 ] - [ -0.0074966900000000, 0.0096246500000000, -0.0005258900000000 ] - [ -0.0075257800000000, 0.0096540900000000, -0.0004963900000000 ] - [ -0.0075027500000000, 0.0096559500000000, 0.0004782300000000 ] - [ -0.0074473600000000, 0.0096556700000000, 0.0004901000000000 ] - [ -0.0075133100000000, -0.0096511600000000, -0.0003610500000000 ] - [ -0.0075348800000000, -0.0096258700000000, -0.0003664900000000 ] - [ 0.0073374100000000, 0.0095139500000000, -0.0005468000000000 ] - [ 0.0075543400000000, 0.0096614700000000, -0.0004992000000000 ] - [ 0.0075942500000000, -0.0097216400000000, 0.0002825300000000 ] - [ 0.0076028100000000, -0.0097019600000000, 0.0002822900000000 ] - [ -0.0000861500000000, 0.0067847400000000, 0.0014222700000000 ] - [ 0.0000699000000000, 0.0065356200000000, 0.0010960600000000 ] - [ -0.0004984600000000, -0.0066380900000000, -0.0006736900000000 ] - [ 0.0031821400000000, -0.0078348600000000, 0.0013687600000000 ] - [ -0.0000620500000000, 0.0065620800000000, -0.0010826300000000 ] - [ -0.0000714000000000, 0.0065595000000000, -0.0011298000000000 ] - [ -0.0000726800000000, -0.0064967900000000, 0.0009040000000000 ] - [ -0.0000325300000000, -0.0065218100000000, 0.0009304000000000 ] - [ -0.0000538900000000, -0.0065592700000000, -0.0009155800000000 ] - [ -0.0000787300000000, -0.0066128700000000, -0.0008164900000000 ] - [ -0.0000582500000000, 0.0066101800000000, 0.0011533300000000 ] - [ -0.0001491000000000, 0.0067142800000000, 0.0011863200000000 ] - [ 0.0000034700000000, -0.0065246200000000, 0.0007655700000000 ] - [ 0.0000641000000000, -0.0066182700000000, 0.0008830500000000 ] - [ 0.0000663900000000, 0.0065668000000000, -0.0010753200000000 ] - [ 0.0000881600000000, 0.0071416200000000, -0.0017784800000000 ] - [ -0.0026915100000000, 0.0008542900000000, 0.0019471600000000 ] - [ -0.0081237700000000, 0.0015944400000000, -0.0015462400000000 ] - [ -0.0034145400000000, -0.0006279400000000, -0.0025236700000000 ] - [ -0.0029474200000000, -0.0007816500000000, -0.0018913000000000 ] - [ 0.0030506900000000, 0.0008781400000000, -0.0020200100000000 ] - [ 0.0030663000000000, 0.0008271200000000, -0.0020096600000000 ] - [ 0.0030324600000000, -0.0008155500000000, 0.0019394900000000 ] - [ 0.0030338300000000, -0.0007561400000000, 0.0019688200000000 ] - [ 0.0030741600000000, -0.0007465600000000, -0.0019049500000000 ] - [ 0.0030636300000000, -0.0007994800000000, -0.0018873800000000 ] - [ 0.0030621100000000, 0.0008473700000000, 0.0020141400000000 ] - [ 0.0030676800000000, 0.0009019200000000, 0.0019816700000000 ] - [ -0.0030660500000000, -0.0007781900000000, 0.0019291800000000 ] - [ -0.0031178800000000, 0.0004937200000000, 0.0005251800000000 ] - [ -0.0030712500000000, 0.0006659600000000, -0.0020233900000000 ] - [ -0.0030885600000000, 0.0007658400000000, -0.0020630800000000 ] - [ -0.0058934000000000, 0.0018753300000000, -0.0063650300000000 ] - [ -0.0101688300000000, 0.0041472000000000, -0.0042284900000000 ] - [ -0.0061379900000000, -0.0012560800000000, 0.0061681300000000 ] - [ -0.0061683400000000, -0.0018353300000000, 0.0064871700000000 ] - [ 0.0061286800000000, 0.0018737200000000, 0.0064352700000000 ] - [ 0.0061884700000000, 0.0018973000000000, 0.0064394200000000 ] - [ 0.0062071900000000, -0.0019110300000000, -0.0064960800000000 ] - [ 0.0062115500000000, -0.0019597800000000, -0.0064226600000000 ] - [ 0.0061741700000000, -0.0023872900000000, 0.0064332400000000 ] - [ 0.0062085300000000, -0.0019215700000000, 0.0065176800000000 ] - [ 0.0061668200000000, 0.0018574200000000, -0.0064403200000000 ] - [ 0.0061804600000000, 0.0016729000000000, -0.0065319400000000 ] - [ -0.0062133900000000, -0.0018564200000000, -0.0064984300000000 ] - [ -0.0060161800000000, -0.0018201000000000, -0.0063323500000000 ] - [ -0.0062948800000000, 0.0017579600000000, 0.0058344100000000 ] - [ -0.0061079700000000, 0.0018051100000000, 0.0062803600000000 ] - [ 0.0014735500000000, 0.0048659900000000, -0.0001520700000000 ] - [ -0.0171790400000000, 0.0079497200000000, -0.0215945300000000 ] - [ 0.0017462600000000, -0.0053890600000000, -0.0002211800000000 ] - [ 0.0015552600000000, -0.0050404100000000, -0.0001280700000000 ] - [ -0.0015561900000000, 0.0048766100000000, -0.0000604900000000 ] - [ -0.0015714300000000, 0.0048896500000000, -0.0001249300000000 ] - [ -0.0016193000000000, -0.0049281800000000, 0.0001723300000000 ] - [ -0.0015964100000000, -0.0049581200000000, 0.0001837700000000 ] - [ -0.0017003900000000, -0.0049987200000000, -0.0002408200000000 ] - [ -0.0016424000000000, -0.0049949900000000, -0.0002487200000000 ] - [ -0.0015624000000000, 0.0048988500000000, 0.0000969700000000 ] - [ -0.0015567700000000, 0.0049066200000000, 0.0000677700000000 ] - [ 0.0015958200000000, -0.0049616500000000, 0.0001642700000000 ] - [ 0.0017314200000000, -0.0058888800000000, 0.0006970300000000 ] - [ 0.0014061800000000, 0.0048795900000000, 0.0000670600000000 ] - [ 0.0014475600000000, 0.0049231900000000, -0.0000728000000000 ] - [ 0.0010368800000000, -0.0030821100000000, 0.0015634400000000 ] - [ 0.0000763000000000, -0.0033365100000000, 0.0026997000000000 ] - [ 0.0000843500000000, 0.0031965000000000, -0.0025516600000000 ] - [ -0.0001691900000000, 0.0029356500000000, -0.0026391200000000 ] - [ -0.0000982100000000, -0.0031797000000000, -0.0024851900000000 ] - [ 0.0000567200000000, -0.0032709000000000, -0.0023710900000000 ] - [ 0.0000787600000000, 0.0035746600000000, 0.0027632700000000 ] - [ -0.0001716400000000, 0.0035925900000000, 0.0026365500000000 ] - [ 0.0000939100000000, 0.0034179500000000, -0.0026024000000000 ] - [ -0.0000051000000000, 0.0037813500000000, -0.0027699900000000 ] - [ 0.0000710300000000, -0.0031636300000000, 0.0025077600000000 ] - [ 0.0000244600000000, -0.0032660700000000, 0.0025604800000000 ] - [ 0.0001614700000000, 0.0029882400000000, 0.0025774000000000 ] - [ -0.0000758900000000, 0.0032197700000000, 0.0025699800000000 ] - [ -0.0001525000000000, -0.0031815900000000, -0.0023882300000000 ] - [ 0.0001179200000000, -0.0032582400000000, -0.0021433900000000 ] - [ -0.0001895100000000, -0.0000965200000000, 0.0008730000000000 ] - [ -0.0000219600000000, 0.0001253300000000, 0.0007608100000000 ] - [ -0.0007761900000000, -0.0001159500000000, -0.0020781500000000 ] - [ -0.0002305100000000, 0.0003191100000000, -0.0015940100000000 ] - [ 0.0001097400000000, -0.0002706600000000, -0.0008038700000000 ] - [ 0.0000852500000000, -0.0001731400000000, -0.0009117000000000 ] - [ 0.0000951000000000, 0.0001509900000000, 0.0011196800000000 ] - [ 0.0000480600000000, 0.0000008600000000, 0.0010760900000000 ] - [ 0.0000885700000000, 0.0000602700000000, -0.0011779800000000 ] - [ 0.0000768300000000, 0.0001417300000000, -0.0011338700000000 ] - [ 0.0000483800000000, -0.0002055800000000, 0.0008059600000000 ] - [ 0.0000161300000000, -0.0005581200000000, 0.0008168000000000 ] - [ -0.0000468300000000, 0.0001789200000000, 0.0012102200000000 ] - [ 0.0000476200000000, 0.0004417200000000, 0.0015548000000000 ] - [ -0.0000112900000000, -0.0001529900000000, -0.0008438500000000 ] - [ -0.0002173000000000, -0.0001443200000000, -0.0008660700000000 ] - [ 0.0013804900000000, 0.0040010000000000, 0.0022931500000000 ] - [ 0.0010247900000000, 0.0044481000000000, 0.0032467600000000 ] - [ 0.0010149900000000, -0.0042238400000000, -0.0035045200000000 ] - [ 0.0043025600000000, -0.0036027900000000, -0.0084755100000000 ] - [ -0.0009769200000000, 0.0040518600000000, -0.0032228100000000 ] - [ -0.0008727900000000, 0.0040554400000000, -0.0032373500000000 ] - [ -0.0009154200000000, -0.0042107700000000, 0.0034507400000000 ] - [ -0.0009378500000000, -0.0041769100000000, 0.0034501900000000 ] - [ -0.0009064500000000, -0.0041353600000000, -0.0034690200000000 ] - [ -0.0009248600000000, -0.0041970200000000, -0.0034952600000000 ] - [ -0.0009448000000000, 0.0040121000000000, 0.0032442900000000 ] - [ -0.0009201800000000, 0.0040771900000000, 0.0033419400000000 ] - [ 0.0010880400000000, -0.0041446500000000, 0.0037257100000000 ] - [ 0.0006110900000000, -0.0041319700000000, 0.0036669500000000 ] - [ 0.0008497600000000, 0.0042020100000000, -0.0032175000000000 ] - [ 0.0009595600000000, 0.0044092500000000, -0.0029847200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008994100000000, -0.0013011100000000, -0.0047108300000000 ] - [ 0.0015135700000000, -0.0008239000000000, -0.0025648800000000 ] - [ 0.0005336100000000, 0.0013395500000000, 0.0041008000000000 ] - [ 0.0007039500000000, 0.0012314700000000, 0.0040871000000000 ] - [ -0.0006976500000000, -0.0011911700000000, 0.0041085900000000 ] - [ -0.0005806900000000, -0.0011988200000000, 0.0040758500000000 ] - [ -0.0005550200000000, 0.0011219100000000, -0.0039670600000000 ] - [ -0.0006000700000000, 0.0010850600000000, -0.0042753300000000 ] - [ -0.0008151600000000, 0.0011072800000000, 0.0040485200000000 ] - [ -0.0005535600000000, 0.0011407000000000, 0.0041402300000000 ] - [ -0.0005834600000000, -0.0011901700000000, -0.0040757300000000 ] - [ -0.0006850700000000, -0.0011604000000000, -0.0040815700000000 ] - [ 0.0006557800000000, 0.0012231100000000, -0.0041028800000000 ] - [ 0.0006287400000000, 0.0012012200000000, -0.0041081500000000 ] - [ 0.0004113400000000, -0.0012811400000000, 0.0044549800000000 ] - [ 0.0008649900000000, -0.0012181500000000, 0.0040660300000000 ] - [ 0.0074199000000000, -0.0098259400000000, -0.0002711000000000 ] - [ 0.0076157700000000, -0.0096621900000000, -0.0004261900000000 ] - [ 0.0078066700000000, 0.0131941300000000, 0.0035198600000000 ] - [ 0.0082246500000000, 0.0092941800000000, -0.0001447500000000 ] - [ -0.0074755400000000, -0.0096519700000000, 0.0004180900000000 ] - [ -0.0075336400000000, -0.0096351200000000, 0.0004278600000000 ] - [ -0.0075456900000000, 0.0096622000000000, -0.0004284000000000 ] - [ -0.0074968700000000, 0.0096606300000000, -0.0003886200000000 ] - [ -0.0074637900000000, 0.0096397800000000, 0.0004099300000000 ] - [ -0.0075351000000000, 0.0097469600000000, 0.0004340400000000 ] - [ -0.0075708100000000, -0.0096783900000000, -0.0004155600000000 ] - [ -0.0074018300000000, -0.0096387000000000, -0.0005049200000000 ] - [ 0.0074511100000000, 0.0096665800000000, -0.0003593600000000 ] - [ 0.0075868100000000, 0.0096333700000000, -0.0004196400000000 ] - [ 0.0075438400000000, -0.0096889900000000, 0.0004461600000000 ] - [ 0.0075195600000000, -0.0096695700000000, 0.0004224400000000 ] - [ -0.0222970800000000, 0.0032110500000000, 0.0021060900000000 ] - [ 0.0002775000000000, 0.0065691600000000, 0.0009908300000000 ] - [ 0.0000611400000000, -0.0065316800000000, -0.0009697200000000 ] - [ 0.0000609700000000, -0.0065809100000000, -0.0010939400000000 ] - [ -0.0000394100000000, 0.0065539400000000, -0.0009848500000000 ] - [ -0.0000632300000000, 0.0065873600000000, -0.0009882100000000 ] - [ -0.0000806200000000, -0.0065770500000000, 0.0009842200000000 ] - [ -0.0000276600000000, -0.0065430800000000, 0.0010184800000000 ] - [ 0.0027251400000000, -0.0085212100000000, 0.0002614100000000 ] - [ 0.0000545200000000, -0.0063020600000000, -0.0012725700000000 ] - [ -0.0000838500000000, 0.0066055100000000, 0.0010032700000000 ] - [ -0.0000317000000000, 0.0065447200000000, 0.0009876000000000 ] - [ 0.0000274400000000, -0.0063899000000000, 0.0008187400000000 ] - [ 0.0000708400000000, -0.0065885100000000, 0.0010219500000000 ] - [ 0.0000576200000000, 0.0065600600000000, -0.0010097300000000 ] - [ 0.0000575500000000, 0.0065299000000000, -0.0009093000000000 ] - [ -0.0029208400000000, 0.0008964500000000, 0.0019729200000000 ] - [ -0.0030719200000000, 0.0000445400000000, 0.0023413900000000 ] - [ -0.0071247100000000, -0.0004296700000000, -0.0014043100000000 ] - [ -0.0030274700000000, -0.0007974500000000, -0.0019815600000000 ] - [ 0.0030193100000000, 0.0008629100000000, -0.0019395300000000 ] - [ 0.0030883700000000, 0.0008093600000000, -0.0019610500000000 ] - [ 0.0030587200000000, -0.0008217100000000, 0.0019959800000000 ] - [ 0.0030657800000000, -0.0007831700000000, 0.0019628800000000 ] - [ 0.0029347100000000, -0.0005307300000000, -0.0021186900000000 ] - [ 0.0030920100000000, -0.0008272200000000, -0.0019631500000000 ] - [ 0.0030435100000000, 0.0007587400000000, 0.0018784000000000 ] - [ 0.0030624500000000, 0.0008519300000000, 0.0019929700000000 ] - [ -0.0030278800000000, -0.0007912500000000, 0.0019899700000000 ] - [ -0.0030816600000000, -0.0008435300000000, 0.0019903300000000 ] - [ -0.0031237100000000, 0.0011499700000000, -0.0024495500000000 ] - [ -0.0030046000000000, 0.0007603000000000, -0.0019141000000000 ] - [ -0.0060266500000000, 0.0021168600000000, -0.0063995500000000 ] - [ -0.0061868300000000, 0.0018402700000000, -0.0064521100000000 ] - [ -0.0055156600000000, -0.0049122500000000, 0.0014017000000000 ] - [ -0.0059826400000000, -0.0017315700000000, 0.0064482700000000 ] - [ 0.0061028000000000, 0.0018398600000000, 0.0065001900000000 ] - [ 0.0062421200000000, 0.0019078700000000, 0.0065114900000000 ] - [ 0.0061782900000000, -0.0018624300000000, -0.0064532100000000 ] - [ 0.0061368400000000, -0.0018458600000000, -0.0064616100000000 ] - [ 0.0061249800000000, -0.0018449600000000, 0.0064348400000000 ] - [ 0.0062078400000000, -0.0018767800000000, 0.0064557600000000 ] - [ 0.0062406400000000, 0.0018396000000000, -0.0064923600000000 ] - [ 0.0068222700000000, 0.0027587300000000, -0.0059176700000000 ] - [ -0.0061820000000000, -0.0018697500000000, -0.0063933600000000 ] - [ -0.0061901900000000, -0.0018687400000000, -0.0064069700000000 ] - [ -0.0062522700000000, 0.0018565600000000, 0.0065145500000000 ] - [ -0.0061234200000000, 0.0018741400000000, 0.0064469200000000 ] - [ 0.0014552900000000, 0.0048394400000000, 0.0001073400000000 ] - [ 0.0015795600000000, 0.0050196200000000, 0.0003105400000000 ] - [ 0.0169002900000000, -0.0010736000000000, -0.0015380400000000 ] - [ 0.0013368000000000, -0.0051933400000000, -0.0001781600000000 ] - [ -0.0015466800000000, 0.0049310700000000, -0.0001148900000000 ] - [ -0.0016314300000000, 0.0049194200000000, -0.0001483500000000 ] - [ -0.0015611400000000, -0.0049108800000000, 0.0001331000000000 ] - [ -0.0015721300000000, -0.0049409100000000, 0.0001353500000000 ] - [ -0.0015128300000000, -0.0049778000000000, -0.0001563400000000 ] - [ -0.0016205600000000, -0.0049126400000000, -0.0001478700000000 ] - [ -0.0015146200000000, 0.0050542700000000, 0.0003882100000000 ] - [ -0.0016684700000000, 0.0049838000000000, 0.0002623800000000 ] - [ 0.0015625400000000, -0.0049522800000000, 0.0001090600000000 ] - [ 0.0015836700000000, -0.0048751900000000, 0.0001010500000000 ] - [ 0.0015421400000000, 0.0046228700000000, -0.0000454800000000 ] - [ 0.0015605300000000, 0.0049757900000000, -0.0001516100000000 ] - [ 0.0001577500000000, -0.0033053300000000, 0.0025162300000000 ] - [ -0.0000887600000000, -0.0032918300000000, 0.0025607400000000 ] - [ -0.0000322300000000, 0.0033582800000000, -0.0028186300000000 ] - [ -0.0001206400000000, 0.0033055400000000, -0.0023854400000000 ] - [ -0.0001239400000000, -0.0031765100000000, -0.0024663200000000 ] - [ 0.0001887000000000, -0.0034941600000000, -0.0027832600000000 ] - [ 0.0000228200000000, 0.0032302500000000, 0.0025774800000000 ] - [ -0.0000134300000000, 0.0032728600000000, 0.0025521900000000 ] - [ -0.0000167400000000, 0.0032790700000000, -0.0025637600000000 ] - [ 0.0000420100000000, 0.0032239600000000, -0.0025121900000000 ] - [ 0.0000705800000000, -0.0032949300000000, 0.0022434400000000 ] - [ -0.0003137400000000, -0.0035267600000000, 0.0025908800000000 ] - [ 0.0001071500000000, 0.0033659800000000, 0.0025510000000000 ] - [ -0.0000690100000000, 0.0032586200000000, 0.0025451600000000 ] - [ -0.0000506400000000, -0.0033826300000000, -0.0025426400000000 ] - [ -0.0000357800000000, -0.0032082200000000, -0.0026093000000000 ] - [ -0.0008962800000000, -0.0003264400000000, 0.0011075300000000 ] - [ 0.0052577400000000, -0.0012124200000000, 0.0014009900000000 ] - [ -0.0000265400000000, 0.0000366000000000, -0.0010454000000000 ] - [ -0.0001550200000000, 0.0002604600000000, -0.0009958000000000 ] - [ 0.0001237800000000, -0.0002189900000000, -0.0010745000000000 ] - [ 0.0000423900000000, -0.0001846400000000, -0.0010629600000000 ] - [ 0.0001250400000000, 0.0001872200000000, 0.0010219600000000 ] - [ 0.0000475100000000, 0.0001719900000000, 0.0010341800000000 ] - [ 0.0008918200000000, 0.0007408500000000, -0.0013101000000000 ] - [ -0.0002911700000000, 0.0002128200000000, -0.0011305800000000 ] - [ 0.0001063700000000, -0.0001915900000000, 0.0010506100000000 ] - [ 0.0000550000000000, -0.0001902500000000, 0.0010545800000000 ] - [ -0.0001307700000000, 0.0001529500000000, 0.0010526400000000 ] - [ -0.0000148800000000, 0.0001801800000000, 0.0010540300000000 ] - [ 0.0000412800000000, -0.0000876200000000, -0.0009918500000000 ] - [ -0.0002505500000000, -0.0001255100000000, -0.0012821000000000 ] - [ 0.0011036700000000, 0.0044985500000000, 0.0032187100000000 ] - [ 0.0003842700000000, 0.0044325700000000, 0.0033190200000000 ] - [ 0.0007993000000000, -0.0042073600000000, -0.0034646300000000 ] - [ 0.0011683800000000, -0.0041591400000000, -0.0032118800000000 ] - [ -0.0008969500000000, 0.0041615300000000, -0.0033824600000000 ] - [ -0.0009437500000000, 0.0041306500000000, -0.0034348900000000 ] - [ -0.0008908200000000, -0.0041710500000000, 0.0034448100000000 ] - [ -0.0009691100000000, -0.0041463400000000, 0.0033536700000000 ] - [ -0.0007540100000000, -0.0039591800000000, -0.0035853500000000 ] - [ -0.0010641400000000, -0.0042682300000000, -0.0032669600000000 ] - [ -0.0008323400000000, 0.0040876500000000, 0.0033968000000000 ] - [ -0.0010151100000000, 0.0041834400000000, 0.0034059000000000 ] - [ 0.0008775100000000, -0.0041692300000000, 0.0033718500000000 ] - [ 0.0009134800000000, -0.0041634900000000, 0.0033995900000000 ] - [ 0.0007920400000000, 0.0041475500000000, -0.0033334100000000 ] - [ 0.0011516000000000, 0.0042819300000000, -0.0036454400000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003707400000000, -0.0011032900000000, -0.0034566000000000 ] - [ -0.0002300000000000, -0.0015669300000000, -0.0055825600000000 ] - [ 0.0007358400000000, 0.0010598500000000, 0.0040700100000000 ] - [ 0.0005675500000000, 0.0011649100000000, 0.0040832500000000 ] - [ -0.0005742000000000, -0.0012049900000000, 0.0040625300000000 ] - [ -0.0006903100000000, -0.0011982100000000, 0.0040950300000000 ] - [ -0.0007155100000000, 0.0012723200000000, -0.0042036200000000 ] - [ -0.0006735900000000, 0.0013111700000000, -0.0038945000000000 ] - [ -0.0004557500000000, 0.0012877700000000, 0.0041239400000000 ] - [ -0.0007188000000000, 0.0012550900000000, 0.0040301800000000 ] - [ -0.0006881000000000, -0.0012056200000000, -0.0040951300000000 ] - [ -0.0005869300000000, -0.0012360500000000, -0.0040892700000000 ] - [ 0.0006170700000000, 0.0011753400000000, -0.0040691200000000 ] - [ 0.0006417500000000, 0.0011955000000000, -0.0040626500000000 ] - [ 0.0008597700000000, -0.0011170400000000, 0.0037181800000000 ] - [ 0.0004074000000000, -0.0011790000000000, 0.0041057900000000 ] - [ 0.0076110800000000, -0.0094862700000000, -0.0005555000000000 ] - [ 0.0074208900000000, -0.0096511200000000, -0.0003986500000000 ] - [ 0.0072098000000000, 0.0060403500000000, -0.0027358200000000 ] - [ 0.0068168000000000, 0.0100143200000000, 0.0009616700000000 ] - [ -0.0075556800000000, -0.0096576100000000, 0.0004086200000000 ] - [ -0.0074995200000000, -0.0096761600000000, 0.0003978800000000 ] - [ -0.0074905500000000, 0.0096506000000000, -0.0003953600000000 ] - [ -0.0075383100000000, 0.0096516700000000, -0.0004357500000000 ] - [ -0.0075685000000000, 0.0096713100000000, 0.0004157100000000 ] - [ -0.0074988600000000, 0.0095635500000000, 0.0003903800000000 ] - [ -0.0074631900000000, -0.0096334700000000, -0.0004106600000000 ] - [ -0.0076338100000000, -0.0096726800000000, -0.0003194600000000 ] - [ 0.0075830600000000, 0.0096452200000000, -0.0004635200000000 ] - [ 0.0074495200000000, 0.0096790000000000, -0.0004039200000000 ] - [ 0.0074935200000000, -0.0096240700000000, 0.0003825200000000 ] - [ 0.0075127800000000, -0.0096418200000000, 0.0004032700000000 ] - [ 0.0221696200000000, 0.0098406200000000, -0.0002362600000000 ] - [ -0.0001649100000000, 0.0065527000000000, 0.0009900600000000 ] - [ 0.0000512100000000, -0.0065895500000000, -0.0010109300000000 ] - [ 0.0000509200000000, -0.0065413900000000, -0.0008891800000000 ] - [ -0.0000729900000000, 0.0065678900000000, -0.0009957100000000 ] - [ -0.0000494200000000, 0.0065347700000000, -0.0009934300000000 ] - [ -0.0000319900000000, -0.0065451800000000, 0.0009983800000000 ] - [ -0.0000851100000000, -0.0065805800000000, 0.0009664300000000 ] - [ -0.0028961000000000, -0.0045547400000000, -0.0022770600000000 ] - [ -0.0001684900000000, -0.0068182400000000, -0.0007145400000000 ] - [ -0.0000289900000000, 0.0065178100000000, 0.0009786600000000 ] - [ -0.0000807900000000, 0.0065788300000000, 0.0009960200000000 ] - [ 0.0000834000000000, -0.0067268500000000, 0.0011631500000000 ] - [ 0.0000417000000000, -0.0065346000000000, 0.0009616300000000 ] - [ 0.0000543600000000, 0.0065602700000000, -0.0009698300000000 ] - [ 0.0000543700000000, 0.0065904500000000, -0.0010695600000000 ] - [ -0.0031931800000000, 0.0007103500000000, 0.0019652400000000 ] - [ -0.0030471700000000, 0.0015511200000000, 0.0016039800000000 ] - [ 0.0010040100000000, -0.0011609400000000, -0.0025272200000000 ] - [ -0.0030909000000000, -0.0008086100000000, -0.0019585900000000 ] - [ 0.0030989300000000, 0.0007467500000000, -0.0019992300000000 ] - [ 0.0030292500000000, 0.0008004000000000, -0.0019815600000000 ] - [ 0.0030593900000000, -0.0007833400000000, 0.0019432500000000 ] - [ 0.0030522000000000, -0.0008232500000000, 0.0019778400000000 ] - [ 0.0031836600000000, -0.0010775100000000, -0.0018217800000000 ] - [ 0.0030258100000000, -0.0007809400000000, -0.0019789100000000 ] - [ 0.0030722300000000, 0.0008501300000000, 0.0020610800000000 ] - [ 0.0030553500000000, 0.0007558000000000, 0.0019485700000000 ] - [ -0.0030887600000000, -0.0008153000000000, 0.0019492400000000 ] - [ -0.0030370700000000, -0.0007630200000000, 0.0019484800000000 ] - [ -0.0029952900000000, 0.0004575000000000, -0.0014928800000000 ] - [ -0.0031136600000000, 0.0008458200000000, -0.0020265600000000 ] - [ -0.0063092900000000, 0.0016183700000000, -0.0065127000000000 ] - [ -0.0061504200000000, 0.0018911400000000, -0.0064602100000000 ] - [ -0.0067896900000000, 0.0011558500000000, 0.0114123100000000 ] - [ -0.0063517600000000, -0.0019996700000000, 0.0064636000000000 ] - [ 0.0062324200000000, 0.0018923800000000, 0.0064210900000000 ] - [ 0.0060913000000000, 0.0018236400000000, 0.0064003300000000 ] - [ 0.0061587800000000, -0.0018703200000000, -0.0064598200000000 ] - [ 0.0061983600000000, -0.0018863300000000, -0.0064508800000000 ] - [ 0.0062099200000000, -0.0018858300000000, 0.0064764900000000 ] - [ 0.0061255800000000, -0.0018543500000000, 0.0064553500000000 ] - [ 0.0060950800000000, 0.0018932700000000, -0.0064201000000000 ] - [ 0.0055147900000000, 0.0009852200000000, -0.0069838500000000 ] - [ -0.0061550700000000, -0.0018637000000000, -0.0065178800000000 ] - [ -0.0061487400000000, -0.0018640300000000, -0.0065051200000000 ] - [ -0.0060863500000000, 0.0018766500000000, 0.0063992400000000 ] - [ -0.0062113500000000, 0.0018576300000000, 0.0064654400000000 ] - [ 0.0016895700000000, 0.0050150200000000, 0.0001598800000000 ] - [ 0.0015677800000000, 0.0048354600000000, -0.0000381500000000 ] - [ -0.0137160000000000, -0.0086330700000000, 0.0014831500000000 ] - [ 0.0018087600000000, -0.0046625300000000, -0.0000916400000000 ] - [ -0.0016014600000000, 0.0049225500000000, -0.0001550400000000 ] - [ -0.0015166700000000, 0.0049354900000000, -0.0001221100000000 ] - [ -0.0015881500000000, -0.0049445100000000, 0.0001362900000000 ] - [ -0.0015771300000000, -0.0049143400000000, 0.0001339900000000 ] - [ -0.0016336600000000, -0.0048742500000000, -0.0001133700000000 ] - [ -0.0015259600000000, -0.0049402600000000, -0.0001222900000000 ] - [ -0.0016376400000000, 0.0048018200000000, -0.0001199200000000 ] - [ -0.0014779500000000, 0.0048688300000000, 0.0000039200000000 ] - [ 0.0015826700000000, -0.0049021600000000, 0.0001594000000000 ] - [ 0.0015623400000000, -0.0049787200000000, 0.0001682900000000 ] - [ 0.0016063400000000, 0.0052298400000000, -0.0002238800000000 ] - [ 0.0015883900000000, 0.0048797900000000, -0.0001185300000000 ] - [ -0.0001782500000000, -0.0032583800000000, 0.0026017000000000 ] - [ 0.0000655900000000, -0.0032724000000000, 0.0025574400000000 ] - [ 0.0000069600000000, 0.0032096800000000, -0.0023004600000000 ] - [ 0.0000986800000000, 0.0032576600000000, -0.0027307900000000 ] - [ 0.0001464200000000, -0.0033874600000000, -0.0026521000000000 ] - [ -0.0001658400000000, -0.0030728000000000, -0.0023351500000000 ] - [ -0.0000017600000000, 0.0033320600000000, 0.0025400600000000 ] - [ 0.0000350200000000, 0.0032908200000000, 0.0025653100000000 ] - [ 0.0000374800000000, 0.0032839200000000, -0.0025539000000000 ] - [ -0.0000194800000000, 0.0033390500000000, -0.0026051700000000 ] - [ -0.0000301700000000, -0.0032708500000000, 0.0028609200000000 ] - [ 0.0003329800000000, -0.0030416700000000, 0.0025279800000000 ] - [ -0.0001274000000000, 0.0031986100000000, 0.0025650800000000 ] - [ 0.0000461900000000, 0.0033053800000000, 0.0025728200000000 ] - [ 0.0000282000000000, -0.0031827000000000, -0.0025748700000000 ] - [ 0.0000134700000000, -0.0033545500000000, -0.0025088700000000 ] - [ 0.0007346300000000, -0.0000191800000000, 0.0010017600000000 ] - [ -0.0051752200000000, 0.0007947200000000, 0.0007633700000000 ] - [ -0.0001391000000000, 0.0003078800000000, -0.0010621000000000 ] - [ -0.0000096000000000, 0.0000885100000000, -0.0011135400000000 ] - [ 0.0000400800000000, -0.0001303900000000, -0.0010364100000000 ] - [ 0.0001210600000000, -0.0001634000000000, -0.0010473100000000 ] - [ 0.0000390200000000, 0.0001611400000000, 0.0010860700000000 ] - [ 0.0001165100000000, 0.0001758200000000, 0.0010748100000000 ] - [ -0.0007212200000000, -0.0003719100000000, -0.0008176100000000 ] - [ 0.0004572700000000, 0.0001336800000000, -0.0009777700000000 ] - [ 0.0000569400000000, -0.0001577400000000, 0.0010599900000000 ] - [ 0.0001087900000000, -0.0001570200000000, 0.0010557300000000 ] - [ -0.0000349000000000, 0.0001940000000000, 0.0010570100000000 ] - [ -0.0001478100000000, 0.0001675000000000, 0.0010556900000000 ] - [ -0.0002053400000000, -0.0002570900000000, -0.0011194600000000 ] - [ 0.0000844100000000, -0.0002214500000000, -0.0008318600000000 ] - [ 0.0007534100000000, 0.0038437700000000, 0.0035828900000000 ] - [ 0.0014592500000000, 0.0039073900000000, 0.0034822800000000 ] - [ 0.0010501800000000, -0.0041270800000000, -0.0033367100000000 ] - [ 0.0006874900000000, -0.0041765600000000, -0.0035885700000000 ] - [ -0.0009538600000000, 0.0041714300000000, -0.0034209900000000 ] - [ -0.0009076500000000, 0.0042035100000000, -0.0033680300000000 ] - [ -0.0009600900000000, -0.0041637300000000, 0.0033562200000000 ] - [ -0.0008822100000000, -0.0041885700000000, 0.0034485200000000 ] - [ -0.0010997300000000, -0.0043766900000000, -0.0032152900000000 ] - [ -0.0007866900000000, -0.0040670100000000, -0.0035350400000000 ] - [ -0.0010194100000000, 0.0042465400000000, 0.0034071500000000 ] - [ -0.0008356300000000, 0.0041504100000000, 0.0033970500000000 ] - [ 0.0009724500000000, -0.0041666900000000, 0.0034306900000000 ] - [ 0.0009375400000000, -0.0041712000000000, 0.0034030000000000 ] - [ 0.0010572500000000, 0.0041889000000000, -0.0034696900000000 ] - [ 0.0007017000000000, 0.0040544700000000, -0.0031607900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005338300000000, -0.0019886400000000, -0.0039868200000000 ] - [ 0.0004746600000000, -0.0014642100000000, -0.0044072400000000 ] - [ 0.0004948600000000, 0.0014692100000000, 0.0040404900000000 ] - [ 0.0006706600000000, 0.0012737500000000, 0.0040719300000000 ] - [ -0.0006475300000000, -0.0009092900000000, 0.0041063900000000 ] - [ -0.0006085300000000, -0.0010024700000000, 0.0040939200000000 ] - [ -0.0006813500000000, 0.0010338100000000, -0.0041642400000000 ] - [ -0.0003215400000000, 0.0008007500000000, -0.0048044200000000 ] - [ -0.0008976300000000, 0.0009283600000000, 0.0037091600000000 ] - [ -0.0006371200000000, 0.0010250900000000, 0.0039812000000000 ] - [ -0.0005884300000000, -0.0009321000000000, -0.0040144800000000 ] - [ -0.0006750600000000, -0.0009108900000000, -0.0040104500000000 ] - [ 0.0008343400000000, 0.0015327200000000, -0.0042486100000000 ] - [ 0.0005903200000000, 0.0013425800000000, -0.0041189100000000 ] - [ 0.0008874300000000, -0.0018602700000000, 0.0047314400000000 ] - [ 0.0006264500000000, -0.0014388800000000, 0.0041500600000000 ] - [ 0.0068571600000000, -0.0092583800000000, -0.0006327000000000 ] - [ 0.0076044500000000, -0.0097148900000000, -0.0003868600000000 ] - [ 0.0094152400000000, 0.0118034600000000, 0.0016517400000000 ] - [ 0.0073588900000000, 0.0096836600000000, 0.0004903600000000 ] - [ -0.0075334600000000, -0.0096347700000000, 0.0004138800000000 ] - [ -0.0074292300000000, -0.0095978200000000, 0.0004111700000000 ] - [ -0.0075224300000000, 0.0097084400000000, -0.0003477400000000 ] - [ -0.0075184800000000, 0.0096898200000000, -0.0003728200000000 ] - [ -0.0075822700000000, 0.0097228900000000, 0.0004103800000000 ] - [ -0.0074496900000000, 0.0100193500000000, 0.0004634200000000 ] - [ -0.0077666200000000, -0.0093515000000000, -0.0004607100000000 ] - [ -0.0072878600000000, -0.0096106500000000, -0.0005667300000000 ] - [ 0.0073444300000000, 0.0095248900000000, -0.0003773200000000 ] - [ 0.0075417600000000, 0.0096271000000000, -0.0004693800000000 ] - [ 0.0078929200000000, -0.0097386600000000, 0.0009894600000000 ] - [ 0.0075067700000000, -0.0096785800000000, 0.0004180900000000 ] - [ -0.0031563100000000, -0.0435721600000000, -0.0366317500000000 ] - [ 0.0000650900000000, 0.0064332500000000, 0.0010207100000000 ] - [ 0.0000760700000000, -0.0064760100000000, -0.0009534400000000 ] - [ 0.0000269300000000, -0.0064754200000000, -0.0010309000000000 ] - [ -0.0000494000000000, 0.0067688100000000, -0.0010183700000000 ] - [ -0.0000827300000000, 0.0066802100000000, -0.0010086200000000 ] - [ -0.0000723400000000, -0.0066709200000000, 0.0010241200000000 ] - [ -0.0000383900000000, -0.0066151200000000, 0.0009926400000000 ] - [ -0.0020500800000000, -0.0057452500000000, -0.0017350700000000 ] - [ 0.0002024400000000, -0.0069459000000000, -0.0008731200000000 ] - [ -0.0001007200000000, 0.0068125900000000, 0.0010650300000000 ] - [ -0.0000399800000000, 0.0066642900000000, 0.0010068100000000 ] - [ -0.0001126100000000, -0.0056694300000000, 0.0008400700000000 ] - [ 0.0000835500000000, -0.0065210800000000, 0.0009846200000000 ] - [ 0.0000255200000000, 0.0064026800000000, -0.0009457900000000 ] - [ 0.0000557400000000, 0.0064031100000000, -0.0009181500000000 ] - [ -0.0023013800000000, 0.0009687600000000, 0.0019648400000000 ] - [ -0.0030689100000000, 0.0007584900000000, 0.0020692600000000 ] - [ -0.0031065000000000, 0.0007041600000000, 0.0041005500000000 ] - [ -0.0030337700000000, -0.0008398100000000, -0.0019880900000000 ] - [ 0.0031605800000000, 0.0011240600000000, -0.0016572600000000 ] - [ 0.0030584900000000, 0.0008277800000000, -0.0019451000000000 ] - [ 0.0030749900000000, -0.0006759800000000, 0.0018887700000000 ] - [ 0.0030949100000000, -0.0007237600000000, 0.0019166500000000 ] - [ 0.0028908400000000, 0.0000432900000000, -0.0023650400000000 ] - [ 0.0031111100000000, -0.0007142000000000, -0.0020095600000000 ] - [ 0.0028273900000000, 0.0011240100000000, 0.0018973800000000 ] - [ 0.0030916100000000, 0.0008800700000000, 0.0019855800000000 ] - [ -0.0028868600000000, -0.0009535400000000, 0.0019467000000000 ] - [ -0.0030824000000000, -0.0008969200000000, 0.0019934900000000 ] - [ -0.0030807100000000, 0.0014983800000000, -0.0029645900000000 ] - [ -0.0030232300000000, 0.0007963700000000, -0.0019773200000000 ] - [ -0.0058028900000000, 0.0025891400000000, -0.0063503400000000 ] - [ -0.0062200800000000, 0.0019307900000000, -0.0064734900000000 ] - [ -0.0077361500000000, -0.0039871100000000, 0.0064077500000000 ] - [ -0.0061897200000000, -0.0019741900000000, 0.0064425500000000 ] - [ 0.0060523300000000, 0.0018675800000000, 0.0074906000000000 ] - [ 0.0061842300000000, 0.0018389700000000, 0.0064673100000000 ] - [ 0.0061457500000000, -0.0017865400000000, -0.0064317400000000 ] - [ 0.0061186700000000, -0.0017656000000000, -0.0064554500000000 ] - [ 0.0061159800000000, -0.0016315300000000, 0.0063690400000000 ] - [ 0.0061319600000000, -0.0017740800000000, 0.0064139400000000 ] - [ 0.0060443200000000, 0.0017254800000000, -0.0063735700000000 ] - [ 0.0079134400000000, 0.0026627700000000, -0.0060930800000000 ] - [ -0.0061379900000000, -0.0020519600000000, -0.0064879200000000 ] - [ -0.0062724100000000, -0.0019621500000000, -0.0065056800000000 ] - [ -0.0063664700000000, 0.0019736200000000, 0.0065732700000000 ] - [ -0.0061339100000000, 0.0018962900000000, 0.0064502900000000 ] - [ 0.0014231700000000, 0.0049425400000000, -0.0000641500000000 ] - [ 0.0018045900000000, 0.0049645500000000, 0.0002328200000000 ] - [ 0.0054720900000000, 0.0327442300000000, 0.0330904300000000 ] - [ 0.0016504400000000, -0.0048710500000000, -0.0001283800000000 ] - [ -0.0017288900000000, 0.0049168200000000, -0.0002753300000000 ] - [ -0.0015842700000000, 0.0049393200000000, -0.0001425500000000 ] - [ -0.0015221200000000, -0.0050286400000000, 0.0001988000000000 ] - [ -0.0015339900000000, -0.0049862900000000, 0.0001739800000000 ] - [ -0.0014431400000000, -0.0051501100000000, -0.0002856400000000 ] - [ -0.0014760600000000, -0.0049497100000000, -0.0001625800000000 ] - [ -0.0014232000000000, 0.0050850200000000, -0.0000394000000000 ] - [ -0.0018947400000000, 0.0050706200000000, 0.0007378700000000 ] - [ 0.0015796700000000, -0.0048511500000000, 0.0000525400000000 ] - [ 0.0017088100000000, -0.0048398600000000, 0.0001178800000000 ] - [ 0.0014700400000000, 0.0042518300000000, 0.0000108400000000 ] - [ 0.0015631800000000, 0.0049195800000000, -0.0001158600000000 ] - [ 0.0001578300000000, -0.0037018000000000, 0.0025605600000000 ] - [ -0.0001083100000000, -0.0034856200000000, 0.0025922200000000 ] - [ 0.0000789900000000, 0.0038358200000000, -0.0021419500000000 ] - [ -0.0001866300000000, 0.0035662800000000, -0.0025173400000000 ] - [ 0.0001878200000000, -0.0031444200000000, -0.0026802000000000 ] - [ -0.0002685000000000, -0.0031409300000000, -0.0028245300000000 ] - [ 0.0000104300000000, 0.0029224300000000, 0.0026816700000000 ] - [ 0.0000003300000000, 0.0031649500000000, 0.0025711300000000 ] - [ -0.0000692700000000, 0.0030638200000000, -0.0024984400000000 ] - [ 0.0000127000000000, 0.0029767300000000, -0.0024364100000000 ] - [ 0.0002734200000000, -0.0028192400000000, 0.0023280100000000 ] - [ -0.0000062300000000, -0.0030652400000000, 0.0024251800000000 ] - [ 0.0001232200000000, 0.0038530700000000, 0.0026753000000000 ] - [ -0.0000317000000000, 0.0034590000000000, 0.0026302100000000 ] - [ -0.0001569100000000, -0.0036836500000000, -0.0025716400000000 ] - [ 0.0000263000000000, -0.0033985500000000, -0.0025764200000000 ] - [ 0.0000176500000000, 0.0002923700000000, 0.0009210500000000 ] - [ -0.0024342300000000, 0.0010253500000000, 0.0007378200000000 ] - [ -0.0001837200000000, -0.0003499500000000, -0.0009137700000000 ] - [ -0.0000790000000000, 0.0000830000000000, -0.0010713200000000 ] - [ 0.0000985800000000, -0.0005325100000000, -0.0011621100000000 ] - [ 0.0000644300000000, -0.0002795900000000, -0.0010618200000000 ] - [ 0.0001669100000000, 0.0002449700000000, 0.0010273000000000 ] - [ -0.0000246300000000, 0.0002401900000000, 0.0011503800000000 ] - [ -0.0000351800000000, 0.0005514400000000, -0.0003670700000000 ] - [ 0.0003389800000000, 0.0002178200000000, -0.0008680700000000 ] - [ 0.0000796500000000, -0.0006630700000000, 0.0010187200000000 ] - [ 0.0000260500000000, -0.0004121200000000, 0.0010091600000000 ] - [ -0.0002687700000000, 0.0000283700000000, 0.0010606500000000 ] - [ 0.0001492700000000, 0.0001150000000000, 0.0011063500000000 ] - [ -0.0000463100000000, 0.0003492200000000, -0.0011593400000000 ] - [ -0.0000780200000000, -0.0000711700000000, -0.0010460600000000 ] - [ 0.0019211000000000, 0.0097701700000000, 0.0000694300000000 ] - [ 0.0009756200000000, 0.0042502200000000, 0.0034151400000000 ] - [ 0.0007896900000000, -0.0041182200000000, -0.0034165500000000 ] - [ 0.0013877900000000, -0.0042300200000000, -0.0033499800000000 ] - [ -0.0008712900000000, 0.0038908200000000, -0.0035238500000000 ] - [ -0.0009648100000000, 0.0040412600000000, -0.0034462800000000 ] - [ -0.0009417100000000, -0.0042679200000000, 0.0036079400000000 ] - [ -0.0009148000000000, -0.0041992300000000, 0.0034229700000000 ] - [ -0.0007441600000000, -0.0044343700000000, -0.0030591500000000 ] - [ -0.0011412000000000, -0.0043035400000000, -0.0032154500000000 ] - [ -0.0009924300000000, 0.0037324000000000, 0.0032862100000000 ] - [ -0.0008637200000000, 0.0039768200000000, 0.0033379700000000 ] - [ 0.0007719500000000, -0.0042968000000000, 0.0034522700000000 ] - [ 0.0009378100000000, -0.0041644000000000, 0.0034201000000000 ] - [ 0.0008519900000000, 0.0044190900000000, -0.0033828000000000 ] - [ 0.0010044900000000, 0.0044939000000000, -0.0035006100000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007389900000000, -0.0004105400000000, -0.0041940000000000 ] - [ 0.0007930500000000, -0.0009342300000000, -0.0037689900000000 ] - [ 0.0007762900000000, 0.0009304100000000, 0.0041324600000000 ] - [ 0.0006012500000000, 0.0011249900000000, 0.0041002500000000 ] - [ -0.0006236200000000, -0.0014854500000000, 0.0040640900000000 ] - [ -0.0006624100000000, -0.0013929900000000, 0.0040766800000000 ] - [ -0.0005877000000000, 0.0013567100000000, -0.0040042800000000 ] - [ -0.0009455500000000, 0.0015898900000000, -0.0033745000000000 ] - [ -0.0003769500000000, 0.0014625100000000, 0.0044601500000000 ] - [ -0.0006341600000000, 0.0013683400000000, 0.0041895800000000 ] - [ -0.0006842800000000, -0.0014630200000000, -0.0041567300000000 ] - [ -0.0005950000000000, -0.0014840900000000, -0.0041602000000000 ] - [ 0.0004365200000000, 0.0008658900000000, -0.0039213900000000 ] - [ 0.0006811700000000, 0.0010554900000000, -0.0040511900000000 ] - [ 0.0003782000000000, -0.0005412100000000, 0.0034191500000000 ] - [ 0.0006444900000000, -0.0009591800000000, 0.0040187100000000 ] - [ 0.0081785400000000, -0.0100589300000000, -0.0001895600000000 ] - [ 0.0074297300000000, -0.0095965500000000, -0.0004381400000000 ] - [ 0.0055761800000000, 0.0074670800000000, -0.0008723900000000 ] - [ 0.0076714000000000, 0.0096301700000000, 0.0003360000000000 ] - [ -0.0075003800000000, -0.0096763700000000, 0.0004114500000000 ] - [ -0.0076025500000000, -0.0097135000000000, 0.0004138600000000 ] - [ -0.0075135500000000, 0.0096046100000000, -0.0004760200000000 ] - [ -0.0075160300000000, 0.0096227000000000, -0.0004512700000000 ] - [ -0.0074524000000000, 0.0095892100000000, 0.0004140000000000 ] - [ -0.0075833200000000, 0.0092958800000000, 0.0003617300000000 ] - [ -0.0072716500000000, -0.0099512100000000, -0.0003651800000000 ] - [ -0.0077430300000000, -0.0097013900000000, -0.0002604200000000 ] - [ 0.0076905800000000, 0.0097872400000000, -0.0004472200000000 ] - [ 0.0074930600000000, 0.0096853800000000, -0.0003552300000000 ] - [ 0.0071387700000000, -0.0095706800000000, -0.0001631800000000 ] - [ 0.0075272000000000, -0.0096333000000000, 0.0004067700000000 ] - [ 0.0034815500000000, 0.0576720200000000, 0.0399778800000000 ] - [ 0.0000487000000000, 0.0066878400000000, 0.0009611500000000 ] - [ 0.0000367900000000, -0.0066447200000000, -0.0010288300000000 ] - [ 0.0000857100000000, -0.0066443600000000, -0.0009495500000000 ] - [ -0.0000637200000000, 0.0063531600000000, -0.0009622900000000 ] - [ -0.0000298700000000, 0.0064421500000000, -0.0009729400000000 ] - [ -0.0000406000000000, -0.0064535300000000, 0.0009599600000000 ] - [ -0.0000741300000000, -0.0065084700000000, 0.0009902600000000 ] - [ 0.0019165800000000, -0.0073793300000000, -0.0002564900000000 ] - [ -0.0003124900000000, -0.0061829000000000, -0.0011082800000000 ] - [ -0.0000122200000000, 0.0063121900000000, 0.0009166400000000 ] - [ -0.0000724400000000, 0.0064589200000000, 0.0009746800000000 ] - [ 0.0002249800000000, -0.0074576800000000, 0.0011501000000000 ] - [ 0.0000290100000000, -0.0066001500000000, 0.0009972300000000 ] - [ 0.0000868800000000, 0.0067180600000000, -0.0010349300000000 ] - [ 0.0000565500000000, 0.0067184400000000, -0.0010635300000000 ] - [ -0.0038229000000000, 0.0006367600000000, 0.0019734300000000 ] - [ -0.0030490200000000, 0.0008518700000000, 0.0018678100000000 ] - [ -0.0030077300000000, -0.0023252200000000, -0.0081588600000000 ] - [ -0.0030841400000000, -0.0007657900000000, -0.0019523300000000 ] - [ 0.0029592000000000, 0.0004866200000000, -0.0022799200000000 ] - [ 0.0030595500000000, 0.0007795300000000, -0.0019965400000000 ] - [ 0.0030427500000000, -0.0009292900000000, 0.0020513500000000 ] - [ 0.0030233800000000, -0.0008816000000000, 0.0020236500000000 ] - [ 0.0032247100000000, -0.0016426900000000, -0.0015795100000000 ] - [ 0.0030073100000000, -0.0008924800000000, -0.0019314000000000 ] - [ 0.0032874300000000, 0.0004840900000000, 0.0020403100000000 ] - [ 0.0030267900000000, 0.0007257400000000, 0.0019545200000000 ] - [ -0.0032306400000000, -0.0006521900000000, 0.0019945400000000 ] - [ -0.0030359400000000, -0.0007092100000000, 0.0019482100000000 ] - [ -0.0030383300000000, 0.0001002500000000, -0.0009699300000000 ] - [ -0.0030948600000000, 0.0008100800000000, -0.0019641000000000 ] - [ -0.0065366800000000, 0.0011400500000000, -0.0065641400000000 ] - [ -0.0061185400000000, 0.0018032800000000, -0.0064398700000000 ] - [ -0.0045909600000000, 0.0002866800000000, 0.0065406100000000 ] - [ -0.0061454100000000, -0.0017594700000000, 0.0064708600000000 ] - [ 0.0062807500000000, 0.0018651900000000, 0.0054390200000000 ] - [ 0.0061502100000000, 0.0018920400000000, 0.0064436900000000 ] - [ 0.0061905000000000, -0.0019459600000000, -0.0064808400000000 ] - [ 0.0062179100000000, -0.0019666600000000, -0.0064570100000000 ] - [ 0.0062186100000000, -0.0020976300000000, 0.0065427200000000 ] - [ 0.0062034600000000, -0.0019567000000000, 0.0064974200000000 ] - [ 0.0062896700000000, 0.0020043800000000, -0.0065384800000000 ] - [ 0.0044542800000000, 0.0010846000000000, -0.0068133700000000 ] - [ -0.0061988300000000, -0.0016805100000000, -0.0064220200000000 ] - [ -0.0060635800000000, -0.0017704300000000, -0.0064059400000000 ] - [ -0.0059666200000000, 0.0017597000000000, 0.0063373300000000 ] - [ -0.0062026500000000, 0.0018367700000000, 0.0064622200000000 ] - [ 0.0017259300000000, 0.0049129200000000, 0.0003333200000000 ] - [ 0.0013439900000000, 0.0048873700000000, 0.0000346600000000 ] - [ -0.0024599400000000, -0.0434958000000000, -0.0347346600000000 ] - [ 0.0014989800000000, -0.0049806700000000, -0.0001401700000000 ] - [ -0.0014200100000000, 0.0049378000000000, 0.0000036400000000 ] - [ -0.0015616900000000, 0.0049160900000000, -0.0001266800000000 ] - [ -0.0016262100000000, -0.0048263500000000, 0.0000694400000000 ] - [ -0.0016150400000000, -0.0048686300000000, 0.0000949300000000 ] - [ -0.0017019600000000, -0.0047042900000000, 0.0000157400000000 ] - [ -0.0016691300000000, -0.0049030600000000, -0.0001065200000000 ] - [ -0.0017255400000000, 0.0047752300000000, 0.0003096600000000 ] - [ -0.0012580400000000, 0.0047855300000000, -0.0004584300000000 ] - [ 0.0015653000000000, -0.0050026400000000, 0.0002150000000000 ] - [ 0.0014362700000000, -0.0050143200000000, 0.0001505400000000 ] - [ 0.0016820500000000, 0.0056101400000000, -0.0002836000000000 ] - [ 0.0015858300000000, 0.0049347700000000, -0.0001524900000000 ] - [ -0.0001820700000000, -0.0028628000000000, 0.0025592200000000 ] - [ 0.0000864300000000, -0.0030806900000000, 0.0025268700000000 ] - [ -0.0001065500000000, 0.0027399000000000, -0.0029861100000000 ] - [ 0.0001664900000000, 0.0030028100000000, -0.0026022900000000 ] - [ -0.0001633000000000, -0.0034172000000000, -0.0024373500000000 ] - [ 0.0002889400000000, -0.0034177900000000, -0.0022936800000000 ] - [ 0.0000118500000000, 0.0036400200000000, 0.0024345700000000 ] - [ 0.0000208700000000, 0.0033987200000000, 0.0025458800000000 ] - [ 0.0000912500000000, 0.0034993500000000, -0.0026192900000000 ] - [ 0.0000085000000000, 0.0035854400000000, -0.0026810900000000 ] - [ -0.0002517500000000, -0.0037089500000000, 0.0028128100000000 ] - [ 0.0000278600000000, -0.0034960200000000, 0.0026914600000000 ] - [ -0.0001450300000000, 0.0027153300000000, 0.0024362400000000 ] - [ 0.0000088500000000, 0.0031064400000000, 0.0024858100000000 ] - [ 0.0001370200000000, -0.0028796800000000, -0.0025451400000000 ] - [ -0.0000487700000000, -0.0031675400000000, -0.0025401900000000 ] - [ -0.0001892600000000, -0.0006356000000000, 0.0011934800000000 ] - [ 0.0022867200000000, -0.0013594200000000, 0.0013808100000000 ] - [ 0.0000201200000000, 0.0006900000000000, -0.0011964400000000 ] - [ -0.0000847100000000, 0.0002624900000000, -0.0010393900000000 ] - [ 0.0000642500000000, 0.0001846900000000, -0.0009487100000000 ] - [ 0.0000995500000000, -0.0000682600000000, -0.0010487700000000 ] - [ -0.0000015600000000, 0.0001037300000000, 0.0010801300000000 ] - [ 0.0001871200000000, 0.0001083700000000, 0.0009604500000000 ] - [ 0.0002202200000000, -0.0001618700000000, -0.0017670200000000 ] - [ -0.0001749000000000, 0.0001319500000000, -0.0012407800000000 ] - [ 0.0000846400000000, 0.0003137500000000, 0.0010919800000000 ] - [ 0.0001367800000000, 0.0000623600000000, 0.0011012600000000 ] - [ 0.0001056300000000, 0.0003185700000000, 0.0010484100000000 ] - [ -0.0003144700000000, 0.0002313300000000, 0.0010022400000000 ] - [ -0.0001188700000000, -0.0006959800000000, -0.0009503000000000 ] - [ -0.0000853800000000, -0.0002753800000000, -0.0010631600000000 ] - [ -0.0001222500000000, -0.0016163900000000, 0.0068934900000000 ] - [ 0.0008773100000000, 0.0040845900000000, 0.0033888600000000 ] - [ 0.0010570800000000, -0.0042212800000000, -0.0033889200000000 ] - [ 0.0004645800000000, -0.0041096300000000, -0.0034547300000000 ] - [ -0.0009786100000000, 0.0044426200000000, -0.0032801400000000 ] - [ -0.0008871600000000, 0.0042942500000000, -0.0033565900000000 ] - [ -0.0009092800000000, -0.0040672900000000, 0.0031956800000000 ] - [ -0.0009364600000000, -0.0041352400000000, 0.0033785700000000 ] - [ -0.0011049800000000, -0.0039003400000000, -0.0037409200000000 ] - [ -0.0007128800000000, -0.0040323000000000, -0.0035855000000000 ] - [ -0.0008599800000000, 0.0045999800000000, 0.0035162600000000 ] - [ -0.0009863400000000, 0.0043581000000000, 0.0034645000000000 ] - [ 0.0010801300000000, -0.0040388700000000, 0.0033518400000000 ] - [ 0.0009131500000000, -0.0041716200000000, 0.0033815700000000 ] - [ 0.0010002200000000, 0.0039154300000000, -0.0034198400000000 ] - [ 0.0008444800000000, 0.0038385400000000, -0.0032998800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001656600000000, -0.0011907100000000, -0.0033990400000000 ] - [ 0.0009167400000000, -0.0011800800000000, -0.0037961500000000 ] - [ 0.0004184300000000, 0.0016972600000000, 0.0041546800000000 ] - [ 0.0006872000000000, 0.0012247100000000, 0.0040846900000000 ] - [ -0.0006333900000000, -0.0011809400000000, 0.0040969400000000 ] - [ -0.0006240600000000, -0.0011929600000000, 0.0040740200000000 ] - [ -0.0004293200000000, 0.0009146500000000, -0.0039072500000000 ] - [ -0.0009543900000000, 0.0011869400000000, -0.0038013400000000 ] - [ -0.0005309100000000, 0.0010850100000000, 0.0042713800000000 ] - [ -0.0006893800000000, 0.0011191900000000, 0.0041326900000000 ] - [ -0.0006639000000000, -0.0011798000000000, -0.0040969600000000 ] - [ -0.0005614400000000, -0.0012169800000000, -0.0040474900000000 ] - [ 0.0008856400000000, 0.0015480500000000, -0.0041941400000000 ] - [ 0.0005299300000000, 0.0012501800000000, -0.0040220000000000 ] - [ 0.0014872200000000, -0.0012975600000000, 0.0059327600000000 ] - [ 0.0005896500000000, -0.0012602600000000, 0.0040754200000000 ] - [ 0.0072719900000000, -0.0094993900000000, -0.0008425200000000 ] - [ 0.0074904400000000, -0.0096674000000000, -0.0005170400000000 ] - [ 0.0094351600000000, 0.0098640700000000, -0.0019253700000000 ] - [ 0.0077405500000000, 0.0094974400000000, 0.0000969000000000 ] - [ -0.0074979300000000, -0.0096213700000000, 0.0005042000000000 ] - [ -0.0074338800000000, -0.0096002300000000, 0.0005512500000000 ] - [ -0.0075269700000000, 0.0096816700000000, -0.0003255200000000 ] - [ -0.0075303300000000, 0.0096569300000000, -0.0003519900000000 ] - [ -0.0075397400000000, 0.0096493800000000, 0.0003370600000000 ] - [ -0.0075943700000000, 0.0094486500000000, 0.0002386400000000 ] - [ -0.0075199100000000, -0.0095720300000000, -0.0005743000000000 ] - [ -0.0073487200000000, -0.0096120000000000, -0.0006078700000000 ] - [ 0.0074038300000000, 0.0095864800000000, -0.0001884600000000 ] - [ 0.0075636300000000, 0.0096617600000000, -0.0003047500000000 ] - [ 0.0077343700000000, -0.0095936200000000, 0.0011930700000000 ] - [ 0.0075313900000000, -0.0096860200000000, 0.0004964500000000 ] - [ 0.0012039500000000, -0.0307953200000000, -0.0634898300000000 ] - [ 0.0000561900000000, 0.0065910900000000, 0.0009094800000000 ] - [ 0.0001583400000000, -0.0066018200000000, -0.0011744300000000 ] - [ 0.0000351300000000, -0.0065228400000000, -0.0011740400000000 ] - [ -0.0000506100000000, 0.0065888400000000, -0.0008899800000000 ] - [ -0.0000537400000000, 0.0065787100000000, -0.0009176300000000 ] - [ -0.0000493400000000, -0.0065940100000000, 0.0012133900000000 ] - [ -0.0000837700000000, -0.0065627400000000, 0.0010709800000000 ] - [ 0.0012108800000000, -0.0073007900000000, -0.0009719200000000 ] - [ -0.0003361900000000, -0.0064457800000000, -0.0012710500000000 ] - [ -0.0000690300000000, 0.0066357300000000, 0.0007744000000000 ] - [ -0.0000532200000000, 0.0065776200000000, 0.0009371400000000 ] - [ -0.0001162600000000, -0.0064063900000000, 0.0017943800000000 ] - [ 0.0000870700000000, -0.0065546500000000, 0.0010555200000000 ] - [ -0.0000248500000000, 0.0064876800000000, -0.0008010200000000 ] - [ 0.0000759600000000, 0.0065160800000000, -0.0008013500000000 ] - [ -0.0037811500000000, 0.0005605300000000, 0.0020084800000000 ] - [ -0.0030042500000000, 0.0006140400000000, 0.0020031000000000 ] - [ -0.0029243300000000, 0.0070373900000000, 0.0029596200000000 ] - [ -0.0030608500000000, -0.0007795100000000, -0.0019929200000000 ] - [ 0.0031392700000000, 0.0010929200000000, -0.0016716500000000 ] - [ 0.0030273600000000, 0.0008410200000000, -0.0019422500000000 ] - [ 0.0030883600000000, -0.0008039900000000, 0.0020186500000000 ] - [ 0.0030541700000000, -0.0008106300000000, 0.0020172500000000 ] - [ 0.0032075200000000, -0.0013196200000000, -0.0017271200000000 ] - [ 0.0030615000000000, -0.0008208700000000, -0.0019864600000000 ] - [ 0.0027844600000000, 0.0009522400000000, 0.0017341000000000 ] - [ 0.0030794800000000, 0.0008264800000000, 0.0019020600000000 ] - [ -0.0028517400000000, -0.0008902700000000, 0.0020283100000000 ] - [ -0.0031532100000000, -0.0008286200000000, 0.0021031300000000 ] - [ -0.0030119800000000, 0.0000256400000000, -0.0009592600000000 ] - [ -0.0030691400000000, 0.0007592200000000, -0.0019340900000000 ] - [ -0.0065081700000000, 0.0012112200000000, -0.0066725600000000 ] - [ -0.0062287300000000, 0.0018542400000000, -0.0064839000000000 ] - [ -0.0095375100000000, -0.0006191300000000, 0.0100572500000000 ] - [ -0.0060124900000000, -0.0018080300000000, 0.0063662500000000 ] - [ 0.0060820900000000, 0.0019916500000000, 0.0075437000000000 ] - [ 0.0062232200000000, 0.0019049000000000, 0.0065133800000000 ] - [ 0.0061511200000000, -0.0018251600000000, -0.0064271300000000 ] - [ 0.0061179600000000, -0.0018365000000000, -0.0063984800000000 ] - [ 0.0061774300000000, -0.0017277900000000, 0.0064525600000000 ] - [ 0.0061095400000000, -0.0018451300000000, 0.0064252000000000 ] - [ 0.0061749800000000, 0.0018473400000000, -0.0065217200000000 ] - [ 0.0073955100000000, 0.0025892100000000, -0.0066262900000000 ] - [ -0.0060689000000000, -0.0019649200000000, -0.0062095300000000 ] - [ -0.0061911900000000, -0.0018577700000000, -0.0063932100000000 ] - [ -0.0061652400000000, 0.0018567500000000, 0.0064423200000000 ] - [ -0.0061958500000000, 0.0018602000000000, 0.0064888700000000 ] - [ 0.0018221400000000, 0.0052512900000000, 0.0002667000000000 ] - [ 0.0016894200000000, 0.0051163000000000, 0.0002453400000000 ] - [ -0.0002273500000000, 0.0253411400000000, 0.0485377800000000 ] - [ 0.0014670200000000, -0.0050231400000000, -0.0001559700000000 ] - [ -0.0017869400000000, 0.0049338400000000, -0.0003151900000000 ] - [ -0.0016264800000000, 0.0049365800000000, -0.0001515300000000 ] - [ -0.0015288200000000, -0.0049002200000000, 0.0001013200000000 ] - [ -0.0015279600000000, -0.0049099700000000, 0.0000963000000000 ] - [ -0.0015491400000000, -0.0048235600000000, -0.0000123300000000 ] - [ -0.0015164300000000, -0.0049174100000000, -0.0001206600000000 ] - [ -0.0015338700000000, 0.0051953200000000, 0.0003711400000000 ] - [ -0.0018687300000000, 0.0050578800000000, 0.0005890900000000 ] - [ 0.0014527400000000, -0.0048212800000000, -0.0000003900000000 ] - [ 0.0015502700000000, -0.0048307000000000, 0.0000832100000000 ] - [ 0.0018540400000000, 0.0055197000000000, -0.0005594900000000 ] - [ 0.0015959800000000, 0.0049554400000000, -0.0001551300000000 ] - [ -0.0001415500000000, -0.0030611800000000, 0.0026008400000000 ] - [ 0.0000152500000000, -0.0032571600000000, 0.0025898800000000 ] - [ -0.0002956000000000, 0.0037860600000000, -0.0025025800000000 ] - [ 0.0002044000000000, 0.0032684000000000, -0.0025164300000000 ] - [ 0.0003890700000000, -0.0034873200000000, -0.0027173300000000 ] - [ -0.0003488900000000, -0.0035984300000000, -0.0028196100000000 ] - [ -0.0000336800000000, 0.0030910600000000, 0.0024162100000000 ] - [ 0.0000280700000000, 0.0032303000000000, 0.0025197400000000 ] - [ -0.0000956000000000, 0.0031698100000000, -0.0024928800000000 ] - [ 0.0001549500000000, 0.0031736800000000, -0.0025177400000000 ] - [ -0.0001084000000000, -0.0020905900000000, 0.0036711000000000 ] - [ -0.0000784900000000, -0.0033663700000000, 0.0025950500000000 ] - [ 0.0001379500000000, 0.0035596200000000, 0.0021138100000000 ] - [ -0.0000758800000000, 0.0032760800000000, 0.0025034800000000 ] - [ 0.0000718300000000, -0.0031712300000000, -0.0027064500000000 ] - [ -0.0000508300000000, -0.0032509900000000, -0.0025840000000000 ] - [ 0.0002122000000000, -0.0001276200000000, 0.0014680800000000 ] - [ 0.0006490700000000, -0.0002024200000000, 0.0017499600000000 ] - [ -0.0003188300000000, -0.0005193200000000, -0.0003816300000000 ] - [ -0.0000606700000000, 0.0001892100000000, -0.0009678600000000 ] - [ 0.0000549900000000, -0.0002732500000000, -0.0011979900000000 ] - [ 0.0000802100000000, -0.0002009200000000, -0.0011214100000000 ] - [ 0.0000941500000000, 0.0002440700000000, 0.0007231700000000 ] - [ 0.0001310300000000, 0.0001994700000000, 0.0008701700000000 ] - [ -0.0002380200000000, -0.0001157100000000, -0.0003891800000000 ] - [ -0.0000080200000000, 0.0002259600000000, -0.0009514000000000 ] - [ 0.0000558900000000, -0.0001554400000000, 0.0011989900000000 ] - [ 0.0001036500000000, -0.0002076800000000, 0.0011593000000000 ] - [ -0.0002246500000000, 0.0000875600000000, 0.0009119800000000 ] - [ 0.0000145500000000, 0.0001320500000000, 0.0008612900000000 ] - [ 0.0000560500000000, -0.0000551400000000, -0.0016780100000000 ] - [ -0.0001230800000000, -0.0001407600000000, -0.0012233800000000 ] - [ 0.0007379300000000, 0.0015775600000000, 0.0057226500000000 ] - [ 0.0007952000000000, 0.0042712200000000, 0.0034780900000000 ] - [ 0.0006839000000000, -0.0042457300000000, -0.0032625700000000 ] - [ 0.0016786900000000, -0.0045019700000000, -0.0030205900000000 ] - [ -0.0008545100000000, 0.0039837600000000, -0.0035487700000000 ] - [ -0.0009583700000000, 0.0041057800000000, -0.0034727000000000 ] - [ -0.0009096500000000, -0.0041333000000000, 0.0030888900000000 ] - [ -0.0009436100000000, -0.0041229200000000, 0.0032698100000000 ] - [ -0.0010429200000000, -0.0040689000000000, -0.0032585800000000 ] - [ -0.0007599800000000, -0.0041064300000000, -0.0033028900000000 ] - [ -0.0009964300000000, 0.0039111200000000, 0.0036295900000000 ] - [ -0.0008739900000000, 0.0041069300000000, 0.0034704300000000 ] - [ 0.0006811200000000, -0.0045239000000000, 0.0027484800000000 ] - [ 0.0009566200000000, -0.0041792600000000, 0.0033140900000000 ] - [ 0.0010949300000000, 0.0042835800000000, -0.0037561500000000 ] - [ 0.0006524300000000, 0.0044099000000000, -0.0038247400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0014223400000000, -0.0012100300000000, -0.0047588100000000 ] - [ 0.0003506100000000, -0.0012181600000000, -0.0043841200000000 ] - [ 0.0008554700000000, 0.0006958300000000, 0.0040166400000000 ] - [ 0.0005843300000000, 0.0011725000000000, 0.0040864800000000 ] - [ -0.0006373100000000, -0.0012141300000000, 0.0040730900000000 ] - [ -0.0006470700000000, -0.0012028300000000, 0.0040961200000000 ] - [ -0.0008403100000000, 0.0014782400000000, -0.0042616200000000 ] - [ -0.0003163700000000, 0.0012061000000000, -0.0043683200000000 ] - [ -0.0007388100000000, 0.0013075500000000, 0.0039027200000000 ] - [ -0.0005821000000000, 0.0012751500000000, 0.0040386500000000 ] - [ -0.0006081100000000, -0.0012155700000000, -0.0040747000000000 ] - [ -0.0007090500000000, -0.0011787200000000, -0.0041237600000000 ] - [ 0.0003851400000000, 0.0008480900000000, -0.0039775800000000 ] - [ 0.0007415800000000, 0.0011467400000000, -0.0041486500000000 ] - [ -0.0001935100000000, -0.0011040600000000, 0.0022859100000000 ] - [ 0.0006798200000000, -0.0011370100000000, 0.0040939400000000 ] - [ 0.0077608700000000, -0.0098112200000000, 0.0000157800000000 ] - [ 0.0075430300000000, -0.0096444600000000, -0.0003080400000000 ] - [ 0.0055783700000000, 0.0094718400000000, 0.0028011900000000 ] - [ 0.0072916100000000, 0.0098156700000000, 0.0007281900000000 ] - [ -0.0075360600000000, -0.0096896200000000, 0.0003211300000000 ] - [ -0.0075976200000000, -0.0097108200000000, 0.0002744200000000 ] - [ -0.0075087500000000, 0.0096312900000000, -0.0004985900000000 ] - [ -0.0075044000000000, 0.0096553400000000, -0.0004725900000000 ] - [ -0.0074936200000000, 0.0096618100000000, 0.0004871400000000 ] - [ -0.0074386100000000, 0.0098648100000000, 0.0005858100000000 ] - [ -0.0075137400000000, -0.0097447300000000, -0.0002514600000000 ] - [ -0.0076848700000000, -0.0097007700000000, -0.0002175200000000 ] - [ 0.0076313900000000, 0.0097260800000000, -0.0006352900000000 ] - [ 0.0074712000000000, 0.0096509100000000, -0.0005192400000000 ] - [ 0.0072998900000000, -0.0097182500000000, -0.0003672200000000 ] - [ 0.0075031400000000, -0.0096260800000000, 0.0003285600000000 ] - [ -0.0011408000000000, 0.0458306400000000, 0.0673366600000000 ] - [ 0.0000560900000000, 0.0065314300000000, 0.0010716900000000 ] - [ -0.0000458700000000, -0.0065201300000000, -0.0008081700000000 ] - [ 0.0000773700000000, -0.0065982800000000, -0.0008078300000000 ] - [ -0.0000623200000000, 0.0065329000000000, -0.0010909100000000 ] - [ -0.0000589000000000, 0.0065432000000000, -0.0010641900000000 ] - [ -0.0000633300000000, -0.0065298700000000, 0.0007711700000000 ] - [ -0.0000292500000000, -0.0065603900000000, 0.0009116700000000 ] - [ -0.0013268100000000, -0.0058222900000000, -0.0010061500000000 ] - [ 0.0002227700000000, -0.0066808400000000, -0.0007112500000000 ] - [ -0.0000434600000000, 0.0064875300000000, 0.0012067400000000 ] - [ -0.0000594600000000, 0.0065455200000000, 0.0010443700000000 ] - [ 0.0002286200000000, -0.0067164400000000, 0.0001909200000000 ] - [ 0.0000256900000000, -0.0065672100000000, 0.0009262900000000 ] - [ 0.0001367200000000, 0.0066332200000000, -0.0011789800000000 ] - [ 0.0000372800000000, 0.0066053000000000, -0.0011792700000000 ] - [ -0.0023404900000000, 0.0010451700000000, 0.0019317800000000 ] - [ -0.0031135100000000, 0.0009960200000000, 0.0019332700000000 ] - [ -0.0032084400000000, -0.0087950900000000, -0.0070183100000000 ] - [ -0.0030573000000000, -0.0008259300000000, -0.0019480200000000 ] - [ 0.0029809900000000, 0.0005188900000000, -0.0022650500000000 ] - [ 0.0030903000000000, 0.0007665100000000, -0.0019998500000000 ] - [ 0.0030295500000000, -0.0008016200000000, 0.0019218800000000 ] - [ 0.0030640000000000, -0.0007952000000000, 0.0019231900000000 ] - [ 0.0029093500000000, -0.0002844400000000, -0.0022158600000000 ] - [ 0.0030565200000000, -0.0007864200000000, -0.0019549900000000 ] - [ 0.0033289700000000, 0.0006561600000000, 0.0022015600000000 ] - [ 0.0030387600000000, 0.0007785800000000, 0.0020372500000000 ] - [ -0.0032658400000000, -0.0007156700000000, 0.0019118100000000 ] - [ -0.0029650600000000, -0.0007769500000000, 0.0018381100000000 ] - [ -0.0031066100000000, 0.0015783100000000, -0.0029834500000000 ] - [ -0.0030494100000000, 0.0008467900000000, -0.0020077900000000 ] - [ -0.0058309300000000, 0.0025159700000000, -0.0062412000000000 ] - [ -0.0061093900000000, 0.0018789600000000, -0.0064294300000000 ] - [ -0.0027229000000000, -0.0031620900000000, 0.0027846300000000 ] - [ -0.0063227400000000, -0.0019245100000000, 0.0065456700000000 ] - [ 0.0062512700000000, 0.0017416200000000, 0.0053873200000000 ] - [ 0.0061117700000000, 0.0018267800000000, 0.0063976400000000 ] - [ 0.0061852000000000, -0.0019076700000000, -0.0064858500000000 ] - [ 0.0062186400000000, -0.0018963400000000, -0.0065144600000000 ] - [ 0.0061575500000000, -0.0020037200000000, 0.0064585900000000 ] - [ 0.0062257000000000, -0.0018863900000000, 0.0064859500000000 ] - [ 0.0061612100000000, 0.0018853000000000, -0.0063918400000000 ] - [ 0.0049479700000000, 0.0011440000000000, -0.0062964500000000 ] - [ -0.0062678500000000, -0.0017672900000000, -0.0067013400000000 ] - [ -0.0061451600000000, -0.0018746400000000, -0.0065184500000000 ] - [ -0.0061697400000000, 0.0018756200000000, 0.0064688000000000 ] - [ -0.0061402600000000, 0.0018721000000000, 0.0064232100000000 ] - [ 0.0013254300000000, 0.0046020300000000, 0.0000029700000000 ] - [ 0.0014599700000000, 0.0047367900000000, 0.0000233500000000 ] - [ 0.0034133700000000, -0.0369470000000000, -0.0506365700000000 ] - [ 0.0016820400000000, -0.0048292400000000, -0.0001132500000000 ] - [ -0.0013624800000000, 0.0049206300000000, 0.0000424400000000 ] - [ -0.0015194700000000, 0.0049183500000000, -0.0001179500000000 ] - [ -0.0016193100000000, -0.0049543700000000, 0.0001666900000000 ] - [ -0.0016209200000000, -0.0049450100000000, 0.0001718800000000 ] - [ -0.0015961300000000, -0.0050293500000000, -0.0002571200000000 ] - [ -0.0016297300000000, -0.0049352000000000, -0.0001486400000000 ] - [ -0.0016148100000000, 0.0046619100000000, -0.0000970700000000 ] - [ -0.0012826900000000, 0.0047973500000000, -0.0003197400000000 ] - [ 0.0016922000000000, -0.0050325800000000, 0.0002680200000000 ] - [ 0.0015948900000000, -0.0050239900000000, 0.0001842600000000 ] - [ 0.0012953000000000, 0.0043381800000000, 0.0002898600000000 ] - [ 0.0015531200000000, 0.0048991000000000, -0.0001135700000000 ] - [ 0.0001177000000000, -0.0035034100000000, 0.0025177400000000 ] - [ -0.0000365400000000, -0.0033078800000000, 0.0025280900000000 ] - [ 0.0002647900000000, 0.0027809100000000, -0.0026298000000000 ] - [ -0.0002233600000000, 0.0032976800000000, -0.0026040400000000 ] - [ -0.0003612100000000, -0.0030791600000000, -0.0024014900000000 ] - [ 0.0003642400000000, -0.0029678900000000, -0.0022973500000000 ] - [ 0.0000558200000000, 0.0034735500000000, 0.0027003800000000 ] - [ -0.0000065800000000, 0.0033341100000000, 0.0025968800000000 ] - [ 0.0001178300000000, 0.0033947300000000, -0.0026255600000000 ] - [ -0.0001340100000000, 0.0033910000000000, -0.0026009300000000 ] - [ 0.0001149200000000, -0.0044072900000000, 0.0015134700000000 ] - [ 0.0001012500000000, -0.0031968500000000, 0.0025226700000000 ] - [ -0.0001609500000000, 0.0030051100000000, 0.0029959400000000 ] - [ 0.0000535600000000, 0.0032884100000000, 0.0026122500000000 ] - [ -0.0000928300000000, -0.0033928000000000, -0.0024119000000000 ] - [ 0.0000288400000000, -0.0033143300000000, -0.0025329700000000 ] - [ -0.0003760400000000, -0.0002200900000000, 0.0006470600000000 ] - [ -0.0008092300000000, -0.0001430600000000, 0.0003689900000000 ] - [ 0.0001559600000000, 0.0008664400000000, -0.0017331900000000 ] - [ -0.0001027300000000, 0.0001573200000000, -0.0011431500000000 ] - [ 0.0001079600000000, -0.0000756700000000, -0.0009134700000000 ] - [ 0.0000838100000000, -0.0001468400000000, -0.0009894700000000 ] - [ 0.0000709000000000, 0.0001037400000000, 0.0013823000000000 ] - [ 0.0000327600000000, 0.0001486400000000, 0.0012383800000000 ] - [ 0.0004205100000000, 0.0005033300000000, -0.0017439400000000 ] - [ 0.0001707700000000, 0.0001224600000000, -0.0011588800000000 ] - [ 0.0001079200000000, -0.0001913200000000, 0.0009120700000000 ] - [ 0.0000596900000000, -0.0001408700000000, 0.0009509000000000 ] - [ 0.0000612400000000, 0.0002595900000000, 0.0011974900000000 ] - [ -0.0001789300000000, 0.0002148600000000, 0.0012482100000000 ] - [ -0.0002187400000000, -0.0002895900000000, -0.0004377000000000 ] - [ -0.0000402300000000, -0.0002067200000000, -0.0008866700000000 ] - [ 0.0010908000000000, 0.0066733500000000, 0.0011328900000000 ] - [ 0.0010582600000000, 0.0040635600000000, 0.0033252200000000 ] - [ 0.0011652400000000, -0.0040919700000000, -0.0035422300000000 ] - [ 0.0001704700000000, -0.0038377300000000, -0.0037858900000000 ] - [ -0.0009950900000000, 0.0043488300000000, -0.0032554100000000 ] - [ -0.0008932900000000, 0.0042293900000000, -0.0033301700000000 ] - [ -0.0009415200000000, -0.0042014300000000, 0.0037117000000000 ] - [ -0.0009073000000000, -0.0042119100000000, 0.0035310500000000 ] - [ -0.0008078100000000, -0.0042643600000000, -0.0035450800000000 ] - [ -0.0010921500000000, -0.0042280600000000, -0.0034997100000000 ] - [ -0.0008558600000000, 0.0044227000000000, 0.0031747100000000 ] - [ -0.0009759800000000, 0.0042281700000000, 0.0033319000000000 ] - [ 0.0011718500000000, -0.0038106500000000, 0.0040646400000000 ] - [ 0.0008946400000000, -0.0041567500000000, 0.0034873000000000 ] - [ 0.0007583900000000, 0.0040535900000000, -0.0030488800000000 ] - [ 0.0011945100000000, 0.0039289500000000, -0.0029792400000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005285700000000, -0.0003153700000000, -0.0037495700000000 ] - [ 0.0008432900000000, -0.0012903300000000, -0.0041346400000000 ] - [ 0.0006536600000000, 0.0011570500000000, 0.0041021200000000 ] - [ 0.0006074500000000, 0.0011828800000000, 0.0040634900000000 ] - [ -0.0005340100000000, -0.0013795500000000, 0.0039232900000000 ] - [ -0.0000269200000000, -0.0004939600000000, 0.0035679100000000 ] - [ -0.0006857200000000, 0.0012481700000000, -0.0040854500000000 ] - [ -0.0005966300000000, 0.0012182600000000, -0.0041092500000000 ] - [ -0.0006563900000000, 0.0012302000000000, 0.0040809000000000 ] - [ -0.0006147600000000, 0.0012326900000000, 0.0040967100000000 ] - [ -0.0011175400000000, -0.0010443000000000, -0.0043239200000000 ] - [ -0.0005340400000000, -0.0011341800000000, -0.0040841100000000 ] - [ 0.0005583300000000, 0.0011836400000000, -0.0040142200000000 ] - [ 0.0006911800000000, 0.0011674900000000, -0.0040599400000000 ] - [ 0.0010871900000000, -0.0005282300000000, 0.0046317400000000 ] - [ 0.0007161300000000, -0.0016180000000000, 0.0039309400000000 ] - [ 0.0080890300000000, -0.0100226800000000, -0.0007808500000000 ] - [ 0.0080900000000000, -0.0069577300000000, 0.0046751800000000 ] - [ 0.0077219700000000, 0.0099489100000000, 0.0000595400000000 ] - [ 0.0075966900000000, 0.0096394600000000, 0.0005217900000000 ] - [ -0.0075352900000000, -0.0096336300000000, 0.0004208300000000 ] - [ -0.0074818000000000, -0.0096351500000000, 0.0004056300000000 ] - [ -0.0075304200000000, 0.0096643100000000, -0.0004371700000000 ] - [ -0.0074985300000000, 0.0096585300000000, -0.0004387200000000 ] - [ -0.0075569000000000, 0.0096476300000000, 0.0003971000000000 ] - [ -0.0075015000000000, 0.0096828400000000, 0.0004075600000000 ] - [ -0.0075614800000000, -0.0096423600000000, -0.0004036500000000 ] - [ -0.0074654800000000, -0.0096375900000000, -0.0004092300000000 ] - [ 0.0075661700000000, 0.0096569500000000, -0.0004050000000000 ] - [ 0.0074316700000000, 0.0096653600000000, -0.0003471200000000 ] - [ 0.0074304900000000, -0.0096167900000000, 0.0003984800000000 ] - [ 0.0075899700000000, -0.0096736200000000, 0.0003831900000000 ] - [ 0.0001927000000000, 0.0073280000000000, 0.0002645000000000 ] - [ 0.0000455200000000, 0.0065511900000000, 0.0010453000000000 ] - [ -0.0040123800000000, -0.0065044500000000, -0.0011191000000000 ] - [ 0.0000878000000000, -0.0065863700000000, -0.0009889900000000 ] - [ -0.0000963200000000, 0.0064604300000000, -0.0009118900000000 ] - [ -0.0000271400000000, 0.0065613200000000, -0.0010221800000000 ] - [ -0.0000496100000000, -0.0065253900000000, 0.0009960800000000 ] - [ -0.0000569100000000, -0.0065448400000000, 0.0009618000000000 ] - [ -0.0001817400000000, -0.0067289500000000, -0.0008408200000000 ] - [ -0.0000231700000000, -0.0065089600000000, -0.0009885200000000 ] - [ -0.0000529100000000, 0.0065289200000000, 0.0009703900000000 ] - [ -0.0000702200000000, 0.0067902300000000, 0.0012615200000000 ] - [ 0.0000864400000000, -0.0067341600000000, 0.0011991100000000 ] - [ 0.0000338100000000, -0.0065382000000000, 0.0008973700000000 ] - [ -0.0000069700000000, 0.0065420800000000, -0.0010364300000000 ] - [ 0.0001104800000000, 0.0065970900000000, -0.0009806100000000 ] - [ -0.0220548200000000, 0.0057565900000000, 0.0008391800000000 ] - [ -0.0029136200000000, 0.0007688400000000, 0.0019367100000000 ] - [ -0.0030532000000000, -0.0008671800000000, -0.0020030300000000 ] - [ -0.0030530500000000, -0.0008304400000000, -0.0019460200000000 ] - [ 0.0030519700000000, 0.0008116200000000, -0.0019660300000000 ] - [ 0.0030561900000000, 0.0008588100000000, -0.0019946700000000 ] - [ 0.0030525700000000, -0.0008373500000000, 0.0019950700000000 ] - [ 0.0030684900000000, -0.0007849200000000, 0.0019653100000000 ] - [ 0.0030442600000000, -0.0007813200000000, -0.0019904800000000 ] - [ 0.0030562900000000, -0.0007208500000000, -0.0018664200000000 ] - [ 0.0030257200000000, 0.0008240300000000, 0.0019730700000000 ] - [ 0.0030892200000000, 0.0008451000000000, 0.0019812100000000 ] - [ -0.0030770400000000, -0.0008393500000000, 0.0020049300000000 ] - [ -0.0030521200000000, -0.0008077800000000, 0.0019654300000000 ] - [ -0.0027001800000000, 0.0007685900000000, -0.0017430300000000 ] - [ -0.0027070600000000, 0.0008035900000000, -0.0023500900000000 ] - [ -0.0048043900000000, -0.0033890600000000, -0.0111746900000000 ] - [ -0.0058723600000000, 0.0017480200000000, -0.0063101700000000 ] - [ -0.0061478000000000, -0.0018379600000000, 0.0064331100000000 ] - [ -0.0061385800000000, -0.0018636800000000, 0.0065517700000000 ] - [ 0.0061558800000000, 0.0019238400000000, 0.0064860100000000 ] - [ 0.0062013100000000, 0.0018774400000000, 0.0064533900000000 ] - [ 0.0061313600000000, -0.0018708300000000, -0.0064971500000000 ] - [ 0.0061975500000000, -0.0018782700000000, -0.0064555800000000 ] - [ 0.0060514600000000, -0.0018354300000000, 0.0064870500000000 ] - [ 0.0061893500000000, -0.0018576600000000, 0.0064593000000000 ] - [ 0.0061823600000000, 0.0016301000000000, -0.0065211300000000 ] - [ 0.0062195700000000, 0.0019253800000000, -0.0064694000000000 ] - [ -0.0062084500000000, -0.0018609400000000, -0.0064536600000000 ] - [ -0.0061122800000000, -0.0018520900000000, -0.0064588800000000 ] - [ -0.0060024100000000, 0.0017972400000000, 0.0063344900000000 ] - [ -0.0061226700000000, 0.0019486100000000, 0.0061548600000000 ] - [ 0.0168049200000000, 0.0010029000000000, 0.0039512700000000 ] - [ 0.0013043700000000, 0.0050353400000000, -0.0000221800000000 ] - [ 0.0014794100000000, -0.0048308300000000, -0.0000827800000000 ] - [ 0.0015350900000000, -0.0048754800000000, -0.0001900000000000 ] - [ -0.0015880600000000, 0.0049248000000000, -0.0001356100000000 ] - [ -0.0015840800000000, 0.0048982600000000, -0.0000951900000000 ] - [ -0.0015925700000000, -0.0048938500000000, 0.0001072700000000 ] - [ -0.0015927700000000, -0.0049287000000000, 0.0001530900000000 ] - [ -0.0015322600000000, -0.0049181200000000, -0.0000820900000000 ] - [ -0.0015223600000000, -0.0050714200000000, -0.0002532300000000 ] - [ -0.0015208100000000, 0.0049736500000000, 0.0001095900000000 ] - [ -0.0016256400000000, 0.0048869100000000, 0.0001417300000000 ] - [ 0.0015949300000000, -0.0048974900000000, 0.0001461500000000 ] - [ 0.0015265000000000, -0.0049536500000000, 0.0001273400000000 ] - [ 0.0014076500000000, 0.0051437200000000, -0.0003058200000000 ] - [ 0.0016170500000000, 0.0048622200000000, -0.0000729600000000 ] - [ -0.0000972500000000, -0.0031409400000000, 0.0025456100000000 ] - [ 0.0009209300000000, -0.0034353900000000, 0.0025210400000000 ] - [ 0.0000653300000000, 0.0031987700000000, -0.0025199900000000 ] - [ -0.0000502200000000, 0.0032761000000000, -0.0025510400000000 ] - [ 0.0001793300000000, -0.0032820500000000, -0.0025169800000000 ] - [ -0.0001735800000000, -0.0034492700000000, -0.0025943500000000 ] - [ 0.0000402400000000, 0.0032942500000000, 0.0025052500000000 ] - [ -0.0000007700000000, 0.0032890100000000, 0.0025641700000000 ] - [ -0.0000155000000000, 0.0032851200000000, -0.0025625700000000 ] - [ -0.0000202200000000, 0.0033005600000000, -0.0025699900000000 ] - [ 0.0001216400000000, -0.0035783800000000, 0.0025653600000000 ] - [ -0.0000963800000000, -0.0032373600000000, 0.0025268900000000 ] - [ -0.0000209000000000, 0.0032532200000000, 0.0025914600000000 ] - [ 0.0000070400000000, 0.0032728100000000, 0.0025294300000000 ] - [ 0.0003097700000000, -0.0029516400000000, -0.0022706900000000 ] - [ -0.0002643700000000, -0.0032105100000000, -0.0024888100000000 ] - [ 0.0002331600000000, -0.0005866200000000, 0.0013684800000000 ] - [ -0.0004956400000000, -0.0002730300000000, 0.0011082300000000 ] - [ 0.0001057600000000, 0.0003513500000000, -0.0010084100000000 ] - [ -0.0001825600000000, 0.0001395900000000, -0.0011530500000000 ] - [ 0.0000307100000000, -0.0001124700000000, -0.0010349100000000 ] - [ 0.0001652300000000, -0.0002780900000000, -0.0009067800000000 ] - [ 0.0001180100000000, 0.0001537800000000, 0.0010550700000000 ] - [ 0.0000493200000000, 0.0001500900000000, 0.0010653300000000 ] - [ 0.0000314400000000, 0.0000346400000000, -0.0009686700000000 ] - [ 0.0000626800000000, 0.0001782700000000, -0.0011073500000000 ] - [ 0.0002197100000000, -0.0001592800000000, 0.0010658000000000 ] - [ -0.0000330800000000, -0.0002249600000000, 0.0009820900000000 ] - [ 0.0000153200000000, 0.0002139300000000, 0.0011066300000000 ] - [ -0.0001754200000000, 0.0001845500000000, 0.0010340600000000 ] - [ 0.0000284500000000, -0.0002817500000000, -0.0012176300000000 ] - [ -0.0001651800000000, -0.0000794800000000, -0.0009521500000000 ] - [ 0.0041408300000000, 0.0042140600000000, 0.0033212800000000 ] - [ 0.0002985100000000, 0.0043971800000000, 0.0031372200000000 ] - [ 0.0010371800000000, -0.0041022000000000, -0.0035429400000000 ] - [ 0.0008294400000000, -0.0041142300000000, -0.0033138300000000 ] - [ -0.0008496500000000, 0.0041547600000000, -0.0033573500000000 ] - [ -0.0010327400000000, 0.0040263400000000, -0.0032799600000000 ] - [ -0.0009414600000000, -0.0041907100000000, 0.0034031100000000 ] - [ -0.0009003300000000, -0.0041834200000000, 0.0034031200000000 ] - [ -0.0008903200000000, -0.0041672900000000, -0.0034459800000000 ] - [ -0.0009677800000000, -0.0042108400000000, -0.0034045200000000 ] - [ -0.0009737200000000, 0.0041441800000000, 0.0034083100000000 ] - [ -0.0008595900000000, 0.0040462100000000, 0.0033708500000000 ] - [ 0.0009613900000000, -0.0041555500000000, 0.0033282800000000 ] - [ 0.0008989000000000, -0.0041277700000000, 0.0034446100000000 ] - [ 0.0009378700000000, 0.0035814400000000, -0.0049651600000000 ] - [ 0.0006498100000000, 0.0042131700000000, -0.0035267500000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007422400000000, -0.0020865100000000, -0.0044207000000000 ] - [ 0.0004288600000000, -0.0011051900000000, -0.0040361300000000 ] - [ 0.0006162800000000, 0.0012397600000000, 0.0040699000000000 ] - [ 0.0006654800000000, 0.0012129900000000, 0.0041091800000000 ] - [ -0.0007404700000000, -0.0010154900000000, 0.0042482300000000 ] - [ -0.0012472800000000, -0.0019070700000000, 0.0046061400000000 ] - [ -0.0005859600000000, 0.0011489700000000, -0.0040849100000000 ] - [ -0.0006747300000000, 0.0011781600000000, -0.0040619200000000 ] - [ -0.0006158600000000, 0.0011671000000000, 0.0040903000000000 ] - [ -0.0006567000000000, 0.0011646700000000, 0.0040747400000000 ] - [ -0.0001498100000000, -0.0013542100000000, -0.0038459000000000 ] - [ -0.0007388300000000, -0.0012624100000000, -0.0040878500000000 ] - [ 0.0007114500000000, 0.0012116400000000, -0.0041542000000000 ] - [ 0.0005801900000000, 0.0012281200000000, -0.0041106500000000 ] - [ 0.0001902800000000, -0.0018581600000000, 0.0035476300000000 ] - [ 0.0005550100000000, -0.0007762100000000, 0.0042348700000000 ] - [ 0.0069504700000000, -0.0092943600000000, -0.0000489900000000 ] - [ 0.0069287000000000, -0.0123752600000000, -0.0055915100000000 ] - [ 0.0073077900000000, 0.0093616800000000, 0.0007629400000000 ] - [ 0.0074371000000000, 0.0096719100000000, 0.0003014100000000 ] - [ -0.0074955100000000, -0.0096757900000000, 0.0004052800000000 ] - [ -0.0075515100000000, -0.0096757600000000, 0.0004202700000000 ] - [ -0.0075071500000000, 0.0096490700000000, -0.0003865100000000 ] - [ -0.0075368700000000, 0.0096539500000000, -0.0003855600000000 ] - [ -0.0074756700000000, 0.0096639600000000, 0.0004284400000000 ] - [ -0.0075325500000000, 0.0096289200000000, 0.0004173800000000 ] - [ -0.0074741100000000, -0.0096696200000000, -0.0004210600000000 ] - [ -0.0075670800000000, -0.0096735300000000, -0.0004160000000000 ] - [ 0.0074681300000000, 0.0096546700000000, -0.0004194200000000 ] - [ 0.0075977600000000, 0.0096473200000000, -0.0004622700000000 ] - [ 0.0076035100000000, -0.0096957500000000, 0.0004242800000000 ] - [ 0.0074434400000000, -0.0096382200000000, 0.0004426200000000 ] - [ -0.0000795300000000, 0.0058069200000000, 0.0017057300000000 ] - [ 0.0000704900000000, 0.0065716100000000, 0.0009368900000000 ] - [ 0.0041166400000000, -0.0066033900000000, -0.0008354300000000 ] - [ 0.0000244200000000, -0.0065359400000000, -0.0009924100000000 ] - [ -0.0000163200000000, 0.0066606100000000, -0.0010687600000000 ] - [ -0.0000857200000000, 0.0065599200000000, -0.0009588900000000 ] - [ -0.0000630100000000, -0.0065972300000000, 0.0009867400000000 ] - [ -0.0000559700000000, -0.0065786700000000, 0.0010226100000000 ] - [ 0.0000677000000000, -0.0063951400000000, -0.0011390600000000 ] - [ -0.0000887600000000, -0.0066142900000000, -0.0009950500000000 ] - [ -0.0000600800000000, 0.0065945200000000, 0.0010121400000000 ] - [ -0.0000409600000000, 0.0063307800000000, 0.0007180800000000 ] - [ 0.0000256600000000, -0.0063889900000000, 0.0007834700000000 ] - [ 0.0000788400000000, -0.0065849900000000, 0.0010860800000000 ] - [ 0.0001217200000000, 0.0065840100000000, -0.0009409300000000 ] - [ 0.0000017400000000, 0.0065248200000000, -0.0009996900000000 ] - [ 0.0157489300000000, -0.0042299800000000, 0.0030397300000000 ] - [ -0.0032041100000000, 0.0008369200000000, 0.0020028900000000 ] - [ -0.0030650800000000, -0.0007407800000000, -0.0019383600000000 ] - [ -0.0030648400000000, -0.0007760200000000, -0.0019943500000000 ] - [ 0.0030657100000000, 0.0007968400000000, -0.0019756300000000 ] - [ 0.0030617100000000, 0.0007502900000000, -0.0019485000000000 ] - [ 0.0030650700000000, -0.0007662100000000, 0.0019434200000000 ] - [ 0.0030495000000000, -0.0008211000000000, 0.0019748000000000 ] - [ 0.0030731200000000, -0.0008260800000000, -0.0019508600000000 ] - [ 0.0030624400000000, -0.0008874700000000, -0.0020757300000000 ] - [ 0.0030920600000000, 0.0007824000000000, 0.0019665800000000 ] - [ 0.0030285600000000, 0.0007628300000000, 0.0019605600000000 ] - [ -0.0030412500000000, -0.0007676700000000, 0.0019350700000000 ] - [ -0.0030665700000000, -0.0007986400000000, 0.0019742400000000 ] - [ -0.0034163000000000, 0.0008364500000000, -0.0021964200000000 ] - [ -0.0034231700000000, 0.0008004200000000, -0.0015865200000000 ] - [ -0.0074910500000000, 0.0070076200000000, -0.0017949500000000 ] - [ -0.0064630800000000, 0.0019839500000000, -0.0066017200000000 ] - [ -0.0061890200000000, -0.0018946000000000, 0.0064791600000000 ] - [ -0.0061950400000000, -0.0018693000000000, 0.0063631700000000 ] - [ 0.0061782200000000, 0.0018083200000000, 0.0064258300000000 ] - [ 0.0061322700000000, 0.0018544000000000, 0.0064574600000000 ] - [ 0.0062073800000000, -0.0018629400000000, -0.0064138100000000 ] - [ 0.0061386300000000, -0.0018547900000000, -0.0064574600000000 ] - [ 0.0062809500000000, -0.0018953200000000, 0.0064245800000000 ] - [ 0.0061455200000000, -0.0018737700000000, 0.0064524300000000 ] - [ 0.0061549600000000, 0.0020968200000000, -0.0063934900000000 ] - [ 0.0061145900000000, 0.0018073200000000, -0.0064430200000000 ] - [ -0.0061277500000000, -0.0018709700000000, -0.0064580900000000 ] - [ -0.0062247500000000, -0.0018800700000000, -0.0064529700000000 ] - [ -0.0063333900000000, 0.0019349400000000, 0.0065764900000000 ] - [ -0.0062121900000000, 0.0017796000000000, 0.0067574400000000 ] - [ -0.0136408100000000, 0.0090350000000000, -0.0034583400000000 ] - [ 0.0018398700000000, 0.0048176600000000, 0.0002902000000000 ] - [ 0.0016720000000000, -0.0050194700000000, -0.0001850500000000 ] - [ 0.0016134400000000, -0.0049806200000000, -0.0000788600000000 ] - [ -0.0015579300000000, 0.0049302000000000, -0.0001346900000000 ] - [ -0.0015636200000000, 0.0049560200000000, -0.0001751000000000 ] - [ -0.0015559400000000, -0.0049619200000000, 0.0001625100000000 ] - [ -0.0015569500000000, -0.0049266500000000, 0.0001165300000000 ] - [ -0.0016136000000000, -0.0049354400000000, -0.0001873300000000 ] - [ -0.0016249300000000, -0.0047804500000000, -0.0000160200000000 ] - [ -0.0016274900000000, 0.0048797800000000, 0.0001598400000000 ] - [ -0.0015243400000000, 0.0049660700000000, 0.0001280000000000 ] - [ 0.0015481800000000, -0.0049575600000000, 0.0001212800000000 ] - [ 0.0016188200000000, -0.0049013700000000, 0.0001412700000000 ] - [ 0.0017382100000000, 0.0047126800000000, 0.0000362800000000 ] - [ 0.0015301800000000, 0.0049953600000000, -0.0001971000000000 ] - [ 0.0000760500000000, -0.0034208600000000, 0.0025717800000000 ] - [ -0.0009599000000000, -0.0031473000000000, 0.0025934100000000 ] - [ -0.0000863600000000, 0.0033645200000000, -0.0025989400000000 ] - [ 0.0000273700000000, 0.0032880700000000, -0.0025675700000000 ] - [ -0.0001583100000000, -0.0032821200000000, -0.0025983600000000 ] - [ 0.0001933200000000, -0.0031177300000000, -0.0025236000000000 ] - [ -0.0000180900000000, 0.0032691100000000, 0.0026114000000000 ] - [ 0.0000213100000000, 0.0032747900000000, 0.0025528800000000 ] - [ 0.0000356400000000, 0.0032788500000000, -0.0025579900000000 ] - [ 0.0000422700000000, 0.0032634100000000, -0.0025480100000000 ] - [ -0.0000963600000000, -0.0029876800000000, 0.0025522400000000 ] - [ 0.0001165700000000, -0.0033268200000000, 0.0025923600000000 ] - [ -0.0000014900000000, 0.0033097500000000, 0.0025256400000000 ] - [ -0.0000291500000000, 0.0032897700000000, 0.0025855300000000 ] - [ -0.0003257600000000, -0.0036240000000000, -0.0028378200000000 ] - [ 0.0002433200000000, -0.0033521000000000, -0.0026288100000000 ] - [ -0.0003943100000000, 0.0002419300000000, 0.0007464900000000 ] - [ 0.0003260300000000, -0.0000772400000000, 0.0010040700000000 ] - [ -0.0002628600000000, -0.0000015100000000, -0.0011034800000000 ] - [ 0.0000168600000000, 0.0002079100000000, -0.0009571000000000 ] - [ 0.0001335600000000, -0.0002348700000000, -0.0010746000000000 ] - [ -0.0000026500000000, -0.0000691200000000, -0.0012042000000000 ] - [ 0.0000458100000000, 0.0001922400000000, 0.0010539300000000 ] - [ 0.0001143800000000, 0.0001970700000000, 0.0010441900000000 ] - [ 0.0001315000000000, 0.0003112600000000, -0.0011400100000000 ] - [ 0.0001001100000000, 0.0001703200000000, -0.0010038200000000 ] - [ -0.0000539800000000, -0.0001915000000000, 0.0010457300000000 ] - [ 0.0001968300000000, -0.0001222300000000, 0.0011284200000000 ] - [ -0.0001801400000000, 0.0001358800000000, 0.0010020800000000 ] - [ 0.0000113400000000, 0.0001636300000000, 0.0010753700000000 ] - [ -0.0001919000000000, -0.0000658300000000, -0.0008925100000000 ] - [ 0.0000018600000000, -0.0002703300000000, -0.0011575000000000 ] - [ -0.0021101600000000, 0.0041719900000000, 0.0034443800000000 ] - [ 0.0015517200000000, 0.0039356800000000, 0.0036687800000000 ] - [ 0.0008111200000000, -0.0042278800000000, -0.0032643400000000 ] - [ 0.0010210200000000, -0.0042203400000000, -0.0034875700000000 ] - [ -0.0010018500000000, 0.0041792600000000, -0.0034451800000000 ] - [ -0.0008184100000000, 0.0043085600000000, -0.0035233600000000 ] - [ -0.0009094000000000, -0.0041445300000000, 0.0033990900000000 ] - [ -0.0009512400000000, -0.0041521700000000, 0.0033991700000000 ] - [ -0.0009604000000000, -0.0041678300000000, -0.0033568500000000 ] - [ -0.0008838200000000, -0.0041242200000000, -0.0033982100000000 ] - [ -0.0008765600000000, 0.0041897300000000, 0.0033944200000000 ] - [ -0.0009924700000000, 0.0042896000000000, 0.0034323400000000 ] - [ 0.0008897800000000, -0.0041782200000000, 0.0034732400000000 ] - [ 0.0009521600000000, -0.0042061500000000, 0.0033561000000000 ] - [ 0.0009352800000000, 0.0047496500000000, -0.0018524100000000 ] - [ 0.0011998200000000, 0.0041229800000000, -0.0032778100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018918800000000, 0.0016419300000000, -0.0031683500000000 ] - [ 0.0006158100000000, -0.0013090000000000, -0.0041089900000000 ] - [ 0.0005487200000000, 0.0011416700000000, 0.0041803700000000 ] - [ 0.0007871900000000, 0.0009994000000000, 0.0042299900000000 ] - [ -0.0011405400000000, -0.0006465800000000, 0.0043376900000000 ] - [ 0.0000997300000000, -0.0002577800000000, 0.0035012300000000 ] - [ -0.0006486600000000, 0.0013134900000000, -0.0041426900000000 ] - [ -0.0006129700000000, 0.0012418000000000, -0.0040962500000000 ] - [ -0.0005940500000000, 0.0012799700000000, 0.0040791700000000 ] - [ -0.0007055000000000, 0.0012936800000000, 0.0040641100000000 ] - [ -0.0007101600000000, -0.0009419800000000, -0.0040556900000000 ] - [ -0.0006349700000000, -0.0011248500000000, -0.0041128900000000 ] - [ 0.0004828300000000, 0.0010369200000000, -0.0038116300000000 ] - [ 0.0006388200000000, 0.0010965000000000, -0.0040404500000000 ] - [ 0.0009100200000000, -0.0009882000000000, 0.0042914500000000 ] - [ 0.0000338300000000, -0.0005459100000000, 0.0042371300000000 ] - [ 0.0077710500000000, -0.0098891900000000, -0.0004622300000000 ] - [ 0.0089599600000000, -0.0118943100000000, -0.0011843400000000 ] - [ 0.0075973900000000, 0.0094893300000000, 0.0002378900000000 ] - [ 0.0074651600000000, 0.0095980200000000, 0.0003912800000000 ] - [ -0.0075088600000000, -0.0095608100000000, 0.0004872300000000 ] - [ -0.0074459200000000, -0.0095924400000000, 0.0004361500000000 ] - [ -0.0075768600000000, 0.0097076500000000, -0.0003655900000000 ] - [ -0.0075191000000000, 0.0096913800000000, -0.0004248200000000 ] - [ -0.0075252200000000, 0.0097491400000000, 0.0003554700000000 ] - [ -0.0075711600000000, 0.0097146400000000, 0.0004082200000000 ] - [ -0.0074182300000000, -0.0095322500000000, -0.0005109300000000 ] - [ -0.0074885300000000, -0.0095577100000000, -0.0004564900000000 ] - [ 0.0075213900000000, 0.0096131300000000, -0.0003871600000000 ] - [ 0.0070027700000000, 0.0096403900000000, 0.0008850400000000 ] - [ 0.0076852100000000, -0.0098803600000000, 0.0002741600000000 ] - [ 0.0075913600000000, -0.0097416200000000, 0.0003750300000000 ] - [ 0.0001486700000000, 0.0067243700000000, 0.0007506800000000 ] - [ -0.0007014900000000, 0.0065143200000000, 0.0007995400000000 ] - [ -0.0003097600000000, -0.0050582300000000, 0.0068728900000000 ] - [ 0.0000509600000000, -0.0065978800000000, -0.0009672600000000 ] - [ -0.0001142600000000, 0.0068788800000000, -0.0012769500000000 ] - [ -0.0000620300000000, 0.0065850100000000, -0.0010278600000000 ] - [ -0.0000364100000000, -0.0064826800000000, 0.0009991500000000 ] - [ -0.0000754100000000, -0.0064347700000000, 0.0009926300000000 ] - [ 0.0002187700000000, -0.0057132800000000, -0.0015116700000000 ] - [ -0.0000806000000000, -0.0064718800000000, -0.0010081500000000 ] - [ -0.0001053700000000, 0.0066394000000000, 0.0010154800000000 ] - [ -0.0000105100000000, 0.0068817100000000, 0.0011384200000000 ] - [ 0.0000440200000000, -0.0067111100000000, 0.0010779700000000 ] - [ 0.0000960300000000, -0.0066549300000000, 0.0010169800000000 ] - [ 0.0004030800000000, 0.0072606000000000, -0.0002133500000000 ] - [ 0.0000138500000000, 0.0065540400000000, -0.0009469900000000 ] - [ 0.0018808200000000, -0.0517410200000000, -0.0458407700000000 ] - [ -0.0030931300000000, 0.0007006700000000, 0.0019688000000000 ] - [ -0.0030310300000000, -0.0009572200000000, -0.0019845800000000 ] - [ -0.0029951600000000, -0.0009580900000000, -0.0020204800000000 ] - [ 0.0030514000000000, 0.0009088400000000, -0.0019684000000000 ] - [ 0.0030037200000000, 0.0010024300000000, -0.0019678900000000 ] - [ 0.0030239300000000, -0.0005021700000000, 0.0019314900000000 ] - [ 0.0030770200000000, -0.0007385800000000, 0.0019660000000000 ] - [ 0.0030810000000000, -0.0007067100000000, -0.0019587600000000 ] - [ 0.0031416300000000, -0.0005292600000000, -0.0019185900000000 ] - [ 0.0030382800000000, 0.0010543500000000, 0.0019872800000000 ] - [ 0.0030168200000000, 0.0009356200000000, 0.0019715500000000 ] - [ -0.0030230600000000, -0.0010394300000000, 0.0020958200000000 ] - [ -0.0030545600000000, -0.0008467000000000, 0.0019796100000000 ] - [ -0.0030589100000000, 0.0005084500000000, -0.0019721200000000 ] - [ -0.0030941600000000, 0.0005081900000000, -0.0021146700000000 ] - [ -0.0097861700000000, 0.0053747800000000, -0.0037459300000000 ] - [ -0.0057835000000000, 0.0016633100000000, -0.0063233200000000 ] - [ -0.0061320800000000, -0.0018454500000000, 0.0064374300000000 ] - [ -0.0064140600000000, -0.0019261400000000, 0.0059798200000000 ] - [ 0.0062995000000000, 0.0020013400000000, 0.0065477200000000 ] - [ 0.0061685000000000, 0.0019650600000000, 0.0065201300000000 ] - [ 0.0062182100000000, -0.0018702400000000, -0.0061476400000000 ] - [ 0.0061451200000000, -0.0018536700000000, -0.0064461400000000 ] - [ 0.0059797000000000, -0.0017473500000000, 0.0064545900000000 ] - [ 0.0061688000000000, -0.0018635100000000, 0.0064421800000000 ] - [ 0.0059450500000000, 0.0031984400000000, -0.0061897000000000 ] - [ 0.0062423700000000, 0.0019491200000000, -0.0064846300000000 ] - [ -0.0061019000000000, -0.0018388500000000, -0.0064382700000000 ] - [ -0.0062245800000000, -0.0018692200000000, -0.0064287100000000 ] - [ -0.0061284600000000, 0.0018027700000000, 0.0063387800000000 ] - [ -0.0060473700000000, 0.0018493200000000, 0.0060308700000000 ] - [ -0.0035711100000000, 0.0439606100000000, 0.0363900700000000 ] - [ 0.0013609300000000, 0.0050166300000000, 0.0000392600000000 ] - [ 0.0015255500000000, -0.0049574300000000, -0.0001038900000000 ] - [ 0.0017951600000000, -0.0049009400000000, 0.0001129900000000 ] - [ -0.0016856700000000, 0.0048877000000000, -0.0001245900000000 ] - [ -0.0016449700000000, 0.0048705000000000, -0.0000800100000000 ] - [ -0.0014194100000000, -0.0051388800000000, 0.0002724800000000 ] - [ -0.0015472500000000, -0.0049485800000000, 0.0001597800000000 ] - [ -0.0014761800000000, -0.0049809100000000, -0.0001291800000000 ] - [ -0.0015020600000000, -0.0050793600000000, -0.0002994400000000 ] - [ -0.0018184400000000, 0.0046634200000000, 0.0000692900000000 ] - [ -0.0016470600000000, 0.0048713700000000, 0.0000999100000000 ] - [ 0.0013380300000000, -0.0047891000000000, -0.0001413700000000 ] - [ 0.0016070800000000, -0.0049097400000000, 0.0001157500000000 ] - [ 0.0014326200000000, 0.0050420900000000, -0.0000793500000000 ] - [ 0.0014300200000000, 0.0051104400000000, -0.0001917400000000 ] - [ 0.0000438700000000, -0.0031024600000000, 0.0025459900000000 ] - [ 0.0015845900000000, -0.0026867700000000, 0.0021646500000000 ] - [ -0.0000694500000000, 0.0032994300000000, -0.0024168100000000 ] - [ -0.0000099400000000, 0.0033133700000000, -0.0025509300000000 ] - [ 0.0000912800000000, -0.0037929800000000, -0.0028556200000000 ] - [ -0.0000566600000000, -0.0034382400000000, -0.0026162800000000 ] - [ 0.0001279200000000, 0.0032376200000000, 0.0024838800000000 ] - [ -0.0000939900000000, 0.0032554900000000, 0.0025105100000000 ] - [ -0.0001867000000000, 0.0031555100000000, -0.0029622500000000 ] - [ 0.0000231300000000, 0.0032715800000000, -0.0025788100000000 ] - [ -0.0002887300000000, -0.0037003100000000, 0.0026572600000000 ] - [ 0.0003249400000000, -0.0035437400000000, 0.0025532900000000 ] - [ -0.0000529200000000, 0.0032855900000000, 0.0025650200000000 ] - [ 0.0000535400000000, 0.0031692600000000, 0.0025276800000000 ] - [ 0.0003804300000000, -0.0034057300000000, -0.0027127700000000 ] - [ -0.0001866000000000, -0.0030811500000000, -0.0024185600000000 ] - [ 0.0000821500000000, 0.0021969700000000, -0.0007318200000000 ] - [ -0.0002293700000000, -0.0001411500000000, 0.0011007200000000 ] - [ 0.0005540000000000, 0.0005284900000000, -0.0012519000000000 ] - [ -0.0002388200000000, 0.0002886000000000, -0.0011469500000000 ] - [ 0.0001409000000000, -0.0002191300000000, -0.0009658800000000 ] - [ 0.0000564200000000, -0.0003318400000000, -0.0009261700000000 ] - [ 0.0000369600000000, -0.0000617100000000, 0.0009414500000000 ] - [ 0.0001091300000000, 0.0001004500000000, 0.0010341300000000 ] - [ 0.0000221100000000, 0.0000588000000000, -0.0009804800000000 ] - [ 0.0002785700000000, -0.0001345900000000, -0.0007926700000000 ] - [ 0.0002396000000000, -0.0006790100000000, 0.0012259800000000 ] - [ -0.0000455300000000, -0.0002971800000000, 0.0009865300000000 ] - [ -0.0000900300000000, 0.0004494300000000, 0.0010096500000000 ] - [ -0.0000708800000000, 0.0002307300000000, 0.0010474100000000 ] - [ -0.0003481200000000, -0.0001146200000000, -0.0012642200000000 ] - [ 0.0002393400000000, -0.0002014400000000, -0.0011855600000000 ] - [ 0.0013140200000000, 0.0045457800000000, 0.0034413400000000 ] - [ 0.0011442600000000, 0.0045899800000000, 0.0034809800000000 ] - [ 0.0007869500000000, -0.0033084100000000, -0.0037762800000000 ] - [ 0.0009257400000000, -0.0040384000000000, -0.0033917400000000 ] - [ -0.0009229500000000, 0.0038376000000000, -0.0033892900000000 ] - [ -0.0010083200000000, 0.0039045600000000, -0.0032698900000000 ] - [ -0.0009278300000000, -0.0042734300000000, 0.0033888400000000 ] - [ -0.0009354300000000, -0.0043601500000000, 0.0033445000000000 ] - [ -0.0009480500000000, -0.0045187200000000, -0.0032159000000000 ] - [ -0.0009476900000000, -0.0043001900000000, -0.0033711300000000 ] - [ -0.0008876800000000, 0.0039329100000000, 0.0033633900000000 ] - [ -0.0008480600000000, 0.0036396800000000, 0.0033823700000000 ] - [ 0.0009258200000000, -0.0039747400000000, 0.0033276800000000 ] - [ 0.0010005400000000, -0.0039713400000000, 0.0033203700000000 ] - [ 0.0003716200000000, 0.0050536300000000, -0.0001280400000000 ] - [ 0.0008628900000000, 0.0043254500000000, -0.0034697000000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005912800000000, -0.0039763500000000, -0.0049815500000000 ] - [ 0.0006544000000000, -0.0010888800000000, -0.0040622000000000 ] - [ 0.0007216800000000, 0.0012560900000000, 0.0039918700000000 ] - [ 0.0004841400000000, 0.0013973300000000, 0.0039413100000000 ] - [ -0.0001276100000000, -0.0017526700000000, 0.0038275900000000 ] - [ -0.0013739500000000, -0.0021423100000000, 0.0046732400000000 ] - [ -0.0006222000000000, 0.0010827800000000, -0.0040285000000000 ] - [ -0.0006585400000000, 0.0011543500000000, -0.0040744400000000 ] - [ -0.0006767800000000, 0.0011162700000000, 0.0040915600000000 ] - [ -0.0005670400000000, 0.0011028900000000, 0.0041064700000000 ] - [ -0.0005597100000000, -0.0014488900000000, -0.0041168700000000 ] - [ -0.0006380400000000, -0.0012693400000000, -0.0040592300000000 ] - [ 0.0007890700000000, 0.0013602600000000, -0.0043595400000000 ] - [ 0.0006320100000000, 0.0013002100000000, -0.0041293200000000 ] - [ 0.0003596000000000, -0.0014118900000000, 0.0038769800000000 ] - [ 0.0012321500000000, -0.0018440300000000, 0.0039391900000000 ] - [ 0.0072605100000000, -0.0094223200000000, -0.0003618600000000 ] - [ 0.0060677500000000, -0.0073901900000000, 0.0004023200000000 ] - [ 0.0074339500000000, 0.0098195100000000, 0.0005872600000000 ] - [ 0.0075691400000000, 0.0097145500000000, 0.0004333800000000 ] - [ -0.0075230900000000, -0.0097494300000000, 0.0003385200000000 ] - [ -0.0075856600000000, -0.0097181000000000, 0.0003898500000000 ] - [ -0.0074578300000000, 0.0096046600000000, -0.0004589600000000 ] - [ -0.0075152200000000, 0.0096202400000000, -0.0004000400000000 ] - [ -0.0075075300000000, 0.0095631500000000, 0.0004702900000000 ] - [ -0.0074630100000000, 0.0095970400000000, 0.0004163600000000 ] - [ -0.0076149300000000, -0.0097789300000000, -0.0003139100000000 ] - [ -0.0075447000000000, -0.0097529500000000, -0.0003687700000000 ] - [ 0.0075119900000000, 0.0096977900000000, -0.0004381100000000 ] - [ 0.0080239700000000, 0.0096727600000000, -0.0016937000000000 ] - [ 0.0073533200000000, -0.0094334900000000, 0.0005519600000000 ] - [ 0.0074419300000000, -0.0095701800000000, 0.0004496500000000 ] - [ -0.0000373900000000, 0.0063929900000000, 0.0012365500000000 ] - [ 0.0008044900000000, 0.0066052900000000, 0.0011795500000000 ] - [ 0.0004199800000000, -0.0080878400000000, -0.0089597700000000 ] - [ 0.0000615000000000, -0.0065240800000000, -0.0010138900000000 ] - [ 0.0000026100000000, 0.0062411900000000, -0.0007029800000000 ] - [ -0.0000506600000000, 0.0065375300000000, -0.0009546900000000 ] - [ -0.0000761200000000, -0.0066414600000000, 0.0009848300000000 ] - [ -0.0000374800000000, -0.0066886700000000, 0.0009911000000000 ] - [ -0.0003269000000000, -0.0073992100000000, -0.0004762700000000 ] - [ -0.0000322500000000, -0.0066519500000000, -0.0009755200000000 ] - [ -0.0000077500000000, 0.0064845700000000, 0.0009675800000000 ] - [ -0.0001008800000000, 0.0062415000000000, 0.0008428300000000 ] - [ 0.0000682700000000, -0.0064094700000000, 0.0009031300000000 ] - [ 0.0000159700000000, -0.0064671500000000, 0.0009651900000000 ] - [ -0.0002897000000000, 0.0058632300000000, -0.0017667900000000 ] - [ 0.0000978400000000, 0.0065677200000000, -0.0010349800000000 ] - [ -0.0081040400000000, 0.0540612100000000, 0.0513616000000000 ] - [ -0.0030257200000000, 0.0009050400000000, 0.0019711100000000 ] - [ -0.0030869600000000, -0.0006497200000000, -0.0019561200000000 ] - [ -0.0031226400000000, -0.0006482400000000, -0.0019183700000000 ] - [ 0.0030668500000000, 0.0006998000000000, -0.0019743300000000 ] - [ 0.0031140300000000, 0.0006066500000000, -0.0019745300000000 ] - [ 0.0030944300000000, -0.0011035800000000, 0.0020092000000000 ] - [ 0.0030412600000000, -0.0008680400000000, 0.0019751300000000 ] - [ 0.0030374200000000, -0.0008999400000000, -0.0019812600000000 ] - [ 0.0029762900000000, -0.0010785400000000, -0.0020233400000000 ] - [ 0.0030803100000000, 0.0005534300000000, 0.0019529600000000 ] - [ 0.0031010400000000, 0.0006721200000000, 0.0019707900000000 ] - [ -0.0030947800000000, -0.0005691700000000, 0.0018461800000000 ] - [ -0.0030641500000000, -0.0007604500000000, 0.0019613200000000 ] - [ -0.0030631900000000, 0.0010973300000000, -0.0019719500000000 ] - [ -0.0030257600000000, 0.0010971900000000, -0.0018283400000000 ] - [ -0.0024760800000000, -0.0016933400000000, -0.0092406800000000 ] - [ -0.0065546800000000, 0.0020698900000000, -0.0065899400000000 ] - [ -0.0062049000000000, -0.0018877600000000, 0.0064756800000000 ] - [ -0.0059265400000000, -0.0018083900000000, 0.0069277300000000 ] - [ 0.0060351700000000, 0.0017302200000000, 0.0063637800000000 ] - [ 0.0061648000000000, 0.0017666100000000, 0.0063914400000000 ] - [ 0.0061183500000000, -0.0018630100000000, -0.0067645100000000 ] - [ 0.0061899100000000, -0.0018790300000000, -0.0064663100000000 ] - [ 0.0063557400000000, -0.0019834000000000, 0.0064582600000000 ] - [ 0.0061660700000000, -0.0018673200000000, 0.0064698400000000 ] - [ 0.0063885400000000, 0.0005494400000000, -0.0067186100000000 ] - [ 0.0060912600000000, 0.0017822700000000, -0.0064272900000000 ] - [ -0.0062325100000000, -0.0018931600000000, -0.0064733200000000 ] - [ -0.0061119700000000, -0.0018632200000000, -0.0064828700000000 ] - [ -0.0062079000000000, 0.0019298200000000, 0.0065722700000000 ] - [ -0.0062920800000000, 0.0018790400000000, 0.0068830600000000 ] - [ 0.0068237900000000, -0.0349065600000000, -0.0375685400000000 ] - [ 0.0017859000000000, 0.0048350900000000, 0.0002313600000000 ] - [ 0.0016274000000000, -0.0048971400000000, -0.0001677100000000 ] - [ 0.0013562700000000, -0.0049511500000000, -0.0003800100000000 ] - [ -0.0014607700000000, 0.0049667100000000, -0.0001455700000000 ] - [ -0.0015015100000000, 0.0049843400000000, -0.0001896300000000 ] - [ -0.0017307100000000, -0.0047157000000000, -0.0000040200000000 ] - [ -0.0016015900000000, -0.0049068500000000, 0.0001096600000000 ] - [ -0.0016706200000000, -0.0048734000000000, -0.0001409400000000 ] - [ -0.0016435600000000, -0.0047736200000000, 0.0000300700000000 ] - [ -0.0013331200000000, 0.0051860700000000, 0.0001998700000000 ] - [ -0.0015017700000000, 0.0049820000000000, 0.0001692300000000 ] - [ 0.0018051300000000, -0.0050659500000000, 0.0004085000000000 ] - [ 0.0015388100000000, -0.0049448300000000, 0.0001534200000000 ] - [ 0.0017154800000000, 0.0048117600000000, -0.0001861000000000 ] - [ 0.0017210600000000, 0.0047437400000000, -0.0000780900000000 ] - [ -0.0000629900000000, -0.0034649800000000, 0.0025738900000000 ] - [ -0.0016487100000000, -0.0039087600000000, 0.0029634400000000 ] - [ 0.0000458900000000, 0.0032661300000000, -0.0027010200000000 ] - [ -0.0000111200000000, 0.0032511300000000, -0.0025671300000000 ] - [ -0.0000704200000000, -0.0027715200000000, -0.0022640900000000 ] - [ 0.0000791100000000, -0.0031249600000000, -0.0025009900000000 ] - [ -0.0001065300000000, 0.0033253100000000, 0.0026329700000000 ] - [ 0.0001158100000000, 0.0033078100000000, 0.0026069800000000 ] - [ 0.0002088700000000, 0.0034122800000000, -0.0021524800000000 ] - [ -0.0000010600000000, 0.0032916400000000, -0.0025393100000000 ] - [ 0.0003074000000000, -0.0028626400000000, 0.0024618200000000 ] - [ -0.0003005000000000, -0.0030205100000000, 0.0025641500000000 ] - [ 0.0000303000000000, 0.0032783100000000, 0.0025516400000000 ] - [ -0.0000752400000000, 0.0033932100000000, 0.0025898200000000 ] - [ -0.0003971400000000, -0.0031793700000000, -0.0023779900000000 ] - [ 0.0001660600000000, -0.0034830800000000, -0.0026986300000000 ] - [ -0.0002714200000000, -0.0024162400000000, 0.0027457500000000 ] - [ 0.0000671000000000, -0.0002056100000000, 0.0010093200000000 ] - [ -0.0007166800000000, -0.0001823800000000, -0.0008630200000000 ] - [ 0.0000723200000000, 0.0000563600000000, -0.0009647500000000 ] - [ 0.0000225200000000, -0.0001291600000000, -0.0011435500000000 ] - [ 0.0001071900000000, -0.0000159000000000, -0.0011836500000000 ] - [ 0.0001264200000000, 0.0004088000000000, 0.0011683700000000 ] - [ 0.0000554100000000, 0.0002471000000000, 0.0010756900000000 ] - [ 0.0001412700000000, 0.0002899600000000, -0.0011298400000000 ] - [ -0.0001126600000000, 0.0004797700000000, -0.0013145400000000 ] - [ -0.0000765600000000, 0.0003223100000000, 0.0008835300000000 ] - [ 0.0002101500000000, -0.0000510400000000, 0.0011235400000000 ] - [ -0.0000742600000000, -0.0001008600000000, 0.0010993600000000 ] - [ -0.0000930000000000, 0.0001168800000000, 0.0010624700000000 ] - [ 0.0001823100000000, -0.0002320300000000, -0.0008441400000000 ] - [ -0.0004009600000000, -0.0001467900000000, -0.0009243100000000 ] - [ 0.0005545600000000, 0.0037995300000000, 0.0033577200000000 ] - [ 0.0007051600000000, 0.0037478400000000, 0.0033215800000000 ] - [ 0.0010642900000000, -0.0050265300000000, -0.0030337700000000 ] - [ 0.0009255800000000, -0.0042967000000000, -0.0034117700000000 ] - [ -0.0009284500000000, 0.0044968400000000, -0.0034125300000000 ] - [ -0.0008419400000000, 0.0044296300000000, -0.0035329700000000 ] - [ -0.0009232700000000, -0.0040614400000000, 0.0034134600000000 ] - [ -0.0009152700000000, -0.0039750900000000, 0.0034583600000000 ] - [ -0.0009043000000000, -0.0038183600000000, -0.0035849500000000 ] - [ -0.0009027800000000, -0.0040347800000000, -0.0034314700000000 ] - [ -0.0009636400000000, 0.0044007500000000, 0.0034393800000000 ] - [ -0.0010031200000000, 0.0046922500000000, 0.0034198400000000 ] - [ 0.0009243200000000, -0.0043599000000000, 0.0034740000000000 ] - [ 0.0008516100000000, -0.0043624500000000, 0.0034810900000000 ] - [ 0.0014717200000000, 0.0032751800000000, -0.0066361500000000 ] - [ 0.0009888200000000, 0.0040096600000000, -0.0033318000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0015484800000000, 0.0009127000000000, -0.0042353700000000 ] - [ 0.0006061300000000, -0.0011957900000000, -0.0042087900000000 ] - [ 0.0005696900000000, 0.0011912700000000, 0.0042348500000000 ] - [ 0.0008038200000000, 0.0010298500000000, 0.0042635000000000 ] - [ -0.0001039600000000, -0.0018299200000000, 0.0035903900000000 ] - [ -0.0006870400000000, -0.0012384700000000, 0.0040831900000000 ] - [ -0.0006034200000000, 0.0012097800000000, -0.0039619100000000 ] - [ -0.0006042700000000, 0.0011866600000000, -0.0040186700000000 ] - [ -0.0006717200000000, 0.0012057900000000, 0.0041927000000000 ] - [ -0.0006455400000000, 0.0012289700000000, 0.0041836500000000 ] - [ -0.0007451500000000, -0.0014499500000000, -0.0042956400000000 ] - [ -0.0006738400000000, -0.0011383600000000, -0.0042000200000000 ] - [ 0.0005395100000000, 0.0010604200000000, -0.0038356900000000 ] - [ 0.0006247700000000, 0.0011478500000000, -0.0040036500000000 ] - [ 0.0005974000000000, -0.0013377600000000, 0.0038562900000000 ] - [ 0.0003082300000000, -0.0007023800000000, 0.0037441000000000 ] - [ 0.0073402200000000, -0.0096289100000000, -0.0003882400000000 ] - [ 0.0106528500000000, -0.0086894400000000, 0.0031145900000000 ] - [ 0.0064767100000000, 0.0090080700000000, 0.0009491300000000 ] - [ 0.0075224300000000, 0.0096890900000000, 0.0003339000000000 ] - [ -0.0075423300000000, -0.0096511400000000, 0.0004621200000000 ] - [ -0.0074985200000000, -0.0096556300000000, 0.0004514800000000 ] - [ -0.0075335000000000, 0.0096991600000000, -0.0004108300000000 ] - [ -0.0075449500000000, 0.0096608900000000, -0.0003815900000000 ] - [ -0.0074423800000000, 0.0096895400000000, 0.0003474900000000 ] - [ -0.0075735800000000, 0.0096794000000000, 0.0003301800000000 ] - [ -0.0075789300000000, -0.0096296300000000, -0.0004236000000000 ] - [ -0.0074648700000000, -0.0096462000000000, -0.0004558400000000 ] - [ 0.0075808800000000, 0.0096484200000000, -0.0003712400000000 ] - [ 0.0070248200000000, 0.0096376300000000, 0.0010368600000000 ] - [ 0.0077002400000000, -0.0096822700000000, 0.0004611200000000 ] - [ 0.0074442700000000, -0.0096362100000000, 0.0005046500000000 ] - [ 0.0000592800000000, 0.0065555000000000, 0.0010308300000000 ] - [ 0.0004246100000000, 0.0066616700000000, 0.0010263300000000 ] - [ -0.0004990300000000, -0.0005238400000000, 0.0039298500000000 ] - [ 0.0000677000000000, -0.0065783400000000, -0.0010123600000000 ] - [ -0.0000261200000000, 0.0062481100000000, -0.0006927800000000 ] - [ -0.0000468300000000, 0.0065347800000000, -0.0009615400000000 ] - [ -0.0000488000000000, -0.0065081900000000, 0.0010388700000000 ] - [ -0.0000822800000000, -0.0064801500000000, 0.0010399500000000 ] - [ -0.0002049300000000, -0.0069543000000000, -0.0007464600000000 ] - [ -0.0000491500000000, -0.0066001000000000, -0.0010061400000000 ] - [ -0.0000792400000000, 0.0065773200000000, 0.0009238500000000 ] - [ 0.0000346200000000, 0.0064905700000000, 0.0007586000000000 ] - [ 0.0000761300000000, -0.0065371500000000, 0.0010498500000000 ] - [ 0.0000762900000000, -0.0065831900000000, 0.0011234800000000 ] - [ 0.0005375100000000, 0.0075637000000000, 0.0000277500000000 ] - [ 0.0000002700000000, 0.0065675400000000, -0.0009535800000000 ] - [ -0.0040648500000000, -0.0468511000000000, -0.0725541800000000 ] - [ -0.0030918500000000, 0.0008019800000000, 0.0019401300000000 ] - [ -0.0030825700000000, -0.0008521400000000, -0.0019451200000000 ] - [ -0.0030267200000000, -0.0008177500000000, -0.0019451900000000 ] - [ 0.0030639300000000, 0.0008010400000000, -0.0019442000000000 ] - [ 0.0030351200000000, 0.0008006300000000, -0.0019970100000000 ] - [ 0.0030341600000000, -0.0007641400000000, 0.0022163600000000 ] - [ 0.0030641400000000, -0.0007984500000000, 0.0020010600000000 ] - [ 0.0030389500000000, -0.0007920100000000, -0.0019515200000000 ] - [ 0.0031628800000000, -0.0007509700000000, -0.0019910600000000 ] - [ 0.0030559000000000, 0.0008197900000000, 0.0018480700000000 ] - [ 0.0030481100000000, 0.0008039700000000, 0.0019381000000000 ] - [ -0.0030242200000000, -0.0009284800000000, 0.0021484700000000 ] - [ -0.0030639100000000, -0.0008123200000000, 0.0020168500000000 ] - [ -0.0026741500000000, 0.0009468400000000, -0.0019052000000000 ] - [ -0.0032870900000000, 0.0008030600000000, -0.0019055800000000 ] - [ -0.0083367400000000, 0.0030846000000000, -0.0080336400000000 ] - [ -0.0062158100000000, 0.0018852900000000, -0.0065042400000000 ] - [ -0.0062308800000000, -0.0019005700000000, 0.0064691800000000 ] - [ -0.0060466100000000, -0.0019310800000000, 0.0066984900000000 ] - [ 0.0062424400000000, 0.0019357000000000, 0.0064593600000000 ] - [ 0.0061490400000000, 0.0019225200000000, 0.0064336500000000 ] - [ 0.0062332400000000, -0.0018567500000000, -0.0060634800000000 ] - [ 0.0061513600000000, -0.0018626000000000, -0.0064175500000000 ] - [ 0.0059175300000000, -0.0017299500000000, 0.0064657400000000 ] - [ 0.0061884600000000, -0.0018564700000000, 0.0064774000000000 ] - [ 0.0063252200000000, 0.0010409400000000, -0.0067600800000000 ] - [ 0.0062296400000000, 0.0018783200000000, -0.0065023500000000 ] - [ -0.0060560900000000, -0.0018054800000000, -0.0063141600000000 ] - [ -0.0061820200000000, -0.0018376900000000, -0.0063774400000000 ] - [ -0.0061489400000000, 0.0018474900000000, 0.0063490600000000 ] - [ -0.0063996200000000, 0.0016151900000000, 0.0066925300000000 ] - [ 0.0036867900000000, 0.0406556900000000, 0.0554424400000000 ] - [ 0.0016403500000000, 0.0048933900000000, 0.0002069000000000 ] - [ 0.0019273600000000, -0.0048430100000000, 0.0000028100000000 ] - [ 0.0015920400000000, -0.0051483800000000, -0.0000683000000000 ] - [ -0.0016070700000000, 0.0049153300000000, -0.0001647200000000 ] - [ -0.0015725000000000, 0.0049164900000000, -0.0001115100000000 ] - [ -0.0016183400000000, -0.0047769100000000, 0.0000002300000000 ] - [ -0.0015489000000000, -0.0049153500000000, 0.0001189500000000 ] - [ -0.0014465800000000, -0.0049700400000000, -0.0000382700000000 ] - [ -0.0016696400000000, -0.0048658600000000, -0.0001289200000000 ] - [ -0.0014933600000000, 0.0050569600000000, 0.0001661100000000 ] - [ -0.0016322600000000, 0.0049162900000000, 0.0001557100000000 ] - [ 0.0011886000000000, -0.0047845200000000, -0.0002042000000000 ] - [ 0.0015267300000000, -0.0049033200000000, 0.0001134000000000 ] - [ 0.0014751000000000, 0.0049603400000000, -0.0000801000000000 ] - [ 0.0016283500000000, 0.0049289600000000, -0.0002367900000000 ] - [ -0.0002033600000000, -0.0034258900000000, 0.0027295800000000 ] - [ 0.0009985800000000, -0.0023505400000000, 0.0023485100000000 ] - [ 0.0000422200000000, 0.0033202500000000, -0.0027940300000000 ] - [ -0.0000540300000000, 0.0033346800000000, -0.0026476200000000 ] - [ 0.0001219300000000, -0.0036569600000000, -0.0023951300000000 ] - [ 0.0000161800000000, -0.0032688300000000, -0.0025287000000000 ] - [ 0.0000849500000000, 0.0032433400000000, 0.0023898300000000 ] - [ -0.0000736500000000, 0.0032575100000000, 0.0024466800000000 ] - [ -0.0001659100000000, 0.0033787600000000, -0.0030328800000000 ] - [ 0.0000418300000000, 0.0032881500000000, -0.0026037800000000 ] - [ -0.0001687600000000, -0.0035082400000000, 0.0028014200000000 ] - [ 0.0000588100000000, -0.0034130400000000, 0.0027466100000000 ] - [ -0.0000256800000000, 0.0032493800000000, 0.0024441700000000 ] - [ 0.0000226700000000, 0.0031643700000000, 0.0022684400000000 ] - [ -0.0004426100000000, -0.0025750100000000, -0.0021321000000000 ] - [ 0.0000791300000000, -0.0031887700000000, -0.0024706700000000 ] - [ 0.0000500000000000, -0.0018949600000000, 0.0030459000000000 ] - [ -0.0000346700000000, -0.0001203900000000, 0.0011359000000000 ] - [ 0.0005154900000000, 0.0003343100000000, -0.0011832000000000 ] - [ -0.0002442900000000, 0.0001318600000000, -0.0010481800000000 ] - [ 0.0000104100000000, -0.0001438600000000, -0.0011145400000000 ] - [ 0.0001385800000000, 0.0000097700000000, -0.0011227000000000 ] - [ 0.0000124400000000, -0.0000061300000000, 0.0008580500000000 ] - [ 0.0000994400000000, 0.0001462400000000, 0.0009860500000000 ] - [ 0.0001088800000000, 0.0001836300000000, -0.0010641300000000 ] - [ -0.0000096500000000, 0.0002750600000000, -0.0011738000000000 ] - [ 0.0002562000000000, -0.0003718900000000, 0.0015786200000000 ] - [ 0.0000662500000000, -0.0001777800000000, 0.0011375300000000 ] - [ -0.0001204800000000, 0.0003535500000000, 0.0007202300000000 ] - [ -0.0000805600000000, 0.0002097900000000, 0.0009515100000000 ] - [ -0.0003713900000000, -0.0002679400000000, -0.0011182300000000 ] - [ 0.0002442500000000, -0.0003916500000000, -0.0011239400000000 ] - [ 0.0000959400000000, 0.0040428900000000, 0.0041931000000000 ] - [ 0.0010827400000000, 0.0040386400000000, 0.0037562900000000 ] - [ 0.0007235000000000, -0.0036213700000000, -0.0038624900000000 ] - [ 0.0009669500000000, -0.0041664800000000, -0.0034667100000000 ] - [ -0.0009115100000000, 0.0042898900000000, -0.0034182800000000 ] - [ -0.0009054900000000, 0.0041553500000000, -0.0033812600000000 ] - [ -0.0009256100000000, -0.0041924900000000, 0.0033142000000000 ] - [ -0.0009367500000000, -0.0042297300000000, 0.0032756200000000 ] - [ -0.0008759300000000, -0.0041926000000000, -0.0034937800000000 ] - [ -0.0009547000000000, -0.0041812800000000, -0.0034149100000000 ] - [ -0.0009854500000000, 0.0041804600000000, 0.0035643100000000 ] - [ -0.0009375400000000, 0.0043042300000000, 0.0035917600000000 ] - [ 0.0008980000000000, -0.0040860000000000, 0.0031651600000000 ] - [ 0.0010277500000000, -0.0040711300000000, 0.0031434500000000 ] - [ -0.0009674200000000, 0.0074239600000000, 0.0036062600000000 ] - [ 0.0008811500000000, 0.0041040600000000, -0.0033498600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0002757800000000, -0.0033050800000000, -0.0039468400000000 ] - [ 0.0006658200000000, -0.0012018100000000, -0.0039634600000000 ] - [ 0.0007023600000000, 0.0012055700000000, 0.0039364300000000 ] - [ 0.0004655500000000, 0.0013682000000000, 0.0039073100000000 ] - [ -0.0011618800000000, -0.0005722900000000, 0.0045773300000000 ] - [ -0.0005775400000000, -0.0011494600000000, 0.0040833100000000 ] - [ -0.0006676700000000, 0.0011856700000000, -0.0042082000000000 ] - [ -0.0006666200000000, 0.0012086900000000, -0.0041514800000000 ] - [ -0.0005993700000000, 0.0011897400000000, 0.0039784700000000 ] - [ -0.0006260200000000, 0.0011667600000000, 0.0039878000000000 ] - [ -0.0005321100000000, -0.0009435900000000, -0.0038784200000000 ] - [ -0.0005958300000000, -0.0012581400000000, -0.0039704900000000 ] - [ 0.0007326700000000, 0.0013367000000000, -0.0043358500000000 ] - [ 0.0006465400000000, 0.0012487200000000, -0.0041660900000000 ] - [ 0.0006734900000000, -0.0010596000000000, 0.0043130500000000 ] - [ 0.0009638800000000, -0.0016989600000000, 0.0044251500000000 ] - [ 0.0076941000000000, -0.0096820000000000, -0.0004334400000000 ] - [ 0.0042978900000000, -0.0106407900000000, -0.0040083900000000 ] - [ 0.0085664200000000, 0.0103128400000000, -0.0001398200000000 ] - [ 0.0075119000000000, 0.0096230600000000, 0.0004919100000000 ] - [ -0.0074913500000000, -0.0096601300000000, 0.0003630600000000 ] - [ -0.0075341200000000, -0.0096556200000000, 0.0003735900000000 ] - [ -0.0075018000000000, 0.0096138500000000, -0.0004134900000000 ] - [ -0.0074907000000000, 0.0096517900000000, -0.0004426600000000 ] - [ -0.0075928600000000, 0.0096215500000000, 0.0004780800000000 ] - [ -0.0074592700000000, 0.0096321400000000, 0.0004951800000000 ] - [ -0.0074554200000000, -0.0096825200000000, -0.0004006200000000 ] - [ -0.0075697200000000, -0.0096660400000000, -0.0003682800000000 ] - [ 0.0074546000000000, 0.0096639800000000, -0.0004529400000000 ] - [ 0.0080043300000000, 0.0096741300000000, -0.0018411600000000 ] - [ 0.0073335600000000, -0.0096286600000000, 0.0003606600000000 ] - [ 0.0075897700000000, -0.0096756300000000, 0.0003204600000000 ] - [ 0.0000528500000000, 0.0065641500000000, 0.0009541500000000 ] - [ -0.0003123400000000, 0.0064597200000000, 0.0009561800000000 ] - [ 0.0006229900000000, -0.0127834100000000, -0.0060479100000000 ] - [ 0.0000453500000000, -0.0065430100000000, -0.0009681500000000 ] - [ -0.0000866700000000, 0.0068711800000000, -0.0012865800000000 ] - [ -0.0000657300000000, 0.0065866800000000, -0.0010195900000000 ] - [ -0.0000639700000000, -0.0066148200000000, 0.0009441400000000 ] - [ -0.0000308000000000, -0.0066424800000000, 0.0009427200000000 ] - [ 0.0000920900000000, -0.0061688800000000, -0.0012351700000000 ] - [ -0.0000636200000000, -0.0065223300000000, -0.0009751500000000 ] - [ -0.0000337300000000, 0.0065462000000000, 0.0010589900000000 ] - [ -0.0001480100000000, 0.0066337000000000, 0.0012260700000000 ] - [ 0.0000365200000000, -0.0065848100000000, 0.0009329000000000 ] - [ 0.0000358600000000, -0.0065378900000000, 0.0008581400000000 ] - [ -0.0004180600000000, 0.0055694300000000, -0.0019966900000000 ] - [ 0.0001121300000000, 0.0065542100000000, -0.0010271700000000 ] - [ -0.0018641500000000, 0.0503650300000000, 0.0785020800000000 ] - [ -0.0030248700000000, 0.0008047100000000, 0.0019993900000000 ] - [ -0.0030350300000000, -0.0007526900000000, -0.0019955000000000 ] - [ -0.0030918900000000, -0.0007883800000000, -0.0019953100000000 ] - [ 0.0030542000000000, 0.0008059300000000, -0.0019970400000000 ] - [ 0.0030828000000000, 0.0008067400000000, -0.0019449500000000 ] - [ 0.0030839200000000, -0.0008421800000000, 0.0017237800000000 ] - [ 0.0030538900000000, -0.0008067000000000, 0.0019391500000000 ] - [ 0.0030791000000000, -0.0008147800000000, -0.0019885700000000 ] - [ 0.0029541300000000, -0.0008557900000000, -0.0019478900000000 ] - [ 0.0030618700000000, 0.0007861000000000, 0.0020927500000000 ] - [ 0.0030701600000000, 0.0008017900000000, 0.0020026900000000 ] - [ -0.0030931100000000, -0.0006783300000000, 0.0017928500000000 ] - [ -0.0030541700000000, -0.0007935600000000, 0.0019236100000000 ] - [ -0.0034382000000000, 0.0006607900000000, -0.0020353500000000 ] - [ -0.0028320200000000, 0.0008034600000000, -0.0020359000000000 ] - [ -0.0039719900000000, 0.0006734700000000, -0.0048098700000000 ] - [ -0.0061175700000000, 0.0018468200000000, -0.0064074300000000 ] - [ -0.0061051700000000, -0.0018321600000000, 0.0064441500000000 ] - [ -0.0062890600000000, -0.0018015800000000, 0.0062164900000000 ] - [ 0.0060923300000000, 0.0017959600000000, 0.0064519100000000 ] - [ 0.0061853600000000, 0.0018094700000000, 0.0064775900000000 ] - [ 0.0061033900000000, -0.0018766000000000, -0.0068527300000000 ] - [ 0.0061857700000000, -0.0018704500000000, -0.0064950200000000 ] - [ 0.0064214000000000, -0.0020027900000000, 0.0064471400000000 ] - [ 0.0061469800000000, -0.0018747900000000, 0.0064347600000000 ] - [ 0.0060091900000000, 0.0026957600000000, -0.0061510100000000 ] - [ 0.0061063100000000, 0.0018536600000000, -0.0064100700000000 ] - [ -0.0062797800000000, -0.0019267900000000, -0.0065966600000000 ] - [ -0.0061550400000000, -0.0018945500000000, -0.0065342900000000 ] - [ -0.0061859900000000, 0.0018848500000000, 0.0065633900000000 ] - [ -0.0059416100000000, 0.0021120600000000, 0.0062247600000000 ] - [ -0.0006109000000000, -0.0327309000000000, -0.0573372900000000 ] - [ 0.0015041800000000, 0.0049600500000000, 0.0000624400000000 ] - [ 0.0012214000000000, -0.0050116500000000, -0.0002736100000000 ] - [ 0.0015575200000000, -0.0047049000000000, -0.0001992200000000 ] - [ -0.0015386900000000, 0.0049391100000000, -0.0001046000000000 ] - [ -0.0015730800000000, 0.0049382300000000, -0.0001567700000000 ] - [ -0.0015319800000000, -0.0050769000000000, 0.0002683900000000 ] - [ -0.0016001100000000, -0.0049396500000000, 0.0001500400000000 ] - [ -0.0017018900000000, -0.0048826200000000, -0.0002328800000000 ] - [ -0.0014744900000000, -0.0049880500000000, -0.0001405800000000 ] - [ -0.0016557300000000, 0.0047955900000000, 0.0001029400000000 ] - [ -0.0015161400000000, 0.0049362500000000, 0.0001131400000000 ] - [ 0.0019522300000000, -0.0050684100000000, 0.0004687800000000 ] - [ 0.0016189000000000, -0.0049512400000000, 0.0001552500000000 ] - [ 0.0016715500000000, 0.0048939500000000, -0.0001876400000000 ] - [ 0.0015208400000000, 0.0049241900000000, -0.0000306400000000 ] - [ 0.0001803000000000, -0.0031391800000000, 0.0023905500000000 ] - [ -0.0010174600000000, -0.0042218300000000, 0.0027796500000000 ] - [ -0.0000639800000000, 0.0032450400000000, -0.0023248500000000 ] - [ 0.0000322400000000, 0.0032308200000000, -0.0024710000000000 ] - [ -0.0000995300000000, -0.0029076400000000, -0.0027206500000000 ] - [ 0.0000052000000000, -0.0032951000000000, -0.0025880300000000 ] - [ -0.0000643200000000, 0.0033214000000000, 0.0027282300000000 ] - [ 0.0000962300000000, 0.0033073000000000, 0.0026710600000000 ] - [ 0.0001916900000000, 0.0031906000000000, -0.0020729700000000 ] - [ -0.0000204000000000, 0.0032764900000000, -0.0025140000000000 ] - [ 0.0001898500000000, -0.0030552500000000, 0.0023163800000000 ] - [ -0.0000368800000000, -0.0031503600000000, 0.0023705800000000 ] - [ 0.0000032700000000, 0.0033153300000000, 0.0026726900000000 ] - [ -0.0000443000000000, 0.0033992400000000, 0.0028472000000000 ] - [ 0.0004258200000000, -0.0039937300000000, -0.0029712500000000 ] - [ -0.0001029700000000, -0.0033753200000000, -0.0026448600000000 ] - [ -0.0002227300000000, 0.0016062400000000, -0.0009596000000000 ] - [ -0.0001288300000000, -0.0002261500000000, 0.0009746000000000 ] - [ -0.0006858200000000, 0.0000093000000000, -0.0009278300000000 ] - [ 0.0000788900000000, 0.0002128500000000, -0.0010649900000000 ] - [ 0.0001520600000000, -0.0002032900000000, -0.0009960300000000 ] - [ 0.0000266600000000, -0.0003563700000000, -0.0009851200000000 ] - [ 0.0001502500000000, 0.0003526200000000, 0.0012511700000000 ] - [ 0.0000646200000000, 0.0002012700000000, 0.0011243400000000 ] - [ 0.0000544900000000, 0.0001648300000000, -0.0010463700000000 ] - [ 0.0001734600000000, 0.0000734100000000, -0.0009363000000000 ] - [ -0.0000943200000000, 0.0000239100000000, 0.0005263900000000 ] - [ 0.0000967300000000, -0.0001707400000000, 0.0009720400000000 ] - [ -0.0000430800000000, -0.0000057600000000, 0.0013898200000000 ] - [ -0.0000837900000000, 0.0001376100000000, 0.0011588300000000 ] - [ 0.0002055900000000, -0.0000807000000000, -0.0009907200000000 ] - [ -0.0004046600000000, 0.0000424400000000, -0.0009848600000000 ] - [ 0.0017552700000000, 0.0042950100000000, 0.0026162000000000 ] - [ 0.0007620800000000, 0.0042996200000000, 0.0030475600000000 ] - [ 0.0011318800000000, -0.0047215600000000, -0.0029423200000000 ] - [ 0.0008838700000000, -0.0041696800000000, -0.0033371400000000 ] - [ -0.0009387500000000, 0.0040468100000000, -0.0033834900000000 ] - [ -0.0009466600000000, 0.0041790000000000, -0.0034197000000000 ] - [ -0.0009259300000000, -0.0041428400000000, 0.0034883400000000 ] - [ -0.0009137700000000, -0.0041053200000000, 0.0035272000000000 ] - [ -0.0009755200000000, -0.0041416500000000, -0.0033086700000000 ] - [ -0.0008963200000000, -0.0041538500000000, -0.0033875200000000 ] - [ -0.0008666300000000, 0.0041557000000000, 0.0032389600000000 ] - [ -0.0009127600000000, 0.0040298500000000, 0.0032098600000000 ] - [ 0.0009524400000000, -0.0042501800000000, 0.0036373200000000 ] - [ 0.0008256100000000, -0.0042636700000000, 0.0036582900000000 ] - [ 0.0027478200000000, 0.0010444100000000, -0.0101512400000000 ] - [ 0.0009686400000000, 0.0042308700000000, -0.0034514900000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001418700000000, -0.0008615200000000, -0.0038713100000000 ] - [ 0.0008565300000000, -0.0013346800000000, -0.0041777200000000 ] - [ 0.0009388600000000, 0.0011223700000000, 0.0036956900000000 ] - [ 0.0006451700000000, 0.0012807800000000, 0.0041886100000000 ] - [ -0.0005645000000000, -0.0023807000000000, 0.0054268900000000 ] - [ -0.0003230900000000, -0.0010505700000000, 0.0039745100000000 ] - [ -0.0006967700000000, 0.0011670400000000, -0.0040784300000000 ] - [ -0.0005211900000000, 0.0010714100000000, -0.0040262000000000 ] - [ -0.0007005300000000, 0.0011441100000000, 0.0040837700000000 ] - [ -0.0005896300000000, 0.0011200200000000, 0.0041107200000000 ] - [ -0.0006068000000000, -0.0008801700000000, -0.0044094900000000 ] - [ 0.0003002100000000, -0.0024970100000000, -0.0035887700000000 ] - [ 0.0002581500000000, 0.0012136000000000, -0.0043138100000000 ] - [ 0.0008594100000000, 0.0012778000000000, -0.0040181900000000 ] - [ 0.0008061100000000, -0.0009409900000000, 0.0042643700000000 ] - [ 0.0006713500000000, -0.0013727300000000, 0.0040891500000000 ] - [ 0.0082633400000000, -0.0093905900000000, -0.0006894100000000 ] - [ 0.0142326200000000, -0.0136156500000000, 0.0035540000000000 ] - [ 0.0069632300000000, 0.0094905900000000, 0.0004403500000000 ] - [ 0.0077819400000000, 0.0096490300000000, 0.0004121100000000 ] - [ -0.0075539300000000, -0.0096647700000000, 0.0004516600000000 ] - [ -0.0074850600000000, -0.0096872300000000, 0.0003915300000000 ] - [ -0.0076110700000000, 0.0096513400000000, -0.0003687800000000 ] - [ -0.0074538600000000, 0.0096653200000000, -0.0003731300000000 ] - [ -0.0075227700000000, 0.0095791200000000, 0.0004070200000000 ] - [ -0.0074655700000000, 0.0096403700000000, 0.0003713000000000 ] - [ -0.0076669000000000, -0.0095141600000000, -0.0003995900000000 ] - [ -0.0074433500000000, -0.0096699700000000, -0.0004131600000000 ] - [ 0.0075351400000000, 0.0096796500000000, -0.0003667400000000 ] - [ 0.0075771700000000, 0.0096534700000000, -0.0005632400000000 ] - [ 0.0073437600000000, -0.0096721000000000, 0.0002856300000000 ] - [ 0.0076681200000000, -0.0096697700000000, 0.0004722300000000 ] - [ 0.0001968200000000, 0.0069281000000000, 0.0006518200000000 ] - [ 0.0000378900000000, 0.0065119200000000, 0.0009322000000000 ] - [ 0.0006992600000000, -0.0050041300000000, 0.0023972600000000 ] - [ 0.0002406500000000, -0.0065387500000000, -0.0011465800000000 ] - [ -0.0001212200000000, 0.0066767200000000, -0.0010769300000000 ] - [ 0.0000175600000000, 0.0065434400000000, -0.0009344300000000 ] - [ -0.0000877400000000, -0.0066114900000000, 0.0010417500000000 ] - [ -0.0000464900000000, -0.0065836800000000, 0.0010082400000000 ] - [ -0.0000996100000000, -0.0066124100000000, -0.0009802300000000 ] - [ -0.0000166500000000, -0.0065966900000000, -0.0010490300000000 ] - [ 0.0006012800000000, 0.0048152700000000, -0.0002470300000000 ] - [ 0.0000171900000000, 0.0066846100000000, 0.0009843600000000 ] - [ 0.0000419100000000, -0.0065913300000000, 0.0010909000000000 ] - [ 0.0000348700000000, -0.0064568500000000, 0.0009682900000000 ] - [ -0.0000276600000000, 0.0063601800000000, -0.0009931700000000 ] - [ 0.0001007600000000, 0.0065957400000000, -0.0009629400000000 ] - [ -0.0017191400000000, -0.0028256600000000, -0.0001927000000000 ] - [ -0.0027622000000000, 0.0011920300000000, 0.0019207000000000 ] - [ -0.0030303500000000, -0.0005576700000000, -0.0020912700000000 ] - [ -0.0030383900000000, -0.0008401300000000, -0.0019095600000000 ] - [ 0.0030473000000000, 0.0006714600000000, -0.0018953000000000 ] - [ 0.0030926800000000, 0.0008020900000000, -0.0019889900000000 ] - [ 0.0030215200000000, -0.0007527800000000, 0.0019056900000000 ] - [ 0.0030886800000000, -0.0008258500000000, 0.0019875600000000 ] - [ 0.0029426100000000, -0.0009928800000000, -0.0022247600000000 ] - [ 0.0030803800000000, -0.0008019000000000, -0.0019496000000000 ] - [ 0.0030726900000000, 0.0010256700000000, 0.0018108600000000 ] - [ 0.0031104300000000, 0.0007277000000000, 0.0019082900000000 ] - [ -0.0030999300000000, -0.0008690300000000, 0.0020824800000000 ] - [ -0.0030032000000000, -0.0007468200000000, 0.0019564400000000 ] - [ -0.0030142100000000, 0.0009262200000000, -0.0017405600000000 ] - [ -0.0028938200000000, 0.0008423400000000, -0.0019890700000000 ] - [ -0.0807874800000000, 0.0296095100000000, -0.0280984600000000 ] - [ -0.0057804200000000, 0.0018872500000000, -0.0064683800000000 ] - [ -0.0061553500000000, -0.0018198100000000, 0.0064226200000000 ] - [ -0.0061525300000000, -0.0020019300000000, 0.0065340800000000 ] - [ 0.0061360900000000, 0.0018671300000000, 0.0064660200000000 ] - [ 0.0062027100000000, 0.0018343000000000, 0.0064260600000000 ] - [ 0.0061514400000000, -0.0018610800000000, -0.0064131700000000 ] - [ 0.0062139000000000, -0.0018753000000000, -0.0064451500000000 ] - [ 0.0059270700000000, -0.0019073700000000, 0.0065342800000000 ] - [ 0.0063025300000000, -0.0017069800000000, 0.0064613300000000 ] - [ 0.0061392000000000, 0.0017807700000000, -0.0064659400000000 ] - [ 0.0062267700000000, 0.0018498100000000, -0.0064604600000000 ] - [ -0.0062477100000000, -0.0018659500000000, -0.0064545600000000 ] - [ -0.0061143700000000, -0.0018696400000000, -0.0064049100000000 ] - [ -0.0062559300000000, 0.0019864300000000, 0.0070053900000000 ] - [ -0.0062518600000000, 0.0019110500000000, 0.0063680800000000 ] - [ 0.0609538200000000, -0.0161011500000000, 0.0177161500000000 ] - [ 0.0011505300000000, 0.0051169500000000, 0.0000605100000000 ] - [ 0.0016545600000000, -0.0049964600000000, -0.0000936700000000 ] - [ 0.0017101800000000, -0.0053703300000000, 0.0002546200000000 ] - [ -0.0015530400000000, 0.0049800200000000, -0.0001943100000000 ] - [ -0.0015747000000000, 0.0049269400000000, -0.0001313600000000 ] - [ -0.0014733100000000, -0.0050206400000000, 0.0001938500000000 ] - [ -0.0016050500000000, -0.0048835800000000, 0.0001228400000000 ] - [ -0.0009863600000000, -0.0048149500000000, 0.0004097800000000 ] - [ -0.0015892900000000, -0.0049081000000000, -0.0001641800000000 ] - [ -0.0015436600000000, 0.0049235900000000, 0.0001011200000000 ] - [ -0.0016031200000000, 0.0049386400000000, 0.0002332300000000 ] - [ 0.0016025800000000, -0.0048305700000000, 0.0001002800000000 ] - [ 0.0015261100000000, -0.0049658400000000, 0.0001134500000000 ] - [ 0.0016927400000000, 0.0049382200000000, -0.0003324200000000 ] - [ 0.0015024900000000, 0.0049088000000000, -0.0000481200000000 ] - [ 0.0010568100000000, -0.0030034800000000, 0.0025323300000000 ] - [ 0.0001766800000000, -0.0036149600000000, 0.0028505300000000 ] - [ 0.0001336400000000, 0.0032713700000000, -0.0025195600000000 ] - [ -0.0002314000000000, 0.0034866900000000, -0.0027497400000000 ] - [ 0.0001182200000000, -0.0032890400000000, -0.0025768700000000 ] - [ -0.0000958400000000, -0.0032739000000000, -0.0025610700000000 ] - [ 0.0001133800000000, 0.0033594000000000, 0.0026528700000000 ] - [ -0.0000734200000000, 0.0032150000000000, 0.0025085000000000 ] - [ 0.0001052000000000, 0.0033431900000000, -0.0025807700000000 ] - [ -0.0001708000000000, 0.0032841800000000, -0.0024896100000000 ] - [ 0.0000933600000000, -0.0034142800000000, 0.0025753600000000 ] - [ -0.0000661200000000, -0.0031889000000000, 0.0026098800000000 ] - [ -0.0000413900000000, 0.0032526000000000, 0.0025673900000000 ] - [ -0.0000002500000000, 0.0033705900000000, 0.0024583200000000 ] - [ 0.0012200200000000, -0.0030693700000000, -0.0043858700000000 ] - [ -0.0004193300000000, -0.0034127300000000, -0.0026976100000000 ] - [ 0.0002756500000000, 0.0001963100000000, 0.0012765600000000 ] - [ -0.0003118400000000, -0.0002778200000000, 0.0011012800000000 ] - [ 0.0002217400000000, 0.0003186700000000, -0.0002731300000000 ] - [ -0.0006443300000000, -0.0003267600000000, -0.0013076400000000 ] - [ 0.0000043400000000, -0.0000967300000000, -0.0013970900000000 ] - [ 0.0000372100000000, -0.0002379600000000, -0.0010025500000000 ] - [ 0.0001439100000000, 0.0001982400000000, 0.0010318000000000 ] - [ 0.0000300100000000, 0.0002150100000000, 0.0010209600000000 ] - [ 0.0000597400000000, 0.0001881900000000, -0.0010122000000000 ] - [ 0.0001007000000000, 0.0003250600000000, -0.0010665500000000 ] - [ 0.0009925500000000, 0.0018073100000000, 0.0015208900000000 ] - [ -0.0002152200000000, -0.0001759700000000, 0.0011956900000000 ] - [ 0.0000142000000000, 0.0001508900000000, 0.0010825000000000 ] - [ -0.0002061600000000, 0.0001044200000000, 0.0010139200000000 ] - [ 0.0000428800000000, -0.0002426600000000, -0.0011872100000000 ] - [ -0.0001735000000000, -0.0001129700000000, -0.0010361400000000 ] - [ 0.0013576300000000, 0.0033515600000000, 0.0032785400000000 ] - [ 0.0003709500000000, 0.0043985400000000, 0.0038917400000000 ] - [ 0.0014908300000000, -0.0043054700000000, -0.0041994900000000 ] - [ 0.0006642200000000, -0.0042797500000000, -0.0032221000000000 ] - [ -0.0006310900000000, 0.0043085800000000, -0.0035248600000000 ] - [ -0.0011258200000000, 0.0042830000000000, -0.0035005400000000 ] - [ -0.0009398500000000, -0.0041050200000000, 0.0033987700000000 ] - [ -0.0009296100000000, -0.0041594900000000, 0.0033607500000000 ] - [ -0.0008141200000000, -0.0040998700000000, -0.0034239100000000 ] - [ -0.0010222200000000, -0.0041351900000000, -0.0033685400000000 ] - [ -0.0009214300000000, 0.0045748900000000, 0.0034475000000000 ] - [ -0.0009943000000000, 0.0041002100000000, 0.0034023000000000 ] - [ 0.0010383700000000, -0.0042581500000000, 0.0034701800000000 ] - [ 0.0008421900000000, -0.0042125700000000, 0.0033260700000000 ] - [ 0.0010055100000000, 0.0041716900000000, -0.0035367800000000 ] - [ 0.0007776900000000, 0.0040588100000000, -0.0035396900000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011266100000000, -0.0015337200000000, -0.0042977500000000 ] - [ 0.0004148200000000, -0.0010601200000000, -0.0039923700000000 ] - [ 0.0003309100000000, 0.0012740500000000, 0.0044759800000000 ] - [ 0.0006282200000000, 0.0011155800000000, 0.0039836400000000 ] - [ -0.0007138600000000, -0.0000198900000000, 0.0027505600000000 ] - [ -0.0009435900000000, -0.0013440800000000, 0.0041950900000000 ] - [ -0.0005743800000000, 0.0012286000000000, -0.0040920400000000 ] - [ -0.0007503400000000, 0.0013240200000000, -0.0041446300000000 ] - [ -0.0005715900000000, 0.0012511800000000, 0.0040872100000000 ] - [ -0.0006812100000000, 0.0012755900000000, 0.0040600900000000 ] - [ -0.0006689000000000, -0.0015193500000000, -0.0037586500000000 ] - [ -0.0015557600000000, 0.0000733800000000, -0.0045727400000000 ] - [ 0.0010110100000000, 0.0011819900000000, -0.0038577500000000 ] - [ 0.0004126500000000, 0.0011184000000000, -0.0041532900000000 ] - [ 0.0004640700000000, -0.0014546200000000, 0.0039064100000000 ] - [ 0.0006021200000000, -0.0010262200000000, 0.0040822800000000 ] - [ 0.0067869100000000, -0.0099137000000000, -0.0001425300000000 ] - [ 0.0006417100000000, -0.0055727000000000, -0.0044801900000000 ] - [ 0.0080655500000000, 0.0098199900000000, 0.0003838900000000 ] - [ 0.0072507600000000, 0.0096642200000000, 0.0004124800000000 ] - [ -0.0074795500000000, -0.0096466500000000, 0.0003735800000000 ] - [ -0.0075482000000000, -0.0096247100000000, 0.0004329100000000 ] - [ -0.0074247300000000, 0.0096609600000000, -0.0004552500000000 ] - [ -0.0075804000000000, 0.0096470600000000, -0.0004503600000000 ] - [ -0.0075075000000000, 0.0097347600000000, 0.0004197700000000 ] - [ -0.0075685200000000, 0.0096713500000000, 0.0004529500000000 ] - [ -0.0073695600000000, -0.0097977500000000, -0.0004245300000000 ] - [ -0.0075903000000000, -0.0096424600000000, -0.0004112200000000 ] - [ 0.0074988900000000, 0.0096326400000000, -0.0004569600000000 ] - [ 0.0074582400000000, 0.0096585300000000, -0.0002624800000000 ] - [ 0.0076882000000000, -0.0096404100000000, 0.0005378100000000 ] - [ 0.0073667400000000, -0.0096419900000000, 0.0003528100000000 ] - [ -0.0000844200000000, 0.0061939300000000, 0.0013288500000000 ] - [ 0.0000750500000000, 0.0066126000000000, 0.0010512000000000 ] - [ -0.0005756700000000, -0.0081495500000000, -0.0044173400000000 ] - [ -0.0001279100000000, -0.0065830300000000, -0.0008362900000000 ] - [ 0.0000086600000000, 0.0064482200000000, -0.0009077400000000 ] - [ -0.0001302800000000, 0.0065778400000000, -0.0010462500000000 ] - [ -0.0000255600000000, -0.0065123700000000, 0.0009410200000000 ] - [ -0.0000662900000000, -0.0065392200000000, 0.0009742300000000 ] - [ -0.0000135100000000, -0.0065102800000000, -0.0010004500000000 ] - [ -0.0000963500000000, -0.0065257100000000, -0.0009334100000000 ] - [ -0.0007041800000000, 0.0082745200000000, 0.0022010500000000 ] - [ -0.0001273500000000, 0.0064392000000000, 0.0009981500000000 ] - [ 0.0000702400000000, -0.0065304700000000, 0.0008917700000000 ] - [ 0.0000778900000000, -0.0066657100000000, 0.0010141200000000 ] - [ 0.0001395600000000, 0.0067601800000000, -0.0009888200000000 ] - [ 0.0000120900000000, 0.0065265100000000, -0.0010179800000000 ] - [ -0.0044059800000000, 0.0044840900000000, 0.0041727200000000 ] - [ -0.0033527100000000, 0.0004207500000000, 0.0020185000000000 ] - [ -0.0030878200000000, -0.0010476600000000, -0.0018487900000000 ] - [ -0.0030799600000000, -0.0007664200000000, -0.0020347600000000 ] - [ 0.0030701300000000, 0.0009345200000000, -0.0020457900000000 ] - [ 0.0030258300000000, 0.0008050700000000, -0.0019529300000000 ] - [ 0.0030961800000000, -0.0008526600000000, 0.0020352300000000 ] - [ 0.0030294600000000, -0.0007800500000000, 0.0019532500000000 ] - [ 0.0031731600000000, -0.0006174500000000, -0.0017210100000000 ] - [ 0.0030376200000000, -0.0008045400000000, -0.0019907600000000 ] - [ 0.0030454200000000, 0.0005827200000000, 0.0021273700000000 ] - [ 0.0030073800000000, 0.0008772800000000, 0.0020318200000000 ] - [ -0.0030182700000000, -0.0007377500000000, 0.0018590500000000 ] - [ -0.0031149900000000, -0.0008587500000000, 0.0019834600000000 ] - [ -0.0031042500000000, 0.0006819300000000, -0.0021985800000000 ] - [ -0.0032228600000000, 0.0007635600000000, -0.0019522600000000 ] - [ 0.0713694900000000, -0.0272869700000000, 0.0164422400000000 ] - [ -0.0065536600000000, 0.0018443000000000, -0.0064435800000000 ] - [ -0.0061836000000000, -0.0019136600000000, 0.0064902300000000 ] - [ -0.0061808800000000, -0.0017298800000000, 0.0063772500000000 ] - [ 0.0061985900000000, 0.0018644900000000, 0.0064453800000000 ] - [ 0.0061324100000000, 0.0018971200000000, 0.0064855300000000 ] - [ 0.0061849400000000, -0.0018715600000000, -0.0064991400000000 ] - [ 0.0061222200000000, -0.0018576200000000, -0.0064676200000000 ] - [ 0.0064038200000000, -0.0018225800000000, 0.0063784100000000 ] - [ 0.0060337800000000, -0.0020260900000000, 0.0064500900000000 ] - [ 0.0061967800000000, 0.0019510200000000, -0.0064467500000000 ] - [ 0.0061087600000000, 0.0018824900000000, -0.0064517800000000 ] - [ -0.0060892400000000, -0.0018666700000000, -0.0064571600000000 ] - [ -0.0062221400000000, -0.0018629700000000, -0.0065071100000000 ] - [ -0.0060841600000000, 0.0017488200000000, 0.0059172500000000 ] - [ -0.0060802100000000, 0.0018207600000000, 0.0065426800000000 ] - [ -0.0606719100000000, 0.0272729100000000, -0.0186288000000000 ] - [ 0.0019868600000000, 0.0047360300000000, 0.0002107800000000 ] - [ 0.0014990400000000, -0.0048563600000000, -0.0001750500000000 ] - [ 0.0014386500000000, -0.0044872300000000, -0.0005206200000000 ] - [ -0.0015928600000000, 0.0048751600000000, -0.0000749300000000 ] - [ -0.0015715100000000, 0.0049280600000000, -0.0001374700000000 ] - [ -0.0016754700000000, -0.0048351700000000, 0.0000757300000000 ] - [ -0.0015441500000000, -0.0049713600000000, 0.0001455000000000 ] - [ -0.0021475700000000, -0.0050365500000000, -0.0006671800000000 ] - [ -0.0015577900000000, -0.0049444400000000, -0.0001056000000000 ] - [ -0.0016041600000000, 0.0049285000000000, 0.0001665400000000 ] - [ -0.0015457500000000, 0.0049143800000000, 0.0000363200000000 ] - [ 0.0015430500000000, -0.0050238200000000, 0.0001685000000000 ] - [ 0.0016195700000000, -0.0048894200000000, 0.0001551800000000 ] - [ 0.0014595400000000, 0.0049141800000000, 0.0000627000000000 ] - [ 0.0016449100000000, 0.0049473100000000, -0.0002198700000000 ] - [ -0.0010071700000000, -0.0035592600000000, 0.0026026700000000 ] - [ -0.0002177000000000, -0.0029554200000000, 0.0022748000000000 ] - [ -0.0001556600000000, 0.0032942800000000, -0.0025986800000000 ] - [ 0.0002104700000000, 0.0030775600000000, -0.0023669400000000 ] - [ -0.0000964300000000, -0.0032754900000000, -0.0025401300000000 ] - [ 0.0001175900000000, -0.0032909500000000, -0.0025565200000000 ] - [ -0.0000912100000000, 0.0032048400000000, 0.0024648300000000 ] - [ 0.0000937700000000, 0.0033494300000000, 0.0026087800000000 ] - [ -0.0000838200000000, 0.0032182200000000, -0.0025417100000000 ] - [ 0.0001920600000000, 0.0032799500000000, -0.0026268200000000 ] - [ -0.0000708500000000, -0.0031507200000000, 0.0025427900000000 ] - [ 0.0000866500000000, -0.0033753800000000, 0.0025072800000000 ] - [ 0.0000196300000000, 0.0033122400000000, 0.0025496100000000 ] - [ -0.0000219500000000, 0.0031942900000000, 0.0026595700000000 ] - [ -0.0012270900000000, -0.0034969700000000, -0.0007336900000000 ] - [ 0.0003904500000000, -0.0031534300000000, -0.0024231500000000 ] - [ -0.0004428800000000, -0.0005398100000000, 0.0008302400000000 ] - [ 0.0001488200000000, -0.0000720400000000, 0.0010092400000000 ] - [ -0.0003762900000000, 0.0000284300000000, -0.0018369600000000 ] - [ 0.0004813100000000, 0.0006786800000000, -0.0007990400000000 ] - [ 0.0001600600000000, -0.0002496000000000, -0.0007161400000000 ] - [ 0.0001255200000000, -0.0001107400000000, -0.0011074900000000 ] - [ 0.0000202900000000, 0.0001496100000000, 0.0010784300000000 ] - [ 0.0001333700000000, 0.0001326300000000, 0.0010892600000000 ] - [ 0.0001041500000000, 0.0001604800000000, -0.0010981800000000 ] - [ 0.0000618800000000, 0.0000214000000000, -0.0010438900000000 ] - [ -0.0008101700000000, -0.0021526000000000, 0.0005925600000000 ] - [ 0.0003747400000000, -0.0001705200000000, 0.0009167000000000 ] - [ -0.0001782100000000, 0.0001961300000000, 0.0010282800000000 ] - [ 0.0000418500000000, 0.0002424700000000, 0.0010952800000000 ] - [ -0.0002058700000000, -0.0001052300000000, -0.0009235300000000 ] - [ 0.0000081700000000, -0.0002341900000000, -0.0010738700000000 ] - [ 0.0005017400000000, 0.0049796600000000, 0.0035245400000000 ] - [ 0.0014807400000000, 0.0039340900000000, 0.0029063500000000 ] - [ 0.0003526700000000, -0.0040237400000000, -0.0026035500000000 ] - [ 0.0011871700000000, -0.0040565900000000, -0.0035768400000000 ] - [ -0.0012186000000000, 0.0040269400000000, -0.0032772500000000 ] - [ -0.0007284400000000, 0.0040545300000000, -0.0033040500000000 ] - [ -0.0009113800000000, -0.0042299500000000, 0.0034040300000000 ] - [ -0.0009218500000000, -0.0041763100000000, 0.0034416000000000 ] - [ -0.0010358500000000, -0.0042355200000000, -0.0033791600000000 ] - [ -0.0008299400000000, -0.0042003100000000, -0.0034335000000000 ] - [ -0.0009280800000000, 0.0037649600000000, 0.0033554500000000 ] - [ -0.0008587700000000, 0.0042341400000000, 0.0034012600000000 ] - [ 0.0008132900000000, -0.0040779700000000, 0.0033322400000000 ] - [ 0.0010080200000000, -0.0041230500000000, 0.0034773700000000 ] - [ 0.0008442700000000, 0.0041675000000000, -0.0032585200000000 ] - [ 0.0010727900000000, 0.0042749100000000, -0.0032645400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001065700000000, -0.0004557100000000, -0.0035670900000000 ] - [ 0.0006355800000000, -0.0010552800000000, -0.0040139200000000 ] - [ 0.0007211400000000, 0.0010733200000000, 0.0039488100000000 ] - [ 0.0006381400000000, 0.0010741200000000, 0.0039916800000000 ] - [ -0.0012702600000000, -0.0004134600000000, 0.0028980700000000 ] - [ -0.0006243900000000, -0.0013281000000000, 0.0040794300000000 ] - [ -0.0006464000000000, 0.0013409400000000, -0.0040808300000000 ] - [ -0.0006688200000000, 0.0013178500000000, -0.0041099900000000 ] - [ -0.0006390900000000, 0.0013551500000000, 0.0041097100000000 ] - [ -0.0006112100000000, 0.0013075200000000, 0.0041040400000000 ] - [ -0.0000104700000000, -0.0011956500000000, -0.0046226900000000 ] - [ -0.0010520100000000, -0.0007812500000000, -0.0043064800000000 ] - [ 0.0006571700000000, 0.0010430500000000, -0.0041587700000000 ] - [ 0.0005750200000000, 0.0010719800000000, -0.0041690700000000 ] - [ 0.0009800600000000, -0.0006566200000000, 0.0044759600000000 ] - [ 0.0006038100000000, -0.0010116700000000, 0.0041490100000000 ] - [ 0.0078361500000000, -0.0097798800000000, -0.0004211000000000 ] - [ 0.0019219500000000, -0.0113737800000000, -0.0027073100000000 ] - [ 0.0078711000000000, 0.0104449000000000, -0.0001977300000000 ] - [ 0.0074809400000000, 0.0096831400000000, 0.0003812500000000 ] - [ -0.0074702200000000, -0.0096093200000000, 0.0004204700000000 ] - [ -0.0075328800000000, -0.0096226400000000, 0.0004438400000000 ] - [ -0.0075339300000000, 0.0096704000000000, -0.0005044200000000 ] - [ -0.0075072600000000, 0.0096650500000000, -0.0004565000000000 ] - [ -0.0066374200000000, 0.0098031200000000, 0.0009289600000000 ] - [ -0.0075707900000000, 0.0096862000000000, 0.0004675900000000 ] - [ -0.0077460700000000, -0.0088862400000000, -0.0002232300000000 ] - [ -0.0074559600000000, -0.0096090200000000, -0.0004037600000000 ] - [ 0.0075261700000000, 0.0096474500000000, -0.0004025800000000 ] - [ 0.0074976900000000, 0.0096527100000000, -0.0003681700000000 ] - [ 0.0074677000000000, -0.0097406900000000, 0.0003020100000000 ] - [ 0.0075367200000000, -0.0096965200000000, 0.0003513500000000 ] - [ 0.0003074800000000, 0.0072896700000000, 0.0003326100000000 ] - [ 0.0000309100000000, 0.0066238400000000, 0.0009782400000000 ] - [ 0.0030980700000000, -0.0086974900000000, 0.0002736600000000 ] - [ -0.0000777000000000, -0.0066680200000000, -0.0009326000000000 ] - [ -0.0000302500000000, 0.0065654100000000, -0.0011184400000000 ] - [ -0.0000978700000000, 0.0065346300000000, -0.0010297800000000 ] - [ -0.0000359900000000, -0.0064608200000000, 0.0009611700000000 ] - [ -0.0000524300000000, -0.0064818600000000, 0.0009499100000000 ] - [ -0.0000359400000000, -0.0063286900000000, -0.0008537900000000 ] - [ -0.0000666700000000, -0.0064699700000000, -0.0009705500000000 ] - [ -0.0009341800000000, 0.0073445400000000, 0.0017079500000000 ] - [ -0.0000292300000000, 0.0064229400000000, 0.0009727100000000 ] - [ 0.0000593400000000, -0.0067469800000000, 0.0010900500000000 ] - [ 0.0000587400000000, -0.0066564500000000, 0.0009823700000000 ] - [ 0.0000459200000000, 0.0066663700000000, -0.0009813300000000 ] - [ 0.0000645100000000, 0.0065904800000000, -0.0009843300000000 ] - [ -0.0083216900000000, 0.0043628000000000, 0.0031906800000000 ] - [ -0.0031754900000000, 0.0006005800000000, 0.0019886800000000 ] - [ -0.0030619800000000, -0.0008638000000000, -0.0020352100000000 ] - [ -0.0030872800000000, -0.0007819000000000, -0.0020044300000000 ] - [ 0.0030014100000000, 0.0009386800000000, -0.0020400800000000 ] - [ 0.0030477400000000, 0.0009027500000000, -0.0020267200000000 ] - [ 0.0030547700000000, -0.0008054200000000, 0.0019590000000000 ] - [ 0.0030472400000000, -0.0007903200000000, 0.0019663900000000 ] - [ 0.0030890700000000, -0.0006853000000000, -0.0018343500000000 ] - [ 0.0030672000000000, -0.0008015200000000, -0.0019610500000000 ] - [ 0.0032904300000000, 0.0021180500000000, 0.0011494700000000 ] - [ 0.0030005100000000, 0.0008860300000000, 0.0019826400000000 ] - [ -0.0030638100000000, -0.0007767600000000, 0.0019099300000000 ] - [ -0.0030727200000000, -0.0008064800000000, 0.0019419700000000 ] - [ -0.0029759500000000, 0.0007877800000000, -0.0017230300000000 ] - [ -0.0031267000000000, 0.0007395300000000, -0.0019518400000000 ] - [ 0.0225266000000000, -0.0309601900000000, -0.0033030900000000 ] - [ -0.0061454800000000, 0.0017586600000000, -0.0063703200000000 ] - [ -0.0060323800000000, -0.0017596100000000, 0.0063850500000000 ] - [ -0.0062146700000000, -0.0017597000000000, 0.0064073300000000 ] - [ 0.0061668200000000, 0.0019603200000000, 0.0064662000000000 ] - [ 0.0061994900000000, 0.0019268600000000, 0.0064773900000000 ] - [ 0.0061739400000000, -0.0018983600000000, -0.0065453800000000 ] - [ 0.0061592500000000, -0.0018881700000000, -0.0064862900000000 ] - [ 0.0061257900000000, -0.0021982800000000, 0.0068167900000000 ] - [ 0.0063260300000000, -0.0021486900000000, 0.0065377300000000 ] - [ 0.0062526900000000, 0.0020914400000000, -0.0065115300000000 ] - [ 0.0061848100000000, 0.0019873800000000, -0.0064892400000000 ] - [ -0.0061687900000000, -0.0018435600000000, -0.0064517800000000 ] - [ -0.0061648000000000, -0.0018420100000000, -0.0064723300000000 ] - [ -0.0061231100000000, 0.0017549600000000, 0.0061533400000000 ] - [ -0.0060479900000000, 0.0017545800000000, 0.0063892000000000 ] - [ -0.0196741300000000, 0.0258682900000000, -0.0025988800000000 ] - [ 0.0015054600000000, 0.0050024400000000, 0.0001416200000000 ] - [ 0.0012431900000000, -0.0048699400000000, 0.0000231100000000 ] - [ 0.0015144000000000, -0.0047974800000000, -0.0002427300000000 ] - [ -0.0016034200000000, 0.0048723300000000, -0.0000643800000000 ] - [ -0.0016199600000000, 0.0048466200000000, -0.0000926400000000 ] - [ -0.0015774400000000, -0.0049480500000000, 0.0001887700000000 ] - [ -0.0015843000000000, -0.0049377400000000, 0.0001363200000000 ] - [ -0.0018434300000000, -0.0049953300000000, -0.0004191000000000 ] - [ -0.0018468600000000, -0.0045492600000000, -0.0000510700000000 ] - [ -0.0018134900000000, 0.0045454400000000, -0.0001040000000000 ] - [ -0.0016374600000000, 0.0048829700000000, 0.0001002700000000 ] - [ 0.0015786800000000, -0.0049681900000000, 0.0001634500000000 ] - [ 0.0015747700000000, -0.0049423100000000, 0.0001494900000000 ] - [ 0.0014842200000000, 0.0050550800000000, -0.0003533400000000 ] - [ 0.0015161400000000, 0.0050039200000000, -0.0001315200000000 ] - [ -0.0003644800000000, -0.0034209500000000, 0.0024791800000000 ] - [ -0.0001805600000000, -0.0027327000000000, 0.0022876300000000 ] - [ 0.0000117800000000, 0.0030668200000000, -0.0024556200000000 ] - [ 0.0000283000000000, 0.0031293200000000, -0.0024525200000000 ] - [ 0.0000513300000000, -0.0036837100000000, -0.0025540700000000 ] - [ -0.0000442500000000, -0.0035139700000000, -0.0025976300000000 ] - [ 0.0000247300000000, 0.0034167200000000, 0.0024816300000000 ] - [ 0.0000336500000000, 0.0033834900000000, 0.0025687000000000 ] - [ 0.0000030900000000, 0.0033915700000000, -0.0027117000000000 ] - [ 0.0000625500000000, 0.0034418300000000, -0.0026475700000000 ] - [ 0.0001095300000000, -0.0038758100000000, 0.0026591900000000 ] - [ -0.0000040200000000, -0.0034490100000000, 0.0025895800000000 ] - [ 0.0000000500000000, 0.0032040000000000, 0.0026134200000000 ] - [ -0.0000089300000000, 0.0031934700000000, 0.0026066000000000 ] - [ 0.0002001700000000, -0.0024253700000000, -0.0027374900000000 ] - [ 0.0001120300000000, -0.0031031600000000, -0.0025102300000000 ] - [ 0.0000738200000000, -0.0006919800000000, 0.0010752200000000 ] - [ -0.0002781200000000, -0.0002665300000000, 0.0010480200000000 ] - [ -0.0001775700000000, 0.0006858400000000, -0.0009182900000000 ] - [ 0.0002121000000000, 0.0006203400000000, -0.0008637700000000 ] - [ 0.0002010000000000, -0.0001498600000000, -0.0007868900000000 ] - [ -0.0000318000000000, -0.0001638700000000, -0.0008683500000000 ] - [ 0.0000754100000000, 0.0000889700000000, 0.0010530800000000 ] - [ 0.0000835800000000, 0.0001117800000000, 0.0010636800000000 ] - [ 0.0001550400000000, -0.0001452900000000, -0.0010526500000000 ] - [ 0.0000135600000000, -0.0000615400000000, -0.0011168500000000 ] - [ 0.0009524700000000, 0.0052881200000000, 0.0022022200000000 ] - [ 0.0001588800000000, -0.0000993900000000, 0.0009802500000000 ] - [ -0.0000884200000000, 0.0002522700000000, 0.0011423800000000 ] - [ -0.0000704800000000, 0.0002358400000000, 0.0011312700000000 ] - [ -0.0000704500000000, -0.0002526400000000, -0.0012375600000000 ] - [ -0.0000696400000000, -0.0002106700000000, -0.0010898800000000 ] - [ 0.0012955600000000, 0.0043673200000000, 0.0034644500000000 ] - [ 0.0011603700000000, 0.0040377400000000, 0.0031613800000000 ] - [ 0.0007978500000000, -0.0040351200000000, -0.0028749500000000 ] - [ 0.0008939900000000, -0.0040907600000000, -0.0033345500000000 ] - [ -0.0009319800000000, 0.0040337600000000, -0.0029663200000000 ] - [ -0.0008788100000000, 0.0040832600000000, -0.0033240200000000 ] - [ -0.0009001100000000, -0.0042334600000000, 0.0033894400000000 ] - [ -0.0009297400000000, -0.0042124200000000, 0.0034049400000000 ] - [ -0.0009339300000000, -0.0043221500000000, -0.0036832900000000 ] - [ -0.0009242800000000, -0.0042436000000000, -0.0034401100000000 ] - [ -0.0006154500000000, 0.0039109400000000, 0.0034717200000000 ] - [ -0.0014039400000000, 0.0040223800000000, 0.0034628300000000 ] - [ 0.0009224900000000, -0.0041281100000000, 0.0034748500000000 ] - [ 0.0009385000000000, -0.0041249300000000, 0.0034694800000000 ] - [ 0.0009765600000000, 0.0042249900000000, -0.0036669400000000 ] - [ 0.0008277700000000, 0.0042684300000000, -0.0034668100000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011548600000000, -0.0019380300000000, -0.0045978900000000 ] - [ 0.0006371700000000, -0.0013423000000000, -0.0041568100000000 ] - [ 0.0005471300000000, 0.0013242200000000, 0.0042251300000000 ] - [ 0.0006336200000000, 0.0013228400000000, 0.0041794000000000 ] - [ 0.0000085900000000, -0.0019971300000000, 0.0052916400000000 ] - [ -0.0006447200000000, -0.0010641300000000, 0.0040903500000000 ] - [ -0.0006255600000000, 0.0010543200000000, -0.0040907800000000 ] - [ -0.0006018100000000, 0.0010767700000000, -0.0040616700000000 ] - [ -0.0006321000000000, 0.0010397500000000, 0.0040600800000000 ] - [ -0.0006602100000000, 0.0010873200000000, 0.0040661300000000 ] - [ -0.0012666500000000, -0.0011986800000000, -0.0035394400000000 ] - [ -0.0002169300000000, -0.0016179400000000, -0.0038632600000000 ] - [ 0.0006147100000000, 0.0013542900000000, -0.0040100000000000 ] - [ 0.0006970000000000, 0.0013251200000000, -0.0040020500000000 ] - [ 0.0002983000000000, -0.0017337300000000, 0.0037025200000000 ] - [ 0.0006676200000000, -0.0013883500000000, 0.0040224500000000 ] - [ 0.0071946300000000, -0.0095344700000000, -0.0004037900000000 ] - [ 0.0130841600000000, -0.0079559400000000, 0.0018659100000000 ] - [ 0.0071594900000000, 0.0088779600000000, 0.0010148300000000 ] - [ 0.0075537300000000, 0.0096284100000000, 0.0004434100000000 ] - [ -0.0075626200000000, -0.0097015700000000, 0.0004049500000000 ] - [ -0.0075008000000000, -0.0096891900000000, 0.0003810600000000 ] - [ -0.0075022000000000, 0.0096420100000000, -0.0003183300000000 ] - [ -0.0075272000000000, 0.0096473200000000, -0.0003672800000000 ] - [ -0.0084096300000000, 0.0095084900000000, -0.0001113600000000 ] - [ -0.0074629400000000, 0.0096255100000000, 0.0003563200000000 ] - [ -0.0072852300000000, -0.0104382200000000, -0.0006049900000000 ] - [ -0.0075782500000000, -0.0097033800000000, -0.0004213200000000 ] - [ 0.0075081000000000, 0.0096642700000000, -0.0004217900000000 ] - [ 0.0075380600000000, 0.0096587500000000, -0.0004593100000000 ] - [ 0.0075632400000000, -0.0095727100000000, 0.0005208400000000 ] - [ 0.0074995300000000, -0.0096164000000000, 0.0004733700000000 ] - [ -0.0001915700000000, 0.0058406800000000, 0.0016376400000000 ] - [ 0.0000814200000000, 0.0064965800000000, 0.0010031500000000 ] - [ -0.0029693600000000, -0.0044235900000000, -0.0022683800000000 ] - [ 0.0001903300000000, -0.0064533100000000, -0.0010489400000000 ] - [ -0.0000828200000000, 0.0065628400000000, -0.0008683800000000 ] - [ -0.0000144300000000, 0.0065873800000000, -0.0009514200000000 ] - [ -0.0000766700000000, -0.0066622400000000, 0.0010212900000000 ] - [ -0.0000601400000000, -0.0066417700000000, 0.0010329400000000 ] - [ -0.0000774300000000, -0.0067950400000000, -0.0011300200000000 ] - [ -0.0000452900000000, -0.0066528100000000, -0.0010119600000000 ] - [ 0.0008388400000000, 0.0057663600000000, 0.0002628900000000 ] - [ -0.0000830400000000, 0.0067018500000000, 0.0010108500000000 ] - [ 0.0000526700000000, -0.0063759500000000, 0.0008927500000000 ] - [ 0.0000536900000000, -0.0064650000000000, 0.0009993200000000 ] - [ 0.0000654700000000, 0.0064522100000000, -0.0010001300000000 ] - [ 0.0000483200000000, 0.0065308400000000, -0.0009963400000000 ] - [ 0.0020753300000000, -0.0027054700000000, 0.0007782600000000 ] - [ -0.0029398200000000, 0.0010070100000000, 0.0019501500000000 ] - [ -0.0030562500000000, -0.0007450400000000, -0.0019059900000000 ] - [ -0.0030305400000000, -0.0008245900000000, -0.0019363400000000 ] - [ 0.0031167800000000, 0.0006680000000000, -0.0019002800000000 ] - [ 0.0030700900000000, 0.0007047400000000, -0.0019139800000000 ] - [ 0.0030633000000000, -0.0007977600000000, 0.0019788400000000 ] - [ 0.0030709800000000, -0.0008155900000000, 0.0019740700000000 ] - [ 0.0030286600000000, -0.0009212500000000, -0.0021073300000000 ] - [ 0.0030507200000000, -0.0008053800000000, -0.0019795800000000 ] - [ 0.0028236300000000, -0.0005312000000000, 0.0028043700000000 ] - [ 0.0031179200000000, 0.0007200300000000, 0.0019582400000000 ] - [ -0.0030543500000000, -0.0008310400000000, 0.0020311600000000 ] - [ -0.0030450400000000, -0.0008005300000000, 0.0019986700000000 ] - [ -0.0031447700000000, 0.0008175300000000, -0.0022200800000000 ] - [ -0.0029897900000000, 0.0008663200000000, -0.0019891500000000 ] - [ -0.0343399900000000, 0.0349239000000000, -0.0095004300000000 ] - [ -0.0061884400000000, 0.0019731800000000, -0.0065410300000000 ] - [ -0.0063043000000000, -0.0019743600000000, 0.0065274300000000 ] - [ -0.0061207600000000, -0.0019744200000000, 0.0065052600000000 ] - [ 0.0061689100000000, 0.0017712100000000, 0.0064465500000000 ] - [ 0.0061357600000000, 0.0018041800000000, 0.0064341400000000 ] - [ 0.0061633200000000, -0.0018345100000000, -0.0063667500000000 ] - [ 0.0061768500000000, -0.0018443500000000, -0.0064264300000000 ] - [ 0.0062101300000000, -0.0015293700000000, 0.0060901200000000 ] - [ 0.0060065300000000, -0.0015802500000000, 0.0063723200000000 ] - [ 0.0060816200000000, 0.0016382600000000, -0.0064004300000000 ] - [ 0.0061514000000000, 0.0017444800000000, -0.0064230400000000 ] - [ -0.0061680900000000, -0.0018892600000000, -0.0064606900000000 ] - [ -0.0061716300000000, -0.0018907000000000, -0.0064396700000000 ] - [ -0.0062129300000000, 0.0019774800000000, 0.0067639500000000 ] - [ -0.0062853200000000, 0.0019772000000000, 0.0065212100000000 ] - [ 0.0224608600000000, -0.0160029600000000, 0.0028167600000000 ] - [ 0.0016428100000000, 0.0048511400000000, 0.0001260700000000 ] - [ 0.0019069100000000, -0.0049814700000000, -0.0002881300000000 ] - [ 0.0016357200000000, -0.0050588700000000, -0.0000229200000000 ] - [ -0.0015430300000000, 0.0049824600000000, -0.0002048100000000 ] - [ -0.0015263900000000, 0.0050089400000000, -0.0001767100000000 ] - [ -0.0015698200000000, -0.0049104000000000, 0.0000825900000000 ] - [ -0.0015643800000000, -0.0049177500000000, 0.0001324300000000 ] - [ -0.0013007300000000, -0.0048586600000000, 0.0001527600000000 ] - [ -0.0012943000000000, -0.0053111700000000, -0.0002199800000000 ] - [ -0.0013312200000000, 0.0053126800000000, 0.0003749700000000 ] - [ -0.0015114300000000, 0.0049700300000000, 0.0001682900000000 ] - [ 0.0015681200000000, -0.0048858500000000, 0.0001047900000000 ] - [ 0.0015712400000000, -0.0049126500000000, 0.0001183600000000 ] - [ 0.0016671900000000, 0.0047988000000000, 0.0000848100000000 ] - [ 0.0016303100000000, 0.0048516500000000, -0.0001352100000000 ] - [ 0.0003393300000000, -0.0031396300000000, 0.0026369500000000 ] - [ 0.0001550900000000, -0.0038400300000000, 0.0028334900000000 ] - [ -0.0000331700000000, 0.0034987500000000, -0.0026610100000000 ] - [ -0.0000511000000000, 0.0034368600000000, -0.0026659600000000 ] - [ -0.0000273700000000, -0.0028798200000000, -0.0025658400000000 ] - [ 0.0000641600000000, -0.0030527100000000, -0.0025208900000000 ] - [ -0.0000025200000000, 0.0031464300000000, 0.0026369200000000 ] - [ -0.0000127100000000, 0.0031800000000000, 0.0025494700000000 ] - [ 0.0000186800000000, 0.0031703600000000, -0.0024041700000000 ] - [ -0.0000404600000000, 0.0031207500000000, -0.0024691300000000 ] - [ -0.0000885000000000, -0.0026892500000000, 0.0024561700000000 ] - [ 0.0000254000000000, -0.0031144200000000, 0.0025278500000000 ] - [ -0.0000222700000000, 0.0033613100000000, 0.0025042200000000 ] - [ -0.0000130600000000, 0.0033725300000000, 0.0025109200000000 ] - [ -0.0002176000000000, -0.0041420700000000, -0.0023794700000000 ] - [ -0.0001368300000000, -0.0034629400000000, -0.0026083100000000 ] - [ -0.0002354000000000, 0.0003514600000000, 0.0010353200000000 ] - [ 0.0001110500000000, -0.0000804400000000, 0.0010636300000000 ] - [ 0.0000177100000000, -0.0003390600000000, -0.0011962400000000 ] - [ -0.0003776600000000, -0.0002749700000000, -0.0012464900000000 ] - [ -0.0000367100000000, -0.0001979200000000, -0.0013250100000000 ] - [ 0.0001948700000000, -0.0001859500000000, -0.0012430700000000 ] - [ 0.0000887900000000, 0.0002583900000000, 0.0010571700000000 ] - [ 0.0000802200000000, 0.0002358500000000, 0.0010464100000000 ] - [ 0.0000060500000000, 0.0004932000000000, -0.0010548300000000 ] - [ 0.0001512000000000, 0.0004113500000000, -0.0009921800000000 ] - [ -0.0008540500000000, -0.0059352400000000, -0.0001608800000000 ] - [ 0.0000039800000000, -0.0002491700000000, 0.0011301700000000 ] - [ -0.0000756100000000, 0.0000949300000000, 0.0009686800000000 ] - [ -0.0000934900000000, 0.0001108800000000, 0.0009779800000000 ] - [ -0.0000921000000000, -0.0000936100000000, -0.0008750800000000 ] - [ -0.0000952600000000, -0.0001354700000000, -0.0010205500000000 ] - [ 0.0005885400000000, 0.0040474800000000, 0.0033495300000000 ] - [ 0.0006874900000000, 0.0042988100000000, 0.0036421400000000 ] - [ 0.0010535200000000, -0.0042997100000000, -0.0039318500000000 ] - [ 0.0009573600000000, -0.0042447700000000, -0.0034678000000000 ] - [ -0.0009195100000000, 0.0042979500000000, -0.0038410200000000 ] - [ -0.0009732700000000, 0.0042510800000000, -0.0034788200000000 ] - [ -0.0009508600000000, -0.0041025200000000, 0.0034133800000000 ] - [ -0.0009216900000000, -0.0041238000000000, 0.0033977800000000 ] - [ -0.0009170900000000, -0.0040130000000000, -0.0031135900000000 ] - [ -0.0009268700000000, -0.0040918700000000, -0.0033614600000000 ] - [ -0.0012383900000000, 0.0044237800000000, 0.0033294000000000 ] - [ -0.0004409700000000, 0.0043119200000000, 0.0033365300000000 ] - [ 0.0009293300000000, -0.0042073300000000, 0.0033276500000000 ] - [ 0.0009121700000000, -0.0042108600000000, 0.0033334800000000 ] - [ 0.0008724200000000, 0.0041155200000000, -0.0031351300000000 ] - [ 0.0010223600000000, 0.0040683800000000, -0.0033376000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005180800000000, -0.0011918400000000, -0.0041295700000000 ] - [ 0.0007399500000000, -0.0013121600000000, -0.0042115700000000 ] - [ -0.0000206400000000, 0.0014354600000000, 0.0050736200000000 ] - [ 0.0006788200000000, 0.0012946000000000, 0.0042821100000000 ] - [ 0.0000578100000000, -0.0023175200000000, 0.0045616200000000 ] - [ -0.0006164600000000, -0.0011976100000000, 0.0039845500000000 ] - [ -0.0006195900000000, 0.0011061200000000, -0.0040119700000000 ] - [ -0.0006117600000000, 0.0011211000000000, -0.0040268200000000 ] - [ -0.0006563100000000, 0.0011412800000000, 0.0041278000000000 ] - [ -0.0006493500000000, 0.0011473500000000, 0.0041383400000000 ] - [ -0.0011983600000000, -0.0017339700000000, -0.0045283900000000 ] - [ -0.0003599800000000, -0.0016143200000000, -0.0040633400000000 ] - [ 0.0009342700000000, 0.0014001500000000, -0.0034658700000000 ] - [ 0.0005910600000000, 0.0012535700000000, -0.0039484700000000 ] - [ 0.0006486200000000, -0.0011443300000000, 0.0040301200000000 ] - [ 0.0006172800000000, -0.0012282400000000, 0.0040258800000000 ] - [ 0.0072384600000000, -0.0096502300000000, -0.0005027200000000 ] - [ 0.0120134000000000, -0.0114408600000000, -0.0026368300000000 ] - [ 0.0071891000000000, 0.0089197600000000, 0.0006974700000000 ] - [ 0.0075494400000000, 0.0096338400000000, 0.0003815100000000 ] - [ -0.0075789600000000, -0.0096984800000000, 0.0004327400000000 ] - [ -0.0075098500000000, -0.0096893700000000, 0.0004286300000000 ] - [ -0.0074345200000000, 0.0096618400000000, -0.0004471200000000 ] - [ -0.0075672000000000, 0.0096487100000000, -0.0003726300000000 ] - [ -0.0074248900000000, 0.0096870400000000, 0.0004357600000000 ] - [ -0.0075337200000000, 0.0096724700000000, 0.0003509800000000 ] - [ -0.0075175400000000, -0.0095496400000000, -0.0003362500000000 ] - [ -0.0075240200000000, -0.0096683800000000, -0.0004281300000000 ] - [ 0.0075937700000000, 0.0096797900000000, -0.0003702900000000 ] - [ 0.0075950900000000, 0.0096724000000000, -0.0005353800000000 ] - [ 0.0076148600000000, -0.0091249100000000, 0.0010391400000000 ] - [ 0.0072997800000000, -0.0095301100000000, 0.0005886300000000 ] - [ 0.0001120700000000, 0.0066676800000000, 0.0007768400000000 ] - [ 0.0000603100000000, 0.0065446100000000, 0.0009636100000000 ] - [ 0.0049936300000000, -0.0066331800000000, 0.0026068500000000 ] - [ 0.0000642600000000, -0.0065753300000000, -0.0010806500000000 ] - [ -0.0000157700000000, 0.0055279400000000, 0.0000941000000000 ] - [ -0.0000007600000000, 0.0065483500000000, -0.0009326400000000 ] - [ -0.0000508400000000, -0.0065619000000000, 0.0010491600000000 ] - [ -0.0000592600000000, -0.0065859800000000, 0.0010205500000000 ] - [ -0.0000771200000000, -0.0066483400000000, -0.0009934700000000 ] - [ -0.0000563300000000, -0.0066030100000000, -0.0010214200000000 ] - [ -0.0005902400000000, 0.0069270800000000, 0.0008320300000000 ] - [ -0.0000195100000000, 0.0066440100000000, 0.0009255900000000 ] - [ 0.0001185700000000, -0.0065274600000000, 0.0012371000000000 ] - [ 0.0001051900000000, -0.0065112600000000, 0.0010538100000000 ] - [ -0.0000019800000000, 0.0064420300000000, -0.0010041600000000 ] - [ 0.0000655400000000, 0.0065671700000000, -0.0009580500000000 ] - [ -0.0077509900000000, 0.0035675200000000, 0.0003606300000000 ] - [ -0.0029122500000000, 0.0009383300000000, 0.0019212400000000 ] - [ -0.0031525600000000, -0.0012721700000000, -0.0017304800000000 ] - [ -0.0030356800000000, -0.0008224400000000, -0.0019575200000000 ] - [ 0.0030892100000000, 0.0007113000000000, -0.0019673400000000 ] - [ 0.0030569200000000, 0.0007391900000000, -0.0019932800000000 ] - [ 0.0031011400000000, -0.0011145300000000, 0.0023687400000000 ] - [ 0.0030581700000000, -0.0008134500000000, 0.0020090400000000 ] - [ 0.0030905800000000, -0.0008045900000000, -0.0019594300000000 ] - [ 0.0030624200000000, -0.0008170600000000, -0.0019486100000000 ] - [ 0.0031234600000000, 0.0010698600000000, 0.0016633200000000 ] - [ 0.0030718400000000, 0.0007743100000000, 0.0019237700000000 ] - [ -0.0030572800000000, -0.0008207500000000, 0.0021121300000000 ] - [ -0.0030619700000000, -0.0008300800000000, 0.0020488300000000 ] - [ -0.0027558000000000, 0.0012321000000000, -0.0017347000000000 ] - [ -0.0029374700000000, 0.0009199900000000, -0.0020788200000000 ] - [ -0.0282121100000000, 0.0049551400000000, -0.0358467800000000 ] - [ -0.0061797400000000, 0.0019513200000000, -0.0065847300000000 ] - [ -0.0062471000000000, -0.0019153200000000, 0.0064960300000000 ] - [ -0.0061339000000000, -0.0019378400000000, 0.0064958400000000 ] - [ 0.0061779200000000, 0.0018560200000000, 0.0064245900000000 ] - [ 0.0061376600000000, 0.0018440800000000, 0.0064172300000000 ] - [ 0.0061247200000000, -0.0017765600000000, -0.0064035200000000 ] - [ 0.0061574500000000, -0.0018368000000000, -0.0063687500000000 ] - [ 0.0062439100000000, -0.0015044900000000, 0.0065567700000000 ] - [ 0.0061745600000000, -0.0017832900000000, 0.0064858100000000 ] - [ 0.0061776100000000, 0.0018105200000000, -0.0064781200000000 ] - [ 0.0061719900000000, 0.0018329400000000, -0.0064716900000000 ] - [ -0.0061671600000000, -0.0018704000000000, -0.0063828800000000 ] - [ -0.0061167600000000, -0.0018495700000000, -0.0064043400000000 ] - [ -0.0060804000000000, 0.0019329100000000, 0.0066317700000000 ] - [ -0.0067145100000000, 0.0021734800000000, 0.0066294800000000 ] - [ 0.0196280600000000, 0.0019397900000000, 0.0210406500000000 ] - [ 0.0015667800000000, 0.0048479600000000, 0.0002112000000000 ] - [ 0.0018022200000000, -0.0048646100000000, -0.0000396700000000 ] - [ 0.0016386200000000, -0.0050566900000000, 0.0000090900000000 ] - [ -0.0015528800000000, 0.0049268000000000, -0.0001942800000000 ] - [ -0.0015195400000000, 0.0049418300000000, -0.0001334500000000 ] - [ -0.0018285400000000, -0.0044234800000000, -0.0003981300000000 ] - [ -0.0015389100000000, -0.0049086600000000, 0.0001065100000000 ] - [ -0.0015925500000000, -0.0048126800000000, -0.0001413900000000 ] - [ -0.0015822100000000, -0.0049045800000000, -0.0001361000000000 ] - [ -0.0015878100000000, 0.0049236400000000, 0.0001448100000000 ] - [ -0.0015779200000000, 0.0049551700000000, 0.0001636100000000 ] - [ 0.0015528800000000, -0.0048720200000000, 0.0001083100000000 ] - [ 0.0014678500000000, -0.0048847300000000, 0.0000943900000000 ] - [ 0.0015238100000000, 0.0049312500000000, -0.0004455500000000 ] - [ 0.0018091800000000, 0.0045949700000000, -0.0002645100000000 ] - [ 0.0007209700000000, -0.0033815600000000, 0.0027902200000000 ] - [ 0.0001314800000000, -0.0036333300000000, 0.0030021200000000 ] - [ -0.0000346600000000, 0.0034424600000000, -0.0026721600000000 ] - [ -0.0000528900000000, 0.0033890600000000, -0.0026825300000000 ] - [ 0.0000131600000000, -0.0032379800000000, -0.0025002300000000 ] - [ -0.0000299100000000, -0.0032376900000000, -0.0025122000000000 ] - [ -0.0000678600000000, 0.0029817000000000, 0.0021800300000000 ] - [ 0.0000325900000000, 0.0031883700000000, 0.0024451000000000 ] - [ -0.0001023400000000, 0.0029901500000000, -0.0028087100000000 ] - [ 0.0001312600000000, 0.0031122400000000, -0.0025648600000000 ] - [ 0.0000423500000000, -0.0032974100000000, 0.0026281700000000 ] - [ 0.0000062500000000, -0.0032205900000000, 0.0026122400000000 ] - [ 0.0000097100000000, 0.0033212200000000, 0.0024427700000000 ] - [ -0.0000064000000000, 0.0033165200000000, 0.0024690900000000 ] - [ -0.0011999400000000, -0.0037121100000000, 0.0018271800000000 ] - [ -0.0001072300000000, -0.0033039900000000, -0.0024863100000000 ] - [ -0.0000325500000000, 0.0000313800000000, 0.0012546300000000 ] - [ -0.0001131300000000, -0.0001246500000000, 0.0011502500000000 ] - [ -0.0000458500000000, 0.0000338800000000, -0.0008017600000000 ] - [ -0.0002754000000000, -0.0000354800000000, -0.0012093900000000 ] - [ -0.0001242400000000, -0.0000809300000000, -0.0012433300000000 ] - [ 0.0003462700000000, -0.0000289700000000, -0.0011044800000000 ] - [ 0.0000851700000000, 0.0002854400000000, 0.0010275500000000 ] - [ 0.0000809100000000, 0.0001905000000000, 0.0010053600000000 ] - [ 0.0000806400000000, 0.0002031300000000, -0.0010487400000000 ] - [ 0.0000860400000000, 0.0002453500000000, -0.0010706300000000 ] - [ 0.0002490800000000, 0.0007665900000000, 0.0019458400000000 ] - [ 0.0000345100000000, -0.0002070200000000, 0.0011950700000000 ] - [ -0.0000461400000000, 0.0000616400000000, 0.0006451600000000 ] - [ -0.0000983700000000, 0.0001867300000000, 0.0007372400000000 ] - [ -0.0000286700000000, -0.0003615900000000, -0.0010757500000000 ] - [ -0.0001117600000000, -0.0001987200000000, -0.0010339400000000 ] - [ 0.0011126800000000, 0.0042343900000000, 0.0040241000000000 ] - [ 0.0007000000000000, 0.0042924600000000, 0.0037620200000000 ] - [ 0.0008911500000000, -0.0040707000000000, -0.0039103700000000 ] - [ 0.0011264700000000, -0.0040890800000000, -0.0034353100000000 ] - [ -0.0008760400000000, 0.0046139200000000, -0.0033211800000000 ] - [ -0.0009504000000000, 0.0042572400000000, -0.0034298200000000 ] - [ -0.0009625300000000, -0.0041399900000000, 0.0032958400000000 ] - [ -0.0008581300000000, -0.0040950300000000, 0.0033373600000000 ] - [ -0.0009680300000000, -0.0041888500000000, -0.0034925800000000 ] - [ -0.0009243600000000, -0.0041661600000000, -0.0034116900000000 ] - [ -0.0009479100000000, 0.0042743800000000, 0.0036574300000000 ] - [ -0.0008904400000000, 0.0043078000000000, 0.0036282200000000 ] - [ 0.0008738500000000, -0.0041381300000000, 0.0028847400000000 ] - [ 0.0009059100000000, -0.0041989300000000, 0.0032295200000000 ] - [ 0.0009909000000000, 0.0039172100000000, -0.0034697400000000 ] - [ 0.0007864800000000, 0.0040255600000000, -0.0033840600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007553700000000, -0.0012072300000000, -0.0040448400000000 ] - [ 0.0005319900000000, -0.0010834700000000, -0.0039603700000000 ] - [ 0.0013045400000000, 0.0009575800000000, 0.0030829900000000 ] - [ 0.0005928800000000, 0.0011019600000000, 0.0038908000000000 ] - [ -0.0013240200000000, -0.0000944500000000, 0.0036179500000000 ] - [ -0.0006518900000000, -0.0011968500000000, 0.0041828700000000 ] - [ -0.0006520500000000, 0.0012893700000000, -0.0041582100000000 ] - [ -0.0006588700000000, 0.0012744500000000, -0.0041433100000000 ] - [ -0.0006151600000000, 0.0012548800000000, 0.0040435300000000 ] - [ -0.0006218300000000, 0.0012484200000000, 0.0040331300000000 ] - [ -0.0000757100000000, -0.0006652100000000, -0.0036517200000000 ] - [ -0.0009032500000000, -0.0007952000000000, -0.0041055800000000 ] - [ 0.0003302100000000, 0.0009938400000000, -0.0047075100000000 ] - [ 0.0006820500000000, 0.0011430400000000, -0.0042208400000000 ] - [ 0.0006200700000000, -0.0012532900000000, 0.0041374400000000 ] - [ 0.0006547800000000, -0.0011681800000000, 0.0041439600000000 ] - [ 0.0077916200000000, -0.0096626800000000, -0.0003199000000000 ] - [ 0.0030071600000000, -0.0078525700000000, 0.0018464700000000 ] - [ 0.0078400900000000, 0.0103962700000000, 0.0001242800000000 ] - [ 0.0074848100000000, 0.0096784300000000, 0.0004427700000000 ] - [ -0.0074551500000000, -0.0096132700000000, 0.0003919700000000 ] - [ -0.0075238800000000, -0.0096227800000000, 0.0003962900000000 ] - [ -0.0075994900000000, 0.0096504600000000, -0.0003797200000000 ] - [ -0.0074670500000000, 0.0096633400000000, -0.0004517900000000 ] - [ -0.0076046200000000, 0.0096254000000000, 0.0003909200000000 ] - [ -0.0075001800000000, 0.0096394500000000, 0.0004738700000000 ] - [ -0.0075184300000000, -0.0097590000000000, -0.0004864000000000 ] - [ -0.0075097800000000, -0.0096438000000000, -0.0003966300000000 ] - [ 0.0074416700000000, 0.0096328900000000, -0.0004545200000000 ] - [ 0.0074406400000000, 0.0096404200000000, -0.0002909100000000 ] - [ 0.0074204200000000, -0.0101794100000000, -0.0002069200000000 ] - [ 0.0077312800000000, -0.0097795100000000, 0.0002381900000000 ] - [ -0.0000005700000000, 0.0064541200000000, 0.0012082500000000 ] - [ 0.0000524600000000, 0.0065783000000000, 0.0010180600000000 ] - [ -0.0050176500000000, -0.0065007100000000, -0.0046661400000000 ] - [ 0.0000493200000000, -0.0065469500000000, -0.0009012300000000 ] - [ -0.0000953800000000, 0.0075794200000000, -0.0020622700000000 ] - [ -0.0001113600000000, 0.0065724800000000, -0.0010491100000000 ] - [ -0.0000615800000000, -0.0065603700000000, 0.0009329700000000 ] - [ -0.0000532200000000, -0.0065368600000000, 0.0009616700000000 ] - [ -0.0000355300000000, -0.0064745600000000, -0.0009874000000000 ] - [ -0.0000563300000000, -0.0065197000000000, -0.0009611000000000 ] - [ 0.0004763500000000, 0.0062065700000000, 0.0011614800000000 ] - [ -0.0000915500000000, 0.0064793200000000, 0.0010554500000000 ] - [ -0.0000054500000000, -0.0065933300000000, 0.0007450000000000 ] - [ 0.0000076500000000, -0.0066109900000000, 0.0009284600000000 ] - [ 0.0001140400000000, 0.0066782400000000, -0.0009780500000000 ] - [ 0.0000470600000000, 0.0065552600000000, -0.0010237400000000 ] - [ 0.0016282700000000, -0.0019262200000000, 0.0035843500000000 ] - [ -0.0032035800000000, 0.0006716500000000, 0.0020175600000000 ] - [ -0.0029642000000000, -0.0003252700000000, -0.0022129300000000 ] - [ -0.0030818600000000, -0.0007840400000000, -0.0019828800000000 ] - [ 0.0030290100000000, 0.0008951300000000, -0.0019751600000000 ] - [ 0.0030615800000000, 0.0008678600000000, -0.0019496500000000 ] - [ 0.0030169600000000, -0.0004974400000000, 0.0015789000000000 ] - [ 0.0030597900000000, -0.0007932200000000, 0.0019318300000000 ] - [ 0.0030283200000000, -0.0008009700000000, -0.0019781300000000 ] - [ 0.0030557700000000, -0.0007895400000000, -0.0019915700000000 ] - [ 0.0029957800000000, 0.0005410200000000, 0.0022721000000000 ] - [ 0.0030458700000000, 0.0008312900000000, 0.0020159900000000 ] - [ -0.0030612100000000, -0.0007854600000000, 0.0018295800000000 ] - [ -0.0030556500000000, -0.0007756800000000, 0.0018917700000000 ] - [ -0.0033586700000000, 0.0003800800000000, -0.0022025800000000 ] - [ -0.0031787800000000, 0.0006870100000000, -0.0018648500000000 ] - [ 0.0163049500000000, -0.0012513600000000, 0.0228696700000000 ] - [ -0.0061546700000000, 0.0017807900000000, -0.0063281100000000 ] - [ -0.0060898000000000, -0.0018171100000000, 0.0064171400000000 ] - [ -0.0062010800000000, -0.0017951800000000, 0.0064169500000000 ] - [ 0.0061571100000000, 0.0018755200000000, 0.0064860400000000 ] - [ 0.0061970200000000, 0.0018871500000000, 0.0064934900000000 ] - [ 0.0062110900000000, -0.0019553200000000, -0.0065083900000000 ] - [ 0.0061796200000000, -0.0018965200000000, -0.0065439000000000 ] - [ 0.0060881500000000, -0.0022310200000000, 0.0063580100000000 ] - [ 0.0061630300000000, -0.0019484700000000, 0.0064268000000000 ] - [ 0.0061589100000000, 0.0019216600000000, -0.0064350000000000 ] - [ 0.0061634100000000, 0.0018991200000000, -0.0064412400000000 ] - [ -0.0061697100000000, -0.0018614000000000, -0.0065289200000000 ] - [ -0.0062190600000000, -0.0018822900000000, -0.0065072800000000 ] - [ -0.0062549900000000, 0.0018008400000000, 0.0062853800000000 ] - [ -0.0056261500000000, 0.0015626200000000, 0.0062829900000000 ] - [ -0.0167376500000000, 0.0079391000000000, -0.0208101600000000 ] - [ 0.0015790600000000, 0.0050043600000000, 0.0000578100000000 ] - [ 0.0013489400000000, -0.0049905000000000, -0.0002314700000000 ] - [ 0.0015111700000000, -0.0047999500000000, -0.0002753100000000 ] - [ -0.0015926300000000, 0.0049275500000000, -0.0000750600000000 ] - [ -0.0016257900000000, 0.0049129600000000, -0.0001354800000000 ] - [ -0.0013243300000000, -0.0054235900000000, 0.0006580600000000 ] - [ -0.0016102700000000, -0.0049461100000000, 0.0001613800000000 ] - [ -0.0015602400000000, -0.0050404000000000, -0.0001350500000000 ] - [ -0.0015651900000000, -0.0049467400000000, -0.0001334500000000 ] - [ -0.0015615800000000, 0.0049280100000000, 0.0001226600000000 ] - [ -0.0015708900000000, 0.0048982000000000, 0.0001047500000000 ] - [ 0.0015928800000000, -0.0049826200000000, 0.0001596700000000 ] - [ 0.0016768400000000, -0.0049702800000000, 0.0001736100000000 ] - [ 0.0016212700000000, 0.0049194200000000, 0.0001727400000000 ] - [ 0.0013425300000000, 0.0052555900000000, -0.0000059800000000 ] - [ -0.0007325500000000, -0.0031777200000000, 0.0023253100000000 ] - [ -0.0001568300000000, -0.0029360900000000, 0.0021240500000000 ] - [ 0.0000137600000000, 0.0031222300000000, -0.0024470900000000 ] - [ 0.0000302400000000, 0.0031764300000000, -0.0024371600000000 ] - [ 0.0000075900000000, -0.0033262200000000, -0.0026159500000000 ] - [ 0.0000520400000000, -0.0033262500000000, -0.0026047000000000 ] - [ 0.0000901900000000, 0.0035855000000000, 0.0029355300000000 ] - [ -0.0000112600000000, 0.0033761300000000, 0.0026703200000000 ] - [ 0.0001241800000000, 0.0035768600000000, -0.0023139000000000 ] - [ -0.0001112700000000, 0.0034561600000000, -0.0025559900000000 ] - [ -0.0000197400000000, -0.0032668600000000, 0.0024902200000000 ] - [ 0.0000149300000000, -0.0033436900000000, 0.0025057800000000 ] - [ -0.0000320600000000, 0.0032420300000000, 0.0026733900000000 ] - [ -0.0000154000000000, 0.0032484800000000, 0.0026469000000000 ] - [ 0.0011175900000000, -0.0028913200000000, -0.0066917800000000 ] - [ 0.0000819600000000, -0.0032608100000000, -0.0026307500000000 ] - [ -0.0001316700000000, -0.0003760100000000, 0.0008558800000000 ] - [ -0.0000496400000000, -0.0002228400000000, 0.0009603000000000 ] - [ -0.0000881500000000, 0.0003204900000000, -0.0014018000000000 ] - [ 0.0001084200000000, 0.0003803800000000, -0.0009032600000000 ] - [ 0.0002867400000000, -0.0002645300000000, -0.0008680900000000 ] - [ -0.0001797700000000, -0.0003164700000000, -0.0010039600000000 ] - [ 0.0000787400000000, 0.0000637400000000, 0.0010825700000000 ] - [ 0.0000829300000000, 0.0001572100000000, 0.0011041500000000 ] - [ 0.0000835900000000, 0.0001439400000000, -0.0010627200000000 ] - [ 0.0000772200000000, 0.0001021700000000, -0.0010407300000000 ] - [ -0.0000852700000000, -0.0011239300000000, 0.0001764100000000 ] - [ 0.0001275300000000, -0.0001401500000000, 0.0009171900000000 ] - [ -0.0001151600000000, 0.0002840400000000, 0.0014616800000000 ] - [ -0.0000683200000000, 0.0001602300000000, 0.0013730300000000 ] - [ -0.0001345600000000, 0.0000118700000000, -0.0010335100000000 ] - [ -0.0000528700000000, -0.0001493800000000, -0.0010759900000000 ] - [ 0.0007424400000000, 0.0041106000000000, 0.0027796500000000 ] - [ 0.0011490800000000, 0.0040429000000000, 0.0030416300000000 ] - [ 0.0009618300000000, -0.0042644200000000, -0.0029019200000000 ] - [ 0.0007212800000000, -0.0042493700000000, -0.0033701200000000 ] - [ -0.0009741600000000, 0.0037265400000000, -0.0034770500000000 ] - [ -0.0009022300000000, 0.0040794300000000, -0.0033729600000000 ] - [ -0.0008888700000000, -0.0041947800000000, 0.0035050600000000 ] - [ -0.0009917300000000, -0.0042394400000000, 0.0034641600000000 ] - [ -0.0008836500000000, -0.0041463500000000, -0.0033129800000000 ] - [ -0.0009270700000000, -0.0041693900000000, -0.0033918000000000 ] - [ -0.0009004700000000, 0.0040612000000000, 0.0031495300000000 ] - [ -0.0009624400000000, 0.0040275900000000, 0.0031761500000000 ] - [ 0.0009781900000000, -0.0041993900000000, 0.0039166600000000 ] - [ 0.0009445300000000, -0.0041376600000000, 0.0035706600000000 ] - [ 0.0008604000000000, 0.0044156100000000, -0.0033314500000000 ] - [ 0.0010639600000000, 0.0043075900000000, -0.0034177900000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0010437800000000, -0.0008086400000000, -0.0039152900000000 ] - [ 0.0004065400000000, -0.0009498100000000, -0.0038808000000000 ] - [ 0.0004126400000000, 0.0011701100000000, 0.0042946100000000 ] - [ 0.0007536800000000, 0.0009016200000000, 0.0040896300000000 ] - [ -0.0007688800000000, -0.0006966300000000, 0.0035270100000000 ] - [ -0.0003944800000000, -0.0008046500000000, 0.0040110300000000 ] - [ -0.0005523400000000, 0.0012930000000000, -0.0041337500000000 ] - [ -0.0007866300000000, 0.0013869700000000, -0.0041860600000000 ] - [ -0.0006218500000000, 0.0012911100000000, 0.0040634600000000 ] - [ -0.0006243200000000, 0.0013329100000000, 0.0040175400000000 ] - [ -0.0001246600000000, -0.0014118700000000, -0.0039906100000000 ] - [ -0.0010656200000000, -0.0007486900000000, -0.0042458000000000 ] - [ 0.0009159100000000, 0.0009284800000000, -0.0043256200000000 ] - [ 0.0004666700000000, 0.0010693800000000, -0.0042805800000000 ] - [ 0.0005114600000000, -0.0013540400000000, 0.0040178600000000 ] - [ 0.0007209700000000, -0.0012119800000000, 0.0041360800000000 ] - [ 0.0073918300000000, -0.0097351100000000, -0.0003150100000000 ] - [ 0.0625352600000000, -0.0336482600000000, 0.0179023800000000 ] - [ 0.0077647300000000, 0.0094231700000000, 0.0005796700000000 ] - [ 0.0070898000000000, 0.0097441000000000, 0.0003913700000000 ] - [ -0.0074637000000000, -0.0096225500000000, 0.0003956500000000 ] - [ -0.0075233800000000, -0.0096130400000000, 0.0004106500000000 ] - [ -0.0075269000000000, 0.0096660900000000, -0.0004345000000000 ] - [ -0.0075244900000000, 0.0096599200000000, -0.0004568800000000 ] - [ -0.0072836500000000, 0.0097586600000000, 0.0005394200000000 ] - [ -0.0075466100000000, 0.0096776400000000, 0.0004813600000000 ] - [ -0.0075196900000000, -0.0095057800000000, -0.0003949000000000 ] - [ -0.0075379300000000, -0.0096306100000000, -0.0004005300000000 ] - [ 0.0074673800000000, 0.0096332900000000, -0.0004349400000000 ] - [ 0.0076267400000000, 0.0096291600000000, -0.0005661200000000 ] - [ 0.0074832000000000, -0.0097108000000000, 0.0002445600000000 ] - [ 0.0074809500000000, -0.0096891400000000, 0.0002861700000000 ] - [ -0.0000607400000000, 0.0064085800000000, 0.0012394300000000 ] - [ 0.0000627900000000, 0.0067930700000000, 0.0011069200000000 ] - [ 0.0153460900000000, -0.0105094300000000, 0.0008692700000000 ] - [ -0.0001808600000000, -0.0066367600000000, -0.0008832100000000 ] - [ -0.0000281900000000, 0.0067149300000000, -0.0012030700000000 ] - [ -0.0001135800000000, 0.0065721100000000, -0.0010442200000000 ] - [ -0.0000536300000000, -0.0065209000000000, 0.0009444800000000 ] - [ -0.0000426800000000, -0.0065092800000000, 0.0009457400000000 ] - [ 0.0000043400000000, -0.0064327300000000, -0.0009668800000000 ] - [ -0.0001035500000000, -0.0064649700000000, -0.0009347000000000 ] - [ -0.0001520000000000, 0.0068768400000000, 0.0012806600000000 ] - [ 0.0000075200000000, 0.0064099100000000, 0.0009483800000000 ] - [ 0.0000465400000000, -0.0065673700000000, 0.0008707600000000 ] - [ 0.0000672400000000, -0.0066975800000000, 0.0009687700000000 ] - [ 0.0000252900000000, 0.0064565200000000, -0.0012696600000000 ] - [ 0.0000427300000000, 0.0065495200000000, -0.0010121600000000 ] - [ 0.0121625900000000, -0.0044406800000000, 0.0040696000000000 ] - [ -0.0033264500000000, 0.0005914700000000, 0.0020379300000000 ] - [ -0.0030975600000000, -0.0010233700000000, -0.0019868400000000 ] - [ -0.0031547200000000, -0.0007524300000000, -0.0023254000000000 ] - [ 0.0030447000000000, 0.0009155700000000, -0.0020047200000000 ] - [ 0.0030489900000000, 0.0008756700000000, -0.0019708600000000 ] - [ 0.0030413300000000, -0.0006488200000000, 0.0020134500000000 ] - [ 0.0030412400000000, -0.0007761400000000, 0.0019446600000000 ] - [ 0.0030996200000000, -0.0007075500000000, -0.0018435700000000 ] - [ 0.0031102700000000, -0.0007332000000000, -0.0020672200000000 ] - [ 0.0031128100000000, 0.0010457200000000, 0.0018888700000000 ] - [ 0.0030086500000000, 0.0008759000000000, 0.0020281100000000 ] - [ -0.0030351500000000, -0.0005707900000000, 0.0015905100000000 ] - [ -0.0031047400000000, -0.0008371200000000, 0.0019240700000000 ] - [ -0.0030160600000000, 0.0006582100000000, -0.0020232300000000 ] - [ -0.0032234700000000, 0.0006603400000000, -0.0018740300000000 ] - [ 0.0561078200000000, -0.0199285400000000, 0.0123858600000000 ] - [ -0.0065824500000000, 0.0017955500000000, -0.0064604400000000 ] - [ -0.0060341100000000, -0.0018065500000000, 0.0063932300000000 ] - [ -0.0060886400000000, -0.0015338500000000, 0.0062290900000000 ] - [ 0.0061883800000000, 0.0018960700000000, 0.0064754400000000 ] - [ 0.0061667400000000, 0.0019121300000000, 0.0065088500000000 ] - [ 0.0062695200000000, -0.0018700800000000, -0.0062080300000000 ] - [ 0.0061381800000000, -0.0018761600000000, -0.0064919900000000 ] - [ 0.0067487000000000, -0.0021368100000000, 0.0064403700000000 ] - [ 0.0061521000000000, -0.0021432200000000, 0.0064470800000000 ] - [ 0.0061991500000000, 0.0021062500000000, -0.0064432100000000 ] - [ 0.0061395200000000, 0.0019288600000000, -0.0064527700000000 ] - [ -0.0061371200000000, -0.0018711100000000, -0.0064754800000000 ] - [ -0.0062145400000000, -0.0018677400000000, -0.0065603900000000 ] - [ -0.0062393200000000, 0.0018097300000000, 0.0062244500000000 ] - [ -0.0060506900000000, 0.0017748000000000, 0.0065050800000000 ] - [ -0.1492528100000000, 0.0580832000000000, -0.0402341800000000 ] - [ 0.0016267200000000, 0.0047964600000000, 0.0003480800000000 ] - [ 0.0016606500000000, -0.0046194600000000, -0.0003240100000000 ] - [ 0.0016600200000000, -0.0050390300000000, -0.0001710300000000 ] - [ -0.0016003700000000, 0.0048929700000000, -0.0000848800000000 ] - [ -0.0016219400000000, 0.0048978600000000, -0.0001076700000000 ] - [ -0.0015411000000000, -0.0050050100000000, 0.0001829200000000 ] - [ -0.0015659900000000, -0.0049554600000000, 0.0001561900000000 ] - [ -0.0017618100000000, -0.0051719500000000, -0.0005302000000000 ] - [ -0.0016869900000000, -0.0048379300000000, -0.0000332300000000 ] - [ -0.0016654700000000, 0.0047961500000000, 0.0000984000000000 ] - [ -0.0015622200000000, 0.0048746000000000, 0.0000501500000000 ] - [ 0.0016361600000000, -0.0051273500000000, 0.0003158500000000 ] - [ 0.0016436100000000, -0.0049204100000000, 0.0001735800000000 ] - [ 0.0015278300000000, 0.0048874700000000, -0.0001458400000000 ] - [ 0.0015285800000000, 0.0050189200000000, -0.0001257500000000 ] - [ 0.0016127000000000, -0.0034480100000000, 0.0031897000000000 ] - [ 0.0012254900000000, -0.0008276200000000, 0.0002509700000000 ] - [ -0.0001435300000000, 0.0032365700000000, -0.0025535800000000 ] - [ 0.0002813500000000, 0.0029391900000000, -0.0022264800000000 ] - [ 0.0000141700000000, -0.0033613800000000, -0.0026346500000000 ] - [ 0.0001112800000000, -0.0033537100000000, -0.0025997300000000 ] - [ -0.0000048200000000, 0.0033310200000000, 0.0026081100000000 ] - [ -0.0000368800000000, 0.0033791800000000, 0.0026364400000000 ] - [ 0.0001693100000000, 0.0032885400000000, -0.0029741200000000 ] - [ 0.0001406400000000, 0.0033213600000000, -0.0025696200000000 ] - [ -0.0000811400000000, -0.0033660200000000, 0.0025736000000000 ] - [ 0.0000323200000000, -0.0033988000000000, 0.0024289000000000 ] - [ 0.0000481700000000, 0.0032858500000000, 0.0026110600000000 ] - [ -0.0000579000000000, 0.0031656200000000, 0.0028063200000000 ] - [ -0.0005992500000000, -0.0032582100000000, -0.0006747400000000 ] - [ 0.0000400000000000, -0.0031358200000000, -0.0025121000000000 ] - [ -0.0006902200000000, -0.0009888600000000, 0.0004460100000000 ] - [ 0.0001446800000000, -0.0001934500000000, 0.0009631200000000 ] - [ 0.0001099700000000, -0.0002648600000000, -0.0027976600000000 ] - [ 0.0008738300000000, 0.0011767900000000, -0.0003500200000000 ] - [ 0.0002033500000000, -0.0002414600000000, -0.0008311100000000 ] - [ 0.0000171400000000, -0.0001982200000000, -0.0009925900000000 ] - [ 0.0000674600000000, 0.0001134000000000, 0.0010964100000000 ] - [ 0.0001052000000000, 0.0001153900000000, 0.0011172700000000 ] - [ 0.0001562000000000, 0.0000939700000000, -0.0010918100000000 ] - [ 0.0000212900000000, -0.0001502100000000, -0.0010305300000000 ] - [ -0.0005244600000000, -0.0021986000000000, 0.0004303800000000 ] - [ 0.0002234900000000, -0.0001049300000000, 0.0008848900000000 ] - [ -0.0001258800000000, 0.0002747000000000, 0.0011866400000000 ] - [ 0.0000420900000000, 0.0002346700000000, 0.0011534700000000 ] - [ -0.0001214900000000, -0.0000948800000000, -0.0010604000000000 ] - [ -0.0000980300000000, -0.0001867900000000, -0.0010772900000000 ] - [ 0.0011397400000000, 0.0057780200000000, 0.0041251500000000 ] - [ 0.0017298100000000, 0.0037388400000000, 0.0024065300000000 ] - [ -0.0002054300000000, -0.0038446700000000, -0.0010048300000000 ] - [ 0.0011735400000000, -0.0040418700000000, -0.0034223400000000 ] - [ -0.0010503200000000, 0.0039539500000000, -0.0032659000000000 ] - [ -0.0008835500000000, 0.0040479000000000, -0.0033148300000000 ] - [ -0.0008809600000000, -0.0042333700000000, 0.0034510700000000 ] - [ -0.0009769500000000, -0.0042673500000000, 0.0034419500000000 ] - [ -0.0009362700000000, -0.0042718900000000, -0.0034070000000000 ] - [ -0.0008859600000000, -0.0042330400000000, -0.0034112300000000 ] - [ -0.0007872900000000, 0.0038963100000000, 0.0033430400000000 ] - [ -0.0010291400000000, 0.0041070700000000, 0.0033103100000000 ] - [ 0.0008450700000000, -0.0041157700000000, 0.0035233200000000 ] - [ 0.0009550000000000, -0.0040578500000000, 0.0036427800000000 ] - [ 0.0010210000000000, 0.0043326300000000, -0.0032197800000000 ] - [ 0.0010413300000000, 0.0042670700000000, -0.0033795500000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002312400000000, -0.0015846000000000, -0.0042562400000000 ] - [ 0.0008642800000000, -0.0014441000000000, -0.0042895700000000 ] - [ 0.0008584800000000, 0.0012279800000000, 0.0038799500000000 ] - [ 0.0005208600000000, 0.0014987800000000, 0.0040852000000000 ] - [ -0.0005033600000000, -0.0017019600000000, 0.0046471800000000 ] - [ -0.0008759400000000, -0.0015898700000000, 0.0041570600000000 ] - [ -0.0007167900000000, 0.0011016100000000, -0.0040362100000000 ] - [ -0.0004832100000000, 0.0010079500000000, -0.0039843000000000 ] - [ -0.0006479400000000, 0.0011037600000000, 0.0041079600000000 ] - [ -0.0006459700000000, 0.0010622900000000, 0.0041537700000000 ] - [ -0.0011467300000000, -0.0009824300000000, -0.0041840600000000 ] - [ -0.0001979200000000, -0.0016543600000000, -0.0039234100000000 ] - [ 0.0003589900000000, 0.0014692900000000, -0.0038484200000000 ] - [ 0.0008048400000000, 0.0013272300000000, -0.0038909500000000 ] - [ 0.0007603400000000, -0.0010438400000000, 0.0041516100000000 ] - [ 0.0005533300000000, -0.0011868700000000, 0.0040325300000000 ] - [ 0.0076407500000000, -0.0095749900000000, -0.0005116700000000 ] - [ -0.0499455400000000, 0.0158693200000000, -0.0199229800000000 ] - [ 0.0072689700000000, 0.0099013700000000, 0.0002371400000000 ] - [ 0.0079428700000000, 0.0095706100000000, 0.0004324800000000 ] - [ -0.0075684800000000, -0.0096888400000000, 0.0004294000000000 ] - [ -0.0075086800000000, -0.0096988900000000, 0.0004141500000000 ] - [ -0.0075054700000000, 0.0096462200000000, -0.0003903100000000 ] - [ -0.0075090400000000, 0.0096526500000000, -0.0003671400000000 ] - [ -0.0077495200000000, 0.0095528300000000, 0.0002857500000000 ] - [ -0.0074863100000000, 0.0096341000000000, 0.0003426000000000 ] - [ -0.0075132600000000, -0.0098070400000000, -0.0004292400000000 ] - [ -0.0074948700000000, -0.0096816900000000, -0.0004237500000000 ] - [ 0.0075691400000000, 0.0096791600000000, -0.0003891300000000 ] - [ 0.0074066100000000, 0.0096828700000000, -0.0002508400000000 ] - [ 0.0075534900000000, -0.0096012900000000, 0.0005808100000000 ] - [ 0.0075534500000000, -0.0096221000000000, 0.0005390800000000 ] - [ 0.0001743600000000, 0.0067109100000000, 0.0007424500000000 ] - [ 0.0000516800000000, 0.0063321200000000, 0.0008769700000000 ] - [ -0.0152674900000000, -0.0025798400000000, -0.0027726500000000 ] - [ 0.0002922100000000, -0.0064851800000000, -0.0010977700000000 ] - [ -0.0000825900000000, 0.0064062200000000, -0.0007783800000000 ] - [ 0.0000025200000000, 0.0065495200000000, -0.0009369100000000 ] - [ -0.0000574300000000, -0.0066023400000000, 0.0010380100000000 ] - [ -0.0000687000000000, -0.0066137100000000, 0.0010365700000000 ] - [ -0.0001157600000000, -0.0066918000000000, -0.0010139300000000 ] - [ -0.0000078400000000, -0.0066579500000000, -0.0010474900000000 ] - [ 0.0000392400000000, 0.0062405000000000, 0.0006951000000000 ] - [ -0.0001149800000000, 0.0067123300000000, 0.0010295900000000 ] - [ 0.0000673600000000, -0.0065533300000000, 0.0011108400000000 ] - [ 0.0000467000000000, -0.0064249400000000, 0.0010136300000000 ] - [ 0.0000903300000000, 0.0066680500000000, -0.0007102200000000 ] - [ 0.0000711800000000, 0.0065717600000000, -0.0009685900000000 ] - [ -0.0182809700000000, 0.0059533200000000, -0.0002270500000000 ] - [ -0.0027905900000000, 0.0010161000000000, 0.0019017500000000 ] - [ -0.0030189900000000, -0.0005839400000000, -0.0019518800000000 ] - [ -0.0029617600000000, -0.0008533100000000, -0.0016188100000000 ] - [ 0.0030748000000000, 0.0006908600000000, -0.0019364000000000 ] - [ 0.0030706800000000, 0.0007316700000000, -0.0019712100000000 ] - [ 0.0030790100000000, -0.0009597500000000, 0.0019271700000000 ] - [ 0.0030781900000000, -0.0008297700000000, 0.0019958600000000 ] - [ 0.0030187800000000, -0.0009015900000000, -0.0020989600000000 ] - [ 0.0030081000000000, -0.0008742900000000, -0.0018719300000000 ] - [ 0.0030066900000000, 0.0005600500000000, 0.0020514800000000 ] - [ 0.0031108800000000, 0.0007298000000000, 0.0019118700000000 ] - [ -0.0030813900000000, -0.0010372200000000, 0.0023540200000000 ] - [ -0.0030120400000000, -0.0007686500000000, 0.0020161200000000 ] - [ -0.0031023500000000, 0.0009493200000000, -0.0019161300000000 ] - [ -0.0028922200000000, 0.0009433800000000, -0.0020704500000000 ] - [ -0.0655163800000000, 0.0222301000000000, -0.0240025500000000 ] - [ -0.0057460200000000, 0.0019334400000000, -0.0064480000000000 ] - [ -0.0063055800000000, -0.0019283800000000, 0.0065210700000000 ] - [ -0.0062442500000000, -0.0021981800000000, 0.0066827900000000 ] - [ 0.0061484400000000, 0.0018354900000000, 0.0064356500000000 ] - [ 0.0061699400000000, 0.0018185700000000, 0.0064026200000000 ] - [ 0.0060675900000000, -0.0018627800000000, -0.0067119400000000 ] - [ 0.0061996800000000, -0.0018565500000000, -0.0064205200000000 ] - [ 0.0055876400000000, -0.0015943700000000, 0.0064726800000000 ] - [ 0.0061838700000000, -0.0015908200000000, 0.0064644100000000 ] - [ 0.0061388700000000, 0.0016238500000000, -0.0064695300000000 ] - [ 0.0061974600000000, 0.0018029900000000, -0.0064598300000000 ] - [ -0.0061966900000000, -0.0018611000000000, -0.0064353200000000 ] - [ -0.0061213600000000, -0.0018647700000000, -0.0063513900000000 ] - [ -0.0060961500000000, 0.0019239700000000, 0.0066912500000000 ] - [ -0.0062833100000000, 0.0019579700000000, 0.0064076900000000 ] - [ 0.1517776600000000, -0.0482507000000000, 0.0404052500000000 ] - [ 0.0015196100000000, 0.0050577800000000, -0.0000804900000000 ] - [ 0.0014987300000000, -0.0052310000000000, 0.0000517900000000 ] - [ 0.0014984900000000, -0.0048316500000000, -0.0000886400000000 ] - [ -0.0015441800000000, 0.0049617500000000, -0.0001842400000000 ] - [ -0.0015227100000000, 0.0049566300000000, -0.0001609300000000 ] - [ -0.0016081200000000, -0.0048484500000000, 0.0000843200000000 ] - [ -0.0015814200000000, -0.0048996900000000, 0.0001122700000000 ] - [ -0.0013794300000000, -0.0046778800000000, 0.0002674000000000 ] - [ -0.0014606000000000, -0.0050202300000000, -0.0002376400000000 ] - [ -0.0014812900000000, 0.0050574000000000, 0.0001701900000000 ] - [ -0.0015848800000000, 0.0049783400000000, 0.0002186500000000 ] - [ 0.0015086100000000, -0.0047268100000000, -0.0000478800000000 ] - [ 0.0015037500000000, -0.0049343200000000, 0.0000946400000000 ] - [ 0.0016226000000000, 0.0049663400000000, -0.0001226300000000 ] - [ 0.0016233800000000, 0.0048358000000000, -0.0001431900000000 ] - [ -0.0016638700000000, -0.0031076600000000, 0.0019131900000000 ] - [ -0.0013202700000000, -0.0057884300000000, 0.0049310100000000 ] - [ 0.0001222900000000, 0.0033303600000000, -0.0025669400000000 ] - [ -0.0003005800000000, 0.0036259800000000, -0.0028911000000000 ] - [ 0.0000097500000000, -0.0032031300000000, -0.0024813900000000 ] - [ -0.0000875200000000, -0.0032103900000000, -0.0025174100000000 ] - [ 0.0000257100000000, 0.0032326700000000, 0.0025087000000000 ] - [ 0.0000608700000000, 0.0031847800000000, 0.0024810200000000 ] - [ -0.0001364800000000, 0.0032739900000000, -0.0021358100000000 ] - [ -0.0001164900000000, 0.0032426900000000, -0.0025479800000000 ] - [ 0.0001041900000000, -0.0031976800000000, 0.0025452400000000 ] - [ -0.0000099000000000, -0.0031659500000000, 0.0026884800000000 ] - [ -0.0000687900000000, 0.0032793700000000, 0.0025047000000000 ] - [ 0.0000373700000000, 0.0033987300000000, 0.0023100700000000 ] - [ 0.0005939700000000, -0.0033119700000000, -0.0044562300000000 ] - [ -0.0000624700000000, -0.0034297400000000, -0.0026055900000000 ] - [ 0.0005213100000000, 0.0006503700000000, 0.0016586000000000 ] - [ -0.0003045600000000, -0.0001541600000000, 0.0011480300000000 ] - [ -0.0002507800000000, 0.0006145800000000, 0.0006787100000000 ] - [ -0.0010324800000000, -0.0008153900000000, -0.0017546500000000 ] - [ -0.0000389000000000, -0.0001060700000000, -0.0012806100000000 ] - [ 0.0001484100000000, -0.0001491700000000, -0.0011158000000000 ] - [ 0.0000975200000000, 0.0002346200000000, 0.0010134000000000 ] - [ 0.0000602800000000, 0.0002324400000000, 0.0009926600000000 ] - [ 0.0000089800000000, 0.0002555800000000, -0.0010187400000000 ] - [ 0.0001431300000000, 0.0004985400000000, -0.0010803600000000 ] - [ 0.0007032100000000, 0.0018554400000000, 0.0016911000000000 ] - [ -0.0000608400000000, -0.0002434600000000, 0.0012265100000000 ] - [ -0.0000363800000000, 0.0000714900000000, 0.0009234100000000 ] - [ -0.0002038800000000, 0.0001124500000000, 0.0009559000000000 ] - [ -0.0000418300000000, -0.0002524800000000, -0.0010491900000000 ] - [ -0.0000627700000000, -0.0001614000000000, -0.0010315500000000 ] - [ 0.0007306800000000, 0.0025622000000000, 0.0026749500000000 ] - [ 0.0001282400000000, 0.0045921100000000, 0.0043817400000000 ] - [ 0.0020455900000000, -0.0044752900000000, -0.0058078300000000 ] - [ 0.0006815900000000, -0.0042946700000000, -0.0033800900000000 ] - [ -0.0007980500000000, 0.0043827300000000, -0.0035358600000000 ] - [ -0.0009674600000000, 0.0042873700000000, -0.0034875000000000 ] - [ -0.0009690600000000, -0.0041016100000000, 0.0033509900000000 ] - [ -0.0008719900000000, -0.0040668500000000, 0.0033608600000000 ] - [ -0.0009141200000000, -0.0040619500000000, -0.0033965800000000 ] - [ -0.0009634500000000, -0.0041017700000000, -0.0033914000000000 ] - [ -0.0010623700000000, 0.0044411000000000, 0.0034600500000000 ] - [ -0.0008202400000000, 0.0042269100000000, 0.0034922400000000 ] - [ 0.0010064200000000, -0.0042204000000000, 0.0032780800000000 ] - [ 0.0008981400000000, -0.0042775800000000, 0.0031599100000000 ] - [ 0.0008364600000000, 0.0040065100000000, -0.0035830500000000 ] - [ 0.0008111800000000, 0.0040680300000000, -0.0034229700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004847900000000, -0.0011695600000000, -0.0039768600000000 ] - [ 0.0007477400000000, -0.0012319500000000, -0.0040814200000000 ] - [ 0.0009070600000000, 0.0011826400000000, 0.0038077400000000 ] - [ 0.0002324400000000, 0.0014572300000000, 0.0039722200000000 ] - [ -0.0008588000000000, -0.0008867200000000, 0.0041308900000000 ] - [ -0.0004886800000000, -0.0009152700000000, 0.0040240800000000 ] - [ -0.0006570300000000, 0.0010967700000000, -0.0041025200000000 ] - [ -0.0006181800000000, 0.0011747500000000, -0.0041117500000000 ] - [ -0.0006695000000000, 0.0011096500000000, 0.0040388600000000 ] - [ -0.0005960300000000, 0.0011272600000000, 0.0040666600000000 ] - [ -0.0008745100000000, -0.0008647500000000, -0.0041356800000000 ] - [ -0.0001092600000000, -0.0017636200000000, -0.0038029000000000 ] - [ 0.0007897900000000, 0.0014409800000000, -0.0048015400000000 ] - [ 0.0007856400000000, 0.0013392600000000, -0.0038790700000000 ] - [ 0.0005566600000000, -0.0013241500000000, 0.0040645200000000 ] - [ 0.0009104300000000, -0.0016299900000000, 0.0042859900000000 ] - [ 0.0077472200000000, -0.0094870100000000, -0.0003515900000000 ] - [ -0.0155254600000000, 0.0143794600000000, -0.0035458200000000 ] - [ 0.0070036500000000, 0.0091782400000000, 0.0008760500000000 ] - [ 0.0077123100000000, 0.0095497100000000, 0.0005264700000000 ] - [ -0.0075264000000000, -0.0096800500000000, 0.0003618200000000 ] - [ -0.0075170000000000, -0.0096781200000000, 0.0003745900000000 ] - [ -0.0074876600000000, 0.0096132400000000, -0.0004428500000000 ] - [ -0.0074889400000000, 0.0096441800000000, -0.0004133100000000 ] - [ -0.0076199400000000, 0.0096076800000000, 0.0004856800000000 ] - [ -0.0073880000000000, 0.0096258800000000, 0.0004812600000000 ] - [ -0.0075472200000000, -0.0098094500000000, -0.0003913500000000 ] - [ -0.0075315900000000, -0.0096869100000000, -0.0003849600000000 ] - [ 0.0075288900000000, 0.0096847900000000, -0.0004464900000000 ] - [ 0.0078639800000000, 0.0096443600000000, -0.0013650600000000 ] - [ 0.0073332900000000, -0.0095228800000000, 0.0003669000000000 ] - [ 0.0075735000000000, -0.0096285000000000, 0.0004078600000000 ] - [ -0.0000318800000000, 0.0065785100000000, 0.0013179400000000 ] - [ 0.0001484100000000, 0.0066032300000000, 0.0011816700000000 ] - [ -0.0036370400000000, 0.0310916000000000, 0.0293871200000000 ] - [ 0.0003235300000000, -0.0065043500000000, -0.0010880700000000 ] - [ -0.0000605600000000, 0.0065518000000000, -0.0009978400000000 ] - [ -0.0000479300000000, 0.0065740500000000, -0.0010003600000000 ] - [ -0.0000695000000000, -0.0066185900000000, 0.0009735200000000 ] - [ -0.0000394200000000, -0.0066608300000000, 0.0009637900000000 ] - [ -0.0001080200000000, -0.0067830200000000, -0.0008870500000000 ] - [ -0.0000422800000000, -0.0065824800000000, -0.0009818700000000 ] - [ -0.0001124300000000, 0.0067030300000000, 0.0011186600000000 ] - [ -0.0001833400000000, 0.0067158800000000, 0.0012557300000000 ] - [ 0.0000813200000000, -0.0064837700000000, 0.0008848300000000 ] - [ 0.0000041300000000, -0.0064726300000000, 0.0008943600000000 ] - [ -0.0002470100000000, 0.0058840800000000, -0.0015813700000000 ] - [ 0.0001041200000000, 0.0065547000000000, -0.0010187700000000 ] - [ -0.0071606700000000, 0.0406367500000000, 0.0394471300000000 ] - [ -0.0029504600000000, 0.0008950100000000, 0.0019360900000000 ] - [ -0.0031119600000000, -0.0007772900000000, -0.0021931000000000 ] - [ -0.0031534700000000, -0.0008331200000000, -0.0018883000000000 ] - [ 0.0030616200000000, 0.0007655100000000, -0.0019589000000000 ] - [ 0.0030881600000000, 0.0007487600000000, -0.0019603500000000 ] - [ 0.0030930900000000, -0.0010136600000000, 0.0018195900000000 ] - [ 0.0030580200000000, -0.0008225200000000, 0.0019579700000000 ] - [ 0.0030675900000000, -0.0008563300000000, -0.0020141000000000 ] - [ 0.0029128600000000, -0.0009561200000000, -0.0019093400000000 ] - [ 0.0030125000000000, 0.0005444600000000, 0.0020996600000000 ] - [ 0.0030986700000000, 0.0007496600000000, 0.0019602300000000 ] - [ -0.0030893700000000, -0.0006633000000000, 0.0018282500000000 ] - [ -0.0030327400000000, -0.0007842300000000, 0.0019459000000000 ] - [ -0.0031258500000000, 0.0009879200000000, -0.0019731800000000 ] - [ -0.0028442300000000, 0.0009183800000000, -0.0020036000000000 ] - [ -0.0275828200000000, 0.0227932300000000, -0.0094197100000000 ] - [ -0.0059766600000000, 0.0019423300000000, -0.0065345600000000 ] - [ -0.0057227400000000, -0.0017320900000000, 0.0063268800000000 ] - [ -0.0060966600000000, -0.0018087800000000, 0.0065192900000000 ] - [ 0.0061153600000000, 0.0018122600000000, 0.0064563100000000 ] - [ 0.0061682700000000, 0.0017860300000000, 0.0064413800000000 ] - [ 0.0060754400000000, -0.0018838600000000, -0.0069593700000000 ] - [ 0.0062121000000000, -0.0018747900000000, -0.0064751800000000 ] - [ 0.0062828900000000, -0.0019342000000000, 0.0065699800000000 ] - [ 0.0061858400000000, -0.0014811900000000, 0.0064771600000000 ] - [ 0.0061708600000000, 0.0014829400000000, -0.0064592200000000 ] - [ 0.0061559700000000, 0.0018240600000000, -0.0064281200000000 ] - [ -0.0062648600000000, -0.0019057800000000, -0.0065112800000000 ] - [ -0.0061302400000000, -0.0018795300000000, -0.0064991800000000 ] - [ -0.0061872100000000, 0.0019437500000000, 0.0067871800000000 ] - [ -0.0061575400000000, 0.0019941800000000, 0.0064484300000000 ] - [ 0.0548040900000000, -0.1202488500000000, -0.0611097500000000 ] - [ 0.0014408500000000, 0.0051372600000000, 0.0001006800000000 ] - [ 0.0016807100000000, -0.0046313300000000, -0.0005012600000000 ] - [ 0.0012716200000000, -0.0046328100000000, -0.0004682500000000 ] - [ -0.0015386900000000, 0.0049576800000000, -0.0001340800000000 ] - [ -0.0015436500000000, 0.0049551500000000, -0.0001559800000000 ] - [ -0.0016530500000000, -0.0048919500000000, 0.0001584900000000 ] - [ -0.0016023700000000, -0.0049163900000000, 0.0001426900000000 ] - [ -0.0018206200000000, -0.0048623900000000, -0.0001857300000000 ] - [ -0.0014816800000000, -0.0050177300000000, -0.0001211900000000 ] - [ -0.0014435000000000, 0.0050452400000000, 0.0001444900000000 ] - [ -0.0015223800000000, 0.0049245900000000, 0.0001615000000000 ] - [ 0.0017729100000000, -0.0049575600000000, 0.0003562200000000 ] - [ 0.0015660800000000, -0.0049537700000000, 0.0001338200000000 ] - [ 0.0016661700000000, 0.0048211300000000, -0.0001747200000000 ] - [ 0.0015348600000000, 0.0048214500000000, -0.0000280000000000 ] - [ -0.0004826400000000, -0.0027298100000000, 0.0020980800000000 ] - [ -0.0004368700000000, -0.0040815700000000, 0.0027149800000000 ] - [ 0.0000860000000000, 0.0033401600000000, -0.0025887900000000 ] - [ -0.0000803700000000, 0.0033017400000000, -0.0025410100000000 ] - [ 0.0000710200000000, -0.0029712900000000, -0.0025426600000000 ] - [ 0.0000014100000000, -0.0031879900000000, -0.0025488700000000 ] - [ -0.0001595900000000, 0.0034122100000000, 0.0027382700000000 ] - [ 0.0001732400000000, 0.0032440300000000, 0.0025828100000000 ] - [ 0.0006420200000000, 0.0043233300000000, -0.0012499100000000 ] - [ -0.0001375600000000, 0.0032621200000000, -0.0025517000000000 ] - [ 0.0000775600000000, -0.0030960700000000, 0.0024752300000000 ] - [ -0.0001333400000000, -0.0030957200000000, 0.0024877900000000 ] - [ -0.0000014800000000, 0.0032849100000000, 0.0026390100000000 ] - [ -0.0000322400000000, 0.0034266400000000, 0.0026563400000000 ] - [ 0.0004817400000000, -0.0037657000000000, -0.0031840100000000 ] - [ -0.0003037700000000, -0.0034633200000000, -0.0025775800000000 ] - [ -0.0004919900000000, 0.0017260200000000, 0.0009987000000000 ] - [ -0.0001232000000000, -0.0001638200000000, 0.0009836100000000 ] - [ -0.0015766200000000, -0.0003786600000000, -0.0002905000000000 ] - [ -0.0004463800000000, -0.0007990800000000, -0.0016663800000000 ] - [ 0.0001037200000000, -0.0001410300000000, -0.0011094600000000 ] - [ 0.0001385500000000, -0.0002627900000000, -0.0009544200000000 ] - [ 0.0001303900000000, 0.0003695900000000, 0.0011725100000000 ] - [ 0.0000497000000000, 0.0002291500000000, 0.0010924100000000 ] - [ 0.0000737500000000, 0.0002154800000000, -0.0010641000000000 ] - [ 0.0000537600000000, 0.0003203700000000, -0.0011170800000000 ] - [ -0.0005105300000000, 0.0012808800000000, 0.0003747600000000 ] - [ 0.0000325800000000, -0.0002483400000000, 0.0010814100000000 ] - [ 0.0000603300000000, -0.0000535500000000, 0.0013224300000000 ] - [ -0.0001870100000000, 0.0001142000000000, 0.0010753500000000 ] - [ 0.0001211400000000, -0.0001421800000000, -0.0010108400000000 ] - [ -0.0003264100000000, -0.0000070900000000, -0.0009605700000000 ] - [ 0.0023804800000000, 0.0042770800000000, 0.0033980300000000 ] - [ 0.0004370900000000, 0.0045076600000000, 0.0035213700000000 ] - [ 0.0017265600000000, -0.0059589600000000, -0.0041394100000000 ] - [ 0.0007068300000000, -0.0042002400000000, -0.0034049900000000 ] - [ -0.0009093300000000, 0.0042078200000000, -0.0033931900000000 ] - [ -0.0010286400000000, 0.0042119200000000, -0.0034220000000000 ] - [ -0.0009463700000000, -0.0041003100000000, 0.0034481500000000 ] - [ -0.0008901400000000, -0.0040194600000000, 0.0034781900000000 ] - [ -0.0009247900000000, -0.0039344100000000, -0.0034320200000000 ] - [ -0.0009234400000000, -0.0041327500000000, -0.0034047400000000 ] - [ -0.0009316000000000, 0.0043173600000000, 0.0033541500000000 ] - [ -0.0008719500000000, 0.0042730100000000, 0.0032637700000000 ] - [ 0.0009014100000000, -0.0043814200000000, 0.0036402300000000 ] - [ 0.0009145300000000, -0.0042681100000000, 0.0034999100000000 ] - [ 0.0005285500000000, 0.0049287100000000, -0.0021589400000000 ] - [ 0.0009054800000000, 0.0041127800000000, -0.0033978700000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007896100000000, -0.0012218200000000, -0.0041980400000000 ] - [ 0.0005216500000000, -0.0011591900000000, -0.0040877400000000 ] - [ 0.0003645000000000, 0.0012153800000000, 0.0043632700000000 ] - [ 0.0010343700000000, 0.0009436500000000, 0.0041999500000000 ] - [ -0.0004138500000000, -0.0015102900000000, 0.0040431200000000 ] - [ -0.0007703600000000, -0.0014625900000000, 0.0041376100000000 ] - [ -0.0006142300000000, 0.0013008100000000, -0.0040680600000000 ] - [ -0.0006533700000000, 0.0012238800000000, -0.0040595700000000 ] - [ -0.0006021600000000, 0.0012880700000000, 0.0041320800000000 ] - [ -0.0006751300000000, 0.0012712400000000, 0.0041041500000000 ] - [ -0.0003985000000000, -0.0015336000000000, -0.0040302000000000 ] - [ -0.0011596800000000, -0.0006330800000000, -0.0043671900000000 ] - [ 0.0004814800000000, 0.0009577200000000, -0.0033690400000000 ] - [ 0.0004871000000000, 0.0010596600000000, -0.0042879200000000 ] - [ 0.0007142300000000, -0.0010702600000000, 0.0041065000000000 ] - [ 0.0003605000000000, -0.0007616400000000, 0.0038874200000000 ] - [ 0.0072899300000000, -0.0098225900000000, -0.0004718600000000 ] - [ 0.0298556300000000, -0.0335033900000000, 0.0025818400000000 ] - [ 0.0080193100000000, 0.0101398400000000, -0.0000464900000000 ] - [ 0.0073158000000000, 0.0097654000000000, 0.0002978000000000 ] - [ -0.0075077600000000, -0.0096289200000000, 0.0004627400000000 ] - [ -0.0075157100000000, -0.0096312400000000, 0.0004499200000000 ] - [ -0.0075478100000000, 0.0097013100000000, -0.0003818400000000 ] - [ -0.0075459900000000, 0.0096701700000000, -0.0004114600000000 ] - [ -0.0074135500000000, 0.0097060500000000, 0.0003409000000000 ] - [ -0.0076442800000000, 0.0096876100000000, 0.0003444300000000 ] - [ -0.0074885900000000, -0.0095001600000000, -0.0004319900000000 ] - [ -0.0075026700000000, -0.0096229900000000, -0.0004395900000000 ] - [ 0.0075063500000000, 0.0096294000000000, -0.0003781200000000 ] - [ 0.0071692400000000, 0.0096696700000000, 0.0005442300000000 ] - [ 0.0077021400000000, -0.0097879700000000, 0.0004586700000000 ] - [ 0.0074602200000000, -0.0096817300000000, 0.0004166500000000 ] - [ 0.0001433400000000, 0.0065476700000000, 0.0006687300000000 ] - [ -0.0000359300000000, 0.0065249300000000, 0.0008021000000000 ] - [ 0.0039249200000000, -0.0451476800000000, -0.0328922800000000 ] - [ -0.0002071600000000, -0.0066148200000000, -0.0008934900000000 ] - [ -0.0000526400000000, 0.0065717400000000, -0.0009842800000000 ] - [ -0.0000644600000000, 0.0065497800000000, -0.0009816800000000 ] - [ -0.0000433500000000, -0.0065022700000000, 0.0010088500000000 ] - [ -0.0000733300000000, -0.0064596000000000, 0.0010182500000000 ] - [ -0.0000054900000000, -0.0063385100000000, -0.0010928100000000 ] - [ -0.0000706300000000, -0.0065370400000000, -0.0009995600000000 ] - [ 0.0000024000000000, 0.0064167400000000, 0.0008583700000000 ] - [ 0.0000693000000000, 0.0064047400000000, 0.0007221300000000 ] - [ 0.0000311500000000, -0.0066361600000000, 0.0010964800000000 ] - [ 0.0001080600000000, -0.0066481900000000, 0.0010880600000000 ] - [ 0.0003599600000000, 0.0072410400000000, -0.0003996900000000 ] - [ 0.0000081600000000, 0.0065686100000000, -0.0009620400000000 ] - [ 0.0008715700000000, -0.0382308600000000, -0.0339257800000000 ] - [ -0.0031684200000000, 0.0007120200000000, 0.0020027300000000 ] - [ -0.0030070100000000, -0.0008280700000000, -0.0017491700000000 ] - [ -0.0029651100000000, -0.0007735300000000, -0.0020563700000000 ] - [ 0.0030562800000000, 0.0008436100000000, -0.0019825600000000 ] - [ 0.0030297900000000, 0.0008614200000000, -0.0019817600000000 ] - [ 0.0030250700000000, -0.0005907800000000, 0.0021199900000000 ] - [ 0.0030599200000000, -0.0007810900000000, 0.0019824500000000 ] - [ 0.0030497100000000, -0.0007492900000000, -0.0019263800000000 ] - [ 0.0032038500000000, -0.0006502700000000, -0.0020306700000000 ] - [ 0.0031062700000000, 0.0010664900000000, 0.0018389500000000 ] - [ 0.0030192200000000, 0.0008592700000000, 0.0019807600000000 ] - [ -0.0030293400000000, -0.0009407100000000, 0.0021126300000000 ] - [ -0.0030853600000000, -0.0008201200000000, 0.0019939700000000 ] - [ -0.0029927700000000, 0.0006200000000000, -0.0019679800000000 ] - [ -0.0032751900000000, 0.0006869500000000, -0.0019367500000000 ] - [ 0.0157681000000000, -0.0190773200000000, -0.0034192900000000 ] - [ -0.0063580600000000, 0.0017905100000000, -0.0063779700000000 ] - [ -0.0066062300000000, -0.0019946900000000, 0.0065836300000000 ] - [ -0.0062373200000000, -0.0019215100000000, 0.0063935700000000 ] - [ 0.0062198700000000, 0.0019215900000000, 0.0064555500000000 ] - [ 0.0061669900000000, 0.0019476800000000, 0.0064705300000000 ] - [ 0.0062606000000000, -0.0018473400000000, -0.0059588500000000 ] - [ 0.0061244300000000, -0.0018559900000000, -0.0064373500000000 ] - [ 0.0060613100000000, -0.0017986800000000, 0.0063426600000000 ] - [ 0.0061500200000000, -0.0022443300000000, 0.0064356800000000 ] - [ 0.0061654600000000, 0.0022492100000000, -0.0064545200000000 ] - [ 0.0061798700000000, 0.0019103600000000, -0.0064844200000000 ] - [ -0.0060716500000000, -0.0018244900000000, -0.0064002000000000 ] - [ -0.0062071200000000, -0.0018510400000000, -0.0064132300000000 ] - [ -0.0061488100000000, 0.0017905800000000, 0.0061270800000000 ] - [ -0.0061818300000000, 0.0017371300000000, 0.0064605600000000 ] - [ -0.0514630400000000, 0.1298219100000000, 0.0613861700000000 ] - [ 0.0017014300000000, 0.0047186500000000, 0.0001699900000000 ] - [ 0.0014727000000000, -0.0052261200000000, 0.0002235600000000 ] - [ 0.0018828100000000, -0.0052277800000000, 0.0002039800000000 ] - [ -0.0016078600000000, 0.0048988200000000, -0.0001347300000000 ] - [ -0.0016026200000000, 0.0049011000000000, -0.0001125600000000 ] - [ -0.0014966900000000, -0.0049612600000000, 0.0001111900000000 ] - [ -0.0015468400000000, -0.0049371800000000, 0.0001259600000000 ] - [ -0.0013269200000000, -0.0049881400000000, -0.0000854500000000 ] - [ -0.0016641400000000, -0.0048333700000000, -0.0001463800000000 ] - [ -0.0017048900000000, 0.0048090200000000, 0.0001233800000000 ] - [ -0.0016265800000000, 0.0049293200000000, 0.0001067700000000 ] - [ 0.0013720800000000, -0.0048957100000000, -0.0000881100000000 ] - [ 0.0015798400000000, -0.0048991200000000, 0.0001345800000000 ] - [ 0.0014829300000000, 0.0050350400000000, -0.0000926100000000 ] - [ 0.0016137700000000, 0.0050353700000000, -0.0002393600000000 ] - [ 0.0004436600000000, -0.0038305200000000, 0.0030111800000000 ] - [ 0.0004012200000000, -0.0024955800000000, 0.0024267300000000 ] - [ -0.0001071400000000, 0.0032265000000000, -0.0025302300000000 ] - [ 0.0000591200000000, 0.0032636300000000, -0.0025743900000000 ] - [ -0.0000495500000000, -0.0035937100000000, -0.0025741700000000 ] - [ 0.0000205100000000, -0.0033757600000000, -0.0025689200000000 ] - [ 0.0001803400000000, 0.0031540900000000, 0.0023806000000000 ] - [ -0.0001503400000000, 0.0033218700000000, 0.0025339600000000 ] - [ -0.0006119100000000, 0.0022517800000000, -0.0038444900000000 ] - [ 0.0001578000000000, 0.0033034200000000, -0.0025660600000000 ] - [ -0.0000565000000000, -0.0034684600000000, 0.0026424200000000 ] - [ 0.0001545900000000, -0.0034685300000000, 0.0026300300000000 ] - [ -0.0000205100000000, 0.0032814700000000, 0.0024789400000000 ] - [ 0.0000102000000000, 0.0031395700000000, 0.0024607500000000 ] - [ -0.0005033400000000, -0.0027936500000000, -0.0019321300000000 ] - [ 0.0002774800000000, -0.0030970900000000, -0.0025376100000000 ] - [ 0.0003279200000000, -0.0020569700000000, 0.0011188100000000 ] - [ -0.0000399500000000, -0.0001817400000000, 0.0011259600000000 ] - [ 0.0014085600000000, 0.0007204800000000, -0.0018217700000000 ] - [ 0.0002835700000000, 0.0011500600000000, -0.0004441000000000 ] - [ 0.0000589800000000, -0.0002044500000000, -0.0010010100000000 ] - [ 0.0000270000000000, -0.0000831900000000, -0.0011524400000000 ] - [ 0.0000333000000000, -0.0000203900000000, 0.0009377400000000 ] - [ 0.0001140100000000, 0.0001199300000000, 0.0010181600000000 ] - [ 0.0000900600000000, 0.0001331600000000, -0.0010463100000000 ] - [ 0.0001087000000000, 0.0000286800000000, -0.0009937800000000 ] - [ 0.0006760800000000, -0.0016389300000000, 0.0017359100000000 ] - [ 0.0001286700000000, -0.0000989500000000, 0.0010276900000000 ] - [ -0.0002232700000000, 0.0004040500000000, 0.0007881400000000 ] - [ 0.0000224100000000, 0.0002353400000000, 0.0010344900000000 ] - [ -0.0002858800000000, -0.0002036400000000, -0.0010992400000000 ] - [ 0.0001641500000000, -0.0003392200000000, -0.0011494500000000 ] - [ -0.0005276300000000, 0.0040634200000000, 0.0034099800000000 ] - [ 0.0014182100000000, 0.0038282100000000, 0.0032734100000000 ] - [ 0.0001252300000000, -0.0023769100000000, -0.0026740900000000 ] - [ 0.0011428200000000, -0.0041317100000000, -0.0033977100000000 ] - [ -0.0009412300000000, 0.0041300200000000, -0.0034082900000000 ] - [ -0.0008248500000000, 0.0041229000000000, -0.0033780100000000 ] - [ -0.0009049800000000, -0.0042335200000000, 0.0033546100000000 ] - [ -0.0009606200000000, -0.0043139500000000, 0.0033248700000000 ] - [ -0.0009262600000000, -0.0043976300000000, -0.0033712600000000 ] - [ -0.0009280200000000, -0.0042016500000000, -0.0033978000000000 ] - [ -0.0009196600000000, 0.0040207200000000, 0.0034476500000000 ] - [ -0.0009786200000000, 0.0040624000000000, 0.0035374100000000 ] - [ 0.0009492000000000, -0.0039521000000000, 0.0031627100000000 ] - [ 0.0009374600000000, -0.0040643600000000, 0.0033027300000000 ] - [ 0.0013309300000000, 0.0033992600000000, -0.0046802200000000 ] - [ 0.0009453100000000, 0.0042249700000000, -0.0034045700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003050800000000, -0.0022470500000000, -0.0042278800000000 ] - [ 0.0004187600000000, -0.0008444400000000, -0.0038736200000000 ] - [ 0.0007584600000000, 0.0012400400000000, 0.0038519600000000 ] - [ 0.0004120200000000, 0.0013379600000000, 0.0039456000000000 ] - [ -0.0006879600000000, -0.0010502400000000, 0.0044059400000000 ] - [ -0.0008308300000000, -0.0015874300000000, 0.0043051500000000 ] - [ -0.0006172400000000, 0.0011521000000000, -0.0041043300000000 ] - [ -0.0006843900000000, 0.0011999300000000, -0.0041016100000000 ] - [ -0.0005824700000000, 0.0011754100000000, 0.0040535600000000 ] - [ -0.0006532100000000, 0.0011544900000000, 0.0040683500000000 ] - [ -0.0006001000000000, -0.0011514600000000, -0.0039784700000000 ] - [ -0.0008086200000000, -0.0010801500000000, -0.0040501400000000 ] - [ 0.0008032500000000, 0.0012990400000000, -0.0041895900000000 ] - [ 0.0005926700000000, 0.0012628400000000, -0.0040998500000000 ] - [ 0.0004051600000000, -0.0013724600000000, 0.0039566500000000 ] - [ 0.0009583600000000, -0.0014197500000000, 0.0040867000000000 ] - [ 0.0072949800000000, -0.0095633300000000, -0.0001285100000000 ] - [ 0.0255443000000000, -0.0132965000000000, 0.0213003200000000 ] - [ 0.0076864500000000, 0.0101058300000000, 0.0004923200000000 ] - [ 0.0073775600000000, 0.0097600200000000, 0.0004058500000000 ] - [ -0.0074963500000000, -0.0096852600000000, 0.0003381000000000 ] - [ -0.0075534300000000, -0.0096578800000000, 0.0004021300000000 ] - [ -0.0074544100000000, 0.0096133600000000, -0.0004634000000000 ] - [ -0.0075106200000000, 0.0096401600000000, -0.0004520400000000 ] - [ -0.0075082800000000, 0.0095472400000000, 0.0005185400000000 ] - [ -0.0074342700000000, 0.0096119200000000, 0.0005260800000000 ] - [ -0.0075169200000000, -0.0096870700000000, -0.0003471500000000 ] - [ -0.0075720000000000, -0.0096866300000000, -0.0003760400000000 ] - [ 0.0074715300000000, 0.0096706700000000, -0.0004430500000000 ] - [ 0.0077105400000000, 0.0096179600000000, -0.0009671700000000 ] - [ 0.0074140800000000, -0.0096298600000000, 0.0002112100000000 ] - [ 0.0075228300000000, -0.0096498600000000, 0.0003506600000000 ] - [ 0.0000303800000000, 0.0063617000000000, 0.0011208400000000 ] - [ 0.0002300900000000, 0.0066600000000000, 0.0011014800000000 ] - [ 0.0015475800000000, 0.0263991100000000, 0.0476704400000000 ] - [ 0.0000997900000000, -0.0065550400000000, -0.0010133200000000 ] - [ -0.0000368500000000, 0.0067024200000000, -0.0011733000000000 ] - [ -0.0000699700000000, 0.0065696600000000, -0.0010096300000000 ] - [ -0.0000569600000000, -0.0066009000000000, 0.0009526000000000 ] - [ -0.0000548600000000, -0.0066275600000000, 0.0009592100000000 ] - [ -0.0000776700000000, -0.0067102800000000, -0.0008682500000000 ] - [ -0.0000692200000000, -0.0065887500000000, -0.0009774800000000 ] - [ -0.0001874400000000, 0.0071618600000000, 0.0014453400000000 ] - [ -0.0003096600000000, 0.0063893600000000, 0.0012273100000000 ] - [ 0.0000314800000000, -0.0064815500000000, 0.0008579300000000 ] - [ 0.0000233400000000, -0.0065454200000000, 0.0009398600000000 ] - [ -0.0000315800000000, 0.0064142100000000, -0.0014123000000000 ] - [ 0.0000733300000000, 0.0065414900000000, -0.0010112400000000 ] - [ 0.0007153800000000, 0.0388297300000000, 0.0594708300000000 ] - [ -0.0032121200000000, 0.0007098300000000, 0.0020407600000000 ] - [ -0.0030024900000000, -0.0005568300000000, -0.0019052400000000 ] - [ -0.0031120400000000, -0.0007712400000000, -0.0018359900000000 ] - [ 0.0030576700000000, 0.0007942900000000, -0.0020017100000000 ] - [ 0.0030984100000000, 0.0007520800000000, -0.0019512900000000 ] - [ 0.0030870500000000, -0.0009427000000000, 0.0018332200000000 ] - [ 0.0030402900000000, -0.0008293900000000, 0.0019537800000000 ] - [ 0.0031107900000000, -0.0007979000000000, -0.0018727600000000 ] - [ 0.0029390500000000, -0.0009711900000000, -0.0019664100000000 ] - [ 0.0030839400000000, 0.0007384300000000, 0.0019984400000000 ] - [ 0.0030519700000000, 0.0007690900000000, 0.0019896000000000 ] - [ -0.0030461900000000, -0.0005280800000000, 0.0016309200000000 ] - [ -0.0030658900000000, -0.0007838400000000, 0.0019458500000000 ] - [ -0.0031194200000000, 0.0008626600000000, -0.0020769500000000 ] - [ -0.0028868700000000, 0.0007504800000000, -0.0019222800000000 ] - [ 0.0122057100000000, -0.0008654500000000, 0.0144998700000000 ] - [ -0.0062411000000000, 0.0018738700000000, -0.0063805500000000 ] - [ -0.0065573200000000, -0.0019765700000000, 0.0065974000000000 ] - [ -0.0062077500000000, -0.0017101000000000, 0.0065510500000000 ] - [ 0.0061081900000000, 0.0017958100000000, 0.0063950200000000 ] - [ 0.0061682300000000, 0.0018230800000000, 0.0064547200000000 ] - [ 0.0061083500000000, -0.0019194500000000, -0.0069897600000000 ] - [ 0.0061786800000000, -0.0018678000000000, -0.0064851100000000 ] - [ 0.0067071500000000, -0.0021510000000000, 0.0064535600000000 ] - [ 0.0061375400000000, -0.0017811300000000, 0.0064530700000000 ] - [ 0.0062022800000000, 0.0016273300000000, -0.0064473800000000 ] - [ 0.0060702600000000, 0.0018322200000000, -0.0064282800000000 ] - [ -0.0062038600000000, -0.0018959000000000, -0.0064834500000000 ] - [ -0.0061906500000000, -0.0018819800000000, -0.0064978600000000 ] - [ -0.0062514300000000, 0.0018637100000000, 0.0063270600000000 ] - [ -0.0059685700000000, 0.0020838500000000, 0.0061395000000000 ] - [ -0.0387810200000000, -0.0564845700000000, -0.1540475400000000 ] - [ 0.0017875300000000, 0.0048922000000000, 0.0000969300000000 ] - [ 0.0016192000000000, -0.0052603900000000, -0.0001685100000000 ] - [ 0.0017627300000000, -0.0052905600000000, -0.0001696000000000 ] - [ -0.0015233100000000, 0.0049269400000000, -0.0001173500000000 ] - [ -0.0015472000000000, 0.0049486500000000, -0.0001530800000000 ] - [ -0.0016238200000000, -0.0049522700000000, 0.0002185700000000 ] - [ -0.0015967000000000, -0.0049362000000000, 0.0001279100000000 ] - [ -0.0019736900000000, -0.0049758200000000, -0.0006058800000000 ] - [ -0.0014701500000000, -0.0049139200000000, 0.0000022900000000 ] - [ -0.0015386800000000, 0.0049369200000000, 0.0001218100000000 ] - [ -0.0014900800000000, 0.0049538900000000, 0.0001203400000000 ] - [ 0.0017545900000000, -0.0051493300000000, 0.0003102500000000 ] - [ 0.0016124600000000, -0.0049273600000000, 0.0001488600000000 ] - [ 0.0015661900000000, 0.0048214000000000, -0.0000491200000000 ] - [ 0.0015853000000000, 0.0049681700000000, -0.0000483900000000 ] - [ 0.0006224700000000, -0.0034525600000000, 0.0030275800000000 ] - [ -0.0017768200000000, -0.0052231200000000, 0.0029896800000000 ] - [ -0.0001071300000000, 0.0032287300000000, -0.0025727800000000 ] - [ 0.0000635500000000, 0.0032683100000000, -0.0025203900000000 ] - [ -0.0001277900000000, -0.0029620500000000, -0.0024294300000000 ] - [ 0.0001233300000000, -0.0032380900000000, -0.0025593000000000 ] - [ -0.0001276000000000, 0.0033441900000000, 0.0027661300000000 ] - [ 0.0001728000000000, 0.0033225200000000, 0.0026591900000000 ] - [ 0.0004691200000000, 0.0037238300000000, -0.0009346400000000 ] - [ -0.0000038400000000, 0.0032971900000000, -0.0025544300000000 ] - [ 0.0001780200000000, -0.0029657700000000, 0.0024628000000000 ] - [ -0.0001323000000000, -0.0032203600000000, 0.0024825700000000 ] - [ -0.0000084800000000, 0.0033083400000000, 0.0025569800000000 ] - [ -0.0000095500000000, 0.0032929800000000, 0.0026689100000000 ] - [ 0.0006063600000000, -0.0041531300000000, -0.0016064400000000 ] - [ 0.0001503600000000, -0.0033364100000000, -0.0026767200000000 ] - [ -0.0007545100000000, 0.0008646100000000, -0.0002954700000000 ] - [ 0.0001322500000000, -0.0002058800000000, 0.0010392900000000 ] - [ -0.0017522400000000, -0.0001782600000000, -0.0010865100000000 ] - [ 0.0003270500000000, 0.0001307200000000, -0.0007622500000000 ] - [ 0.0001102200000000, -0.0002338200000000, -0.0010054100000000 ] - [ 0.0000213100000000, -0.0002529500000000, -0.0009983100000000 ] - [ 0.0000674200000000, 0.0002745800000000, 0.0011463900000000 ] - [ 0.0000898200000000, 0.0002071700000000, 0.0010906100000000 ] - [ 0.0001091900000000, 0.0002721800000000, -0.0011125300000000 ] - [ 0.0000314900000000, 0.0002400200000000, -0.0011171600000000 ] - [ -0.0008314100000000, -0.0004620800000000, -0.0000740800000000 ] - [ 0.0002677400000000, -0.0001076500000000, 0.0009740100000000 ] - [ -0.0000911200000000, 0.0000454100000000, 0.0013409700000000 ] - [ -0.0000636700000000, 0.0001343100000000, 0.0011639600000000 ] - [ 0.0000382800000000, -0.0001073900000000, -0.0008440100000000 ] - [ -0.0002310300000000, -0.0000986400000000, -0.0010002700000000 ] - [ 0.0024307600000000, 0.0051646000000000, 0.0029419100000000 ] - [ 0.0011385400000000, 0.0037505400000000, 0.0025346500000000 ] - [ 0.0016465500000000, -0.0058362600000000, -0.0003862800000000 ] - [ 0.0009338300000000, -0.0042548300000000, -0.0034277300000000 ] - [ -0.0009329500000000, 0.0041706800000000, -0.0033411800000000 ] - [ -0.0008647100000000, 0.0042524300000000, -0.0034491000000000 ] - [ -0.0009277600000000, -0.0041231200000000, 0.0034422000000000 ] - [ -0.0009132000000000, -0.0040504400000000, 0.0034929600000000 ] - [ -0.0009905800000000, -0.0039651800000000, -0.0034635700000000 ] - [ -0.0008602800000000, -0.0041006400000000, -0.0034195300000000 ] - [ -0.0008669900000000, 0.0041055600000000, 0.0033773500000000 ] - [ -0.0010009200000000, 0.0043096400000000, 0.0031973600000000 ] - [ 0.0008704500000000, -0.0042469100000000, 0.0036166500000000 ] - [ 0.0009804500000000, -0.0042438000000000, 0.0035527100000000 ] - [ 0.0002907600000000, 0.0048281700000000, -0.0010025800000000 ] - [ 0.0010474400000000, 0.0041789900000000, -0.0033876100000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0009669200000000, -0.0001460200000000, -0.0039463000000000 ] - [ 0.0008572600000000, -0.0015582500000000, -0.0043018400000000 ] - [ 0.0005132500000000, 0.0011571600000000, 0.0043175100000000 ] - [ 0.0008547000000000, 0.0010576700000000, 0.0042172400000000 ] - [ -0.0005852900000000, -0.0013500400000000, 0.0037674900000000 ] - [ -0.0004338800000000, -0.0008040700000000, 0.0038639800000000 ] - [ -0.0006529700000000, 0.0012443100000000, -0.0040669300000000 ] - [ -0.0005870000000000, 0.0011968600000000, -0.0040703100000000 ] - [ -0.0006881900000000, 0.0012211600000000, 0.0041170600000000 ] - [ -0.0006179600000000, 0.0012424400000000, 0.0041016100000000 ] - [ -0.0006717200000000, -0.0012450100000000, -0.0041941200000000 ] - [ -0.0004561900000000, -0.0013252100000000, -0.0041178900000000 ] - [ 0.0004721200000000, 0.0011033800000000, -0.0039845700000000 ] - [ 0.0006791300000000, 0.0011344300000000, -0.0040721500000000 ] - [ 0.0008668000000000, -0.0010242200000000, 0.0042131300000000 ] - [ 0.0003097500000000, -0.0009750000000000, 0.0040804900000000 ] - [ 0.0077402400000000, -0.0097480600000000, -0.0006974100000000 ] - [ -0.0109449700000000, -0.0058870800000000, -0.0221866900000000 ] - [ 0.0073412000000000, 0.0092098600000000, 0.0003244400000000 ] - [ 0.0076530100000000, 0.0095539100000000, 0.0004201600000000 ] - [ -0.0075346800000000, -0.0096238100000000, 0.0004865900000000 ] - [ -0.0074791900000000, -0.0096532300000000, 0.0004222100000000 ] - [ -0.0075800600000000, 0.0096990900000000, -0.0003621400000000 ] - [ -0.0075233700000000, 0.0096724600000000, -0.0003738400000000 ] - [ -0.0075235700000000, 0.0097633100000000, 0.0003080100000000 ] - [ -0.0075982400000000, 0.0097001800000000, 0.0002991800000000 ] - [ -0.0075190400000000, -0.0096248800000000, -0.0004779200000000 ] - [ -0.0074624200000000, -0.0096253200000000, -0.0004491200000000 ] - [ 0.0075655000000000, 0.0096426900000000, -0.0003818100000000 ] - [ 0.0073234200000000, 0.0096960000000000, 0.0001516500000000 ] - [ 0.0076187800000000, -0.0096822700000000, 0.0006117200000000 ] - [ 0.0075112400000000, -0.0096614400000000, 0.0004733200000000 ] - [ 0.0000823500000000, 0.0067597000000000, 0.0008590100000000 ] - [ -0.0001188400000000, 0.0064623800000000, 0.0008815700000000 ] - [ -0.0014719400000000, -0.0414365600000000, -0.0515014900000000 ] - [ 0.0000130600000000, -0.0065663300000000, -0.0009686200000000 ] - [ -0.0000755700000000, 0.0064230000000000, -0.0008134400000000 ] - [ -0.0000418500000000, 0.0065530000000000, -0.0009733900000000 ] - [ -0.0000547500000000, -0.0065215500000000, 0.0010294200000000 ] - [ -0.0000574100000000, -0.0064964800000000, 0.0010240500000000 ] - [ -0.0000337900000000, -0.0064102800000000, -0.0011129700000000 ] - [ -0.0000425100000000, -0.0065329500000000, -0.0010045800000000 ] - [ 0.0000719900000000, 0.0059661200000000, 0.0005380800000000 ] - [ 0.0001992200000000, 0.0067372300000000, 0.0007589100000000 ] - [ 0.0000813000000000, -0.0066419600000000, 0.0011254800000000 ] - [ 0.0000894500000000, -0.0065760500000000, 0.0010401800000000 ] - [ 0.0001465900000000, 0.0067101000000000, -0.0005630900000000 ] - [ 0.0000394200000000, 0.0065797900000000, -0.0009696600000000 ] - [ -0.0066951500000000, -0.0351440800000000, -0.0533040800000000 ] - [ -0.0029004500000000, 0.0009014300000000, 0.0018978800000000 ] - [ -0.0031149900000000, -0.0010484800000000, -0.0020351300000000 ] - [ -0.0030105100000000, -0.0008331200000000, -0.0021110400000000 ] - [ 0.0030609100000000, 0.0008133300000000, -0.0019401200000000 ] - [ 0.0030204100000000, 0.0008583900000000, -0.0019930000000000 ] - [ 0.0030324100000000, -0.0006647000000000, 0.0021029300000000 ] - [ 0.0030782100000000, -0.0007771400000000, 0.0019858200000000 ] - [ 0.0030074100000000, -0.0008089900000000, -0.0020667400000000 ] - [ 0.0031770800000000, -0.0006390800000000, -0.0019749400000000 ] - [ 0.0030349400000000, 0.0008685600000000, 0.0019392000000000 ] - [ 0.0030666800000000, 0.0008375200000000, 0.0019495700000000 ] - [ -0.0030714300000000, -0.0010777100000000, 0.0023078900000000 ] - [ -0.0030520700000000, -0.0008211600000000, 0.0019915000000000 ] - [ -0.0029960000000000, 0.0007461400000000, -0.0018670800000000 ] - [ -0.0032295000000000, 0.0008539400000000, -0.0020260900000000 ] - [ -0.0241167800000000, 0.0045500000000000, -0.0273468800000000 ] - [ -0.0060912800000000, 0.0018588000000000, -0.0065320800000000 ] - [ -0.0057812300000000, -0.0017569200000000, 0.0063145500000000 ] - [ -0.0061257100000000, -0.0020213700000000, 0.0063607700000000 ] - [ 0.0062277300000000, 0.0019365900000000, 0.0065159900000000 ] - [ 0.0061648800000000, 0.0019081000000000, 0.0064553900000000 ] - [ 0.0062277100000000, -0.0018135100000000, -0.0059317300000000 ] - [ 0.0061576400000000, -0.0018643600000000, -0.0064286600000000 ] - [ 0.0056296500000000, -0.0015788600000000, 0.0064614200000000 ] - [ 0.0061979600000000, -0.0019508200000000, 0.0064579200000000 ] - [ 0.0061354500000000, 0.0021059700000000, -0.0064665400000000 ] - [ 0.0062664800000000, 0.0019004300000000, -0.0064852100000000 ] - [ -0.0061338200000000, -0.0018365500000000, -0.0064295600000000 ] - [ -0.0061472300000000, -0.0018502900000000, -0.0064160200000000 ] - [ -0.0060820700000000, 0.0018687300000000, 0.0065880900000000 ] - [ -0.0063663200000000, 0.0016472500000000, 0.0067605100000000 ] - [ 0.0418234400000000, 0.0660602700000000, 0.1540428600000000 ] - [ 0.0013565500000000, 0.0049614100000000, 0.0001703500000000 ] - [ 0.0015375800000000, -0.0045884800000000, -0.0000951800000000 ] - [ 0.0013876300000000, -0.0045658700000000, -0.0000963600000000 ] - [ -0.0016224100000000, 0.0049280300000000, -0.0001539500000000 ] - [ -0.0015994700000000, 0.0049060300000000, -0.0001173400000000 ] - [ -0.0015248900000000, -0.0049042200000000, 0.0000526900000000 ] - [ -0.0015520300000000, -0.0049189800000000, 0.0001405100000000 ] - [ -0.0011761500000000, -0.0048761200000000, 0.0003323800000000 ] - [ -0.0016747800000000, -0.0049394100000000, -0.0002729500000000 ] - [ -0.0016098600000000, 0.0049159400000000, 0.0001465300000000 ] - [ -0.0016581500000000, 0.0048992000000000, 0.0001480700000000 ] - [ 0.0013906000000000, -0.0047044600000000, -0.0000452900000000 ] - [ 0.0015336400000000, -0.0049274900000000, 0.0001199200000000 ] - [ 0.0015835100000000, 0.0050336600000000, -0.0002202600000000 ] - [ 0.0015618500000000, 0.0048868700000000, -0.0002193400000000 ] - [ -0.0006545000000000, -0.0031043800000000, 0.0020847200000000 ] - [ 0.0017058100000000, -0.0013768200000000, 0.0021797500000000 ] - [ 0.0000855100000000, 0.0033364200000000, -0.0025471500000000 ] - [ -0.0000828600000000, 0.0032946100000000, -0.0025968100000000 ] - [ 0.0001506300000000, -0.0036033600000000, -0.0026889300000000 ] - [ -0.0001021000000000, -0.0033245200000000, -0.0025585300000000 ] - [ 0.0001483600000000, 0.0032208700000000, 0.0023512600000000 ] - [ -0.0001484400000000, 0.0032432000000000, 0.0024594600000000 ] - [ -0.0004400800000000, 0.0028630300000000, -0.0041524000000000 ] - [ 0.0000265300000000, 0.0032670300000000, -0.0025641600000000 ] - [ -0.0001572200000000, -0.0035987300000000, 0.0026546800000000 ] - [ 0.0001559800000000, -0.0033422300000000, 0.0026342000000000 ] - [ -0.0000131100000000, 0.0032559000000000, 0.0025590800000000 ] - [ -0.0000122600000000, 0.0032703800000000, 0.0024477700000000 ] - [ -0.0006233000000000, -0.0024146000000000, -0.0034990900000000 ] - [ -0.0001764200000000, -0.0032278600000000, -0.0024417200000000 ] - [ 0.0005930700000000, -0.0012115900000000, 0.0024118300000000 ] - [ -0.0002960000000000, -0.0001418600000000, 0.0010692000000000 ] - [ 0.0015865200000000, 0.0005224400000000, -0.0010360100000000 ] - [ -0.0004896800000000, 0.0002224800000000, -0.0013495100000000 ] - [ 0.0000542500000000, -0.0001131400000000, -0.0011064400000000 ] - [ 0.0001427500000000, -0.0000962500000000, -0.0011095100000000 ] - [ 0.0000964100000000, 0.0000734700000000, 0.0009625400000000 ] - [ 0.0000748200000000, 0.0001409900000000, 0.0010189700000000 ] - [ 0.0000550400000000, 0.0000766300000000, -0.0009984800000000 ] - [ 0.0001324600000000, 0.0001084100000000, -0.0009940900000000 ] - [ 0.0009935100000000, 0.0001057300000000, 0.0021769200000000 ] - [ -0.0001048500000000, -0.0002399000000000, 0.0011349100000000 ] - [ -0.0000720200000000, 0.0003022800000000, 0.0007715100000000 ] - [ -0.0001002300000000, 0.0002134400000000, 0.0009458000000000 ] - [ -0.0002031400000000, -0.0002404800000000, -0.0012672800000000 ] - [ 0.0000702000000000, -0.0002488000000000, -0.0011086700000000 ] - [ -0.0005841100000000, 0.0031746400000000, 0.0038700600000000 ] - [ 0.0007094600000000, 0.0045886300000000, 0.0042642100000000 ] - [ 0.0002106600000000, -0.0024949100000000, -0.0064545000000000 ] - [ 0.0009181000000000, -0.0040803700000000, -0.0033751700000000 ] - [ -0.0009162100000000, 0.0041638900000000, -0.0034620500000000 ] - [ -0.0009874300000000, 0.0040831600000000, -0.0033545100000000 ] - [ -0.0009226300000000, -0.0042111900000000, 0.0033594800000000 ] - [ -0.0009370700000000, -0.0042829600000000, 0.0033101300000000 ] - [ -0.0008609500000000, -0.0043680000000000, -0.0033405100000000 ] - [ -0.0009895700000000, -0.0042330900000000, -0.0033841300000000 ] - [ -0.0009825400000000, 0.0042300100000000, 0.0034257400000000 ] - [ -0.0008499400000000, 0.0040233500000000, 0.0036027800000000 ] - [ 0.0009802800000000, -0.0040892500000000, 0.0031861200000000 ] - [ 0.0008727300000000, -0.0040904700000000, 0.0032517200000000 ] - [ 0.0015718800000000, 0.0034937400000000, -0.0058369200000000 ] - [ 0.0008022800000000, 0.0041554500000000, -0.0034156400000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005108700000000, -0.0009838600000000, -0.0040031300000000 ] - [ 0.0005748100000000, -0.0014155900000000, -0.0041612400000000 ] - [ 0.0009009700000000, 0.0012254100000000, 0.0040209500000000 ] - [ 0.0004320700000000, 0.0012179300000000, 0.0041217800000000 ] - [ 0.0015900700000000, 0.0012986400000000, 0.0034366600000000 ] - [ -0.0015280700000000, -0.0008900800000000, 0.0041891600000000 ] - [ -0.0007010700000000, 0.0011726000000000, -0.0040870900000000 ] - [ -0.0005552200000000, 0.0011651100000000, -0.0040610900000000 ] - [ -0.0005897700000000, 0.0011410600000000, 0.0040824100000000 ] - [ -0.0006947500000000, 0.0011930200000000, 0.0040991800000000 ] - [ -0.0015141800000000, -0.0013816000000000, -0.0042270300000000 ] - [ 0.0045216700000000, -0.0062494200000000, -0.0022036900000000 ] - [ 0.0005983200000000, 0.0011899700000000, -0.0041872700000000 ] - [ 0.0006414600000000, 0.0012498100000000, -0.0040191100000000 ] - [ 0.0009582300000000, -0.0012062300000000, 0.0041438500000000 ] - [ 0.0004005000000000, -0.0012298600000000, 0.0039982700000000 ] - [ 0.0075441500000000, -0.0086141600000000, -0.0014730800000000 ] - [ 0.0069595100000000, -0.0095551800000000, -0.0005007700000000 ] - [ 0.0075779300000000, 0.0097696400000000, 0.0002547100000000 ] - [ 0.0071952200000000, 0.0095304300000000, 0.0005070300000000 ] - [ -0.0077371400000000, -0.0097324600000000, 0.0005209300000000 ] - [ -0.0073712400000000, -0.0096474200000000, 0.0003668900000000 ] - [ -0.0073544700000000, 0.0097341200000000, -0.0003444700000000 ] - [ -0.0076434900000000, 0.0096210800000000, -0.0005924700000000 ] - [ -0.0077853000000000, 0.0096002200000000, 0.0003296000000000 ] - [ -0.0072764500000000, 0.0096796800000000, 0.0004299500000000 ] - [ -0.0073722000000000, -0.0097269400000000, -0.0003521300000000 ] - [ -0.0076026500000000, -0.0095465700000000, -0.0003988400000000 ] - [ 0.0077054100000000, 0.0096234200000000, -0.0005834800000000 ] - [ 0.0073969800000000, 0.0096650900000000, -0.0003477700000000 ] - [ 0.0078610000000000, -0.0096681000000000, 0.0005411900000000 ] - [ 0.0073629200000000, -0.0097278400000000, 0.0002697300000000 ] - [ 0.0002234000000000, 0.0067310400000000, 0.0008616600000000 ] - [ -0.0000215400000000, 0.0064638200000000, 0.0010168800000000 ] - [ -0.0000535200000000, -0.0063857200000000, -0.0012037400000000 ] - [ 0.0000368200000000, -0.0066551200000000, -0.0007133700000000 ] - [ -0.0001919200000000, 0.0063863800000000, -0.0006173200000000 ] - [ 0.0001203300000000, 0.0068402300000000, -0.0013479000000000 ] - [ -0.0000444300000000, -0.0065620200000000, 0.0010357400000000 ] - [ -0.0000810500000000, -0.0065714900000000, 0.0009737000000000 ] - [ -0.0000840200000000, -0.0066412900000000, -0.0010975000000000 ] - [ -0.0000259400000000, -0.0065589000000000, -0.0008468000000000 ] - [ -0.0000021700000000, 0.0062993200000000, 0.0011058900000000 ] - [ -0.0003797200000000, 0.0065782500000000, 0.0010808900000000 ] - [ 0.0001732400000000, -0.0066955100000000, 0.0011405400000000 ] - [ -0.0000019300000000, -0.0065410000000000, 0.0009260800000000 ] - [ 0.0000310500000000, 0.0065983900000000, -0.0009508000000000 ] - [ 0.0000165200000000, 0.0064144500000000, -0.0010731100000000 ] - [ -0.0031454800000000, 0.0008563900000000, 0.0017801900000000 ] - [ -0.0021008400000000, 0.0024483300000000, 0.0029815500000000 ] - [ -0.0029839300000000, -0.0007452000000000, -0.0020235800000000 ] - [ -0.0030981200000000, -0.0008037900000000, -0.0019272800000000 ] - [ 0.0032271600000000, 0.0007227800000000, -0.0018606000000000 ] - [ 0.0028754800000000, 0.0008718300000000, -0.0019657100000000 ] - [ 0.0030471600000000, -0.0009072200000000, 0.0020547200000000 ] - [ 0.0030874500000000, -0.0006852800000000, 0.0018952200000000 ] - [ 0.0030334200000000, -0.0010024200000000, -0.0021506600000000 ] - [ 0.0030273000000000, -0.0007911700000000, -0.0019392000000000 ] - [ 0.0029520500000000, 0.0004913000000000, 0.0019222200000000 ] - [ 0.0031677400000000, 0.0011011700000000, 0.0021488200000000 ] - [ -0.0030691900000000, -0.0007613000000000, 0.0019554400000000 ] - [ -0.0030413400000000, -0.0008668100000000, 0.0020034100000000 ] - [ -0.0027452200000000, 0.0011950500000000, -0.0015331700000000 ] - [ -0.0033137500000000, 0.0006260800000000, -0.0020616400000000 ] - [ -0.0051884300000000, 0.0015273800000000, -0.0057543700000000 ] - [ -0.0059634500000000, 0.0016967900000000, -0.0063107500000000 ] - [ -0.0060236500000000, -0.0018883600000000, 0.0064801300000000 ] - [ -0.0063885800000000, -0.0019058200000000, 0.0064976000000000 ] - [ 0.0062747800000000, 0.0018270000000000, 0.0064586200000000 ] - [ 0.0060608100000000, 0.0019198800000000, 0.0064149800000000 ] - [ 0.0060843600000000, -0.0018433500000000, -0.0064785200000000 ] - [ 0.0062704900000000, -0.0018531900000000, -0.0063776800000000 ] - [ 0.0062612200000000, -0.0018735900000000, 0.0063429700000000 ] - [ 0.0059865800000000, -0.0018145500000000, 0.0065772100000000 ] - [ 0.0060908800000000, 0.0018810200000000, -0.0064517700000000 ] - [ 0.0062494100000000, 0.0017674100000000, -0.0064875100000000 ] - [ -0.0061994800000000, -0.0018773200000000, -0.0064353800000000 ] - [ -0.0061582500000000, -0.0018680300000000, -0.0064516100000000 ] - [ -0.0049480900000000, 0.0020758700000000, 0.0076248600000000 ] - [ -0.0065715200000000, 0.0019900700000000, 0.0065500100000000 ] - [ 0.0032027200000000, 0.0044611300000000, 0.0007689900000000 ] - [ 0.0028694100000000, 0.0045209200000000, -0.0016388500000000 ] - [ 0.0014422800000000, -0.0050234200000000, -0.0000382400000000 ] - [ 0.0018640700000000, -0.0048564400000000, -0.0002069100000000 ] - [ -0.0015708800000000, 0.0048673500000000, -0.0002731900000000 ] - [ -0.0014742400000000, 0.0049367500000000, -0.0000217900000000 ] - [ -0.0016230500000000, -0.0047668000000000, -0.0000256300000000 ] - [ -0.0015893500000000, -0.0050982700000000, 0.0002724400000000 ] - [ -0.0014232500000000, -0.0042972100000000, 0.0003218300000000 ] - [ -0.0014449600000000, -0.0050741400000000, -0.0001500000000000 ] - [ -0.0015530800000000, 0.0050701600000000, 0.0002778900000000 ] - [ -0.0016675600000000, 0.0048592000000000, -0.0000331400000000 ] - [ 0.0016320900000000, -0.0049366500000000, 0.0001369300000000 ] - [ 0.0015252900000000, -0.0049064300000000, 0.0001353400000000 ] - [ 0.0009816400000000, 0.0054184200000000, -0.0007510900000000 ] - [ 0.0016233000000000, 0.0046367200000000, -0.0002982100000000 ] - [ -0.0171308500000000, -0.0030575200000000, 0.0008077200000000 ] - [ 0.0008383600000000, -0.0032317600000000, 0.0025057800000000 ] - [ -0.0000071000000000, 0.0032860000000000, -0.0025390200000000 ] - [ -0.0000074200000000, 0.0033409000000000, -0.0026181800000000 ] - [ 0.0001695900000000, -0.0032434200000000, -0.0025728200000000 ] - [ -0.0001327100000000, -0.0032594200000000, -0.0024985000000000 ] - [ -0.0000723100000000, 0.0032298000000000, 0.0025861000000000 ] - [ 0.0001014400000000, 0.0032854300000000, 0.0025624100000000 ] - [ 0.0001601400000000, 0.0033077600000000, -0.0024662800000000 ] - [ -0.0002097200000000, 0.0031425300000000, -0.0026842500000000 ] - [ -0.0001267000000000, -0.0032734000000000, 0.0025792000000000 ] - [ 0.0001567300000000, -0.0032821600000000, 0.0025755400000000 ] - [ -0.0000881200000000, 0.0033250200000000, 0.0025574000000000 ] - [ 0.0000519700000000, 0.0032884700000000, 0.0025348500000000 ] - [ 0.0025999900000000, -0.0040922500000000, -0.0045083000000000 ] - [ 0.0026221900000000, -0.0025019600000000, -0.0008897200000000 ] - [ 0.0000919400000000, -0.0003366600000000, 0.0011227700000000 ] - [ -0.0003583900000000, 0.0003477500000000, 0.0008752300000000 ] - [ -0.0004091400000000, -0.0000580200000000, -0.0003048600000000 ] - [ 0.0003844200000000, 0.0002457400000000, -0.0013601300000000 ] - [ -0.0015530500000000, -0.0003948400000000, -0.0010999900000000 ] - [ 0.0005018700000000, -0.0001477600000000, -0.0010073300000000 ] - [ 0.0000914600000000, 0.0002125800000000, 0.0010125800000000 ] - [ 0.0000765200000000, 0.0001644500000000, 0.0010776900000000 ] - [ -0.0000488700000000, 0.0002434400000000, -0.0010934600000000 ] - [ 0.0001946700000000, 0.0001960800000000, -0.0010518100000000 ] - [ 0.0009838900000000, 0.0009889800000000, 0.0020163100000000 ] - [ 0.0010819000000000, -0.0008710100000000, -0.0000122700000000 ] - [ 0.0000711800000000, 0.0001275900000000, 0.0010086000000000 ] - [ -0.0002236500000000, 0.0001931700000000, 0.0012136600000000 ] - [ -0.0001199600000000, -0.0003765600000000, -0.0011479000000000 ] - [ 0.0000036300000000, -0.0001198900000000, -0.0010072100000000 ] - [ 0.0007809200000000, 0.0029938300000000, 0.0037885100000000 ] - [ 0.0015462900000000, 0.0045518500000000, 0.0033113000000000 ] - [ 0.0010608000000000, -0.0042895600000000, -0.0031745200000000 ] - [ 0.0006891200000000, -0.0039542600000000, -0.0038146400000000 ] - [ -0.0003893200000000, 0.0051836000000000, -0.0042420800000000 ] - [ -0.0003612000000000, 0.0034939800000000, -0.0027816500000000 ] - [ -0.0010343100000000, -0.0041523500000000, 0.0033991500000000 ] - [ -0.0008131500000000, -0.0041533800000000, 0.0033844800000000 ] - [ -0.0008964000000000, -0.0040880900000000, -0.0033727100000000 ] - [ -0.0009354500000000, -0.0041823000000000, -0.0034524300000000 ] - [ -0.0026182100000000, 0.0038544000000000, 0.0028993700000000 ] - [ -0.0004919800000000, 0.0041767800000000, 0.0034455900000000 ] - [ 0.0008654500000000, -0.0042073900000000, 0.0033460200000000 ] - [ 0.0009868500000000, -0.0041492500000000, 0.0034579200000000 ] - [ 0.0011797700000000, 0.0040705300000000, -0.0035151800000000 ] - [ 0.0004642900000000, 0.0046475500000000, -0.0028683600000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007598500000000, -0.0014121100000000, -0.0041680700000000 ] - [ 0.0006969900000000, -0.0009791200000000, -0.0040096400000000 ] - [ 0.0003683600000000, 0.0011703500000000, 0.0041512300000000 ] - [ 0.0008391600000000, 0.0011782800000000, 0.0040490100000000 ] - [ -0.0029271700000000, -0.0038047500000000, 0.0047827600000000 ] - [ 0.0002563500000000, -0.0015019400000000, 0.0039826800000000 ] - [ -0.0005705200000000, 0.0012237000000000, -0.0040840700000000 ] - [ -0.0007162000000000, 0.0012308800000000, -0.0041100800000000 ] - [ -0.0006821900000000, 0.0012551400000000, 0.0040882600000000 ] - [ -0.0005764400000000, 0.0012032100000000, 0.0040714400000000 ] - [ 0.0002457600000000, -0.0010112400000000, -0.0039432500000000 ] - [ -0.0056645600000000, 0.0036403400000000, -0.0058912000000000 ] - [ 0.0006718100000000, 0.0012060500000000, -0.0039832000000000 ] - [ 0.0006317600000000, 0.0011457500000000, -0.0041513700000000 ] - [ 0.0003117200000000, -0.0011893600000000, 0.0040261600000000 ] - [ 0.0008709700000000, -0.0011669700000000, 0.0041725600000000 ] - [ 0.0074850900000000, -0.0106859200000000, 0.0006326000000000 ] - [ 0.0080722300000000, -0.0097538300000000, -0.0003251500000000 ] - [ 0.0074543900000000, 0.0095416800000000, 0.0005697000000000 ] - [ 0.0078387400000000, 0.0097803700000000, 0.0003182800000000 ] - [ -0.0072962300000000, -0.0095785100000000, 0.0003037500000000 ] - [ -0.0076623200000000, -0.0096643700000000, 0.0004574600000000 ] - [ -0.0076822200000000, 0.0095786000000000, -0.0004797800000000 ] - [ -0.0073911800000000, 0.0096919700000000, -0.0002305000000000 ] - [ -0.0072478500000000, 0.0097121800000000, 0.0004959600000000 ] - [ -0.0077573500000000, 0.0096323500000000, 0.0003967500000000 ] - [ -0.0076630600000000, -0.0095841300000000, -0.0004724600000000 ] - [ -0.0074316800000000, -0.0097652100000000, -0.0004256700000000 ] - [ 0.0073290000000000, 0.0096892400000000, -0.0002408800000000 ] - [ 0.0076374100000000, 0.0096472400000000, -0.0004769800000000 ] - [ 0.0071684300000000, -0.0096444600000000, 0.0002829200000000 ] - [ 0.0076729800000000, -0.0095855900000000, 0.0005531000000000 ] - [ -0.0001116000000000, 0.0063906900000000, 0.0011205700000000 ] - [ 0.0001338200000000, 0.0066585400000000, 0.0009649400000000 ] - [ 0.0001670600000000, -0.0067390100000000, -0.0007760700000000 ] - [ 0.0000771000000000, -0.0064692400000000, -0.0012737600000000 ] - [ 0.0000788500000000, 0.0067376300000000, -0.0013675800000000 ] - [ -0.0002335100000000, 0.0062823100000000, -0.0006349000000000 ] - [ -0.0000685500000000, -0.0065609400000000, 0.0009461400000000 ] - [ -0.0000318400000000, -0.0065511400000000, 0.0010083800000000 ] - [ -0.0000288300000000, -0.0064807900000000, -0.0008842800000000 ] - [ -0.0000870600000000, -0.0065631800000000, -0.0011360200000000 ] - [ -0.0001021200000000, 0.0068241300000000, 0.0008819700000000 ] - [ 0.0002668900000000, 0.0065441900000000, 0.0009011900000000 ] - [ -0.0000609500000000, -0.0064271500000000, 0.0008415400000000 ] - [ 0.0001140800000000, -0.0065811800000000, 0.0010547800000000 ] - [ 0.0000808900000000, 0.0065230000000000, -0.0010305000000000 ] - [ 0.0000961300000000, 0.0067083600000000, -0.0009084500000000 ] - [ -0.0029718300000000, 0.0007495700000000, 0.0021639400000000 ] - [ -0.0039820200000000, -0.0007847400000000, 0.0009651000000000 ] - [ -0.0031348000000000, -0.0008606000000000, -0.0019172900000000 ] - [ -0.0030200100000000, -0.0008028400000000, -0.0020140700000000 ] - [ 0.0028900100000000, 0.0008848900000000, -0.0020822700000000 ] - [ 0.0032432000000000, 0.0007359400000000, -0.0019767100000000 ] - [ 0.0030703900000000, -0.0006972900000000, 0.0018843000000000 ] - [ 0.0030299300000000, -0.0009198400000000, 0.0020442400000000 ] - [ 0.0030848400000000, -0.0006070200000000, -0.0017930500000000 ] - [ 0.0030904700000000, -0.0008152200000000, -0.0020012400000000 ] - [ 0.0031657200000000, 0.0011170900000000, 0.0020178900000000 ] - [ 0.0029496700000000, 0.0005048100000000, 0.0017899600000000 ] - [ -0.0030493300000000, -0.0008449600000000, 0.0019844100000000 ] - [ -0.0030768000000000, -0.0007382300000000, 0.0019364400000000 ] - [ -0.0033807500000000, 0.0004179900000000, -0.0024013600000000 ] - [ -0.0028054700000000, 0.0009782100000000, -0.0018795600000000 ] - [ -0.0072513200000000, 0.0022312400000000, -0.0072084200000000 ] - [ -0.0063583400000000, 0.0020326700000000, -0.0065994500000000 ] - [ -0.0063129900000000, -0.0018438400000000, 0.0064318400000000 ] - [ -0.0059460000000000, -0.0018263200000000, 0.0064141600000000 ] - [ 0.0060597600000000, 0.0019054800000000, 0.0064525800000000 ] - [ 0.0062745100000000, 0.0018112100000000, 0.0064965500000000 ] - [ 0.0062522100000000, -0.0018897400000000, -0.0064346600000000 ] - [ 0.0060660300000000, -0.0018802600000000, -0.0065357700000000 ] - [ 0.0060726400000000, -0.0018579100000000, 0.0065691500000000 ] - [ 0.0063495300000000, -0.0019176500000000, 0.0063346900000000 ] - [ 0.0062443600000000, 0.0018517000000000, -0.0064609500000000 ] - [ 0.0060858600000000, 0.0019652900000000, -0.0064251600000000 ] - [ -0.0061382800000000, -0.0018550800000000, -0.0064770500000000 ] - [ -0.0061787400000000, -0.0018643100000000, -0.0064605400000000 ] - [ -0.0073950800000000, 0.0016586700000000, 0.0053084600000000 ] - [ -0.0057616900000000, 0.0017410700000000, 0.0063607600000000 ] - [ -0.0000732600000000, 0.0053875100000000, -0.0005079500000000 ] - [ 0.0003241000000000, 0.0053606300000000, 0.0018439600000000 ] - [ 0.0017077400000000, -0.0048304500000000, -0.0002303900000000 ] - [ 0.0012832300000000, -0.0049963500000000, -0.0000608600000000 ] - [ -0.0015757300000000, 0.0049877900000000, 0.0000050700000000 ] - [ -0.0016727100000000, 0.0049179200000000, -0.0002470300000000 ] - [ -0.0015249900000000, -0.0050900300000000, 0.0002951600000000 ] - [ -0.0015589800000000, -0.0047577800000000, -0.0000037200000000 ] - [ -0.0017293700000000, -0.0055506700000000, -0.0005878200000000 ] - [ -0.0017015800000000, -0.0047786400000000, -0.0001194500000000 ] - [ -0.0015956900000000, 0.0047821600000000, -0.0000104100000000 ] - [ -0.0014814500000000, 0.0049935400000000, 0.0003019100000000 ] - [ 0.0015141300000000, -0.0049179100000000, 0.0001314000000000 ] - [ 0.0016199500000000, -0.0049491200000000, 0.0001328500000000 ] - [ 0.0021753700000000, 0.0044334400000000, 0.0004788900000000 ] - [ 0.0015213800000000, 0.0052182300000000, 0.0000285500000000 ] - [ 0.0171334200000000, -0.0033149800000000, 0.0042980500000000 ] - [ -0.0008633200000000, -0.0033322600000000, 0.0026110700000000 ] - [ -0.0000146200000000, 0.0032784500000000, -0.0025789300000000 ] - [ -0.0000149200000000, 0.0032235200000000, -0.0024995600000000 ] - [ -0.0001481000000000, -0.0033217000000000, -0.0025447000000000 ] - [ 0.0001544400000000, -0.0033056800000000, -0.0026193100000000 ] - [ 0.0000946400000000, 0.0033350700000000, 0.0025310200000000 ] - [ -0.0000809200000000, 0.0032795000000000, 0.0025549200000000 ] - [ -0.0001385600000000, 0.0032565600000000, -0.0026525800000000 ] - [ 0.0002306600000000, 0.0034223700000000, -0.0024331400000000 ] - [ 0.0001487400000000, -0.0032918600000000, 0.0025384700000000 ] - [ -0.0001359000000000, -0.0032823700000000, 0.0025419600000000 ] - [ 0.0000660400000000, 0.0032393700000000, 0.0025597100000000 ] - [ -0.0000743100000000, 0.0032762200000000, 0.0025824800000000 ] - [ -0.0026485400000000, -0.0024688600000000, -0.0005803600000000 ] - [ -0.0026263200000000, -0.0040602600000000, -0.0042126900000000 ] - [ -0.0002562200000000, -0.0000096500000000, 0.0009868700000000 ] - [ 0.0001942100000000, -0.0006975100000000, 0.0012346500000000 ] - [ 0.0002512100000000, 0.0004059900000000, -0.0018110700000000 ] - [ -0.0005499700000000, 0.0001020100000000, -0.0007512100000000 ] - [ 0.0017201200000000, 0.0000551100000000, -0.0010108100000000 ] - [ -0.0003394500000000, -0.0002010600000000, -0.0011019700000000 ] - [ 0.0000717600000000, 0.0001343500000000, 0.0010967100000000 ] - [ 0.0000868100000000, 0.0001829500000000, 0.0010321800000000 ] - [ 0.0002124700000000, 0.0001041600000000, -0.0010173100000000 ] - [ -0.0000317300000000, 0.0001507700000000, -0.0010589400000000 ] - [ -0.0008240200000000, -0.0013505700000000, 0.0000856900000000 ] - [ -0.0009169300000000, 0.0005191300000000, 0.0021203300000000 ] - [ -0.0002345500000000, 0.0002206300000000, 0.0011022000000000 ] - [ 0.0000572400000000, 0.0001543800000000, 0.0008917500000000 ] - [ -0.0000434500000000, 0.0000272200000000, -0.0009633800000000 ] - [ -0.0001686500000000, -0.0002267600000000, -0.0011031100000000 ] - [ 0.0010769200000000, 0.0053479900000000, 0.0030140600000000 ] - [ 0.0003023000000000, 0.0037845500000000, 0.0034906600000000 ] - [ 0.0007894800000000, -0.0040449400000000, -0.0036297000000000 ] - [ 0.0011602000000000, -0.0043807200000000, -0.0029840900000000 ] - [ -0.0014628300000000, 0.0031485000000000, -0.0025586500000000 ] - [ -0.0014935800000000, 0.0048423600000000, -0.0040233100000000 ] - [ -0.0008171000000000, -0.0041830900000000, 0.0034034200000000 ] - [ -0.0010384700000000, -0.0041824700000000, 0.0034178100000000 ] - [ -0.0009541800000000, -0.0042474100000000, -0.0034304600000000 ] - [ -0.0009165700000000, -0.0041534800000000, -0.0033501400000000 ] - [ 0.0007683700000000, 0.0044856900000000, 0.0038998300000000 ] - [ -0.0013604000000000, 0.0041569700000000, 0.0033558600000000 ] - [ 0.0009861200000000, -0.0041284700000000, 0.0034553300000000 ] - [ 0.0008632200000000, -0.0041860400000000, 0.0033454900000000 ] - [ 0.0006715800000000, 0.0042666700000000, -0.0032863000000000 ] - [ 0.0013834500000000, 0.0036834200000000, -0.0039360900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009434600000000, -0.0018736400000000, -0.0043294000000000 ] - [ 0.0004579100000000, -0.0017851700000000, -0.0042271400000000 ] - [ 0.0007196200000000, 0.0014811200000000, 0.0041968800000000 ] - [ 0.0006059500000000, 0.0013817300000000, 0.0041954100000000 ] - [ 0.0009488100000000, 0.0032004600000000, 0.0030573300000000 ] - [ -0.0001776400000000, -0.0007171700000000, 0.0041079600000000 ] - [ -0.0006335400000000, 0.0009990300000000, -0.0040402600000000 ] - [ -0.0006016800000000, 0.0009841600000000, -0.0040316900000000 ] - [ -0.0006407200000000, 0.0009809600000000, 0.0040834800000000 ] - [ -0.0006414500000000, 0.0010139200000000, 0.0040799700000000 ] - [ -0.0011529300000000, -0.0007370400000000, -0.0041166800000000 ] - [ -0.0046918600000000, 0.0057545600000000, -0.0063076200000000 ] - [ 0.0006764200000000, 0.0013813600000000, -0.0040497800000000 ] - [ 0.0005490600000000, 0.0015065600000000, -0.0039927700000000 ] - [ 0.0006315200000000, -0.0018716000000000, 0.0040074000000000 ] - [ 0.0005935600000000, -0.0014799000000000, 0.0040198600000000 ] - [ 0.0068023600000000, -0.0091310900000000, -0.0006369300000000 ] - [ 0.0076144000000000, -0.0097670000000000, -0.0003605000000000 ] - [ 0.0076622700000000, 0.0096407000000000, 0.0007585600000000 ] - [ 0.0071860700000000, 0.0095982700000000, 0.0004978300000000 ] - [ -0.0077060400000000, -0.0097915800000000, 0.0005142000000000 ] - [ -0.0075167700000000, -0.0098212100000000, 0.0004219600000000 ] - [ -0.0076385100000000, 0.0096320800000000, -0.0001215100000000 ] - [ -0.0074291000000000, 0.0096733500000000, -0.0001041200000000 ] - [ -0.0076616800000000, 0.0095911600000000, 0.0002775000000000 ] - [ -0.0074920700000000, 0.0097179500000000, -0.0000797200000000 ] - [ -0.0077787400000000, -0.0098760800000000, -0.0005286300000000 ] - [ -0.0074907300000000, -0.0097755700000000, -0.0004276800000000 ] - [ 0.0075521900000000, 0.0096471600000000, -0.0007054000000000 ] - [ 0.0075396400000000, 0.0096640300000000, -0.0004741100000000 ] - [ 0.0076322200000000, -0.0095964900000000, 0.0004375200000000 ] - [ 0.0073548800000000, -0.0095033700000000, 0.0005133100000000 ] - [ 0.0000330400000000, 0.0061407600000000, 0.0012135000000000 ] - [ 0.0000470000000000, 0.0063587000000000, 0.0010169400000000 ] - [ 0.0000336500000000, -0.0062795200000000, -0.0010055800000000 ] - [ -0.0000180100000000, -0.0060122900000000, -0.0004863200000000 ] - [ -0.0001621000000000, 0.0066970600000000, -0.0007868700000000 ] - [ 0.0001535100000000, 0.0066990600000000, -0.0006764300000000 ] - [ -0.0001078000000000, -0.0069206200000000, 0.0011815200000000 ] - [ -0.0000656300000000, -0.0066785600000000, 0.0010430500000000 ] - [ -0.0000590100000000, -0.0067789600000000, -0.0011032000000000 ] - [ -0.0001143000000000, -0.0068657100000000, -0.0010994300000000 ] - [ -0.0000458000000000, 0.0069860000000000, 0.0021169300000000 ] - [ 0.0001851300000000, 0.0067763700000000, 0.0009062100000000 ] - [ -0.0000272500000000, -0.0059915500000000, 0.0007124300000000 ] - [ 0.0000799300000000, -0.0063844000000000, 0.0009968700000000 ] - [ 0.0001304000000000, 0.0064460400000000, -0.0010225600000000 ] - [ -0.0000434000000000, 0.0061586700000000, -0.0011023200000000 ] - [ -0.0029167900000000, 0.0009857300000000, 0.0018273500000000 ] - [ -0.0031928600000000, 0.0014286300000000, 0.0029088200000000 ] - [ -0.0029754900000000, -0.0007865800000000, -0.0019328400000000 ] - [ -0.0030526200000000, -0.0007724900000000, -0.0019187200000000 ] - [ 0.0030587900000000, 0.0002942600000000, -0.0015977700000000 ] - [ 0.0032245100000000, 0.0006476000000000, -0.0019839100000000 ] - [ 0.0030656000000000, -0.0008292600000000, 0.0019947700000000 ] - [ 0.0030709800000000, -0.0008472500000000, 0.0020092200000000 ] - [ 0.0030624300000000, -0.0009380800000000, -0.0018836100000000 ] - [ 0.0030769400000000, -0.0008141400000000, -0.0019641100000000 ] - [ 0.0030138500000000, 0.0005415500000000, 0.0018395500000000 ] - [ 0.0033528300000000, 0.0003854600000000, 0.0017435600000000 ] - [ -0.0030300300000000, -0.0008001100000000, 0.0020028500000000 ] - [ -0.0030500400000000, -0.0009154800000000, 0.0020876600000000 ] - [ -0.0027248900000000, 0.0007005300000000, -0.0026734100000000 ] - [ -0.0029881100000000, 0.0010041900000000, -0.0020637800000000 ] - [ -0.0058952300000000, 0.0017264300000000, -0.0065585400000000 ] - [ -0.0064985800000000, 0.0024196900000000, -0.0068044300000000 ] - [ -0.0061559400000000, -0.0020822000000000, 0.0066165900000000 ] - [ -0.0063718000000000, -0.0020196100000000, 0.0065625200000000 ] - [ 0.0061744100000000, 0.0014638000000000, 0.0064115600000000 ] - [ 0.0061589100000000, 0.0016350400000000, 0.0064114200000000 ] - [ 0.0061012600000000, -0.0017646900000000, -0.0063632700000000 ] - [ 0.0062452300000000, -0.0017314000000000, -0.0061552200000000 ] - [ 0.0062290700000000, -0.0017539200000000, 0.0061637900000000 ] - [ 0.0061701800000000, -0.0017054600000000, 0.0062846100000000 ] - [ 0.0060742800000000, 0.0016992600000000, -0.0063946500000000 ] - [ 0.0062987600000000, 0.0012736100000000, -0.0064712200000000 ] - [ -0.0061383000000000, -0.0019448400000000, -0.0064959000000000 ] - [ -0.0062564000000000, -0.0019556600000000, -0.0064901300000000 ] - [ -0.0059545700000000, 0.0027240100000000, 0.0068701600000000 ] - [ -0.0062976100000000, 0.0020461300000000, 0.0064779900000000 ] - [ 0.0014086400000000, 0.0054724700000000, -0.0000379800000000 ] - [ 0.0040727700000000, 0.0041332400000000, -0.0018089500000000 ] - [ 0.0016210000000000, -0.0048699800000000, -0.0001879000000000 ] - [ 0.0019172000000000, -0.0049076500000000, -0.0001468200000000 ] - [ -0.0014935100000000, 0.0052373700000000, -0.0004538000000000 ] - [ -0.0015014600000000, 0.0050207100000000, -0.0001769600000000 ] - [ -0.0014775100000000, -0.0049668900000000, 0.0000940900000000 ] - [ -0.0015253800000000, -0.0047994600000000, 0.0000722900000000 ] - [ -0.0015709500000000, -0.0038869900000000, 0.0003018400000000 ] - [ -0.0015335300000000, -0.0049479600000000, -0.0001188600000000 ] - [ -0.0014574100000000, 0.0051123100000000, 0.0001946800000000 ] - [ -0.0014897700000000, 0.0051115300000000, 0.0004502400000000 ] - [ 0.0015698100000000, -0.0049262000000000, 0.0001075600000000 ] - [ 0.0016896500000000, -0.0047842000000000, 0.0001223500000000 ] - [ 0.0016057600000000, 0.0044367100000000, 0.0007369600000000 ] - [ 0.0017214200000000, 0.0047438800000000, -0.0000794500000000 ] - [ 0.0000517800000000, -0.0200006000000000, 0.0063981400000000 ] - [ 0.0000397800000000, -0.0039191600000000, 0.0028907200000000 ] - [ -0.0000697200000000, 0.0035257000000000, -0.0026636800000000 ] - [ -0.0000143800000000, 0.0035253800000000, -0.0026506300000000 ] - [ -0.0000285000000000, -0.0028783200000000, -0.0024836700000000 ] - [ -0.0000117500000000, -0.0026403300000000, -0.0024773700000000 ] - [ -0.0000416900000000, 0.0030093600000000, 0.0025776100000000 ] - [ 0.0000138100000000, 0.0030700700000000, 0.0024743600000000 ] - [ 0.0000368000000000, 0.0031061800000000, -0.0025378800000000 ] - [ -0.0001297200000000, 0.0029036600000000, -0.0025697400000000 ] - [ 0.0000012200000000, -0.0026306200000000, 0.0025218500000000 ] - [ 0.0000111800000000, -0.0028502900000000, 0.0025054100000000 ] - [ -0.0000538400000000, 0.0035004900000000, 0.0025040700000000 ] - [ -0.0000170300000000, 0.0034177100000000, 0.0025158200000000 ] - [ 0.0007709300000000, -0.0057128800000000, -0.0029004100000000 ] - [ -0.0008248600000000, -0.0057138900000000, -0.0029177800000000 ] - [ -0.0001571400000000, 0.0000820900000000, 0.0010261400000000 ] - [ -0.0001099100000000, 0.0010236500000000, 0.0008342700000000 ] - [ -0.0002986800000000, -0.0006986700000000, -0.0012489100000000 ] - [ 0.0001779900000000, -0.0000791200000000, -0.0012667800000000 ] - [ -0.0001996000000000, -0.0002294600000000, -0.0036975100000000 ] - [ 0.0000860600000000, -0.0002768800000000, -0.0012193800000000 ] - [ 0.0001148200000000, 0.0003761400000000, 0.0009930900000000 ] - [ 0.0000630600000000, 0.0004022400000000, 0.0010212000000000 ] - [ 0.0000754100000000, 0.0005666200000000, -0.0010378800000000 ] - [ 0.0000923100000000, 0.0003830000000000, -0.0010281900000000 ] - [ 0.0012985400000000, -0.0003225100000000, 0.0019484800000000 ] - [ -0.0012580200000000, -0.0005944300000000, 0.0025018500000000 ] - [ -0.0001411500000000, -0.0000361300000000, 0.0009870800000000 ] - [ 0.0000443900000000, -0.0000703400000000, 0.0011059300000000 ] - [ -0.0002844400000000, 0.0005400800000000, -0.0007132200000000 ] - [ 0.0000186000000000, -0.0000627400000000, -0.0009868800000000 ] - [ -0.0002340400000000, 0.0057257200000000, 0.0029191000000000 ] - [ 0.0016778800000000, 0.0045904500000000, 0.0034259000000000 ] - [ 0.0009304800000000, -0.0042742700000000, -0.0035378300000000 ] - [ 0.0010523000000000, -0.0042039100000000, -0.0043503600000000 ] - [ -0.0000874900000000, 0.0052444400000000, -0.0043336000000000 ] - [ -0.0017366500000000, 0.0049152100000000, -0.0041418000000000 ] - [ -0.0009418800000000, -0.0040783800000000, 0.0032735600000000 ] - [ -0.0009195700000000, -0.0040682600000000, 0.0033006200000000 ] - [ -0.0008601800000000, -0.0040305100000000, -0.0032864500000000 ] - [ -0.0009892200000000, -0.0040408500000000, -0.0032960400000000 ] - [ -0.0009167400000000, 0.0075493200000000, 0.0047621800000000 ] - [ -0.0008842800000000, 0.0042741400000000, 0.0035163800000000 ] - [ 0.0008700900000000, -0.0042224400000000, 0.0034862000000000 ] - [ 0.0009760700000000, -0.0042511900000000, 0.0033252500000000 ] - [ 0.0007790300000000, 0.0041341800000000, -0.0033336600000000 ] - [ 0.0013561600000000, 0.0050540400000000, -0.0022057200000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003312500000000, -0.0005255700000000, -0.0038429200000000 ] - [ 0.0008117900000000, -0.0006125000000000, -0.0039435600000000 ] - [ 0.0005519300000000, 0.0009161700000000, 0.0039738300000000 ] - [ 0.0006648600000000, 0.0010153000000000, 0.0039748300000000 ] - [ -0.0023532800000000, -0.0057522000000000, 0.0052004100000000 ] - [ -0.0010955600000000, -0.0016818100000000, 0.0040623900000000 ] - [ -0.0006378500000000, 0.0013969600000000, -0.0041309700000000 ] - [ -0.0006694300000000, 0.0014115900000000, -0.0041392400000000 ] - [ -0.0006304400000000, 0.0014143900000000, 0.0040872400000000 ] - [ -0.0006296600000000, 0.0013825500000000, 0.0040906700000000 ] - [ -0.0001167900000000, -0.0016613100000000, -0.0040541100000000 ] - [ 0.0036429500000000, -0.0083894500000000, -0.0017536600000000 ] - [ 0.0005947700000000, 0.0010153300000000, -0.0041219800000000 ] - [ 0.0007230800000000, 0.0008904900000000, -0.0041776400000000 ] - [ 0.0006398200000000, -0.0005276000000000, 0.0041624700000000 ] - [ 0.0006773600000000, -0.0009168900000000, 0.0041506700000000 ] - [ 0.0082311000000000, -0.0101645800000000, -0.0002079200000000 ] - [ 0.0074133700000000, -0.0095418500000000, -0.0004674700000000 ] - [ 0.0073724000000000, 0.0096705600000000, 0.0000699500000000 ] - [ 0.0078484400000000, 0.0097132200000000, 0.0003279200000000 ] - [ -0.0073253600000000, -0.0095185100000000, 0.0003114200000000 ] - [ -0.0075141600000000, -0.0094891800000000, 0.0004018500000000 ] - [ -0.0073980600000000, 0.0096815300000000, -0.0007033200000000 ] - [ -0.0076047000000000, 0.0096381600000000, -0.0007208600000000 ] - [ -0.0073706500000000, 0.0097198000000000, 0.0005487700000000 ] - [ -0.0075361900000000, 0.0095926700000000, 0.0009129700000000 ] - [ -0.0072554700000000, -0.0094358100000000, -0.0002938200000000 ] - [ -0.0075429500000000, -0.0095356800000000, -0.0003966900000000 ] - [ 0.0074825700000000, 0.0096650300000000, -0.0001208200000000 ] - [ 0.0074946300000000, 0.0096479000000000, -0.0003502300000000 ] - [ 0.0073991200000000, -0.0097144700000000, 0.0003876100000000 ] - [ 0.0076786400000000, -0.0098080500000000, 0.0003108100000000 ] - [ 0.0000789600000000, 0.0069802000000000, 0.0007722400000000 ] - [ 0.0000651300000000, 0.0067626500000000, 0.0009658900000000 ] - [ 0.0000805100000000, -0.0068427500000000, -0.0009754900000000 ] - [ 0.0001299700000000, -0.0071094600000000, -0.0014933100000000 ] - [ 0.0000503300000000, 0.0064222500000000, -0.0011929700000000 ] - [ -0.0002671800000000, 0.0064223600000000, -0.0013075400000000 ] - [ -0.0000052600000000, -0.0062042500000000, 0.0008001300000000 ] - [ -0.0000469400000000, -0.0064455000000000, 0.0009407000000000 ] - [ -0.0000531900000000, -0.0063427200000000, -0.0008772600000000 ] - [ 0.0000019900000000, -0.0062581300000000, -0.0008828500000000 ] - [ -0.0000681700000000, 0.0060967400000000, -0.0001981800000000 ] - [ -0.0002991100000000, 0.0063456000000000, 0.0010773400000000 ] - [ 0.0001391400000000, -0.0071291500000000, 0.0012666000000000 ] - [ 0.0000325600000000, -0.0067380600000000, 0.0009849300000000 ] - [ -0.0000171300000000, 0.0066765800000000, -0.0009593500000000 ] - [ 0.0001554800000000, 0.0069621200000000, -0.0008808000000000 ] - [ -0.0031976200000000, 0.0006213800000000, 0.0021125000000000 ] - [ -0.0029057500000000, 0.0002062500000000, 0.0010383800000000 ] - [ -0.0031425400000000, -0.0008199300000000, -0.0020088300000000 ] - [ -0.0030657600000000, -0.0008337000000000, -0.0020218300000000 ] - [ 0.0030598500000000, 0.0013157400000000, -0.0023474600000000 ] - [ 0.0028937100000000, 0.0009612300000000, -0.0019590100000000 ] - [ 0.0030524500000000, -0.0007753700000000, 0.0019429100000000 ] - [ 0.0030476300000000, -0.0007594200000000, 0.0019314800000000 ] - [ 0.0030566900000000, -0.0006808600000000, -0.0020718300000000 ] - [ 0.0030409800000000, -0.0007939900000000, -0.0019768600000000 ] - [ 0.0031044600000000, 0.0010632900000000, 0.0021006000000000 ] - [ 0.0027631100000000, 0.0012227400000000, 0.0021974900000000 ] - [ -0.0030880400000000, -0.0008061200000000, 0.0019367500000000 ] - [ -0.0030682700000000, -0.0006908800000000, 0.0018527600000000 ] - [ -0.0033986400000000, 0.0009255300000000, -0.0012537800000000 ] - [ -0.0031312400000000, 0.0006019900000000, -0.0018776400000000 ] - [ -0.0064518600000000, 0.0020081900000000, -0.0063551800000000 ] - [ -0.0058371700000000, 0.0013118100000000, -0.0061069000000000 ] - [ -0.0061780400000000, -0.0016504100000000, 0.0062958400000000 ] - [ -0.0059630800000000, -0.0017126000000000, 0.0063496500000000 ] - [ 0.0061595300000000, 0.0022669600000000, 0.0064996200000000 ] - [ 0.0061741800000000, 0.0020958300000000, 0.0064994400000000 ] - [ 0.0062375900000000, -0.0019695900000000, -0.0065515000000000 ] - [ 0.0060898700000000, -0.0020018200000000, -0.0067588600000000 ] - [ 0.0061037400000000, -0.0019748300000000, 0.0067502300000000 ] - [ 0.0061645100000000, -0.0020267500000000, 0.0066276900000000 ] - [ 0.0062623100000000, 0.0020338200000000, -0.0065180700000000 ] - [ 0.0060341300000000, 0.0024596000000000, -0.0064403800000000 ] - [ -0.0061977100000000, -0.0017876800000000, -0.0064166900000000 ] - [ -0.0060799200000000, -0.0017768000000000, -0.0064223900000000 ] - [ -0.0063825500000000, 0.0010071400000000, 0.0060509100000000 ] - [ -0.0060379100000000, 0.0016860200000000, 0.0064346900000000 ] - [ 0.0017491100000000, 0.0043725300000000, 0.0003119500000000 ] - [ -0.0008886600000000, 0.0057200200000000, 0.0020397600000000 ] - [ 0.0015279200000000, -0.0049839100000000, -0.0000826800000000 ] - [ 0.0012304100000000, -0.0049446800000000, -0.0001226300000000 ] - [ -0.0016516100000000, 0.0046157600000000, 0.0001854500000000 ] - [ -0.0016450400000000, 0.0048338600000000, -0.0000930200000000 ] - [ -0.0016724700000000, -0.0048881200000000, 0.0001749700000000 ] - [ -0.0016245000000000, -0.0050562500000000, 0.0001978500000000 ] - [ -0.0015853700000000, -0.0059575500000000, -0.0005611100000000 ] - [ -0.0016124200000000, -0.0049054000000000, -0.0001507600000000 ] - [ -0.0016910000000000, 0.0047402900000000, 0.0000747300000000 ] - [ -0.0016583600000000, 0.0047404900000000, -0.0001809700000000 ] - [ 0.0015763300000000, -0.0049291900000000, 0.0001617700000000 ] - [ 0.0014562200000000, -0.0050707200000000, 0.0001469800000000 ] - [ 0.0015516900000000, 0.0054092400000000, -0.0010035400000000 ] - [ 0.0014278100000000, 0.0051111800000000, -0.0001895200000000 ] - [ -0.0002065900000000, 0.0138387700000000, -0.0013719100000000 ] - [ -0.0000606700000000, -0.0026423000000000, 0.0022247000000000 ] - [ 0.0000477100000000, 0.0030381900000000, -0.0024545400000000 ] - [ -0.0000068300000000, 0.0030379000000000, -0.0024669600000000 ] - [ 0.0000497800000000, -0.0036851700000000, -0.0026335500000000 ] - [ 0.0000344200000000, -0.0039229700000000, -0.0026392200000000 ] - [ 0.0000638000000000, 0.0035538400000000, 0.0025415200000000 ] - [ 0.0000079800000000, 0.0034942000000000, 0.0026436200000000 ] - [ -0.0000143600000000, 0.0034574500000000, -0.0025794000000000 ] - [ 0.0001500500000000, 0.0036590500000000, -0.0025466200000000 ] - [ 0.0000196800000000, -0.0039326100000000, 0.0025954800000000 ] - [ 0.0000115200000000, -0.0037129900000000, 0.0026121400000000 ] - [ 0.0000317200000000, 0.0030635700000000, 0.0026135700000000 ] - [ -0.0000048400000000, 0.0031457400000000, 0.0026020800000000 ] - [ -0.0007872500000000, -0.0008424600000000, -0.0022229100000000 ] - [ 0.0007986100000000, -0.0008436100000000, -0.0021987300000000 ] - [ -0.0000075500000000, -0.0004309700000000, 0.0010828800000000 ] - [ -0.0000533800000000, -0.0013676200000000, 0.0012727700000000 ] - [ 0.0001328900000000, 0.0010440700000000, -0.0008584100000000 ] - [ -0.0003414000000000, 0.0004276400000000, -0.0008429800000000 ] - [ 0.0003659600000000, -0.0001154500000000, 0.0016027300000000 ] - [ 0.0000781000000000, -0.0000709700000000, -0.0008900700000000 ] - [ 0.0000484300000000, -0.0000287200000000, 0.0011168400000000 ] - [ 0.0001010300000000, -0.0000543200000000, 0.0010893900000000 ] - [ 0.0000880100000000, -0.0002167400000000, -0.0010742000000000 ] - [ 0.0000715700000000, -0.0000358000000000, -0.0010822500000000 ] - [ -0.0011384800000000, -0.0000208000000000, 0.0001559000000000 ] - [ 0.0014275500000000, 0.0002468500000000, -0.0003988200000000 ] - [ -0.0000222700000000, 0.0003848200000000, 0.0011231700000000 ] - [ -0.0002095600000000, 0.0004181100000000, 0.0010004100000000 ] - [ 0.0001192100000000, -0.0008865200000000, -0.0013945700000000 ] - [ -0.0001820300000000, -0.0002851800000000, -0.0011224500000000 ] - [ 0.0020735800000000, 0.0026169000000000, 0.0038774000000000 ] - [ 0.0001778900000000, 0.0037453600000000, 0.0033738800000000 ] - [ 0.0009197300000000, -0.0040616700000000, -0.0032628300000000 ] - [ 0.0007993900000000, -0.0041318700000000, -0.0024532000000000 ] - [ -0.0017657200000000, 0.0030883100000000, -0.0024675400000000 ] - [ -0.0001141900000000, 0.0034182400000000, -0.0026600000000000 ] - [ -0.0009097300000000, -0.0042549300000000, 0.0035314700000000 ] - [ -0.0009311500000000, -0.0042664500000000, 0.0035024500000000 ] - [ -0.0009891900000000, -0.0043028500000000, -0.0035169500000000 ] - [ -0.0008623000000000, -0.0042934100000000, -0.0035069400000000 ] - [ -0.0009331000000000, 0.0007514400000000, 0.0020257100000000 ] - [ -0.0009663600000000, 0.0040602700000000, 0.0032855600000000 ] - [ 0.0009809200000000, -0.0041129900000000, 0.0033164400000000 ] - [ 0.0008751100000000, -0.0040840100000000, 0.0034780300000000 ] - [ 0.0010716100000000, 0.0042000200000000, -0.0034684200000000 ] - [ 0.0004973400000000, 0.0032836800000000, -0.0045863300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005710800000000, -0.0010785000000000, -0.0038317200000000 ] - [ 0.0005903200000000, -0.0011256800000000, -0.0037833000000000 ] - [ 0.0006199600000000, 0.0011488600000000, 0.0034708800000000 ] - [ 0.0006508500000000, 0.0011821600000000, 0.0038103900000000 ] - [ -0.0013325000000000, -0.0027350700000000, 0.0056801200000000 ] - [ -0.0010508700000000, -0.0009854000000000, 0.0044363500000000 ] - [ -0.0006818300000000, 0.0012377900000000, -0.0042069300000000 ] - [ -0.0006342900000000, 0.0012061500000000, -0.0041921700000000 ] - [ -0.0006299000000000, 0.0011467100000000, 0.0039537900000000 ] - [ -0.0005846900000000, 0.0011984700000000, 0.0039830500000000 ] - [ -0.0002641400000000, -0.0010975000000000, -0.0035225900000000 ] - [ 0.0008438100000000, -0.0033918600000000, -0.0018569900000000 ] - [ 0.0005796500000000, 0.0011833600000000, -0.0045077500000000 ] - [ 0.0006573500000000, 0.0012224300000000, -0.0046535900000000 ] - [ 0.0006665700000000, -0.0013183800000000, 0.0043965200000000 ] - [ 0.0007041400000000, -0.0012015200000000, 0.0042538900000000 ] - [ 0.0084325200000000, -0.0107256400000000, 0.0005816100000000 ] - [ 0.0073986300000000, -0.0095330700000000, -0.0005542400000000 ] - [ 0.0075228800000000, 0.0098006200000000, 0.0004913100000000 ] - [ 0.0078715900000000, 0.0097565700000000, 0.0004058800000000 ] - [ -0.0074156200000000, -0.0095914500000000, 0.0003398200000000 ] - [ -0.0074941400000000, -0.0094551100000000, 0.0002263800000000 ] - [ -0.0073408300000000, 0.0097176200000000, -0.0006155400000000 ] - [ -0.0075544500000000, 0.0096654900000000, -0.0004883000000000 ] - [ -0.0075752000000000, 0.0096256400000000, 0.0004557000000000 ] - [ -0.0075269600000000, 0.0096725300000000, 0.0006235500000000 ] - [ -0.0076158800000000, -0.0097423300000000, -0.0003618500000000 ] - [ -0.0075137400000000, -0.0096753700000000, -0.0004141100000000 ] - [ 0.0072911300000000, 0.0094684500000000, -0.0004317100000000 ] - [ 0.0075086300000000, 0.0096324800000000, -0.0004234300000000 ] - [ 0.0083254100000000, -0.0099569300000000, -0.0000015600000000 ] - [ 0.0073565400000000, -0.0097620400000000, 0.0002428000000000 ] - [ 0.0000136400000000, 0.0065615200000000, 0.0010321000000000 ] - [ 0.0000579500000000, 0.0065938100000000, 0.0010217500000000 ] - [ -0.0001150300000000, -0.0065188100000000, -0.0009477300000000 ] - [ 0.0003148500000000, -0.0061421500000000, -0.0009317400000000 ] - [ 0.0000365100000000, 0.0066823600000000, -0.0011476400000000 ] - [ -0.0002803200000000, 0.0068268900000000, -0.0012509900000000 ] - [ -0.0000748000000000, -0.0066851300000000, 0.0008497500000000 ] - [ -0.0000498600000000, -0.0065740200000000, 0.0009529100000000 ] - [ -0.0000610600000000, -0.0065005900000000, -0.0009245200000000 ] - [ -0.0000097600000000, -0.0064390600000000, -0.0009496300000000 ] - [ 0.0002442900000000, 0.0062812900000000, 0.0020248400000000 ] - [ -0.0000875600000000, 0.0064283200000000, 0.0010271300000000 ] - [ 0.0000489100000000, -0.0066807600000000, 0.0005503200000000 ] - [ 0.0000429200000000, -0.0066332500000000, 0.0009371400000000 ] - [ 0.0001064700000000, 0.0065789800000000, -0.0010157700000000 ] - [ 0.0000398700000000, 0.0065731300000000, -0.0011377000000000 ] - [ -0.0030709100000000, 0.0007896500000000, 0.0021404200000000 ] - [ -0.0030924400000000, 0.0004069800000000, 0.0017543100000000 ] - [ -0.0030982500000000, -0.0006621000000000, -0.0022049200000000 ] - [ -0.0030671500000000, -0.0007951300000000, -0.0020588800000000 ] - [ 0.0030995700000000, 0.0010996800000000, -0.0018069400000000 ] - [ 0.0030241500000000, 0.0008612000000000, -0.0019413000000000 ] - [ 0.0030535300000000, -0.0007546400000000, 0.0018584200000000 ] - [ 0.0031120600000000, -0.0007281400000000, 0.0018009100000000 ] - [ 0.0030568300000000, -0.0012113600000000, -0.0024535000000000 ] - [ 0.0030478600000000, -0.0008232100000000, -0.0020154300000000 ] - [ 0.0030913900000000, 0.0007972500000000, 0.0021570600000000 ] - [ 0.0030523100000000, 0.0009002600000000, 0.0022116500000000 ] - [ -0.0030258700000000, -0.0008099300000000, 0.0018558600000000 ] - [ -0.0030871000000000, -0.0007728100000000, 0.0016813800000000 ] - [ -0.0033477300000000, 0.0009844400000000, -0.0015408500000000 ] - [ -0.0031288300000000, 0.0006632900000000, -0.0018837900000000 ] - [ -0.0062117800000000, 0.0017910600000000, -0.0062234300000000 ] - [ -0.0058806700000000, 0.0015941500000000, -0.0060172300000000 ] - [ -0.0062072100000000, -0.0017639100000000, 0.0063434100000000 ] - [ -0.0059764400000000, -0.0017593600000000, 0.0063333300000000 ] - [ 0.0061498000000000, 0.0018595800000000, 0.0065139100000000 ] - [ 0.0061655700000000, 0.0019036900000000, 0.0065022300000000 ] - [ 0.0062183900000000, -0.0018758400000000, -0.0065686500000000 ] - [ 0.0060740400000000, -0.0017881700000000, -0.0068341200000000 ] - [ 0.0061475000000000, -0.0020179200000000, 0.0062086900000000 ] - [ 0.0062359300000000, -0.0019546200000000, 0.0064508500000000 ] - [ 0.0061171800000000, 0.0018971500000000, -0.0064026600000000 ] - [ 0.0061515800000000, 0.0019672200000000, -0.0063872700000000 ] - [ -0.0061593500000000, -0.0019211100000000, -0.0065712900000000 ] - [ -0.0062693000000000, -0.0019141300000000, -0.0065454500000000 ] - [ -0.0043045300000000, 0.0020637900000000, 0.0108540400000000 ] - [ -0.0060308800000000, 0.0018175300000000, 0.0065287900000000 ] - [ 0.0022143300000000, 0.0044674500000000, 0.0006056300000000 ] - [ -0.0007375800000000, 0.0050851700000000, 0.0005323000000000 ] - [ 0.0015669400000000, -0.0049552800000000, -0.0001454600000000 ] - [ 0.0012423500000000, -0.0049093400000000, -0.0000950100000000 ] - [ -0.0016495500000000, 0.0049115500000000, -0.0000038300000000 ] - [ -0.0016143300000000, 0.0049176200000000, -0.0001342100000000 ] - [ -0.0016519900000000, -0.0049518000000000, 0.0002345500000000 ] - [ -0.0016239900000000, -0.0051065000000000, 0.0003425200000000 ] - [ -0.0019935800000000, -0.0036274300000000, 0.0014710400000000 ] - [ -0.0015837900000000, -0.0049193000000000, -0.0001283300000000 ] - [ -0.0014447000000000, 0.0048557200000000, 0.0000595100000000 ] - [ -0.0015883500000000, 0.0048434700000000, 0.0000394000000000 ] - [ 0.0016267400000000, -0.0050078200000000, 0.0001336300000000 ] - [ 0.0018216700000000, -0.0050251200000000, 0.0002453800000000 ] - [ -0.0003268000000000, 0.0055572300000000, 0.0008190800000000 ] - [ 0.0015282600000000, 0.0049470300000000, -0.0002511400000000 ] - [ -0.0017810800000000, 0.0006180100000000, -0.0115284600000000 ] - [ -0.0000630400000000, -0.0029495600000000, 0.0020959800000000 ] - [ 0.0000482400000000, 0.0031909700000000, -0.0023816700000000 ] - [ -0.0000305100000000, 0.0031778800000000, -0.0023814100000000 ] - [ -0.0000031500000000, -0.0033567400000000, -0.0026547400000000 ] - [ 0.0000714100000000, -0.0033626400000000, -0.0026629900000000 ] - [ -0.0000170500000000, 0.0032633100000000, 0.0031300800000000 ] - [ 0.0000073400000000, 0.0033663900000000, 0.0027661700000000 ] - [ 0.0001036600000000, 0.0033024500000000, -0.0023652200000000 ] - [ -0.0001143000000000, 0.0032697800000000, -0.0019382000000000 ] - [ -0.0000096300000000, -0.0033185500000000, 0.0023823100000000 ] - [ -0.0000059400000000, -0.0033349900000000, 0.0024578500000000 ] - [ -0.0000121700000000, 0.0033376400000000, 0.0027869300000000 ] - [ -0.0000348700000000, 0.0033257800000000, 0.0027302400000000 ] - [ -0.0016694700000000, -0.0029265800000000, -0.0030693300000000 ] - [ 0.0019536900000000, -0.0029486100000000, -0.0030696600000000 ] - [ -0.0000905300000000, -0.0002868600000000, 0.0009389000000000 ] - [ -0.0001107500000000, -0.0007816800000000, 0.0008371600000000 ] - [ 0.0006000600000000, -0.0000414800000000, 0.0001798200000000 ] - [ -0.0004695100000000, 0.0002287700000000, -0.0006954900000000 ] - [ 0.0001334200000000, -0.0022096100000000, 0.0004679300000000 ] - [ 0.0000702000000000, -0.0002207000000000, -0.0010347500000000 ] - [ 0.0000757500000000, 0.0001543300000000, 0.0011770300000000 ] - [ 0.0000834800000000, 0.0001485200000000, 0.0011539900000000 ] - [ 0.0000573900000000, 0.0002771400000000, -0.0010727900000000 ] - [ 0.0000866400000000, 0.0001272500000000, -0.0010362000000000 ] - [ 0.0008518200000000, 0.0005310600000000, 0.0000313200000000 ] - [ 0.0000134400000000, 0.0003764000000000, 0.0002333300000000 ] - [ -0.0002166100000000, 0.0000931800000000, 0.0013541100000000 ] - [ 0.0003631600000000, 0.0002411400000000, 0.0023071800000000 ] - [ -0.0001722400000000, 0.0003003800000000, -0.0010175800000000 ] - [ -0.0000714300000000, -0.0000964400000000, -0.0011113700000000 ] - [ 0.0013082600000000, 0.0035207200000000, 0.0024846300000000 ] - [ 0.0006666000000000, 0.0038945800000000, 0.0031187800000000 ] - [ 0.0009423100000000, -0.0042262300000000, -0.0031569300000000 ] - [ 0.0008059500000000, -0.0043754800000000, -0.0022241100000000 ] - [ -0.0013833800000000, 0.0035494000000000, -0.0030101300000000 ] - [ -0.0006165600000000, 0.0037663200000000, -0.0032741400000000 ] - [ -0.0009621700000000, -0.0041842200000000, 0.0037076900000000 ] - [ -0.0009315500000000, -0.0042012200000000, 0.0035322400000000 ] - [ -0.0007602600000000, -0.0040235100000000, -0.0033464400000000 ] - [ -0.0010056000000000, -0.0041175000000000, -0.0033084600000000 ] - [ -0.0011806500000000, 0.0045490300000000, 0.0016972500000000 ] - [ -0.0009002300000000, 0.0041354200000000, 0.0031582200000000 ] - [ 0.0009145200000000, -0.0039923200000000, 0.0041577200000000 ] - [ 0.0009608000000000, -0.0041605400000000, 0.0036973300000000 ] - [ 0.0007785000000000, 0.0043254200000000, -0.0036181500000000 ] - [ 0.0014880700000000, 0.0052749400000000, -0.0036870600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007007100000000, -0.0013182400000000, -0.0043387800000000 ] - [ 0.0006796000000000, -0.0012707100000000, -0.0043865100000000 ] - [ 0.0006511500000000, 0.0012489700000000, 0.0047009800000000 ] - [ 0.0006199700000000, 0.0012145300000000, 0.0043607100000000 ] - [ 0.0000198900000000, 0.0002904000000000, 0.0025145600000000 ] - [ -0.0002188500000000, -0.0014086300000000, 0.0037353700000000 ] - [ -0.0005893600000000, 0.0011575800000000, -0.0039636000000000 ] - [ -0.0006372900000000, 0.0011893900000000, -0.0039785300000000 ] - [ -0.0006412700000000, 0.0012488400000000, 0.0042173600000000 ] - [ -0.0006867600000000, 0.0011970400000000, 0.0041879000000000 ] - [ -0.0010075500000000, -0.0012968800000000, -0.0046497400000000 ] - [ -0.0020848000000000, 0.0009627100000000, -0.0063093400000000 ] - [ 0.0006932400000000, 0.0012136500000000, -0.0036619300000000 ] - [ 0.0006120100000000, 0.0011747700000000, -0.0035168800000000 ] - [ 0.0006054300000000, -0.0010795000000000, 0.0037758000000000 ] - [ 0.0005671100000000, -0.0011953300000000, 0.0039177500000000 ] - [ 0.0065950900000000, -0.0085488300000000, -0.0014432400000000 ] - [ 0.0076298100000000, -0.0097769400000000, -0.0002718500000000 ] - [ 0.0075123200000000, 0.0095106500000000, 0.0003336000000000 ] - [ 0.0071605400000000, 0.0095545000000000, 0.0004191000000000 ] - [ -0.0076192700000000, -0.0097207000000000, 0.0004865300000000 ] - [ -0.0075399800000000, -0.0098558500000000, 0.0005987600000000 ] - [ -0.0076929800000000, 0.0095957500000000, -0.0002074900000000 ] - [ -0.0074805400000000, 0.0096476000000000, -0.0003332600000000 ] - [ -0.0074586200000000, 0.0096862900000000, 0.0003693200000000 ] - [ -0.0075039600000000, 0.0096393100000000, 0.0002024300000000 ] - [ -0.0074189900000000, -0.0095698500000000, -0.0004630000000000 ] - [ -0.0075204700000000, -0.0096368300000000, -0.0004105500000000 ] - [ 0.0077425900000000, 0.0098424300000000, -0.0003929600000000 ] - [ 0.0075259900000000, 0.0096797600000000, -0.0003999600000000 ] - [ 0.0067152700000000, -0.0093570700000000, 0.0008249000000000 ] - [ 0.0076754100000000, -0.0095497700000000, 0.0005826400000000 ] - [ 0.0000985800000000, 0.0065601100000000, 0.0009492400000000 ] - [ 0.0000543000000000, 0.0065286400000000, 0.0009602100000000 ] - [ 0.0002301000000000, -0.0066037700000000, -0.0010348100000000 ] - [ -0.0002031200000000, -0.0069861400000000, -0.0010585000000000 ] - [ -0.0001492900000000, 0.0064398600000000, -0.0008316200000000 ] - [ 0.0001674700000000, 0.0062961500000000, -0.0007285700000000 ] - [ -0.0000377400000000, -0.0064379700000000, 0.0011335000000000 ] - [ -0.0000630300000000, -0.0065490000000000, 0.0010302100000000 ] - [ -0.0000514600000000, -0.0066218900000000, -0.0010577300000000 ] - [ -0.0001031900000000, -0.0066837500000000, -0.0010331300000000 ] - [ -0.0003727100000000, 0.0067649000000000, -0.0001329500000000 ] - [ -0.0000244100000000, 0.0066945100000000, 0.0009547000000000 ] - [ 0.0000627100000000, -0.0064417400000000, 0.0014320700000000 ] - [ 0.0000697500000000, -0.0064888000000000, 0.0010457100000000 ] - [ 0.0000059400000000, 0.0065428800000000, -0.0009645400000000 ] - [ 0.0000720800000000, 0.0065469700000000, -0.0008434900000000 ] - [ -0.0030450600000000, 0.0008172900000000, 0.0018012300000000 ] - [ -0.0030199400000000, 0.0012056900000000, 0.0021848000000000 ] - [ -0.0030196100000000, -0.0009461400000000, -0.0017356500000000 ] - [ -0.0030510500000000, -0.0008116000000000, -0.0018823800000000 ] - [ 0.0030186500000000, 0.0005080700000000, -0.0021320700000000 ] - [ 0.0030949300000000, 0.0007455900000000, -0.0020000700000000 ] - [ 0.0030648000000000, -0.0008508000000000, 0.0020823800000000 ] - [ 0.0030060900000000, -0.0008771700000000, 0.0021395500000000 ] - [ 0.0030614400000000, -0.0004012500000000, -0.0014929500000000 ] - [ 0.0030700200000000, -0.0007838300000000, -0.0019252300000000 ] - [ 0.0030261600000000, 0.0008079600000000, 0.0017826800000000 ] - [ 0.0030651800000000, 0.0007049300000000, 0.0017273400000000 ] - [ -0.0030918600000000, -0.0007965300000000, 0.0020845800000000 ] - [ -0.0030312600000000, -0.0008346900000000, 0.0022600700000000 ] - [ -0.0027808000000000, 0.0006493400000000, -0.0023795300000000 ] - [ -0.0029891900000000, 0.0009429200000000, -0.0020567800000000 ] - [ -0.0061411100000000, 0.0019485600000000, -0.0066880800000000 ] - [ -0.0064571900000000, 0.0021401000000000, -0.0068947400000000 ] - [ -0.0061278500000000, -0.0019694200000000, 0.0065690800000000 ] - [ -0.0063592400000000, -0.0019730900000000, 0.0065790900000000 ] - [ 0.0061863200000000, 0.0018714000000000, 0.0063981600000000 ] - [ 0.0061696400000000, 0.0018268600000000, 0.0064097200000000 ] - [ 0.0061182600000000, -0.0018564500000000, -0.0063439000000000 ] - [ 0.0062619100000000, -0.0019435800000000, -0.0060783200000000 ] - [ 0.0061864900000000, -0.0017106400000000, 0.0067042200000000 ] - [ 0.0060989900000000, -0.0017766200000000, 0.0064603100000000 ] - [ 0.0062187200000000, 0.0018354200000000, -0.0065095500000000 ] - [ 0.0061840800000000, 0.0017641200000000, -0.0065248100000000 ] - [ -0.0061770600000000, -0.0018119000000000, -0.0063405300000000 ] - [ -0.0060683000000000, -0.0018186300000000, -0.0063668300000000 ] - [ -0.0079590200000000, 0.0017047900000000, 0.0023355600000000 ] - [ -0.0063056900000000, 0.0019156600000000, 0.0063846600000000 ] - [ 0.0009376000000000, 0.0053805300000000, -0.0003387800000000 ] - [ 0.0039414500000000, 0.0047948400000000, -0.0002788900000000 ] - [ 0.0015808900000000, -0.0048967400000000, -0.0001216900000000 ] - [ 0.0019066500000000, -0.0049428000000000, -0.0001731900000000 ] - [ -0.0014965200000000, 0.0049431100000000, -0.0002658600000000 ] - [ -0.0015319400000000, 0.0049376100000000, -0.0001341400000000 ] - [ -0.0014968100000000, -0.0049026300000000, 0.0000338100000000 ] - [ -0.0015244800000000, -0.0047486800000000, -0.0000733700000000 ] - [ -0.0011558200000000, -0.0062227500000000, -0.0017480700000000 ] - [ -0.0015618400000000, -0.0049335400000000, -0.0001399200000000 ] - [ -0.0017042500000000, 0.0049979300000000, 0.0002097600000000 ] - [ -0.0015601800000000, 0.0050102800000000, 0.0002304500000000 ] - [ 0.0015192900000000, -0.0048473600000000, 0.0001345100000000 ] - [ 0.0013254900000000, -0.0048287600000000, 0.0000232800000000 ] - [ 0.0034543500000000, 0.0043059100000000, -0.0010746800000000 ] - [ 0.0016216400000000, 0.0049075600000000, -0.0000175700000000 ] - [ 0.0017173000000000, -0.0071459400000000, 0.0164485300000000 ] - [ 0.0000414000000000, -0.0036157500000000, 0.0030219400000000 ] - [ -0.0000706500000000, 0.0033746300000000, -0.0027358200000000 ] - [ 0.0000091500000000, 0.0033872300000000, -0.0027355500000000 ] - [ 0.0000249700000000, -0.0032071300000000, -0.0024624600000000 ] - [ -0.0000494700000000, -0.0032007400000000, -0.0024546000000000 ] - [ 0.0000378500000000, 0.0032995000000000, 0.0019874900000000 ] - [ 0.0000147300000000, 0.0031973400000000, 0.0023512100000000 ] - [ -0.0000827200000000, 0.0032611300000000, -0.0027518300000000 ] - [ 0.0001367600000000, 0.0032928800000000, -0.0031804300000000 ] - [ 0.0000309100000000, -0.0032450400000000, 0.0027359700000000 ] - [ 0.0000274700000000, -0.0032285800000000, 0.0026601100000000 ] - [ -0.0000099300000000, 0.0032283500000000, 0.0023307300000000 ] - [ 0.0000126700000000, 0.0032395900000000, 0.0023878300000000 ] - [ 0.0016530600000000, -0.0036456300000000, -0.0020594800000000 ] - [ -0.0019744000000000, -0.0036261600000000, -0.0020598200000000 ] - [ -0.0000736600000000, -0.0000609300000000, 0.0011720800000000 ] - [ -0.0000512500000000, 0.0004354100000000, 0.0012757100000000 ] - [ -0.0007726800000000, 0.0003897600000000, -0.0022979800000000 ] - [ 0.0003084300000000, 0.0001191000000000, -0.0014144900000000 ] - [ 0.0000281900000000, 0.0018405000000000, -0.0025773500000000 ] - [ 0.0000932600000000, -0.0001276100000000, -0.0010762800000000 ] - [ 0.0000872600000000, 0.0001935300000000, 0.0009321500000000 ] - [ 0.0000806900000000, 0.0001996500000000, 0.0009562300000000 ] - [ 0.0001062400000000, 0.0000710100000000, -0.0010368000000000 ] - [ 0.0000767300000000, 0.0002202000000000, -0.0010733400000000 ] - [ -0.0006916300000000, -0.0008785600000000, 0.0020872900000000 ] - [ 0.0001475200000000, -0.0007260200000000, 0.0018856800000000 ] - [ 0.0000514000000000, 0.0002530300000000, 0.0007562200000000 ] - [ -0.0005246000000000, 0.0001058500000000, -0.0001929900000000 ] - [ 0.0000079100000000, -0.0006469500000000, -0.0010935800000000 ] - [ -0.0000919500000000, -0.0002504400000000, -0.0009992700000000 ] - [ 0.0005419100000000, 0.0048111600000000, 0.0043236400000000 ] - [ 0.0011834100000000, 0.0044399400000000, 0.0036845100000000 ] - [ 0.0009075800000000, -0.0041093100000000, -0.0036435500000000 ] - [ 0.0010465900000000, -0.0039583900000000, -0.0045832000000000 ] - [ -0.0004636500000000, 0.0047920400000000, -0.0037985500000000 ] - [ -0.0012399600000000, 0.0045732100000000, -0.0035346500000000 ] - [ -0.0008893500000000, -0.0041513100000000, 0.0030948800000000 ] - [ -0.0009195700000000, -0.0041342200000000, 0.0032699000000000 ] - [ -0.0010911400000000, -0.0043123600000000, -0.0034552700000000 ] - [ -0.0008455000000000, -0.0042181500000000, -0.0034929600000000 ] - [ -0.0006673700000000, 0.0037933600000000, 0.0051189400000000 ] - [ -0.0009511600000000, 0.0042000700000000, 0.0036453700000000 ] - [ 0.0009359200000000, -0.0043420800000000, 0.0026471800000000 ] - [ 0.0008910200000000, -0.0041748900000000, 0.0031054600000000 ] - [ 0.0010717200000000, 0.0040104700000000, -0.0031857200000000 ] - [ 0.0003641700000000, 0.0030663800000000, -0.0031211400000000 ]- atom: 113 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020093200000000, -0.0015314100000000, -0.0034507900000000 ] - [ -0.0000135600000000, -0.0010352900000000, -0.0038089900000000 ] - [ 0.0004787200000000, 0.0012291800000000, 0.0041374600000000 ] - [ 0.0008049700000000, 0.0011419000000000, 0.0040918100000000 ] - [ -0.0006897300000000, -0.0011697200000000, 0.0041031600000000 ] - [ -0.0006028300000000, -0.0011334200000000, 0.0040778400000000 ] - [ -0.0002525800000000, 0.0011538800000000, -0.0041123400000000 ] - [ -0.0009063400000000, 0.0013140700000000, -0.0041434700000000 ] - [ -0.0007022500000000, 0.0011855200000000, 0.0041432000000000 ] - [ -0.0007060000000000, 0.0012464300000000, 0.0039734200000000 ] - [ -0.0004757400000000, -0.0011643900000000, -0.0040448400000000 ] - [ -0.0007680900000000, -0.0011896500000000, -0.0041039300000000 ] - [ 0.0007644600000000, 0.0012247600000000, -0.0040817800000000 ] - [ 0.0004952700000000, 0.0011159300000000, -0.0040881100000000 ] - [ -0.0000288900000000, -0.0013366600000000, 0.0038529200000000 ] - [ 0.0017512600000000, -0.0008998900000000, 0.0048752600000000 ] - [ 0.0071063700000000, -0.0095264000000000, -0.0003044400000000 ] - [ 0.0082634500000000, -0.0097540700000000, -0.0004735400000000 ] - [ 0.0081507000000000, 0.0087836400000000, -0.0002895500000000 ] - [ 0.0072049700000000, 0.0096615200000000, 0.0002659600000000 ] - [ -0.0074441000000000, -0.0096735900000000, 0.0003850900000000 ] - [ -0.0076063300000000, -0.0096391100000000, 0.0004092500000000 ] - [ -0.0075154300000000, 0.0096452600000000, -0.0004453800000000 ] - [ -0.0075266400000000, 0.0096690400000000, -0.0003990100000000 ] - [ -0.0073735700000000, 0.0097500400000000, 0.0004052800000000 ] - [ -0.0076209100000000, 0.0096413000000000, 0.0004172900000000 ] - [ -0.0071647500000000, -0.0096408000000000, -0.0004777000000000 ] - [ -0.0076828400000000, -0.0095942500000000, -0.0004460100000000 ] - [ 0.0073028000000000, 0.0096929400000000, -0.0004473400000000 ] - [ 0.0077008700000000, 0.0096477600000000, -0.0005400200000000 ] - [ 0.0076514100000000, -0.0096583100000000, 0.0004833500000000 ] - [ 0.0073802100000000, -0.0096895700000000, 0.0002786100000000 ] - [ -0.0007625900000000, 0.0066653000000000, 0.0012877300000000 ] - [ 0.0051484500000000, 0.0042417600000000, 0.0016887300000000 ] - [ 0.0001127400000000, -0.0064598400000000, -0.0007553300000000 ] - [ -0.0000168300000000, -0.0065635300000000, -0.0010112300000000 ] - [ -0.0000145200000000, 0.0065435800000000, -0.0010166600000000 ] - [ -0.0000953400000000, 0.0065783800000000, -0.0009923200000000 ] - [ -0.0000906900000000, -0.0066673400000000, 0.0009423700000000 ] - [ -0.0000134900000000, -0.0064772700000000, 0.0009797800000000 ] - [ 0.0007550900000000, -0.0066749900000000, -0.0013308300000000 ] - [ -0.0004296700000000, -0.0063053800000000, -0.0010801300000000 ] - [ -0.0000832000000000, 0.0066167000000000, 0.0009691300000000 ] - [ -0.0000317700000000, 0.0065636700000000, 0.0010164300000000 ] - [ 0.0000079400000000, -0.0063736100000000, 0.0008478700000000 ] - [ 0.0001225800000000, -0.0067921800000000, 0.0010879500000000 ] - [ 0.0001795900000000, 0.0065972800000000, -0.0011273100000000 ] - [ -0.0001115000000000, 0.0065644200000000, -0.0009491700000000 ] - [ -0.0027450400000000, 0.0009744200000000, 0.0021077600000000 ] - [ -0.0034680600000000, 0.0006556000000000, 0.0020166100000000 ] - [ -0.0031580500000000, -0.0006464300000000, -0.0018082500000000 ] - [ -0.0028752900000000, -0.0014360900000000, -0.0025689100000000 ] - [ 0.0030080900000000, 0.0007440500000000, -0.0020417400000000 ] - [ 0.0031427800000000, 0.0008289000000000, -0.0019148800000000 ] - [ 0.0030951100000000, -0.0008470300000000, 0.0020387300000000 ] - [ 0.0030270000000000, -0.0007758300000000, 0.0019529800000000 ] - [ 0.0030094900000000, -0.0008632000000000, -0.0019432300000000 ] - [ 0.0030403700000000, -0.0006081100000000, -0.0020617300000000 ] - [ 0.0031960100000000, 0.0006451100000000, 0.0017964500000000 ] - [ 0.0029442700000000, 0.0009305000000000, 0.0019855200000000 ] - [ -0.0029613700000000, -0.0007950700000000, 0.0019313500000000 ] - [ -0.0031519600000000, -0.0008140000000000, 0.0019718400000000 ] - [ -0.0031417000000000, 0.0011241100000000, -0.0022962700000000 ] - [ -0.0029495200000000, 0.0005385700000000, -0.0016834000000000 ] - [ -0.0058076000000000, 0.0020207000000000, -0.0064064700000000 ] - [ -0.0063989700000000, 0.0016728800000000, -0.0064878100000000 ] - [ -0.0067293200000000, -0.0021604500000000, 0.0066484200000000 ] - [ -0.0058718100000000, -0.0017672900000000, 0.0064274200000000 ] - [ 0.0060903800000000, 0.0017472900000000, 0.0062504200000000 ] - [ 0.0061233800000000, 0.0019790700000000, 0.0067178000000000 ] - [ 0.0062301900000000, -0.0018733800000000, -0.0064599300000000 ] - [ 0.0061164700000000, -0.0018648600000000, -0.0064554600000000 ] - [ 0.0061463300000000, -0.0017913200000000, 0.0064544100000000 ] - [ 0.0061871000000000, -0.0019348500000000, 0.0064603400000000 ] - [ 0.0070697100000000, 0.0009663900000000, -0.0066235100000000 ] - [ 0.0058727100000000, 0.0017882000000000, -0.0064098200000000 ] - [ -0.0060717000000000, -0.0018598000000000, -0.0064210700000000 ] - [ -0.0062923500000000, -0.0018777800000000, -0.0064704500000000 ] - [ -0.0062586100000000, 0.0018790300000000, 0.0064858800000000 ] - [ -0.0060436600000000, 0.0018770900000000, 0.0064037300000000 ] - [ 0.0009661100000000, 0.0045207700000000, -0.0005354700000000 ] - [ 0.0017980500000000, 0.0048842000000000, 0.0003484800000000 ] - [ 0.0025283000000000, -0.0045664700000000, -0.0005461900000000 ] - [ 0.0017560200000000, -0.0034413100000000, 0.0015243200000000 ] - [ -0.0014519100000000, 0.0049049800000000, -0.0001065600000000 ] - [ -0.0016380000000000, 0.0048718700000000, -0.0001951600000000 ] - [ -0.0015885500000000, -0.0048798200000000, 0.0001486200000000 ] - [ -0.0015507000000000, -0.0049598200000000, 0.0001265600000000 ] - [ -0.0014991600000000, -0.0049347200000000, -0.0001072100000000 ] - [ -0.0016329100000000, -0.0049537800000000, -0.0001846900000000 ] - [ -0.0021911700000000, 0.0055156800000000, 0.0010460100000000 ] - [ -0.0014310500000000, 0.0049752200000000, -0.0000515800000000 ] - [ 0.0015289300000000, -0.0050685700000000, 0.0001248200000000 ] - [ 0.0016965200000000, -0.0048227500000000, 0.0001525900000000 ] - [ 0.0015562400000000, 0.0046822300000000, 0.0000168800000000 ] - [ 0.0015351100000000, 0.0051298600000000, -0.0002549700000000 ] - [ 0.0001627800000000, -0.0033580700000000, 0.0025506200000000 ] - [ -0.0002851500000000, -0.0033093600000000, 0.0025282500000000 ] - [ -0.0003418300000000, 0.0034993800000000, -0.0032449400000000 ] - [ 0.0004559300000000, 0.0030239600000000, -0.0021713300000000 ] - [ -0.0016251500000000, -0.0030012700000000, -0.0025103500000000 ] - [ 0.0004315200000000, -0.0032860000000000, -0.0025697600000000 ] - [ 0.0000058300000000, 0.0032631600000000, 0.0025575600000000 ] - [ 0.0000208500000000, 0.0033151100000000, 0.0025651200000000 ] - [ -0.0001190600000000, 0.0032759100000000, -0.0025827900000000 ] - [ 0.0001243800000000, 0.0032925800000000, -0.0025539000000000 ] - [ 0.0010104900000000, -0.0019377000000000, 0.0026279800000000 ] - [ 0.0009147900000000, -0.0044962000000000, 0.0017916200000000 ] - [ 0.0001418600000000, 0.0033421900000000, 0.0024241900000000 ] - [ -0.0001505000000000, 0.0031555300000000, 0.0030031000000000 ] - [ -0.0000497300000000, -0.0034832700000000, -0.0024695500000000 ] - [ 0.0000758000000000, -0.0031829100000000, -0.0025687500000000 ] - [ -0.0129432800000000, 0.0027265500000000, -0.0010253300000000 ] - [ 0.0008949800000000, -0.0003083500000000, 0.0011467800000000 ] - [ 0.0000255000000000, -0.0003140500000000, -0.0012071200000000 ] - [ 0.0000275100000000, 0.0005691000000000, -0.0010110100000000 ] - [ 0.0001535900000000, -0.0001838800000000, -0.0010455700000000 ] - [ 0.0000101900000000, -0.0001713100000000, -0.0010471600000000 ] - [ -0.0000131900000000, 0.0002200900000000, 0.0011154800000000 ] - [ 0.0001739400000000, 0.0001052000000000, 0.0010538100000000 ] - [ 0.0003996000000000, 0.0004442700000000, -0.0011666100000000 ] - [ -0.0005175000000000, -0.0009279500000000, -0.0002718200000000 ] - [ 0.0000305000000000, -0.0002293700000000, 0.0010576500000000 ] - [ 0.0001390400000000, -0.0001711100000000, 0.0010386700000000 ] - [ -0.0002349800000000, 0.0001608500000000, 0.0010574600000000 ] - [ 0.0000854100000000, 0.0002067000000000, 0.0010805900000000 ] - [ 0.0002967000000000, -0.0002555000000000, -0.0002520200000000 ] - [ 0.0002990100000000, -0.0001417500000000, -0.0016214500000000 ] - [ 0.0032552500000000, 0.0024914400000000, 0.0042430100000000 ] - [ 0.0026652700000000, 0.0059063500000000, 0.0022486800000000 ] - [ 0.0000887400000000, -0.0040484800000000, -0.0035101500000000 ] - [ 0.0013399100000000, -0.0042006000000000, -0.0033579300000000 ] - [ -0.0009838200000000, 0.0042197200000000, -0.0033639100000000 ] - [ -0.0008757100000000, 0.0040998800000000, -0.0034390100000000 ] - [ -0.0008370500000000, -0.0041534100000000, 0.0034249900000000 ] - [ -0.0010177900000000, -0.0042209600000000, 0.0034341300000000 ] - [ -0.0008970400000000, -0.0039002200000000, -0.0036654600000000 ] - [ -0.0008372500000000, -0.0042841000000000, -0.0033066800000000 ] - [ -0.0007799200000000, 0.0041992300000000, 0.0033925800000000 ] - [ -0.0010496800000000, 0.0039613800000000, 0.0033451100000000 ] - [ 0.0008692000000000, -0.0042227400000000, 0.0033338000000000 ] - [ 0.0009992200000000, -0.0040512800000000, 0.0035567700000000 ] - [ -0.0002487600000000, 0.0043700100000000, -0.0031276700000000 ] - [ 0.0012923600000000, 0.0041536800000000, -0.0033905200000000 ]- atom: 113 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006764400000000, -0.0008500800000000, -0.0046244800000000 ] - [ 0.0012859400000000, -0.0013636800000000, -0.0043653400000000 ] - [ 0.0007932600000000, 0.0011687600000000, 0.0040335200000000 ] - [ 0.0004650800000000, 0.0012558400000000, 0.0040788100000000 ] - [ -0.0005800100000000, -0.0012278100000000, 0.0040674300000000 ] - [ -0.0006701900000000, -0.0012644600000000, 0.0040944800000000 ] - [ -0.0010193400000000, 0.0012418100000000, -0.0040581500000000 ] - [ -0.0003641700000000, 0.0010809600000000, -0.0040265100000000 ] - [ -0.0005680700000000, 0.0012103200000000, 0.0040277500000000 ] - [ -0.0005665900000000, 0.0011496900000000, 0.0041977300000000 ] - [ -0.0007957400000000, -0.0012321800000000, -0.0041253700000000 ] - [ -0.0005028100000000, -0.0012071500000000, -0.0040666300000000 ] - [ 0.0005072900000000, 0.0011719400000000, -0.0040896400000000 ] - [ 0.0007761400000000, 0.0012817200000000, -0.0040831700000000 ] - [ 0.0013015100000000, -0.0010619000000000, 0.0043161300000000 ] - [ -0.0005117100000000, -0.0014883800000000, 0.0033351400000000 ] - [ 0.0079278600000000, -0.0097847400000000, -0.0005192500000000 ] - [ 0.0067607300000000, -0.0095783000000000, -0.0003575700000000 ] - [ 0.0069335000000000, 0.0104884600000000, 0.0010695200000000 ] - [ 0.0078269300000000, 0.0096495600000000, 0.0005613100000000 ] - [ -0.0075875300000000, -0.0096360800000000, 0.0004413800000000 ] - [ -0.0074257400000000, -0.0096722100000000, 0.0004162000000000 ] - [ -0.0075202400000000, 0.0096673800000000, -0.0003780900000000 ] - [ -0.0075072200000000, 0.0096423200000000, -0.0004259300000000 ] - [ -0.0076600700000000, 0.0095610500000000, 0.0004197400000000 ] - [ -0.0074121800000000, 0.0096698300000000, 0.0004076000000000 ] - [ -0.0078656600000000, -0.0096696600000000, -0.0003481900000000 ] - [ -0.0073504800000000, -0.0097173600000000, -0.0003791800000000 ] - [ 0.0077327800000000, 0.0096185500000000, -0.0003771700000000 ] - [ 0.0073327800000000, 0.0096639300000000, -0.0002829100000000 ] - [ 0.0073841400000000, -0.0096544200000000, 0.0003421000000000 ] - [ 0.0076530200000000, -0.0096219600000000, 0.0005480700000000 ] - [ 0.0008677200000000, 0.0064592100000000, 0.0007000700000000 ] - [ -0.0052843800000000, 0.0089634800000000, 0.0002279100000000 ] - [ -0.0000001100000000, -0.0066633200000000, -0.0012298800000000 ] - [ 0.0001284300000000, -0.0065575000000000, -0.0009690300000000 ] - [ -0.0000978300000000, 0.0065775200000000, -0.0009633800000000 ] - [ -0.0000170200000000, 0.0065445700000000, -0.0009904800000000 ] - [ -0.0000217000000000, -0.0064559900000000, 0.0010412800000000 ] - [ -0.0000993400000000, -0.0066470000000000, 0.0010049200000000 ] - [ -0.0008579700000000, -0.0064199100000000, -0.0006735900000000 ] - [ 0.0003191300000000, -0.0068204700000000, -0.0009031700000000 ] - [ -0.0000288900000000, 0.0065058700000000, 0.0010130900000000 ] - [ -0.0000811100000000, 0.0065594700000000, 0.0009655100000000 ] - [ 0.0001043900000000, -0.0067468300000000, 0.0011331100000000 ] - [ -0.0000105200000000, -0.0063284000000000, 0.0008945200000000 ] - [ -0.0000668400000000, 0.0065248500000000, -0.0008531000000000 ] - [ 0.0002233500000000, 0.0065567400000000, -0.0010316800000000 ] - [ -0.0033725400000000, 0.0006208000000000, 0.0018344900000000 ] - [ -0.0026470100000000, 0.0009525000000000, 0.0019218500000000 ] - [ -0.0029595900000000, -0.0009589200000000, -0.0021320100000000 ] - [ -0.0032442700000000, -0.0001650200000000, -0.0013663900000000 ] - [ 0.0031104300000000, 0.0008632700000000, -0.0018999500000000 ] - [ 0.0029747300000000, 0.0007797900000000, -0.0020281700000000 ] - [ 0.0030231900000000, -0.0007577400000000, 0.0019000500000000 ] - [ 0.0030913500000000, -0.0008314800000000, 0.0019888100000000 ] - [ 0.0031092100000000, -0.0007445600000000, -0.0019973200000000 ] - [ 0.0030776200000000, -0.0010009500000000, -0.0018792600000000 ] - [ 0.0029220400000000, 0.0009623200000000, 0.0021468100000000 ] - [ 0.0031744000000000, 0.0006762600000000, 0.0019566600000000 ] - [ -0.0031568500000000, -0.0008114500000000, 0.0020087300000000 ] - [ -0.0029660500000000, -0.0007921400000000, 0.0019679900000000 ] - [ -0.0029757200000000, 0.0004837500000000, -0.0016461300000000 ] - [ -0.0031699400000000, 0.0010699800000000, -0.0022604200000000 ] - [ -0.0065273200000000, 0.0017118300000000, -0.0065056500000000 ] - [ -0.0059380800000000, 0.0020622200000000, -0.0064246600000000 ] - [ -0.0056039100000000, -0.0015704800000000, 0.0062642400000000 ] - [ -0.0064712000000000, -0.0019632800000000, 0.0064708700000000 ] - [ 0.0062453700000000, 0.0019844700000000, 0.0066610100000000 ] - [ 0.0062091900000000, 0.0017518400000000, 0.0061912900000000 ] - [ 0.0061069500000000, -0.0018600200000000, -0.0064535000000000 ] - [ 0.0062183700000000, -0.0018675400000000, -0.0064567500000000 ] - [ 0.0061896200000000, -0.0019401300000000, 0.0064573100000000 ] - [ 0.0061469400000000, -0.0017967800000000, 0.0064509100000000 ] - [ 0.0052656200000000, 0.0027709900000000, -0.0062889800000000 ] - [ 0.0064606200000000, 0.0019424500000000, -0.0065021400000000 ] - [ -0.0062647200000000, -0.0018728600000000, -0.0064905200000000 ] - [ -0.0060451800000000, -0.0018549700000000, -0.0064407100000000 ] - [ -0.0060781300000000, 0.0018541500000000, 0.0064274200000000 ] - [ -0.0062926900000000, 0.0018551400000000, 0.0065098800000000 ] - [ 0.0021769800000000, 0.0053409500000000, 0.0008125400000000 ] - [ 0.0013481700000000, 0.0049681500000000, -0.0000800000000000 ] - [ 0.0006215100000000, -0.0052960300000000, 0.0002698400000000 ] - [ 0.0013947200000000, -0.0064266300000000, -0.0018142500000000 ] - [ -0.0016949500000000, 0.0049498500000000, -0.0001628900000000 ] - [ -0.0015082200000000, 0.0049833200000000, -0.0000749200000000 ] - [ -0.0015610600000000, -0.0049757400000000, 0.0001205400000000 ] - [ -0.0015989200000000, -0.0048954400000000, 0.0001431700000000 ] - [ -0.0016477500000000, -0.0049178500000000, -0.0001622600000000 ] - [ -0.0015121400000000, -0.0048993300000000, -0.0000841000000000 ] - [ -0.0009642500000000, 0.0043291100000000, -0.0007781100000000 ] - [ -0.0017171600000000, 0.0048784800000000, 0.0003214900000000 ] - [ 0.0016170700000000, -0.0047865200000000, 0.0001436500000000 ] - [ 0.0014490800000000, -0.0050320500000000, 0.0001161000000000 ] - [ 0.0015913900000000, 0.0051718400000000, -0.0002849000000000 ] - [ 0.0016138900000000, 0.0047231400000000, -0.0000136500000000 ] - [ -0.0001862400000000, -0.0032073400000000, 0.0025678400000000 ] - [ 0.0002666800000000, -0.0032515600000000, 0.0025879700000000 ] - [ 0.0003176000000000, 0.0030665800000000, -0.0018726200000000 ] - [ -0.0004791600000000, 0.0035422200000000, -0.0029494800000000 ] - [ 0.0016471600000000, -0.0035654100000000, -0.0026158000000000 ] - [ -0.0004106900000000, -0.0032767400000000, -0.0025465400000000 ] - [ 0.0000154100000000, 0.0032999200000000, 0.0025601600000000 ] - [ 0.0000005200000000, 0.0032481900000000, 0.0025535500000000 ] - [ 0.0001414100000000, 0.0032875100000000, -0.0025340500000000 ] - [ -0.0001028600000000, 0.0032706400000000, -0.0025637900000000 ] - [ -0.0009890200000000, -0.0046222100000000, 0.0024938400000000 ] - [ -0.0008936200000000, -0.0020578700000000, 0.0033353300000000 ] - [ -0.0001648300000000, 0.0032216900000000, 0.0026924400000000 ] - [ 0.0001295500000000, 0.0034082700000000, 0.0021156600000000 ] - [ 0.0000260600000000, -0.0030782900000000, -0.0026499200000000 ] - [ -0.0000972600000000, -0.0033823800000000, -0.0025485700000000 ] - [ 0.0129720000000000, -0.0030975000000000, 0.0031339100000000 ] - [ -0.0010592400000000, -0.0000390700000000, 0.0009646300000000 ] - [ -0.0001914300000000, 0.0006599800000000, -0.0009018800000000 ] - [ -0.0001892900000000, -0.0002229900000000, -0.0010974500000000 ] - [ 0.0000096200000000, -0.0001642200000000, -0.0010648000000000 ] - [ 0.0001543300000000, -0.0001765300000000, -0.0010634500000000 ] - [ 0.0001770700000000, 0.0001277200000000, 0.0009942400000000 ] - [ -0.0000096300000000, 0.0002427300000000, 0.0010559300000000 ] - [ -0.0002374200000000, -0.0000940900000000, -0.0009446400000000 ] - [ 0.0006897700000000, 0.0012790200000000, -0.0018393900000000 ] - [ 0.0001328000000000, -0.0001181800000000, 0.0010525500000000 ] - [ 0.0000253900000000, -0.0001769700000000, 0.0010715400000000 ] - [ 0.0000713200000000, 0.0001865900000000, 0.0010524200000000 ] - [ -0.0002498300000000, 0.0001406000000000, 0.0010293700000000 ] - [ -0.0004634100000000, -0.0000915000000000, -0.0018604100000000 ] - [ -0.0004610600000000, -0.0002058500000000, -0.0004891900000000 ] - [ -0.0013925200000000, 0.0058270300000000, 0.0025730400000000 ] - [ -0.0008279200000000, 0.0024078800000000, 0.0045686600000000 ] - [ 0.0017620200000000, -0.0042868500000000, -0.0032879900000000 ] - [ 0.0005100400000000, -0.0041356900000000, -0.0034455000000000 ] - [ -0.0008676700000000, 0.0041149800000000, -0.0034394300000000 ] - [ -0.0009749500000000, 0.0042351300000000, -0.0033639000000000 ] - [ -0.0010143900000000, -0.0041810200000000, 0.0033771500000000 ] - [ -0.0008325500000000, -0.0041136700000000, 0.0033684200000000 ] - [ -0.0009552400000000, -0.0044371400000000, -0.0031335000000000 ] - [ -0.0010133200000000, -0.0040493900000000, -0.0034965100000000 ] - [ -0.0010721300000000, 0.0041358800000000, 0.0034098200000000 ] - [ -0.0007994600000000, 0.0043695200000000, 0.0034572100000000 ] - [ 0.0009812000000000, -0.0041123100000000, 0.0034684000000000 ] - [ 0.0008517400000000, -0.0042842800000000, 0.0032449600000000 ] - [ 0.0021010600000000, 0.0039633000000000, -0.0036831600000000 ] - [ 0.0005575200000000, 0.0041809500000000, -0.0034105300000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011237300000000, 0.0002937900000000, -0.0031123200000000 ] - [ 0.0007616200000000, -0.0005620100000000, -0.0040627400000000 ] - [ 0.0007362600000000, 0.0010535500000000, 0.0039554000000000 ] - [ 0.0005077300000000, 0.0009592300000000, 0.0038845100000000 ] - [ -0.0005578600000000, -0.0016622100000000, 0.0041012100000000 ] - [ -0.0007765000000000, -0.0017678900000000, 0.0041775900000000 ] - [ -0.0006869000000000, 0.0014548600000000, -0.0037601900000000 ] - [ -0.0006271900000000, 0.0013311200000000, -0.0040581800000000 ] - [ -0.0007527700000000, 0.0013878400000000, 0.0042625200000000 ] - [ -0.0003544600000000, 0.0014013200000000, 0.0044117300000000 ] - [ -0.0006710400000000, -0.0018810500000000, -0.0041712000000000 ] - [ -0.0005915500000000, -0.0015026700000000, -0.0040976400000000 ] - [ 0.0006999100000000, 0.0009747400000000, -0.0042555800000000 ] - [ 0.0005880000000000, 0.0010779500000000, -0.0042007600000000 ] - [ 0.0006043900000000, -0.0006905200000000, 0.0041132700000000 ] - [ 0.0005968700000000, 0.0000816800000000, 0.0037387200000000 ] - [ 0.0076812300000000, -0.0096762600000000, -0.0004890100000000 ] - [ 0.0074849100000000, -0.0102953000000000, -0.0007068800000000 ] - [ 0.0078325200000000, 0.0107329700000000, 0.0006847100000000 ] - [ 0.0075124400000000, 0.0097709100000000, 0.0002683300000000 ] - [ -0.0074934100000000, -0.0097412600000000, 0.0003156900000000 ] - [ -0.0075733600000000, -0.0097018500000000, 0.0004133300000000 ] - [ -0.0075803100000000, 0.0096279700000000, -0.0005845900000000 ] - [ -0.0074788400000000, 0.0096178900000000, -0.0004350000000000 ] - [ -0.0073489200000000, 0.0094028700000000, 0.0005263400000000 ] - [ -0.0074974300000000, 0.0096009300000000, 0.0004443400000000 ] - [ -0.0084355900000000, -0.0099709300000000, -0.0000276700000000 ] - [ -0.0072505500000000, -0.0097610300000000, -0.0003810000000000 ] - [ 0.0075506200000000, 0.0096922200000000, -0.0004069900000000 ] - [ 0.0074154600000000, 0.0096714800000000, -0.0001461400000000 ] - [ 0.0075227500000000, -0.0096197100000000, 0.0004327200000000 ] - [ 0.0074804400000000, -0.0096053500000000, 0.0004415200000000 ] - [ -0.0000961800000000, 0.0070259000000000, 0.0010378700000000 ] - [ -0.0009564900000000, 0.0077529900000000, 0.0009588200000000 ] - [ 0.0001912100000000, -0.0070802800000000, -0.0016811700000000 ] - [ -0.0000298400000000, -0.0066507800000000, -0.0009747300000000 ] - [ -0.0000115600000000, 0.0062022400000000, -0.0008925400000000 ] - [ -0.0000455600000000, 0.0064552400000000, -0.0009636800000000 ] - [ -0.0000577700000000, -0.0064943500000000, 0.0009655500000000 ] - [ -0.0000428500000000, -0.0064896200000000, 0.0009204000000000 ] - [ 0.0005164000000000, -0.0061749800000000, -0.0013253200000000 ] - [ -0.0000178700000000, -0.0065166600000000, -0.0009396100000000 ] - [ -0.0000397000000000, 0.0063242100000000, 0.0009578200000000 ] - [ -0.0000388100000000, 0.0060732400000000, 0.0010099100000000 ] - [ 0.0000764100000000, -0.0067065500000000, 0.0010770300000000 ] - [ 0.0000500000000000, -0.0066199700000000, 0.0010326600000000 ] - [ 0.0001408500000000, 0.0070831300000000, -0.0011080600000000 ] - [ 0.0001034400000000, 0.0066627600000000, -0.0010234400000000 ] - [ -0.0034585600000000, 0.0030402800000000, 0.0002676300000000 ] - [ -0.0031573600000000, 0.0008345900000000, 0.0020227100000000 ] - [ -0.0030248100000000, -0.0006874800000000, -0.0020111800000000 ] - [ -0.0032353100000000, -0.0004497100000000, -0.0018087600000000 ] - [ 0.0029975900000000, 0.0007588900000000, -0.0020001400000000 ] - [ 0.0031638800000000, 0.0006463200000000, -0.0021544200000000 ] - [ 0.0030399600000000, -0.0010377600000000, 0.0021497300000000 ] - [ 0.0030358300000000, -0.0008758900000000, 0.0019977100000000 ] - [ 0.0029207200000000, -0.0009186200000000, -0.0019609100000000 ] - [ 0.0030634200000000, -0.0011106900000000, -0.0018693100000000 ] - [ 0.0030433100000000, 0.0003024700000000, 0.0017724600000000 ] - [ 0.0031102900000000, 0.0006805500000000, 0.0019668800000000 ] - [ -0.0030979300000000, -0.0005286500000000, 0.0017909400000000 ] - [ -0.0030696600000000, -0.0007460200000000, 0.0019340000000000 ] - [ -0.0029641400000000, 0.0007751700000000, -0.0017537400000000 ] - [ -0.0031671800000000, 0.0008608300000000, -0.0018769800000000 ] - [ -0.0058013500000000, 0.0013449700000000, -0.0062528700000000 ] - [ -0.0062704800000000, 0.0017722100000000, -0.0064069400000000 ] - [ -0.0056641700000000, -0.0014174200000000, 0.0062478400000000 ] - [ -0.0063162800000000, -0.0013526100000000, 0.0063070700000000 ] - [ 0.0060922800000000, 0.0018907100000000, 0.0063642900000000 ] - [ 0.0062312400000000, 0.0018775900000000, 0.0063123600000000 ] - [ 0.0061926300000000, -0.0019515000000000, -0.0065668000000000 ] - [ 0.0062092800000000, -0.0019280800000000, -0.0064729700000000 ] - [ 0.0061809400000000, -0.0021850500000000, 0.0064856200000000 ] - [ 0.0063199000000000, -0.0021022700000000, 0.0065276300000000 ] - [ 0.0041468100000000, 0.0076357200000000, -0.0054801900000000 ] - [ 0.0061707900000000, 0.0019413700000000, -0.0064898200000000 ] - [ -0.0061458100000000, -0.0017875000000000, -0.0063445700000000 ] - [ -0.0060997300000000, -0.0018034200000000, -0.0064691300000000 ] - [ -0.0061074800000000, 0.0018284300000000, 0.0064807600000000 ] - [ -0.0062360000000000, 0.0017861000000000, 0.0066421400000000 ] - [ 0.0007579700000000, 0.0068054200000000, 0.0011686400000000 ] - [ 0.0015525600000000, 0.0049353900000000, 0.0001027000000000 ] - [ 0.0005786700000000, -0.0059020300000000, -0.0001805100000000 ] - [ 0.0020187500000000, -0.0054706800000000, -0.0004817000000000 ] - [ -0.0015056700000000, 0.0049582500000000, -0.0000740800000000 ] - [ -0.0015488900000000, 0.0048367900000000, -0.0000556900000000 ] - [ -0.0016355100000000, -0.0047328300000000, 0.0000337600000000 ] - [ -0.0016329900000000, -0.0048733700000000, 0.0001012500000000 ] - [ -0.0016539400000000, -0.0048862300000000, -0.0000365400000000 ] - [ -0.0018978400000000, -0.0047812900000000, -0.0000689300000000 ] - [ 0.0004652500000000, 0.0063957000000000, -0.0001525900000000 ] - [ -0.0016437300000000, 0.0048507900000000, 0.0002002900000000 ] - [ 0.0014710300000000, -0.0051559000000000, 0.0002632100000000 ] - [ 0.0015119500000000, -0.0049880500000000, 0.0001737800000000 ] - [ 0.0015612200000000, 0.0050934800000000, -0.0002090000000000 ] - [ 0.0016529600000000, 0.0049585000000000, -0.0002009900000000 ] - [ -0.0001737800000000, -0.0030256300000000, 0.0024460600000000 ] - [ 0.0005096900000000, -0.0020897200000000, 0.0019526400000000 ] - [ 0.0002197800000000, 0.0024093800000000, -0.0027733200000000 ] - [ -0.0000819700000000, 0.0030280800000000, -0.0025028300000000 ] - [ 0.0002369600000000, -0.0033467800000000, -0.0005277100000000 ] - [ -0.0000156200000000, -0.0033862200000000, -0.0025123100000000 ] - [ 0.0000019200000000, 0.0035107800000000, 0.0025840400000000 ] - [ 0.0000496800000000, 0.0034848200000000, 0.0025781500000000 ] - [ 0.0000803700000000, 0.0036742600000000, -0.0024567300000000 ] - [ 0.0000337800000000, 0.0034921400000000, -0.0026057300000000 ] - [ 0.0007052500000000, -0.0037094300000000, 0.0031127900000000 ] - [ -0.0011606600000000, -0.0034387800000000, 0.0032651300000000 ] - [ 0.0000354600000000, 0.0030721400000000, 0.0026389300000000 ] - [ -0.0000301500000000, 0.0030371700000000, 0.0024938600000000 ] - [ -0.0002119900000000, -0.0025695000000000, -0.0030306200000000 ] - [ 0.0000424200000000, -0.0031707500000000, -0.0026353400000000 ] - [ 0.0028285700000000, -0.0155272200000000, 0.0013501900000000 ] - [ -0.0002161100000000, -0.0004410100000000, 0.0009953300000000 ] - [ -0.0004768700000000, 0.0005931900000000, -0.0007010500000000 ] - [ 0.0004034300000000, 0.0005918900000000, -0.0006909700000000 ] - [ 0.0000920600000000, -0.0000091600000000, -0.0010762300000000 ] - [ 0.0000791000000000, 0.0000778500000000, -0.0010618000000000 ] - [ 0.0001283600000000, 0.0000928900000000, 0.0009966000000000 ] - [ 0.0000134600000000, 0.0001497200000000, 0.0010491200000000 ] - [ 0.0003522400000000, -0.0001495000000000, -0.0012007000000000 ] - [ -0.0010255100000000, 0.0007666200000000, -0.0027997000000000 ] - [ 0.0001381200000000, 0.0008744800000000, 0.0009726500000000 ] - [ 0.0000786700000000, 0.0001125400000000, 0.0010839800000000 ] - [ -0.0000692200000000, 0.0002506900000000, 0.0010851500000000 ] - [ -0.0001149800000000, 0.0002089100000000, 0.0010671200000000 ] - [ -0.0000518000000000, -0.0003715300000000, -0.0010289600000000 ] - [ -0.0001618900000000, -0.0003717100000000, -0.0009244700000000 ] - [ -0.0009500800000000, 0.0035174900000000, 0.0026192800000000 ] - [ 0.0019760700000000, 0.0033790500000000, 0.0031248500000000 ] - [ 0.0010331000000000, -0.0041392000000000, -0.0019683900000000 ] - [ 0.0008226300000000, -0.0041481000000000, -0.0032991000000000 ] - [ -0.0008003100000000, 0.0045106800000000, -0.0031886000000000 ] - [ -0.0009775300000000, 0.0043534000000000, -0.0033977700000000 ] - [ -0.0008908200000000, -0.0041390000000000, 0.0033806200000000 ] - [ -0.0009582100000000, -0.0040712900000000, 0.0033628100000000 ] - [ -0.0006776100000000, -0.0034509900000000, -0.0043066300000000 ] - [ -0.0010360400000000, -0.0040820800000000, -0.0035374200000000 ] - [ -0.0007788200000000, 0.0044654500000000, 0.0035403600000000 ] - [ -0.0012863500000000, 0.0054628700000000, 0.0035449200000000 ] - [ 0.0009172700000000, -0.0042049000000000, 0.0034620600000000 ] - [ 0.0009529600000000, -0.0042237400000000, 0.0034130300000000 ] - [ 0.0012395700000000, 0.0032732400000000, -0.0047273500000000 ] - [ 0.0008571100000000, 0.0039972400000000, -0.0034282100000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001592100000000, -0.0026916800000000, -0.0050417800000000 ] - [ 0.0005095600000000, -0.0018326500000000, -0.0041086000000000 ] - [ 0.0005347500000000, 0.0013417800000000, 0.0042157100000000 ] - [ 0.0007643900000000, 0.0014356800000000, 0.0042871600000000 ] - [ -0.0007148700000000, -0.0007342200000000, 0.0040692200000000 ] - [ -0.0004922600000000, -0.0006272000000000, 0.0039915800000000 ] - [ -0.0005839100000000, 0.0009434600000000, -0.0044097600000000 ] - [ -0.0006446900000000, 0.0010663000000000, -0.0041130700000000 ] - [ -0.0005181700000000, 0.0010101800000000, 0.0039087100000000 ] - [ -0.0009155500000000, 0.0009969700000000, 0.0037611900000000 ] - [ -0.0006006600000000, -0.0005149500000000, -0.0040012500000000 ] - [ -0.0006803600000000, -0.0008932100000000, -0.0040739900000000 ] - [ 0.0005705500000000, 0.0014205900000000, -0.0039141200000000 ] - [ 0.0006836200000000, 0.0013171600000000, -0.0039690400000000 ] - [ 0.0006681800000000, -0.0017045600000000, 0.0040570200000000 ] - [ 0.0006663300000000, -0.0024680400000000, 0.0044532000000000 ] - [ 0.0073542500000000, -0.0096371700000000, -0.0003347900000000 ] - [ 0.0075317700000000, -0.0090540500000000, -0.0001256200000000 ] - [ 0.0072272000000000, 0.0085601900000000, 0.0001198700000000 ] - [ 0.0075192700000000, 0.0095396300000000, 0.0005574900000000 ] - [ -0.0075393600000000, -0.0095697600000000, 0.0005094800000000 ] - [ -0.0074600300000000, -0.0096096000000000, 0.0004117900000000 ] - [ -0.0074554800000000, 0.0096847300000000, -0.0002408300000000 ] - [ -0.0075559200000000, 0.0096947400000000, -0.0003894800000000 ] - [ -0.0076831100000000, 0.0099084700000000, 0.0002993900000000 ] - [ -0.0075369800000000, 0.0097111400000000, 0.0003804200000000 ] - [ -0.0066058000000000, -0.0093427300000000, -0.0007939000000000 ] - [ -0.0077816900000000, -0.0095504600000000, -0.0004438900000000 ] - [ 0.0074848800000000, 0.0096193800000000, -0.0004169000000000 ] - [ 0.0076205900000000, 0.0096406200000000, -0.0006790100000000 ] - [ 0.0075117100000000, -0.0096933400000000, 0.0003916500000000 ] - [ 0.0075533900000000, -0.0097074300000000, 0.0003827300000000 ] - [ 0.0002117000000000, 0.0060971300000000, 0.0009448000000000 ] - [ 0.0010491800000000, 0.0053677800000000, 0.0010176700000000 ] - [ -0.0000796100000000, -0.0060405600000000, -0.0002955700000000 ] - [ 0.0001429900000000, -0.0064715200000000, -0.0010064300000000 ] - [ -0.0001008700000000, 0.0069190000000000, -0.0010900000000000 ] - [ -0.0000671500000000, 0.0066665300000000, -0.0010179300000000 ] - [ -0.0000545100000000, -0.0066267600000000, 0.0010168000000000 ] - [ -0.0000693600000000, -0.0066312100000000, 0.0010613500000000 ] - [ -0.0005976200000000, -0.0068885200000000, -0.0007061100000000 ] - [ -0.0000970000000000, -0.0066029100000000, -0.0010429600000000 ] - [ -0.0000733700000000, 0.0067985500000000, 0.0010245000000000 ] - [ -0.0000727800000000, 0.0070497000000000, 0.0009732600000000 ] - [ 0.0000361700000000, -0.0064164300000000, 0.0009051400000000 ] - [ 0.0000630700000000, -0.0065036800000000, 0.0009498700000000 ] - [ -0.0000283600000000, 0.0060378900000000, -0.0008733800000000 ] - [ 0.0000078200000000, 0.0064587400000000, -0.0009570600000000 ] - [ -0.0026293700000000, -0.0015731600000000, 0.0037696100000000 ] - [ -0.0029614400000000, 0.0007702100000000, 0.0019171300000000 ] - [ -0.0030930800000000, -0.0009199200000000, -0.0019300500000000 ] - [ -0.0028819200000000, -0.0011605700000000, -0.0021335700000000 ] - [ 0.0031198100000000, 0.0008490600000000, -0.0019410300000000 ] - [ 0.0029544500000000, 0.0009625400000000, -0.0017885400000000 ] - [ 0.0030783000000000, -0.0005670200000000, 0.0017909700000000 ] - [ 0.0030823000000000, -0.0007294000000000, 0.0019428400000000 ] - [ 0.0031972200000000, -0.0006876700000000, -0.0019794700000000 ] - [ 0.0030549700000000, -0.0004958600000000, -0.0020704500000000 ] - [ 0.0030753500000000, 0.0013036000000000, 0.0021685500000000 ] - [ 0.0030071900000000, 0.0009266600000000, 0.0019740900000000 ] - [ -0.0030195300000000, -0.0010792100000000, 0.0021499800000000 ] - [ -0.0030484200000000, -0.0008604500000000, 0.0020061000000000 ] - [ -0.0031547200000000, 0.0008290800000000, -0.0021875400000000 ] - [ -0.0029506700000000, 0.0007434000000000, -0.0020641200000000 ] - [ -0.0065375100000000, 0.0023879200000000, -0.0066604100000000 ] - [ -0.0060648900000000, 0.0019586500000000, -0.0065051200000000 ] - [ -0.0066702500000000, -0.0023133100000000, 0.0066638100000000 ] - [ -0.0060265100000000, -0.0023776900000000, 0.0065935900000000 ] - [ 0.0062443900000000, 0.0018426900000000, 0.0065478600000000 ] - [ 0.0061037600000000, 0.0018553000000000, 0.0065996800000000 ] - [ 0.0061443600000000, -0.0017813400000000, -0.0063451800000000 ] - [ 0.0061270600000000, -0.0018047600000000, -0.0064396800000000 ] - [ 0.0061537000000000, -0.0015472300000000, 0.0064266100000000 ] - [ 0.0060168100000000, -0.0016295100000000, 0.0063846200000000 ] - [ 0.0081089100000000, -0.0035877600000000, -0.0073725800000000 ] - [ 0.0061652200000000, 0.0017920200000000, -0.0064230500000000 ] - [ -0.0061912000000000, -0.0019447500000000, -0.0065669700000000 ] - [ -0.0062377800000000, -0.0019288000000000, -0.0064426300000000 ] - [ -0.0062284200000000, 0.0019036500000000, 0.0064311900000000 ] - [ -0.0060989300000000, 0.0019451400000000, 0.0062686200000000 ] - [ 0.0023980000000000, 0.0030230700000000, -0.0009083300000000 ] - [ 0.0015920800000000, 0.0049180600000000, 0.0001663400000000 ] - [ 0.0025709800000000, -0.0039525700000000, -0.0000885500000000 ] - [ 0.0011395300000000, -0.0043710300000000, 0.0002188500000000 ] - [ -0.0016411600000000, 0.0048961800000000, -0.0001940400000000 ] - [ -0.0015979700000000, 0.0050165800000000, -0.0002121800000000 ] - [ -0.0015130300000000, -0.0051225300000000, 0.0002351500000000 ] - [ -0.0015156400000000, -0.0049819700000000, 0.0001671800000000 ] - [ -0.0014918900000000, -0.0049676600000000, -0.0002318400000000 ] - [ -0.0012492700000000, -0.0050719300000000, -0.0002008000000000 ] - [ -0.0035890400000000, 0.0034771900000000, 0.0004149000000000 ] - [ -0.0015056800000000, 0.0050009400000000, 0.0000675300000000 ] - [ 0.0016740700000000, -0.0046970600000000, 0.0000058900000000 ] - [ 0.0016344900000000, -0.0048666100000000, 0.0000946200000000 ] - [ 0.0015864400000000, 0.0047623600000000, -0.0000590300000000 ] - [ 0.0014952900000000, 0.0048974300000000, -0.0000676600000000 ] - [ 0.0001532900000000, -0.0035381900000000, 0.0026720000000000 ] - [ -0.0005356100000000, -0.0044805000000000, 0.0031697800000000 ] - [ -0.0002441300000000, 0.0041521100000000, -0.0023421700000000 ] - [ 0.0000617100000000, 0.0035346700000000, -0.0026126300000000 ] - [ -0.0002134400000000, -0.0032323600000000, -0.0045781900000000 ] - [ 0.0000377000000000, -0.0031800600000000, -0.0026053500000000 ] - [ 0.0000203800000000, 0.0030540800000000, 0.0025328500000000 ] - [ -0.0000290100000000, 0.0030798700000000, 0.0025392700000000 ] - [ -0.0000588800000000, 0.0028907300000000, -0.0026629300000000 ] - [ -0.0000115400000000, 0.0030732800000000, -0.0025127600000000 ] - [ -0.0006849900000000, -0.0028677900000000, 0.0020103200000000 ] - [ 0.0011788500000000, -0.0031366600000000, 0.0018554000000000 ] - [ -0.0000573300000000, 0.0034929300000000, 0.0024787500000000 ] - [ 0.0000086300000000, 0.0035255600000000, 0.0026291700000000 ] - [ 0.0001917900000000, -0.0039955600000000, -0.0020832400000000 ] - [ -0.0000643900000000, -0.0033926300000000, -0.0024813000000000 ] - [ -0.0029943300000000, 0.0149857000000000, 0.0006586700000000 ] - [ 0.0000535300000000, 0.0000939500000000, 0.0011142100000000 ] - [ 0.0003156400000000, -0.0002428100000000, -0.0014109800000000 ] - [ -0.0005703300000000, -0.0002440800000000, -0.0014220900000000 ] - [ 0.0000721900000000, -0.0003383500000000, -0.0010333900000000 ] - [ 0.0000841600000000, -0.0004255200000000, -0.0010474300000000 ] - [ 0.0000357800000000, 0.0002535800000000, 0.0011133500000000 ] - [ 0.0001507500000000, 0.0001967400000000, 0.0010607400000000 ] - [ -0.0001864500000000, 0.0004940400000000, -0.0009097000000000 ] - [ 0.0011810900000000, -0.0004249500000000, 0.0006775800000000 ] - [ 0.0000267600000000, -0.0012220000000000, 0.0011374900000000 ] - [ 0.0000844300000000, -0.0004601500000000, 0.0010264000000000 ] - [ -0.0000946900000000, 0.0000977300000000, 0.0010250600000000 ] - [ -0.0000485400000000, 0.0001394200000000, 0.0010431400000000 ] - [ -0.0001155900000000, 0.0000252200000000, -0.0010874700000000 ] - [ 0.0000024400000000, 0.0000250500000000, -0.0011908900000000 ] - [ 0.0028035800000000, 0.0048346600000000, 0.0041835700000000 ] - [ -0.0001207700000000, 0.0049717500000000, 0.0036754000000000 ] - [ 0.0008183600000000, -0.0041906100000000, -0.0048430100000000 ] - [ 0.0010288500000000, -0.0041859400000000, -0.0035031200000000 ] - [ -0.0010498400000000, 0.0038243500000000, -0.0036118800000000 ] - [ -0.0008739300000000, 0.0039809700000000, -0.0034042900000000 ] - [ -0.0009599500000000, -0.0041975400000000, 0.0034216600000000 ] - [ -0.0008928700000000, -0.0042655900000000, 0.0034393500000000 ] - [ -0.0011738900000000, -0.0048854500000000, -0.0024991700000000 ] - [ -0.0008156300000000, -0.0042550600000000, -0.0032650500000000 ] - [ -0.0010704000000000, 0.0038694200000000, 0.0032631900000000 ] - [ -0.0005674200000000, 0.0028754800000000, 0.0032582100000000 ] - [ 0.0009344000000000, -0.0041295800000000, 0.0033403800000000 ] - [ 0.0008984800000000, -0.0041101900000000, 0.0033901100000000 ] - [ 0.0006096300000000, 0.0050748700000000, -0.0020723500000000 ] - [ 0.0009940300000000, 0.0043397500000000, -0.0033740600000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0013190000000000, -0.0013866900000000, -0.0014577600000000 ] - [ 0.0009438800000000, -0.0011757500000000, -0.0038127700000000 ] - [ 0.0006431400000000, 0.0011280100000000, 0.0039681100000000 ] - [ 0.0005373200000000, 0.0009270600000000, 0.0038831200000000 ] - [ -0.0007187200000000, -0.0011328200000000, 0.0041752700000000 ] - [ -0.0005957100000000, -0.0011701200000000, 0.0040989600000000 ] - [ -0.0006296100000000, 0.0014638700000000, -0.0045437700000000 ] - [ -0.0007197500000000, 0.0013589200000000, -0.0042673700000000 ] - [ -0.0003386800000000, 0.0014454800000000, 0.0037913000000000 ] - [ -0.0008321000000000, 0.0013675900000000, 0.0037900700000000 ] - [ -0.0006133800000000, -0.0011575000000000, -0.0040140300000000 ] - [ -0.0006372000000000, -0.0011757300000000, -0.0040363800000000 ] - [ 0.0007038400000000, 0.0010810100000000, -0.0042334600000000 ] - [ 0.0005846700000000, 0.0011389000000000, -0.0041730700000000 ] - [ 0.0001583400000000, -0.0012060800000000, 0.0041366300000000 ] - [ 0.0011367300000000, -0.0019138100000000, 0.0039232700000000 ] - [ 0.0074612500000000, -0.0096240500000000, -0.0002312600000000 ] - [ 0.0076528200000000, -0.0103107400000000, -0.0001208000000000 ] - [ 0.0074754900000000, 0.0103216900000000, 0.0014169100000000 ] - [ 0.0070416400000000, 0.0094470300000000, 0.0009468900000000 ] - [ -0.0074914000000000, -0.0097898000000000, 0.0001604300000000 ] - [ -0.0076383200000000, -0.0097172000000000, 0.0002693900000000 ] - [ -0.0074741000000000, 0.0096299200000000, -0.0004333400000000 ] - [ -0.0074901300000000, 0.0096492000000000, -0.0004768100000000 ] - [ -0.0075312500000000, 0.0097728400000000, 0.0005343300000000 ] - [ -0.0075207100000000, 0.0096787900000000, 0.0004903400000000 ] - [ -0.0076620700000000, -0.0097266900000000, -0.0001753800000000 ] - [ -0.0077191200000000, -0.0096914500000000, -0.0001637600000000 ] - [ 0.0073535900000000, 0.0096760300000000, -0.0005669800000000 ] - [ 0.0075965700000000, 0.0095625500000000, -0.0009106000000000 ] - [ 0.0073621200000000, -0.0095281100000000, 0.0002019900000000 ] - [ 0.0075100800000000, -0.0095567200000000, 0.0002244400000000 ] - [ 0.0001102700000000, 0.0064253600000000, 0.0014020100000000 ] - [ 0.0003588800000000, 0.0062420200000000, 0.0016761700000000 ] - [ 0.0000475800000000, -0.0064191700000000, -0.0003155500000000 ] - [ -0.0000030500000000, -0.0065769600000000, -0.0009032700000000 ] - [ -0.0000753100000000, 0.0066673200000000, -0.0011327300000000 ] - [ -0.0000640100000000, 0.0065674700000000, -0.0010568400000000 ] - [ -0.0000358900000000, -0.0066567100000000, 0.0008069000000000 ] - [ -0.0000239800000000, -0.0065363300000000, 0.0006619200000000 ] - [ -0.0002936400000000, -0.0058451300000000, -0.0003286000000000 ] - [ -0.0001336200000000, -0.0063738200000000, -0.0008881500000000 ] - [ -0.0000552200000000, 0.0065148500000000, 0.0010947700000000 ] - [ -0.0000515500000000, 0.0065247800000000, 0.0011337700000000 ] - [ 0.0000540100000000, -0.0065671900000000, 0.0008477900000000 ] - [ 0.0000554400000000, -0.0066131600000000, 0.0007973200000000 ] - [ -0.0000078200000000, 0.0066654300000000, -0.0016117800000000 ] - [ 0.0002816000000000, 0.0065520800000000, -0.0011595600000000 ] - [ -0.0027405600000000, -0.0009674000000000, 0.0039889800000000 ] - [ -0.0030073500000000, 0.0008484100000000, 0.0020506100000000 ] - [ -0.0029609300000000, -0.0008936100000000, -0.0019627300000000 ] - [ -0.0031061300000000, -0.0009986200000000, -0.0021008500000000 ] - [ 0.0030790200000000, 0.0007142300000000, -0.0020303800000000 ] - [ 0.0032081300000000, 0.0006743300000000, -0.0020392300000000 ] - [ 0.0030587800000000, -0.0006894700000000, 0.0017731300000000 ] - [ 0.0030487700000000, -0.0007823500000000, 0.0019008400000000 ] - [ 0.0031447900000000, -0.0007286500000000, -0.0019798800000000 ] - [ 0.0030074300000000, -0.0005431100000000, -0.0020893100000000 ] - [ 0.0030498600000000, 0.0009736700000000, 0.0024962200000000 ] - [ 0.0031323800000000, 0.0007339900000000, 0.0020532900000000 ] - [ -0.0030071700000000, -0.0007574100000000, 0.0016354500000000 ] - [ -0.0030798200000000, -0.0007952700000000, 0.0018664800000000 ] - [ -0.0031617800000000, 0.0009332900000000, -0.0020394500000000 ] - [ -0.0028960900000000, 0.0010132600000000, -0.0020340400000000 ] - [ -0.0059442400000000, 0.0018859500000000, -0.0062564000000000 ] - [ -0.0061223400000000, 0.0018580200000000, -0.0063617100000000 ] - [ -0.0059122100000000, -0.0016740900000000, 0.0063023000000000 ] - [ -0.0069584400000000, -0.0017257800000000, 0.0067151100000000 ] - [ 0.0058263900000000, 0.0015961100000000, 0.0062677700000000 ] - [ 0.0062201800000000, 0.0016781600000000, 0.0064054300000000 ] - [ 0.0061914900000000, -0.0018644100000000, -0.0064845800000000 ] - [ 0.0062022700000000, -0.0018751700000000, -0.0065061300000000 ] - [ 0.0062109800000000, -0.0018650800000000, 0.0064626500000000 ] - [ 0.0061563800000000, -0.0019284800000000, 0.0064404700000000 ] - [ 0.0057039000000000, 0.0030579300000000, -0.0055721600000000 ] - [ 0.0060278700000000, 0.0017909300000000, -0.0063170900000000 ] - [ -0.0061410300000000, -0.0019530000000000, -0.0068641000000000 ] - [ -0.0062084800000000, -0.0019428400000000, -0.0067744100000000 ] - [ -0.0061871000000000, 0.0019012300000000, 0.0064772500000000 ] - [ -0.0060360200000000, 0.0020482100000000, 0.0064352500000000 ] - [ 0.0009640300000000, 0.0048706700000000, -0.0012197500000000 ] - [ 0.0014808300000000, 0.0048553000000000, 0.0001202100000000 ] - [ 0.0008714400000000, -0.0055401300000000, 0.0001579000000000 ] - [ 0.0033022800000000, -0.0041606600000000, -0.0001505600000000 ] - [ -0.0013479200000000, 0.0049816000000000, -0.0000833800000000 ] - [ -0.0015108400000000, 0.0048283300000000, -0.0000791500000000 ] - [ -0.0016160600000000, -0.0050451000000000, 0.0002268100000000 ] - [ -0.0016370500000000, -0.0049650300000000, 0.0001708100000000 ] - [ -0.0016092200000000, -0.0049351400000000, -0.0001907300000000 ] - [ -0.0015476700000000, -0.0049877400000000, -0.0001948900000000 ] - [ -0.0009501300000000, 0.0042430100000000, -0.0009852200000000 ] - [ -0.0014027500000000, 0.0049534100000000, 0.0000537000000000 ] - [ 0.0017049600000000, -0.0051950600000000, 0.0004198300000000 ] - [ 0.0016717500000000, -0.0049483800000000, 0.0002445700000000 ] - [ 0.0015969200000000, 0.0048328700000000, -0.0000788600000000 ] - [ 0.0015801900000000, 0.0048831900000000, 0.0000784500000000 ] - [ 0.0000568000000000, -0.0033109500000000, 0.0024419100000000 ] - [ -0.0001898200000000, -0.0035007700000000, 0.0023382100000000 ] - [ -0.0007599100000000, 0.0030884600000000, -0.0013230400000000 ] - [ 0.0002932400000000, 0.0030705800000000, -0.0021988600000000 ] - [ -0.0000337600000000, -0.0006207800000000, -0.0010327900000000 ] - [ 0.0000584400000000, -0.0031177200000000, -0.0025383100000000 ] - [ -0.0000117500000000, 0.0033163900000000, 0.0026576300000000 ] - [ 0.0000525100000000, 0.0033444200000000, 0.0026815800000000 ] - [ -0.0000270600000000, 0.0033003100000000, -0.0025765500000000 ] - [ 0.0000145300000000, 0.0033093700000000, -0.0025402200000000 ] - [ 0.0010792300000000, -0.0018282300000000, 0.0017292800000000 ] - [ -0.0009546500000000, -0.0023837300000000, 0.0015244900000000 ] - [ -0.0000575300000000, 0.0033502900000000, 0.0028578100000000 ] - [ 0.0001492600000000, 0.0032303600000000, 0.0038057700000000 ] - [ 0.0000808900000000, -0.0036228300000000, -0.0025219600000000 ] - [ -0.0000586200000000, -0.0033507500000000, -0.0026153300000000 ] - [ -0.0021936900000000, 0.0001813100000000, -0.0090243600000000 ] - [ 0.0000098900000000, -0.0002330000000000, 0.0005648000000000 ] - [ -0.0001254700000000, 0.0005394000000000, -0.0010827500000000 ] - [ 0.0000715200000000, 0.0005288100000000, -0.0010822900000000 ] - [ 0.0000914900000000, -0.0001523300000000, -0.0009945300000000 ] - [ 0.0000902200000000, -0.0001665400000000, -0.0009802300000000 ] - [ 0.0000218200000000, 0.0002325600000000, 0.0015024100000000 ] - [ 0.0000829400000000, 0.0001797600000000, 0.0013535600000000 ] - [ -0.0000288900000000, 0.0000280200000000, -0.0011605100000000 ] - [ 0.0008631400000000, -0.0015602300000000, -0.0007122500000000 ] - [ 0.0000793500000000, -0.0002562900000000, 0.0009322700000000 ] - [ 0.0000987500000000, -0.0001449500000000, 0.0009340900000000 ] - [ -0.0000795100000000, 0.0001430300000000, 0.0012745900000000 ] - [ -0.0000564200000000, 0.0001615300000000, 0.0012022600000000 ] - [ 0.0004851300000000, -0.0003071400000000, -0.0000364500000000 ] - [ -0.0008881200000000, -0.0002031100000000, -0.0000352000000000 ] - [ 0.0021953400000000, 0.0032617800000000, 0.0015909700000000 ] - [ 0.0002203300000000, 0.0039775300000000, 0.0019672900000000 ] - [ 0.0008446300000000, -0.0030693000000000, -0.0028939900000000 ] - [ 0.0009623100000000, -0.0040018500000000, -0.0033707200000000 ] - [ -0.0009205800000000, 0.0043188100000000, -0.0033672800000000 ] - [ -0.0009674000000000, 0.0042609100000000, -0.0033616200000000 ] - [ -0.0009557100000000, -0.0041987200000000, 0.0036472900000000 ] - [ -0.0008899100000000, -0.0042759300000000, 0.0037722300000000 ] - [ -0.0011840100000000, -0.0048190400000000, -0.0030606500000000 ] - [ -0.0008269300000000, -0.0043049700000000, -0.0034570100000000 ] - [ -0.0009169900000000, 0.0042368700000000, 0.0032399900000000 ] - [ -0.0008958200000000, 0.0042983600000000, 0.0032119000000000 ] - [ 0.0009229300000000, -0.0041177300000000, 0.0037032000000000 ] - [ 0.0009799300000000, -0.0040841800000000, 0.0037877300000000 ] - [ 0.0008519000000000, 0.0028898700000000, -0.0012163600000000 ] - [ 0.0009843800000000, 0.0040316800000000, -0.0033045700000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000557100000000, -0.0009918000000000, -0.0065689100000000 ] - [ 0.0003282100000000, -0.0012197100000000, -0.0043541500000000 ] - [ 0.0006284800000000, 0.0012685600000000, 0.0042026600000000 ] - [ 0.0007348500000000, 0.0014700700000000, 0.0042880400000000 ] - [ -0.0005519300000000, -0.0012642200000000, 0.0039965400000000 ] - [ -0.0006767000000000, -0.0012265000000000, 0.0040739500000000 ] - [ -0.0006421000000000, 0.0009298000000000, -0.0036269300000000 ] - [ -0.0005512800000000, 0.0010366000000000, -0.0039038900000000 ] - [ -0.0009342500000000, 0.0009480900000000, 0.0043798200000000 ] - [ -0.0004377100000000, 0.0010269900000000, 0.0043804900000000 ] - [ -0.0006570900000000, -0.0012381600000000, -0.0041549900000000 ] - [ -0.0006337600000000, -0.0012205200000000, -0.0041335600000000 ] - [ 0.0005671200000000, 0.0013157800000000, -0.0039372600000000 ] - [ 0.0006869200000000, 0.0012577400000000, -0.0039984100000000 ] - [ 0.0011109100000000, -0.0011902900000000, 0.0040352600000000 ] - [ 0.0000871700000000, -0.0004755700000000, 0.0043345000000000 ] - [ 0.0075732200000000, -0.0096879700000000, -0.0005927400000000 ] - [ 0.0073786900000000, -0.0090156900000000, -0.0007115600000000 ] - [ 0.0075923500000000, 0.0089689400000000, -0.0006120600000000 ] - [ 0.0079978100000000, 0.0098665800000000, -0.0001243500000000 ] - [ -0.0075417100000000, -0.0095223900000000, 0.0006641700000000 ] - [ -0.0073953500000000, -0.0095948500000000, 0.0005559000000000 ] - [ -0.0075607200000000, 0.0096823000000000, -0.0003903400000000 ] - [ -0.0075443900000000, 0.0096629300000000, -0.0003470900000000 ] - [ -0.0075031700000000, 0.0095387800000000, 0.0002907700000000 ] - [ -0.0075130600000000, 0.0096329900000000, 0.0003348900000000 ] - [ -0.0073677000000000, -0.0095848700000000, -0.0006507100000000 ] - [ -0.0073154500000000, -0.0096211500000000, -0.0006608000000000 ] - [ 0.0076816600000000, 0.0096364400000000, -0.0002567500000000 ] - [ 0.0074391500000000, 0.0097503600000000, 0.0000850800000000 ] - [ 0.0076707200000000, -0.0097830900000000, 0.0006226500000000 ] - [ 0.0075238300000000, -0.0097546700000000, 0.0006010000000000 ] - [ 0.0000044700000000, 0.0066976100000000, 0.0005817900000000 ] - [ -0.0002774700000000, 0.0068849200000000, 0.0002963500000000 ] - [ 0.0000647400000000, -0.0067023000000000, -0.0016665600000000 ] - [ 0.0001150100000000, -0.0065447700000000, -0.0010774200000000 ] - [ -0.0000371800000000, 0.0064541700000000, -0.0008476400000000 ] - [ -0.0000484400000000, 0.0065542500000000, -0.0009241000000000 ] - [ -0.0000766600000000, -0.0064664800000000, 0.0011758900000000 ] - [ -0.0000881900000000, -0.0065885000000000, 0.0013221200000000 ] - [ 0.0001992600000000, -0.0072453900000000, -0.0016826200000000 ] - [ 0.0000188100000000, -0.0067464200000000, -0.0010943800000000 ] - [ -0.0000567900000000, 0.0066072200000000, 0.0008876200000000 ] - [ -0.0000610000000000, 0.0065975900000000, 0.0008473300000000 ] - [ 0.0000584500000000, -0.0065549200000000, 0.0011345800000000 ] - [ 0.0000570500000000, -0.0065092700000000, 0.0011854800000000 ] - [ 0.0001196400000000, 0.0064564300000000, -0.0003703400000000 ] - [ -0.0001683400000000, 0.0065694600000000, -0.0008211900000000 ] - [ -0.0033627100000000, 0.0025099600000000, -0.0000149800000000 ] - [ -0.0031116100000000, 0.0007576800000000, 0.0018903800000000 ] - [ -0.0031568200000000, -0.0007120100000000, -0.0019785400000000 ] - [ -0.0030108800000000, -0.0006102100000000, -0.0018444400000000 ] - [ 0.0030392500000000, 0.0008923100000000, -0.0019106500000000 ] - [ 0.0029104700000000, 0.0009322100000000, -0.0019008500000000 ] - [ 0.0030594000000000, -0.0009166700000000, 0.0021674000000000 ] - [ 0.0030693900000000, -0.0008238100000000, 0.0020399100000000 ] - [ 0.0029732800000000, -0.0008785600000000, -0.0019610400000000 ] - [ 0.0031107100000000, -0.0010651500000000, -0.0018508900000000 ] - [ 0.0030695800000000, 0.0006315700000000, 0.0014450800000000 ] - [ 0.0029859000000000, 0.0008720100000000, 0.0018885500000000 ] - [ -0.0031114200000000, -0.0008475700000000, 0.0023055700000000 ] - [ -0.0030380700000000, -0.0008106900000000, 0.0020737400000000 ] - [ -0.0029562100000000, 0.0006731900000000, -0.0019004900000000 ] - [ -0.0032210600000000, 0.0005940600000000, -0.0019060300000000 ] - [ -0.0063901500000000, 0.0018458100000000, -0.0066542800000000 ] - [ -0.0062145800000000, 0.0018737000000000, -0.0065498200000000 ] - [ -0.0064213100000000, -0.0020565800000000, 0.0066098600000000 ] - [ -0.0053949400000000, -0.0020033700000000, 0.0061169900000000 ] - [ 0.0065072100000000, 0.0021342700000000, 0.0066441500000000 ] - [ 0.0061153200000000, 0.0020526800000000, 0.0065072500000000 ] - [ 0.0061450600000000, -0.0018682400000000, -0.0064280100000000 ] - [ 0.0061342500000000, -0.0018576000000000, -0.0064063800000000 ] - [ 0.0061246000000000, -0.0018668200000000, 0.0064490300000000 ] - [ 0.0061790000000000, -0.0018036300000000, 0.0064713700000000 ] - [ 0.0066321300000000, 0.0006965800000000, -0.0073408100000000 ] - [ 0.0063068600000000, 0.0019406500000000, -0.0065940600000000 ] - [ -0.0061960100000000, -0.0017791700000000, -0.0060466100000000 ] - [ -0.0061274000000000, -0.0017893100000000, -0.0061377900000000 ] - [ -0.0061491100000000, 0.0018314800000000, 0.0064362600000000 ] - [ -0.0062990500000000, 0.0016853000000000, 0.0064785200000000 ] - [ 0.0021764700000000, 0.0049908500000000, 0.0014861900000000 ] - [ 0.0016652900000000, 0.0049975000000000, 0.0001491300000000 ] - [ 0.0022763300000000, -0.0043186000000000, -0.0004301000000000 ] - [ -0.0001738200000000, -0.0056924200000000, -0.0001000100000000 ] - [ -0.0017973600000000, 0.0048738700000000, -0.0001848900000000 ] - [ -0.0016345500000000, 0.0050268100000000, -0.0001910200000000 ] - [ -0.0015328300000000, -0.0048099200000000, 0.0000419500000000 ] - [ -0.0015120300000000, -0.0048904600000000, 0.0000981000000000 ] - [ -0.0015364700000000, -0.0049173800000000, -0.0000777000000000 ] - [ -0.0015974200000000, -0.0048648200000000, -0.0000724500000000 ] - [ -0.0022110400000000, 0.0056037500000000, 0.0012643200000000 ] - [ -0.0017445100000000, 0.0048993000000000, 0.0002142900000000 ] - [ 0.0014410700000000, -0.0046601800000000, -0.0001503400000000 ] - [ 0.0014738600000000, -0.0049071600000000, 0.0000240700000000 ] - [ 0.0015518000000000, 0.0050224300000000, -0.0001885700000000 ] - [ 0.0015695000000000, 0.0049717900000000, -0.0003456600000000 ] - [ -0.0000791300000000, -0.0032539800000000, 0.0026758200000000 ] - [ 0.0001696100000000, -0.0030620100000000, 0.0027774900000000 ] - [ 0.0007460700000000, 0.0034789200000000, -0.0038000300000000 ] - [ -0.0003158400000000, 0.0034943000000000, -0.0029171000000000 ] - [ 0.0000554300000000, -0.0059203300000000, -0.0040773600000000 ] - [ -0.0000361200000000, -0.0034466900000000, -0.0025791000000000 ] - [ 0.0000336600000000, 0.0032480700000000, 0.0024606500000000 ] - [ -0.0000316400000000, 0.0032201200000000, 0.0024374700000000 ] - [ 0.0000491500000000, 0.0032639200000000, -0.0025397300000000 ] - [ 0.0000074100000000, 0.0032551600000000, -0.0025765800000000 ] - [ -0.0010534500000000, -0.0047286400000000, 0.0033824000000000 ] - [ 0.0009757600000000, -0.0041759600000000, 0.0035811800000000 ] - [ 0.0000361200000000, 0.0032141900000000, 0.0022606900000000 ] - [ -0.0001726200000000, 0.0033357300000000, 0.0013063600000000 ] - [ -0.0001036900000000, -0.0029411900000000, -0.0025971400000000 ] - [ 0.0000371000000000, -0.0032148400000000, -0.0025025000000000 ] - [ 0.0019652700000000, -0.0005284800000000, 0.0109588600000000 ] - [ -0.0001728000000000, -0.0001139000000000, 0.0015445500000000 ] - [ -0.0000394600000000, -0.0001914600000000, -0.0010268000000000 ] - [ -0.0002329300000000, -0.0001808200000000, -0.0010263100000000 ] - [ 0.0000720700000000, -0.0001950700000000, -0.0011157000000000 ] - [ 0.0000736900000000, -0.0001808300000000, -0.0011303300000000 ] - [ 0.0001426900000000, 0.0001159000000000, 0.0006085500000000 ] - [ 0.0000805100000000, 0.0001681800000000, 0.0007574600000000 ] - [ 0.0001929000000000, 0.0003191800000000, -0.0009478200000000 ] - [ -0.0007044600000000, 0.0019171800000000, -0.0013896600000000 ] - [ 0.0000841300000000, -0.0000913200000000, 0.0011785100000000 ] - [ 0.0000656000000000, -0.0002024300000000, 0.0011765000000000 ] - [ -0.0000842600000000, 0.0002031600000000, 0.0008362700000000 ] - [ -0.0001073100000000, 0.0001855300000000, 0.0009087900000000 ] - [ -0.0006470700000000, -0.0000406100000000, -0.0020718600000000 ] - [ 0.0007205300000000, -0.0001445400000000, -0.0020706000000000 ] - [ -0.0003470300000000, 0.0050707900000000, 0.0052012600000000 ] - [ 0.0016392900000000, 0.0043619800000000, 0.0048229200000000 ] - [ 0.0010060400000000, -0.0052749100000000, -0.0039055700000000 ] - [ 0.0008883500000000, -0.0043342400000000, -0.0034308800000000 ] - [ -0.0009305800000000, 0.0040178100000000, -0.0034360000000000 ] - [ -0.0008836900000000, 0.0040753000000000, -0.0034412300000000 ] - [ -0.0008951400000000, -0.0041364000000000, 0.0031560000000000 ] - [ -0.0009611000000000, -0.0040585900000000, 0.0030312100000000 ] - [ -0.0006670600000000, -0.0035162100000000, -0.0037387600000000 ] - [ -0.0010246300000000, -0.0040305100000000, -0.0033436600000000 ] - [ -0.0009340700000000, 0.0040987300000000, 0.0035612400000000 ] - [ -0.0009535500000000, 0.0040314600000000, 0.0035897500000000 ] - [ 0.0009290700000000, -0.0042185600000000, 0.0031004300000000 ] - [ 0.0008708800000000, -0.0042523500000000, 0.0030158700000000 ] - [ 0.0010003200000000, 0.0054315600000000, -0.0055714000000000 ] - [ 0.0008668300000000, 0.0043031600000000, -0.0034979300000000 ]- atom: 129 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037017700000000, -0.0028963900000000, -0.0057882800000000 ] - [ -0.0000022500000000, -0.0012856900000000, -0.0042294100000000 ] - [ 0.0007867000000000, 0.0012751700000000, 0.0040726300000000 ] - [ 0.0004716800000000, 0.0011150600000000, 0.0039999400000000 ] - [ -0.0001934700000000, -0.0011239200000000, 0.0039623800000000 ] - [ -0.0010106300000000, -0.0013604500000000, 0.0042530600000000 ] - [ -0.0006416800000000, 0.0012191100000000, -0.0041130000000000 ] - [ -0.0006796100000000, 0.0012190100000000, -0.0040391300000000 ] - [ -0.0004738200000000, 0.0012288000000000, 0.0041034400000000 ] - [ -0.0007389900000000, 0.0012146200000000, 0.0040791900000000 ] - [ -0.0005960600000000, -0.0012541800000000, -0.0040095900000000 ] - [ -0.0008385700000000, -0.0009626300000000, -0.0041951100000000 ] - [ 0.0008038900000000, 0.0011748600000000, -0.0041636500000000 ] - [ 0.0004666000000000, 0.0012772300000000, -0.0040213200000000 ] - [ 0.0010619000000000, -0.0021253800000000, 0.0033888200000000 ] - [ 0.0000566300000000, -0.0009725900000000, 0.0042586700000000 ] - [ 0.0078055300000000, -0.0097246600000000, -0.0009042900000000 ] - [ 0.0072704500000000, -0.0098179200000000, -0.0005103500000000 ] - [ 0.0097995300000000, 0.0096293100000000, 0.0036732400000000 ] - [ 0.0070978100000000, 0.0096934800000000, 0.0005026700000000 ] - [ -0.0075749200000000, -0.0096354100000000, 0.0004659000000000 ] - [ -0.0074317700000000, -0.0096806200000000, 0.0003596900000000 ] - [ -0.0074453200000000, 0.0096703200000000, -0.0004021600000000 ] - [ -0.0075924400000000, 0.0096525500000000, -0.0004251300000000 ] - [ -0.0075692800000000, 0.0096648900000000, 0.0003943900000000 ] - [ -0.0074870800000000, 0.0096182000000000, 0.0004119000000000 ] - [ -0.0073971300000000, -0.0097051900000000, -0.0004319500000000 ] - [ -0.0076305500000000, -0.0096297500000000, -0.0004071600000000 ] - [ 0.0076083500000000, 0.0096005700000000, -0.0005746000000000 ] - [ 0.0073607500000000, 0.0096714000000000, -0.0001012800000000 ] - [ 0.0077855200000000, -0.0096673000000000, 0.0004461600000000 ] - [ 0.0073003500000000, -0.0096035800000000, 0.0003382700000000 ] - [ 0.0002295500000000, 0.0075873000000000, 0.0008086700000000 ] - [ -0.0004803000000000, 0.0066087000000000, 0.0008595200000000 ] - [ 0.0002950200000000, -0.0070201900000000, -0.0017415700000000 ] - [ -0.0000695600000000, -0.0064265500000000, -0.0007489200000000 ] - [ -0.0000276400000000, 0.0065062900000000, -0.0009198500000000 ] - [ -0.0000738300000000, 0.0066002500000000, -0.0010245100000000 ] - [ -0.0000213000000000, -0.0065776100000000, 0.0009761600000000 ] - [ -0.0000992200000000, -0.0065520300000000, 0.0010113900000000 ] - [ 0.0001159500000000, -0.0063807000000000, -0.0011074900000000 ] - [ -0.0001940600000000, -0.0067764200000000, -0.0008238000000000 ] - [ 0.0000377000000000, 0.0066269700000000, 0.0010609500000000 ] - [ -0.0001455300000000, 0.0065009300000000, 0.0009415800000000 ] - [ 0.0000081800000000, -0.0064098600000000, 0.0007490500000000 ] - [ 0.0000433700000000, -0.0065742800000000, 0.0010234800000000 ] - [ 0.0002797900000000, 0.0066400900000000, -0.0007207200000000 ] - [ -0.0000767200000000, 0.0064862900000000, -0.0011587300000000 ] - [ -0.0000265800000000, 0.0011510200000000, 0.0011604600000000 ] - [ -0.0036883100000000, 0.0010255100000000, 0.0021305800000000 ] - [ -0.0029463000000000, -0.0006667000000000, -0.0017668500000000 ] - [ -0.0031555600000000, -0.0008032000000000, -0.0020107400000000 ] - [ 0.0031353300000000, 0.0008021000000000, -0.0019575200000000 ] - [ 0.0029515700000000, 0.0008899300000000, -0.0019519900000000 ] - [ 0.0030850300000000, -0.0008127600000000, 0.0019805700000000 ] - [ 0.0030436100000000, -0.0008065400000000, 0.0019706900000000 ] - [ 0.0030939400000000, -0.0008252000000000, -0.0019198600000000 ] - [ 0.0030174200000000, -0.0008275100000000, -0.0020001600000000 ] - [ 0.0031254900000000, 0.0007260700000000, 0.0019817500000000 ] - [ 0.0030106000000000, 0.0007656300000000, 0.0020293600000000 ] - [ -0.0030235300000000, -0.0008048600000000, 0.0019427600000000 ] - [ -0.0030860100000000, -0.0008781000000000, 0.0020704400000000 ] - [ -0.0030696300000000, 0.0002542900000000, -0.0001183700000000 ] - [ -0.0033342100000000, 0.0007420600000000, -0.0019288200000000 ] - [ -0.0057438500000000, 0.0022111400000000, -0.0062716400000000 ] - [ -0.0067227200000000, 0.0021025300000000, -0.0066805400000000 ] - [ -0.0055975200000000, -0.0017377200000000, 0.0064912100000000 ] - [ -0.0064303600000000, -0.0018346800000000, 0.0062551200000000 ] - [ 0.0064609400000000, 0.0018717600000000, 0.0065051400000000 ] - [ 0.0059665200000000, 0.0018174800000000, 0.0064307800000000 ] - [ 0.0061647900000000, -0.0018703700000000, -0.0065234900000000 ] - [ 0.0061531600000000, -0.0018403700000000, -0.0064192700000000 ] - [ 0.0062792000000000, -0.0018742500000000, 0.0064142200000000 ] - [ 0.0060704600000000, -0.0018637000000000, 0.0064569900000000 ] - [ 0.0061004600000000, 0.0023455400000000, -0.0064934000000000 ] - [ 0.0061724400000000, 0.0015530500000000, -0.0064325700000000 ] - [ -0.0060555200000000, -0.0018621000000000, -0.0065088000000000 ] - [ -0.0062512800000000, -0.0018787800000000, -0.0064757800000000 ] - [ -0.0060862000000000, 0.0019171600000000, 0.0063901100000000 ] - [ -0.0063131800000000, 0.0017680600000000, 0.0065939400000000 ] - [ 0.0017787800000000, 0.0063725600000000, 0.0016343500000000 ] - [ 0.0023741700000000, 0.0044339200000000, 0.0003452600000000 ] - [ 0.0004457000000000, -0.0057253400000000, -0.0008442300000000 ] - [ 0.0018211600000000, -0.0047079900000000, -0.0001430200000000 ] - [ -0.0016996000000000, 0.0049112100000000, -0.0001434400000000 ] - [ -0.0015321600000000, 0.0050286300000000, -0.0000745000000000 ] - [ -0.0016265800000000, -0.0048925700000000, 0.0001226800000000 ] - [ -0.0015304300000000, -0.0049487000000000, 0.0001377600000000 ] - [ -0.0015842000000000, -0.0049255700000000, -0.0002003200000000 ] - [ -0.0015330600000000, -0.0049246400000000, -0.0000706600000000 ] - [ -0.0016775000000000, 0.0048733900000000, 0.0002092700000000 ] - [ -0.0014361600000000, 0.0049331400000000, 0.0000769400000000 ] - [ 0.0014925400000000, -0.0049032800000000, 0.0000800100000000 ] - [ 0.0016005600000000, -0.0049162300000000, 0.0001882300000000 ] - [ 0.0016683500000000, 0.0045306500000000, 0.0005017900000000 ] - [ 0.0016890700000000, 0.0049070000000000, -0.0002580000000000 ] - [ -0.0001613500000000, -0.0044361100000000, 0.0029438500000000 ] - [ 0.0006101500000000, -0.0025336800000000, 0.0023013900000000 ] - [ -0.0002452700000000, 0.0031532700000000, -0.0024371800000000 ] - [ 0.0001244800000000, 0.0032762400000000, -0.0025766500000000 ] - [ 0.0005500600000000, -0.0041220700000000, -0.0030194200000000 ] - [ 0.0005772800000000, -0.0024698400000000, -0.0022464700000000 ] - [ -0.0000971200000000, 0.0032655000000000, 0.0025948000000000 ] - [ 0.0001238500000000, 0.0032873900000000, 0.0025648500000000 ] - [ 0.0000400500000000, 0.0033461100000000, -0.0023944000000000 ] - [ 0.0000011900000000, 0.0032178300000000, -0.0026395400000000 ] - [ -0.0016839300000000, -0.0032928600000000, 0.0028134200000000 ] - [ 0.0004454800000000, -0.0033216500000000, 0.0025338500000000 ] - [ -0.0000715900000000, 0.0033365000000000, 0.0025485600000000 ] - [ 0.0000512200000000, 0.0032311100000000, 0.0025934900000000 ] - [ -0.0004673600000000, -0.0028519600000000, -0.0031203300000000 ] - [ 0.0002428500000000, -0.0034283900000000, -0.0024115500000000 ] - [ 0.0022329300000000, -0.0020393200000000, 0.0023193800000000 ] - [ 0.0016675900000000, 0.0008812900000000, 0.0003410500000000 ] - [ -0.0009195500000000, 0.0000678800000000, -0.0009740300000000 ] - [ 0.0003325700000000, 0.0002767700000000, -0.0010927200000000 ] - [ 0.0000237200000000, -0.0002981600000000, -0.0010495800000000 ] - [ 0.0001317700000000, -0.0001226400000000, -0.0010965700000000 ] - [ -0.0000104400000000, 0.0001411500000000, 0.0010192300000000 ] - [ 0.0001705900000000, 0.0002085700000000, 0.0010852100000000 ] - [ 0.0001096000000000, 0.0004199800000000, -0.0013120900000000 ] - [ 0.0001701800000000, 0.0000641200000000, -0.0009565600000000 ] - [ -0.0000424600000000, 0.0001862200000000, 0.0010262000000000 ] - [ 0.0002277700000000, -0.0003203700000000, 0.0010461400000000 ] - [ -0.0001377100000000, 0.0001828600000000, 0.0010517700000000 ] - [ -0.0000096600000000, 0.0001466800000000, 0.0011088800000000 ] - [ -0.0012580400000000, 0.0001386400000000, -0.0009818700000000 ] - [ 0.0002846800000000, -0.0002421700000000, -0.0011129300000000 ] - [ -0.0111801400000000, 0.0058949600000000, 0.0013429600000000 ] - [ 0.0017927900000000, 0.0042505300000000, 0.0033119700000000 ] - [ 0.0011300400000000, -0.0041355000000000, -0.0028129800000000 ] - [ 0.0011277900000000, -0.0041591400000000, -0.0042006100000000 ] - [ -0.0010370600000000, 0.0041507900000000, -0.0034249900000000 ] - [ -0.0007695900000000, 0.0041998600000000, -0.0033816100000000 ] - [ -0.0009568100000000, -0.0041716300000000, 0.0034066300000000 ] - [ -0.0008882300000000, -0.0041698700000000, 0.0033909500000000 ] - [ -0.0010229200000000, -0.0041934500000000, -0.0033514500000000 ] - [ -0.0008308800000000, -0.0041177600000000, -0.0034622800000000 ] - [ -0.0010426600000000, 0.0041799200000000, 0.0033809200000000 ] - [ -0.0008327000000000, 0.0041357800000000, 0.0034217300000000 ] - [ 0.0007818700000000, -0.0041288700000000, 0.0034874900000000 ] - [ 0.0010775700000000, -0.0041576600000000, 0.0034028700000000 ] - [ 0.0015956900000000, 0.0040575500000000, -0.0050661400000000 ] - [ 0.0015956200000000, 0.0038948400000000, -0.0024012300000000 ]- atom: 129 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0024956800000000, 0.0006015100000000, -0.0023094200000000 ] - [ 0.0012733000000000, -0.0011125100000000, -0.0039442300000000 ] - [ 0.0004862700000000, 0.0011215700000000, 0.0040987100000000 ] - [ 0.0007991700000000, 0.0012807800000000, 0.0041709800000000 ] - [ -0.0010773000000000, -0.0012715800000000, 0.0042081600000000 ] - [ -0.0002589000000000, -0.0010350500000000, 0.0039165300000000 ] - [ -0.0006307700000000, 0.0011787000000000, -0.0040583400000000 ] - [ -0.0005905000000000, 0.0011776400000000, -0.0041327000000000 ] - [ -0.0007969700000000, 0.0011689100000000, 0.0040667400000000 ] - [ -0.0005317100000000, 0.0011826600000000, 0.0040918000000000 ] - [ -0.0006772100000000, -0.0011421500000000, -0.0041623200000000 ] - [ -0.0004314800000000, -0.0014333500000000, -0.0039764300000000 ] - [ 0.0004670500000000, 0.0012213400000000, -0.0040066100000000 ] - [ 0.0008059400000000, 0.0011199400000000, -0.0041487700000000 ] - [ 0.0002367400000000, -0.0002462600000000, 0.0048037900000000 ] - [ 0.0012145700000000, -0.0014279700000000, 0.0039095600000000 ] - [ 0.0072680400000000, -0.0096134200000000, 0.0000453700000000 ] - [ 0.0077628200000000, -0.0094923900000000, -0.0003138800000000 ] - [ 0.0052169700000000, 0.0096841700000000, -0.0029277400000000 ] - [ 0.0079360100000000, 0.0096191300000000, 0.0003236300000000 ] - [ -0.0074557700000000, -0.0096737000000000, 0.0003612400000000 ] - [ -0.0075997900000000, -0.0096305500000000, 0.0004657900000000 ] - [ -0.0075907300000000, 0.0096426000000000, -0.0004222000000000 ] - [ -0.0074415000000000, 0.0096594700000000, -0.0003999900000000 ] - [ -0.0074637200000000, 0.0096462600000000, 0.0004309600000000 ] - [ -0.0075463500000000, 0.0096943500000000, 0.0004131100000000 ] - [ -0.0076383900000000, -0.0096068900000000, -0.0003929300000000 ] - [ -0.0074032400000000, -0.0096821400000000, -0.0004175900000000 ] - [ 0.0074292300000000, 0.0097121200000000, -0.0002508500000000 ] - [ 0.0076746800000000, 0.0096407100000000, -0.0007253800000000 ] - [ 0.0072461000000000, -0.0096430300000000, 0.0003777600000000 ] - [ 0.0077324800000000, -0.0097069400000000, 0.0004873800000000 ] - [ -0.0001186900000000, 0.0055461500000000, 0.0011602100000000 ] - [ 0.0005962900000000, 0.0065113900000000, 0.0011232700000000 ] - [ -0.0001837000000000, -0.0060972000000000, -0.0002329100000000 ] - [ 0.0001821600000000, -0.0066941000000000, -0.0012298700000000 ] - [ -0.0000843900000000, 0.0066145800000000, -0.0010611800000000 ] - [ -0.0000378100000000, 0.0065220300000000, -0.0009582200000000 ] - [ -0.0000902200000000, -0.0065451600000000, 0.0010073600000000 ] - [ -0.0000126600000000, -0.0065723700000000, 0.0009733300000000 ] - [ -0.0002292300000000, -0.0067424500000000, -0.0008726400000000 ] - [ 0.0000829100000000, -0.0063482300000000, -0.0011562400000000 ] - [ -0.0001491600000000, 0.0064952000000000, 0.0009210000000000 ] - [ 0.0000340800000000, 0.0066229900000000, 0.0010419400000000 ] - [ 0.0001046700000000, -0.0067179900000000, 0.0012393500000000 ] - [ 0.0000691000000000, -0.0065486600000000, 0.0009597200000000 ] - [ -0.0001683200000000, 0.0064796700000000, -0.0012617600000000 ] - [ 0.0001897200000000, 0.0066349400000000, -0.0008225000000000 ] - [ -0.0062760500000000, 0.0003904100000000, 0.0028204200000000 ] - [ -0.0024346200000000, 0.0005848300000000, 0.0018101300000000 ] - [ -0.0031708500000000, -0.0009432200000000, -0.0021757400000000 ] - [ -0.0029631500000000, -0.0008028600000000, -0.0019288800000000 ] - [ 0.0029835300000000, 0.0008066500000000, -0.0019845700000000 ] - [ 0.0031661200000000, 0.0007210700000000, -0.0019915000000000 ] - [ 0.0030335000000000, -0.0007926500000000, 0.0019585400000000 ] - [ 0.0030752300000000, -0.0008004400000000, 0.0019701600000000 ] - [ 0.0030244200000000, -0.0007809500000000, -0.0020203300000000 ] - [ 0.0031013100000000, -0.0007805100000000, -0.0019406400000000 ] - [ 0.0029928200000000, 0.0008805600000000, 0.0019579800000000 ] - [ 0.0031082400000000, 0.0008411700000000, 0.0019109800000000 ] - [ -0.0030947700000000, -0.0008023300000000, 0.0019972100000000 ] - [ -0.0030316300000000, -0.0007287300000000, 0.0018692100000000 ] - [ -0.0030713900000000, 0.0013537000000000, -0.0038337200000000 ] - [ -0.0027833100000000, 0.0008664100000000, -0.0020148000000000 ] - [ -0.0065993100000000, 0.0015044100000000, -0.0066417100000000 ] - [ -0.0056131000000000, 0.0016300500000000, -0.0062314700000000 ] - [ -0.0067349300000000, -0.0019939000000000, 0.0064206200000000 ] - [ -0.0059063900000000, -0.0018983100000000, 0.0066599000000000 ] - [ 0.0058741100000000, 0.0018599600000000, 0.0064069500000000 ] - [ 0.0063662400000000, 0.0019129200000000, 0.0064795500000000 ] - [ 0.0061730100000000, -0.0018624700000000, -0.0063893700000000 ] - [ 0.0061831900000000, -0.0018919100000000, -0.0064931200000000 ] - [ 0.0060569000000000, -0.0018575500000000, 0.0064980600000000 ] - [ 0.0062645900000000, -0.0018670000000000, 0.0064545900000000 ] - [ 0.0062361400000000, 0.0013827400000000, -0.0064206600000000 ] - [ 0.0061653800000000, 0.0021763100000000, -0.0064802400000000 ] - [ -0.0062807800000000, -0.0018699300000000, -0.0064041400000000 ] - [ -0.0060847400000000, -0.0018533400000000, -0.0064369400000000 ] - [ -0.0062463200000000, 0.0018138400000000, 0.0065205700000000 ] - [ -0.0060203100000000, 0.0019639700000000, 0.0063168800000000 ] - [ 0.0013705300000000, 0.0034642300000000, -0.0013807400000000 ] - [ 0.0007737500000000, 0.0054147000000000, -0.0000833600000000 ] - [ 0.0026968000000000, -0.0041240400000000, 0.0005923600000000 ] - [ 0.0013291800000000, -0.0051448400000000, -0.0001265800000000 ] - [ -0.0014465500000000, 0.0049431700000000, -0.0001262400000000 ] - [ -0.0016142700000000, 0.0048255100000000, -0.0001956800000000 ] - [ -0.0015215200000000, -0.0049625000000000, 0.0001464200000000 ] - [ -0.0016183700000000, -0.0049064500000000, 0.0001318200000000 ] - [ -0.0015614300000000, -0.0049269200000000, -0.0000696600000000 ] - [ -0.0016117600000000, -0.0049289400000000, -0.0001993500000000 ] - [ -0.0014693400000000, 0.0049798400000000, 0.0000582900000000 ] - [ -0.0017118500000000, 0.0049202700000000, 0.0001923000000000 ] - [ 0.0016543000000000, -0.0049508500000000, 0.0001895100000000 ] - [ 0.0015444400000000, -0.0049390100000000, 0.0000805700000000 ] - [ 0.0014838700000000, 0.0053331500000000, -0.0007784900000000 ] - [ 0.0014595800000000, 0.0049467300000000, -0.0000109900000000 ] - [ 0.0001348200000000, -0.0021293500000000, 0.0021775000000000 ] - [ -0.0006337800000000, -0.0040345700000000, 0.0028182300000000 ] - [ 0.0002258200000000, 0.0034070800000000, -0.0026776700000000 ] - [ -0.0001468800000000, 0.0032878300000000, -0.0025419900000000 ] - [ -0.0005232900000000, -0.0024443400000000, -0.0020991100000000 ] - [ -0.0005551100000000, -0.0040931400000000, -0.0028697100000000 ] - [ 0.0001199800000000, 0.0032983500000000, 0.0025216600000000 ] - [ -0.0001015900000000, 0.0032763900000000, 0.0025524900000000 ] - [ -0.0000176200000000, 0.0032177200000000, -0.0027249100000000 ] - [ 0.0000202500000000, 0.0033456300000000, -0.0024792100000000 ] - [ 0.0017026600000000, -0.0032776900000000, 0.0022994900000000 ] - [ -0.0004229500000000, -0.0032402300000000, 0.0025845000000000 ] - [ 0.0000493500000000, 0.0032266800000000, 0.0025699400000000 ] - [ -0.0000722900000000, 0.0033330000000000, 0.0025236200000000 ] - [ 0.0004518100000000, -0.0037117500000000, -0.0019963600000000 ] - [ -0.0002652300000000, -0.0031365500000000, -0.0027045700000000 ] - [ -0.0024135600000000, 0.0017146200000000, -0.0002222500000000 ] - [ -0.0018244000000000, -0.0012152500000000, 0.0017601500000000 ] - [ 0.0007550900000000, 0.0002824700000000, -0.0011357300000000 ] - [ -0.0004960800000000, 0.0000702400000000, -0.0010190200000000 ] - [ 0.0001402000000000, -0.0000484000000000, -0.0010597000000000 ] - [ 0.0000329800000000, -0.0002260100000000, -0.0010130000000000 ] - [ 0.0001752800000000, 0.0002063300000000, 0.0010907100000000 ] - [ -0.0000062700000000, 0.0001391900000000, 0.0010248600000000 ] - [ 0.0000518200000000, -0.0000765500000000, -0.0007952200000000 ] - [ -0.0000054700000000, 0.0002842400000000, -0.0011543900000000 ] - [ 0.0002081700000000, -0.0005324300000000, 0.0010842700000000 ] - [ -0.0000639000000000, -0.0000286700000000, 0.0010637900000000 ] - [ -0.0000245500000000, 0.0001654000000000, 0.0010582800000000 ] - [ -0.0001558200000000, 0.0002008100000000, 0.0010001900000000 ] - [ 0.0010930900000000, -0.0004910200000000, -0.0011305600000000 ] - [ -0.0004488000000000, -0.0001048400000000, -0.0009956400000000 ] - [ 0.0132291300000000, 0.0023968500000000, 0.0054824200000000 ] - [ 0.0000580100000000, 0.0040852900000000, 0.0034905500000000 ] - [ 0.0007244300000000, -0.0041962300000000, -0.0039913400000000 ] - [ 0.0007221200000000, -0.0041743800000000, -0.0026060700000000 ] - [ -0.0008134100000000, 0.0041832400000000, -0.0033773200000000 ] - [ -0.0010810600000000, 0.0041343800000000, -0.0034206300000000 ] - [ -0.0008938500000000, -0.0041634400000000, 0.0033960100000000 ] - [ -0.0009618700000000, -0.0041652200000000, 0.0034113600000000 ] - [ -0.0008270000000000, -0.0041416500000000, -0.0034512500000000 ] - [ -0.0010200700000000, -0.0042169900000000, -0.0033409500000000 ] - [ -0.0008081100000000, 0.0041547100000000, 0.0034213500000000 ] - [ -0.0010171400000000, 0.0041984600000000, 0.0033812200000000 ] - [ 0.0010701200000000, -0.0042058700000000, 0.0033142600000000 ] - [ 0.0007736000000000, -0.0041769600000000, 0.0033998000000000 ] - [ 0.0002534100000000, 0.0042823300000000, -0.0017230000000000 ] - [ 0.0002534300000000, 0.0044385500000000, -0.0043941100000000 ]- atom: 129 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012323800000000, 0.0016151500000000, -0.0025853300000000 ] - [ 0.0002857700000000, -0.0009385100000000, -0.0042093800000000 ] - [ 0.0007219500000000, 0.0012142900000000, 0.0039187100000000 ] - [ 0.0005998700000000, 0.0012117800000000, 0.0040191300000000 ] - [ -0.0006589300000000, -0.0018541800000000, 0.0043721800000000 ] - [ -0.0007198300000000, -0.0015360100000000, 0.0042141100000000 ] - [ -0.0005643900000000, 0.0011448800000000, -0.0040351000000000 ] - [ -0.0007243000000000, 0.0011912400000000, -0.0039412000000000 ] - [ -0.0005554000000000, 0.0011699800000000, 0.0041967700000000 ] - [ -0.0006443200000000, 0.0011639200000000, 0.0041267600000000 ] - [ -0.0008909000000000, -0.0016853300000000, -0.0040591900000000 ] - [ -0.0001514300000000, -0.0019736400000000, -0.0038558000000000 ] - [ 0.0006178800000000, 0.0012317900000000, -0.0042752900000000 ] - [ 0.0006927600000000, 0.0011549700000000, -0.0041500600000000 ] - [ 0.0002436500000000, -0.0005069700000000, 0.0034556200000000 ] - [ 0.0010151200000000, -0.0008843000000000, 0.0039476900000000 ] - [ 0.0077530300000000, -0.0094278400000000, -0.0002391600000000 ] - [ 0.0070002300000000, -0.0092986600000000, -0.0006903400000000 ] - [ 0.0074885000000000, 0.0101204400000000, -0.0001578300000000 ] - [ 0.0074481000000000, 0.0098330400000000, 0.0004686300000000 ] - [ -0.0075361900000000, -0.0097829400000000, 0.0002964700000000 ] - [ -0.0075994800000000, -0.0097762900000000, 0.0002999000000000 ] - [ -0.0074874400000000, 0.0095893200000000, -0.0004552400000000 ] - [ -0.0074889700000000, 0.0096092600000000, -0.0004216400000000 ] - [ -0.0075740400000000, 0.0095597800000000, 0.0003805000000000 ] - [ -0.0074774800000000, 0.0095182400000000, 0.0004419700000000 ] - [ -0.0074253600000000, -0.0099850000000000, -0.0002558700000000 ] - [ -0.0076892100000000, -0.0097942500000000, -0.0003219900000000 ] - [ 0.0075219900000000, 0.0097720200000000, -0.0003894600000000 ] - [ 0.0075223000000000, 0.0096900400000000, -0.0003767500000000 ] - [ 0.0075108300000000, -0.0094988500000000, 0.0006525500000000 ] - [ 0.0074383300000000, -0.0095556300000000, 0.0004465700000000 ] - [ 0.0004098100000000, 0.0123485000000000, -0.0016328500000000 ] - [ 0.0003184700000000, 0.0066439000000000, 0.0010944700000000 ] - [ 0.0000474700000000, -0.0066231300000000, -0.0013229000000000 ] - [ 0.0000962700000000, -0.0065099300000000, -0.0010670100000000 ] - [ -0.0000511400000000, 0.0062846600000000, -0.0008089000000000 ] - [ -0.0000195700000000, 0.0064343300000000, -0.0009291200000000 ] - [ -0.0000595200000000, -0.0066617400000000, 0.0009566900000000 ] - [ -0.0000349100000000, -0.0065935300000000, 0.0009467500000000 ] - [ 0.0001531800000000, -0.0068284600000000, -0.0008924200000000 ] - [ -0.0001564600000000, -0.0066968100000000, -0.0009303100000000 ] - [ 0.0000231900000000, 0.0061281800000000, 0.0007363400000000 ] - [ -0.0000724300000000, 0.0063703800000000, 0.0009302400000000 ] - [ 0.0000570100000000, -0.0066945100000000, 0.0013520000000000 ] - [ 0.0000521200000000, -0.0065579700000000, 0.0010023500000000 ] - [ 0.0001699300000000, 0.0068886800000000, -0.0012312300000000 ] - [ 0.0000353500000000, 0.0068134000000000, -0.0011054400000000 ] - [ -0.0030513500000000, 0.0011707100000000, 0.0018474600000000 ] - [ -0.0028274800000000, 0.0012237900000000, 0.0018400500000000 ] - [ -0.0031219000000000, 0.0000580000000000, -0.0014188300000000 ] - [ -0.0031127900000000, -0.0006731800000000, -0.0019687700000000 ] - [ 0.0030713100000000, 0.0004728400000000, -0.0020931500000000 ] - [ 0.0032003600000000, 0.0005409300000000, -0.0019589700000000 ] - [ 0.0030438300000000, -0.0009948300000000, 0.0020324600000000 ] - [ 0.0030362400000000, -0.0009086700000000, 0.0019954800000000 ] - [ 0.0030596400000000, -0.0011529800000000, -0.0019953100000000 ] - [ 0.0030161800000000, -0.0009361700000000, -0.0019841600000000 ] - [ 0.0031821800000000, 0.0002759900000000, 0.0021073400000000 ] - [ 0.0030817700000000, 0.0005686600000000, 0.0019828400000000 ] - [ -0.0030707100000000, -0.0006101200000000, 0.0018879500000000 ] - [ -0.0030985500000000, -0.0006071400000000, 0.0018738800000000 ] - [ -0.0036420700000000, 0.0016911200000000, -0.0051363400000000 ] - [ -0.0030146200000000, 0.0009603300000000, -0.0019071800000000 ] - [ -0.0069905600000000, 0.0019896900000000, -0.0063995700000000 ] - [ -0.0059351000000000, 0.0017347700000000, -0.0063304800000000 ] - [ -0.0060244700000000, -0.0017326700000000, 0.0065524000000000 ] - [ -0.0060566900000000, -0.0017892800000000, 0.0065364700000000 ] - [ 0.0060270300000000, 0.0017338100000000, 0.0060106000000000 ] - [ 0.0060530000000000, 0.0017819400000000, 0.0063667400000000 ] - [ 0.0061770000000000, -0.0019113900000000, -0.0065285500000000 ] - [ 0.0062304900000000, -0.0019324000000000, -0.0064837600000000 ] - [ 0.0062353500000000, -0.0020211800000000, 0.0064353400000000 ] - [ 0.0062003400000000, -0.0019421200000000, 0.0064575900000000 ] - [ 0.0062351400000000, 0.0017219300000000, -0.0063160400000000 ] - [ 0.0057615800000000, 0.0016098000000000, -0.0063492300000000 ] - [ -0.0060778300000000, -0.0018264700000000, -0.0064871900000000 ] - [ -0.0061230900000000, -0.0018232700000000, -0.0064251000000000 ] - [ -0.0061643800000000, 0.0019200100000000, 0.0067034800000000 ] - [ -0.0062754800000000, 0.0019659500000000, 0.0065968600000000 ] - [ 0.0031728700000000, 0.0050385900000000, 0.0011279700000000 ] - [ 0.0011451200000000, 0.0052637400000000, -0.0002870600000000 ] - [ 0.0012523200000000, -0.0067289500000000, -0.0018045200000000 ] - [ 0.0014485300000000, -0.0049615500000000, -0.0002215600000000 ] - [ -0.0013584300000000, 0.0049651000000000, -0.0001377700000000 ] - [ -0.0014535300000000, 0.0049706800000000, -0.0002196200000000 ] - [ -0.0016747500000000, -0.0047809000000000, 0.0000185400000000 ] - [ -0.0016406000000000, -0.0048616100000000, 0.0000908000000000 ] - [ -0.0016781800000000, -0.0046958800000000, 0.0000661600000000 ] - [ -0.0016389100000000, -0.0048925200000000, -0.0000683400000000 ] - [ -0.0015147600000000, 0.0050308200000000, 0.0002781600000000 ] - [ -0.0013011400000000, 0.0050744400000000, 0.0000715900000000 ] - [ 0.0015205600000000, -0.0051426200000000, 0.0002139300000000 ] - [ 0.0014626200000000, -0.0050301500000000, 0.0002116500000000 ] - [ 0.0017394400000000, 0.0056983300000000, -0.0008057400000000 ] - [ 0.0016738400000000, 0.0048707100000000, -0.0001462000000000 ] - [ -0.0011815300000000, -0.0017322900000000, 0.0019175900000000 ] - [ 0.0003722400000000, -0.0028591900000000, 0.0022866300000000 ] - [ -0.0002240000000000, 0.0032440300000000, -0.0027657800000000 ] - [ 0.0001113500000000, 0.0031758800000000, -0.0026173500000000 ] - [ -0.0010072900000000, -0.0022051100000000, -0.0019368400000000 ] - [ 0.0006861100000000, -0.0025344300000000, -0.0021542600000000 ] - [ 0.0000266100000000, 0.0033711200000000, 0.0025744500000000 ] - [ 0.0000255000000000, 0.0033818500000000, 0.0025922100000000 ] - [ 0.0000905000000000, 0.0034189100000000, -0.0024149200000000 ] - [ -0.0000033000000000, 0.0034091500000000, -0.0025088000000000 ] - [ 0.0003261800000000, 0.0001321700000000, 0.0029410800000000 ] - [ 0.0000011700000000, -0.0031761500000000, 0.0025268800000000 ] - [ 0.0000284900000000, 0.0032273700000000, 0.0023840700000000 ] - [ -0.0000291800000000, 0.0031986900000000, 0.0025516100000000 ] - [ 0.0004697700000000, -0.0023978700000000, -0.0036566300000000 ] - [ -0.0001086800000000, -0.0033150600000000, -0.0027159900000000 ] - [ -0.0017492100000000, -0.0008377200000000, 0.0001488100000000 ] - [ 0.0016689500000000, -0.0009747600000000, 0.0008634200000000 ] - [ -0.0002005900000000, 0.0002014000000000, 0.0000442900000000 ] - [ -0.0000501000000000, 0.0001924000000000, -0.0008891200000000 ] - [ 0.0000300800000000, 0.0001701400000000, -0.0012045300000000 ] - [ 0.0001497000000000, 0.0000121600000000, -0.0011476700000000 ] - [ 0.0000286100000000, 0.0002705500000000, 0.0011641400000000 ] - [ 0.0000963500000000, 0.0002025800000000, 0.0010863200000000 ] - [ 0.0003508400000000, 0.0008903800000000, -0.0017071400000000 ] - [ -0.0000353100000000, 0.0002596400000000, -0.0011926800000000 ] - [ 0.0002854700000000, 0.0011162700000000, 0.0011879500000000 ] - [ 0.0000509400000000, 0.0001245000000000, 0.0011238500000000 ] - [ -0.0000267600000000, 0.0001362400000000, 0.0010047300000000 ] - [ -0.0001994200000000, 0.0001167200000000, 0.0009707300000000 ] - [ 0.0001211800000000, -0.0010774800000000, 0.0002174000000000 ] - [ -0.0000960600000000, -0.0003452900000000, -0.0009191900000000 ] - [ 0.0026961300000000, -0.0106699600000000, 0.0094036100000000 ] - [ 0.0010084500000000, 0.0036281500000000, 0.0033330100000000 ] - [ 0.0009202400000000, -0.0044751300000000, -0.0030132000000000 ] - [ 0.0008949600000000, -0.0044770000000000, -0.0028352400000000 ] - [ -0.0009100600000000, 0.0046670800000000, -0.0034685500000000 ] - [ -0.0009582700000000, 0.0044942200000000, -0.0034666700000000 ] - [ -0.0009299100000000, -0.0039948000000000, 0.0034434200000000 ] - [ -0.0009281700000000, -0.0040344600000000, 0.0034582700000000 ] - [ -0.0009518500000000, -0.0038762800000000, -0.0035718000000000 ] - [ -0.0008763400000000, -0.0039780100000000, -0.0034986300000000 ] - [ -0.0009379200000000, 0.0047799400000000, 0.0034168900000000 ] - [ -0.0008951100000000, 0.0045675500000000, 0.0034145100000000 ] - [ 0.0008877000000000, -0.0044692300000000, 0.0031452900000000 ] - [ 0.0009164200000000, -0.0042810000000000, 0.0034029400000000 ] - [ 0.0006545100000000, 0.0029539800000000, -0.0034854200000000 ] - [ 0.0008121700000000, 0.0029538200000000, -0.0031825900000000 ]- atom: 129 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023923100000000, -0.0038883700000000, -0.0054904500000000 ] - [ 0.0009846400000000, -0.0014569000000000, -0.0039617700000000 ] - [ 0.0005489800000000, 0.0011816600000000, 0.0042536500000000 ] - [ 0.0006706200000000, 0.0011822700000000, 0.0041512000000000 ] - [ -0.0006121100000000, -0.0005402900000000, 0.0037958300000000 ] - [ -0.0005513400000000, -0.0008615500000000, 0.0039568000000000 ] - [ -0.0007075100000000, 0.0012527800000000, -0.0041360800000000 ] - [ -0.0005468200000000, 0.0012053100000000, -0.0042297400000000 ] - [ -0.0007150200000000, 0.0012278400000000, 0.0039741600000000 ] - [ -0.0006267600000000, 0.0012327600000000, 0.0040445000000000 ] - [ -0.0003781900000000, -0.0007108600000000, -0.0041126700000000 ] - [ -0.0011242800000000, -0.0004175300000000, -0.0043182500000000 ] - [ 0.0006534600000000, 0.0011637800000000, -0.0038946600000000 ] - [ 0.0005791000000000, 0.0012406200000000, -0.0040205100000000 ] - [ 0.0010580900000000, -0.0018469100000000, 0.0047421900000000 ] - [ 0.0002572100000000, -0.0015117300000000, 0.0042229600000000 ] - [ 0.0073017600000000, -0.0098955300000000, -0.0005992000000000 ] - [ 0.0080396300000000, -0.0100158600000000, -0.0001314500000000 ] - [ 0.0075469000000000, 0.0091929200000000, 0.0009718700000000 ] - [ 0.0075857500000000, 0.0094793200000000, 0.0003564400000000 ] - [ -0.0074960900000000, -0.0095274300000000, 0.0005294900000000 ] - [ -0.0074345500000000, -0.0095355000000000, 0.0005251300000000 ] - [ -0.0075477600000000, 0.0097231200000000, -0.0003694900000000 ] - [ -0.0075455800000000, 0.0097029400000000, -0.0004034100000000 ] - [ -0.0074583500000000, 0.0097521800000000, 0.0004451100000000 ] - [ -0.0075567700000000, 0.0097935900000000, 0.0003832000000000 ] - [ -0.0076091300000000, -0.0093270500000000, -0.0005673700000000 ] - [ -0.0073453500000000, -0.0095180300000000, -0.0005021500000000 ] - [ 0.0075130500000000, 0.0095403800000000, -0.0004351400000000 ] - [ 0.0075122100000000, 0.0096219800000000, -0.0004480300000000 ] - [ 0.0075210600000000, -0.0098119000000000, 0.0001714100000000 ] - [ 0.0075961300000000, -0.0097564300000000, 0.0003780500000000 ] - [ -0.0002462100000000, 0.0009618800000000, 0.0034635600000000 ] - [ -0.0002059800000000, 0.0064783700000000, 0.0008872300000000 ] - [ 0.0000655700000000, -0.0065022200000000, -0.0006590300000000 ] - [ 0.0000165700000000, -0.0066126700000000, -0.0009140200000000 ] - [ -0.0000613800000000, 0.0068371800000000, -0.0011739300000000 ] - [ -0.0000930800000000, 0.0066872200000000, -0.0010527800000000 ] - [ -0.0000528100000000, -0.0064605300000000, 0.0010250200000000 ] - [ -0.0000776000000000, -0.0065289200000000, 0.0010356400000000 ] - [ -0.0002647600000000, -0.0062940100000000, -0.0010878200000000 ] - [ 0.0000440000000000, -0.0064251200000000, -0.0010513400000000 ] - [ -0.0001360800000000, 0.0069958700000000, 0.0012480200000000 ] - [ -0.0000397600000000, 0.0067517600000000, 0.0010517200000000 ] - [ 0.0000552500000000, -0.0064352800000000, 0.0006382700000000 ] - [ 0.0000603300000000, -0.0065644000000000, 0.0009797100000000 ] - [ -0.0000568400000000, 0.0062338100000000, -0.0007508600000000 ] - [ 0.0000772600000000, 0.0063097000000000, -0.0008763100000000 ] - [ -0.0030925100000000, 0.0004260000000000, 0.0020994800000000 ] - [ -0.0032885500000000, 0.0003826400000000, 0.0021010100000000 ] - [ -0.0029954400000000, -0.0016606100000000, -0.0025188300000000 ] - [ -0.0030059800000000, -0.0009325200000000, -0.0019717400000000 ] - [ 0.0030461900000000, 0.0011334600000000, -0.0018499100000000 ] - [ 0.0029171800000000, 0.0010674800000000, -0.0019826300000000 ] - [ 0.0030741900000000, -0.0006107500000000, 0.0019079200000000 ] - [ 0.0030817600000000, -0.0006976100000000, 0.0019455900000000 ] - [ 0.0030583300000000, -0.0004534800000000, -0.0019444000000000 ] - [ 0.0031019000000000, -0.0006708200000000, -0.0019563600000000 ] - [ 0.0029378100000000, 0.0013304200000000, 0.0018327300000000 ] - [ 0.0030358800000000, 0.0010378100000000, 0.0019581900000000 ] - [ -0.0030474700000000, -0.0009961700000000, 0.0020523000000000 ] - [ -0.0030194100000000, -0.0009989800000000, 0.0020667100000000 ] - [ -0.0024732800000000, -0.0000859400000000, 0.0012421600000000 ] - [ -0.0031034500000000, 0.0006457500000000, -0.0020337100000000 ] - [ -0.0053623200000000, 0.0016702100000000, -0.0065231100000000 ] - [ -0.0063995300000000, 0.0019962800000000, -0.0065798500000000 ] - [ -0.0063060500000000, -0.0019967700000000, 0.0063586400000000 ] - [ -0.0062798300000000, -0.0019428200000000, 0.0063763600000000 ] - [ 0.0063089400000000, 0.0019980100000000, 0.0068980900000000 ] - [ 0.0062816300000000, 0.0019499100000000, 0.0065443300000000 ] - [ 0.0061600300000000, -0.0018216500000000, -0.0063840400000000 ] - [ 0.0061056700000000, -0.0018004600000000, -0.0064288900000000 ] - [ 0.0060998500000000, -0.0017113600000000, 0.0064778500000000 ] - [ 0.0061356500000000, -0.0017898900000000, 0.0064545100000000 ] - [ 0.0061013500000000, 0.0020117700000000, -0.0065964400000000 ] - [ 0.0065715900000000, 0.0021225100000000, -0.0065625700000000 ] - [ -0.0062580300000000, -0.0019054500000000, -0.0064256100000000 ] - [ -0.0062126400000000, -0.0019086100000000, -0.0064867200000000 ] - [ -0.0061687900000000, 0.0018111100000000, 0.0062051000000000 ] - [ -0.0060596600000000, 0.0017658600000000, 0.0063154200000000 ] - [ -0.0000432500000000, 0.0048269800000000, -0.0008635400000000 ] - [ 0.0019981600000000, 0.0045866600000000, 0.0005499300000000 ] - [ 0.0018831400000000, -0.0031459200000000, 0.0015369300000000 ] - [ 0.0017007900000000, -0.0048917300000000, -0.0000464800000000 ] - [ -0.0017869900000000, 0.0048892800000000, -0.0001302200000000 ] - [ -0.0016929300000000, 0.0048832500000000, -0.0000494800000000 ] - [ -0.0014738900000000, -0.0050743800000000, 0.0002505800000000 ] - [ -0.0015084900000000, -0.0049937000000000, 0.0001775200000000 ] - [ -0.0014680400000000, -0.0051579200000000, -0.0003361600000000 ] - [ -0.0015076200000000, -0.0049603500000000, -0.0002001400000000 ] - [ -0.0016345400000000, 0.0048211600000000, -0.0000096400000000 ] - [ -0.0018464600000000, 0.0047792200000000, 0.0001958600000000 ] - [ 0.0016255000000000, -0.0047122000000000, 0.0000553800000000 ] - [ 0.0016824700000000, -0.0048254200000000, 0.0000570700000000 ] - [ 0.0014134200000000, 0.0041704200000000, 0.0005293600000000 ] - [ 0.0014745300000000, 0.0049847000000000, -0.0001219400000000 ] - [ 0.0011727200000000, -0.0048396700000000, 0.0032078300000000 ] - [ -0.0003950300000000, -0.0037029200000000, 0.0028320300000000 ] - [ 0.0002024700000000, 0.0033157600000000, -0.0023487500000000 ] - [ -0.0001332400000000, 0.0033882300000000, -0.0025004200000000 ] - [ 0.0010278400000000, -0.0043598400000000, -0.0031794600000000 ] - [ -0.0006623900000000, -0.0040300200000000, -0.0029611700000000 ] - [ -0.0000041900000000, 0.0031943800000000, 0.0025415200000000 ] - [ -0.0000036800000000, 0.0031834500000000, 0.0025252800000000 ] - [ -0.0000688500000000, 0.0031464700000000, -0.0027037900000000 ] - [ 0.0000255100000000, 0.0031563200000000, -0.0026094200000000 ] - [ -0.0003046000000000, -0.0066645100000000, 0.0021855300000000 ] - [ 0.0000208800000000, -0.0033885900000000, 0.0025914700000000 ] - [ -0.0000504400000000, 0.0033365500000000, 0.0027339200000000 ] - [ 0.0000076100000000, 0.0033656300000000, 0.0025659900000000 ] - [ -0.0004943900000000, -0.0041667300000000, -0.0014481100000000 ] - [ 0.0000875600000000, -0.0032478900000000, -0.0024009800000000 ] - [ 0.0015871600000000, 0.0004797600000000, 0.0019575300000000 ] - [ -0.0018286600000000, 0.0006182800000000, 0.0012476600000000 ] - [ 0.0000386200000000, 0.0001504400000000, -0.0021613100000000 ] - [ -0.0001141000000000, 0.0001550200000000, -0.0012215900000000 ] - [ 0.0001340200000000, -0.0005157100000000, -0.0009033800000000 ] - [ 0.0000136200000000, -0.0003597600000000, -0.0009619300000000 ] - [ 0.0001349600000000, 0.0000765900000000, 0.0009468700000000 ] - [ 0.0000678700000000, 0.0001444900000000, 0.0010240400000000 ] - [ -0.0001869200000000, -0.0005436600000000, -0.0004044600000000 ] - [ 0.0001984000000000, 0.0000870700000000, -0.0009183200000000 ] - [ -0.0001235400000000, -0.0014706800000000, 0.0009208800000000 ] - [ 0.0001135900000000, -0.0004710800000000, 0.0009858300000000 ] - [ -0.0001363100000000, 0.0002120100000000, 0.0011056900000000 ] - [ 0.0000343900000000, 0.0002307500000000, 0.0011389900000000 ] - [ -0.0002847000000000, 0.0007245900000000, -0.0023240800000000 ] - [ -0.0000678400000000, -0.0000022900000000, -0.0011904900000000 ] - [ -0.0008025100000000, 0.0187499600000000, -0.0026106900000000 ] - [ 0.0008423700000000, 0.0047065100000000, 0.0034700100000000 ] - [ 0.0009345900000000, -0.0038564700000000, -0.0037882300000000 ] - [ 0.0009548800000000, -0.0038583300000000, -0.0039652000000000 ] - [ -0.0009417400000000, 0.0036682000000000, -0.0033319200000000 ] - [ -0.0008920200000000, 0.0038408700000000, -0.0033351000000000 ] - [ -0.0009209300000000, -0.0043408300000000, 0.0033595000000000 ] - [ -0.0009227200000000, -0.0043014900000000, 0.0033442600000000 ] - [ -0.0008993000000000, -0.0044595900000000, -0.0032321300000000 ] - [ -0.0009747300000000, -0.0043577900000000, -0.0033043500000000 ] - [ -0.0009120000000000, 0.0035550900000000, 0.0033852600000000 ] - [ -0.0009570600000000, 0.0037677300000000, 0.0033882200000000 ] - [ 0.0009637800000000, -0.0038670600000000, 0.0036559800000000 ] - [ 0.0009348400000000, -0.0040544300000000, 0.0033999300000000 ] - [ 0.0011973600000000, 0.0053778800000000, -0.0033192800000000 ] - [ 0.0010362400000000, 0.0053777000000000, -0.0036210100000000 ]- atom: 129 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001760200000000, -0.0011646500000000, -0.0020261700000000 ] - [ 0.0004759000000000, -0.0011888800000000, -0.0035198900000000 ] - [ 0.0007174500000000, 0.0009365200000000, 0.0036752600000000 ] - [ 0.0004680700000000, 0.0009122100000000, 0.0038072800000000 ] - [ -0.0007447900000000, -0.0010830600000000, 0.0042925400000000 ] - [ -0.0006597500000000, -0.0011957800000000, 0.0041931200000000 ] - [ -0.0009333800000000, 0.0015773500000000, -0.0044084900000000 ] - [ -0.0005323100000000, 0.0013333700000000, -0.0043561600000000 ] - [ -0.0005394800000000, 0.0014891200000000, 0.0037552000000000 ] - [ -0.0005312400000000, 0.0013432800000000, 0.0039278100000000 ] - [ -0.0004083100000000, -0.0009775700000000, -0.0038053700000000 ] - [ -0.0007701500000000, -0.0010499600000000, -0.0040431900000000 ] - [ 0.0005671900000000, 0.0010049500000000, -0.0043728700000000 ] - [ 0.0007013300000000, 0.0011069600000000, -0.0043140500000000 ] - [ 0.0000822200000000, -0.0019053900000000, 0.0045230600000000 ] - [ 0.0009701900000000, -0.0012231300000000, 0.0044421400000000 ] - [ 0.0077141800000000, -0.0096269200000000, 0.0006929100000000 ] - [ 0.0074298700000000, -0.0096907800000000, -0.0002585800000000 ] - [ 0.0106444200000000, 0.0101351900000000, 0.0052301400000000 ] - [ 0.0076489400000000, 0.0096269900000000, 0.0005149800000000 ] - [ -0.0075152300000000, -0.0097447000000000, 0.0002350300000000 ] - [ -0.0075600300000000, -0.0096968600000000, 0.0002489700000000 ] - [ -0.0074736800000000, 0.0096368600000000, -0.0004609700000000 ] - [ -0.0074985200000000, 0.0096502600000000, -0.0004607100000000 ] - [ -0.0075435400000000, 0.0096696800000000, 0.0004798400000000 ] - [ -0.0075103900000000, 0.0097295000000000, 0.0005061200000000 ] - [ -0.0075963800000000, -0.0096890700000000, -0.0002552100000000 ] - [ -0.0075416400000000, -0.0096788400000000, -0.0003534800000000 ] - [ 0.0071975700000000, 0.0095919400000000, -0.0007357600000000 ] - [ 0.0075538300000000, 0.0096155200000000, -0.0006758400000000 ] - [ 0.0073874100000000, -0.0093979600000000, -0.0000004000000000 ] - [ 0.0073867900000000, -0.0095799100000000, 0.0002295800000000 ] - [ -0.0001100000000000, 0.0032110800000000, 0.0032522000000000 ] - [ -0.0000254600000000, 0.0065742300000000, 0.0010671900000000 ] - [ -0.0001315500000000, -0.0065086900000000, -0.0006100700000000 ] - [ 0.0001201900000000, -0.0065738100000000, -0.0008505500000000 ] - [ -0.0000372300000000, 0.0066823200000000, -0.0011369100000000 ] - [ -0.0000900500000000, 0.0066055300000000, -0.0010613300000000 ] - [ -0.0001010900000000, -0.0067690700000000, 0.0006794700000000 ] - [ -0.0000093300000000, -0.0065839000000000, 0.0008611300000000 ] - [ -0.0002409700000000, -0.0062207000000000, -0.0008484000000000 ] - [ 0.0000777100000000, -0.0063765100000000, -0.0008931300000000 ] - [ -0.0000512400000000, 0.0064464500000000, 0.0012181200000000 ] - [ -0.0000608300000000, 0.0064976800000000, 0.0010605300000000 ] - [ 0.0000264500000000, -0.0066192800000000, 0.0003407600000000 ] - [ 0.0000548300000000, -0.0065805200000000, 0.0009049000000000 ] - [ 0.0002993800000000, 0.0066612200000000, -0.0014124200000000 ] - [ -0.0000117900000000, 0.0065420200000000, -0.0013444700000000 ] - [ -0.0031292700000000, 0.0008413400000000, 0.0027610600000000 ] - [ -0.0033227400000000, 0.0008831700000000, 0.0023255800000000 ] - [ -0.0029197700000000, -0.0011747200000000, -0.0024322800000000 ] - [ -0.0031458200000000, -0.0007930100000000, -0.0020352800000000 ] - [ 0.0031028000000000, 0.0007916600000000, -0.0019879100000000 ] - [ 0.0031802000000000, 0.0006726600000000, -0.0019515700000000 ] - [ 0.0030570000000000, -0.0007458000000000, 0.0018441700000000 ] - [ 0.0030570100000000, -0.0007903600000000, 0.0018831100000000 ] - [ 0.0030143800000000, -0.0006191700000000, -0.0020632700000000 ] - [ 0.0030558100000000, -0.0007737300000000, -0.0019841200000000 ] - [ 0.0030896100000000, 0.0007836100000000, 0.0021615700000000 ] - [ 0.0030518600000000, 0.0007650400000000, 0.0021328100000000 ] - [ -0.0031313200000000, -0.0007295100000000, 0.0017342500000000 ] - [ -0.0030150400000000, -0.0007221400000000, 0.0017129600000000 ] - [ -0.0014649400000000, -0.0025416900000000, 0.0050734700000000 ] - [ -0.0029344900000000, 0.0008721800000000, -0.0019190500000000 ] - [ -0.0062958100000000, 0.0019157800000000, -0.0058348200000000 ] - [ -0.0056759900000000, 0.0016258600000000, -0.0060957000000000 ] - [ -0.0053717300000000, -0.0013400000000000, 0.0059527900000000 ] - [ -0.0063443200000000, -0.0017997500000000, 0.0064234200000000 ] - [ 0.0060445400000000, 0.0014272000000000, 0.0065344200000000 ] - [ 0.0060690200000000, 0.0017886800000000, 0.0064276100000000 ] - [ 0.0062089700000000, -0.0018701500000000, -0.0065199400000000 ] - [ 0.0061711600000000, -0.0018546200000000, -0.0065609800000000 ] - [ 0.0061455500000000, -0.0021499600000000, 0.0063663700000000 ] - [ 0.0062001400000000, -0.0019053300000000, 0.0064456200000000 ] - [ 0.0061671000000000, 0.0019295500000000, -0.0062304700000000 ] - [ 0.0061213300000000, 0.0019372800000000, -0.0062021200000000 ] - [ -0.0060991900000000, -0.0019399900000000, -0.0069719800000000 ] - [ -0.0062441700000000, -0.0019340200000000, -0.0066263200000000 ] - [ -0.0060260900000000, 0.0021339800000000, 0.0063841700000000 ] - [ -0.0060302100000000, 0.0019305900000000, 0.0064738500000000 ] - [ 0.0023024100000000, 0.0049225300000000, -0.0003224200000000 ] - [ 0.0005865000000000, 0.0050490500000000, -0.0007302500000000 ] - [ -0.0008139500000000, -0.0056493500000000, 0.0028810400000000 ] - [ 0.0015948500000000, -0.0049298700000000, -0.0001595300000000 ] - [ -0.0014378300000000, 0.0049200500000000, -0.0000733400000000 ] - [ -0.0014866800000000, 0.0049491700000000, -0.0001810300000000 ] - [ -0.0016151200000000, -0.0050040700000000, 0.0002265600000000 ] - [ -0.0016244800000000, -0.0049739300000000, 0.0001764500000000 ] - [ -0.0015779400000000, -0.0049564200000000, -0.0001945200000000 ] - [ -0.0015826600000000, -0.0049297500000000, -0.0001507200000000 ] - [ -0.0014831900000000, 0.0047901100000000, -0.0000668300000000 ] - [ -0.0015160300000000, 0.0048797000000000, 0.0001116300000000 ] - [ 0.0016949400000000, -0.0051658300000000, 0.0003502400000000 ] - [ 0.0018143800000000, -0.0050256300000000, 0.0002855900000000 ] - [ 0.0013960400000000, 0.0036732600000000, 0.0022929100000000 ] - [ 0.0015525900000000, 0.0049240500000000, -0.0001198100000000 ] - [ 0.0003749100000000, -0.0037599400000000, 0.0016364900000000 ] - [ -0.0000996300000000, -0.0032544500000000, 0.0022757600000000 ] - [ 0.0004030200000000, 0.0023363400000000, -0.0013817300000000 ] - [ -0.0002378500000000, 0.0031450500000000, -0.0023153600000000 ] - [ -0.0008296100000000, -0.0023510600000000, -0.0021648600000000 ] - [ 0.0006311300000000, -0.0025421600000000, -0.0024282700000000 ] - [ 0.0000132900000000, 0.0034109700000000, 0.0028645200000000 ] - [ 0.0000275300000000, 0.0033830600000000, 0.0026900400000000 ] - [ 0.0000398100000000, 0.0033973800000000, -0.0025037900000000 ] - [ -0.0000401700000000, 0.0033874400000000, -0.0024662900000000 ] - [ 0.0005098600000000, -0.0019176600000000, 0.0008472900000000 ] - [ -0.0000338300000000, -0.0031666700000000, 0.0023156500000000 ] - [ -0.0000653000000000, 0.0031980200000000, 0.0033128800000000 ] - [ 0.0000448900000000, 0.0033586300000000, 0.0028546100000000 ] - [ -0.0005462300000000, -0.0044750200000000, -0.0028442500000000 ] - [ 0.0001035800000000, -0.0033497200000000, -0.0027751100000000 ] - [ 0.0007550500000000, -0.0009579000000000, -0.0007431800000000 ] - [ -0.0012444300000000, -0.0004511800000000, -0.0003686100000000 ] - [ 0.0000289000000000, 0.0016056200000000, -0.0005486400000000 ] - [ -0.0001253500000000, 0.0002756200000000, -0.0010240600000000 ] - [ 0.0001193200000000, -0.0003851100000000, -0.0010203200000000 ] - [ 0.0000441600000000, -0.0001770800000000, -0.0010150700000000 ] - [ 0.0000487200000000, 0.0002126500000000, 0.0014259500000000 ] - [ 0.0000583900000000, 0.0001945600000000, 0.0013011200000000 ] - [ -0.0001847500000000, -0.0007291200000000, -0.0007141200000000 ] - [ 0.0001763300000000, 0.0000377900000000, -0.0011108400000000 ] - [ 0.0001383000000000, -0.0000274600000000, 0.0008670300000000 ] - [ 0.0000908000000000, -0.0000349400000000, 0.0008958800000000 ] - [ -0.0001493500000000, 0.0001126200000000, 0.0013568500000000 ] - [ 0.0000736500000000, 0.0001618300000000, 0.0014413500000000 ] - [ -0.0003614200000000, 0.0011622000000000, 0.0011298400000000 ] - [ -0.0000915600000000, -0.0001465900000000, -0.0009581100000000 ] - [ -0.0011312000000000, 0.0101748300000000, -0.0204735000000000 ] - [ 0.0008370600000000, 0.0040985900000000, 0.0030035500000000 ] - [ 0.0017206000000000, -0.0036045400000000, -0.0028287400000000 ] - [ 0.0003375700000000, -0.0037817300000000, -0.0028277300000000 ] - [ -0.0009494700000000, 0.0042363500000000, -0.0033966500000000 ] - [ -0.0009059200000000, 0.0042336100000000, -0.0033863800000000 ] - [ -0.0009308500000000, -0.0042091200000000, 0.0037194800000000 ] - [ -0.0009153300000000, -0.0042244300000000, 0.0036413600000000 ] - [ -0.0008756800000000, -0.0043369400000000, -0.0033748500000000 ] - [ -0.0009860800000000, -0.0042646300000000, -0.0033852000000000 ] - [ -0.0009052900000000, 0.0041838300000000, 0.0031524500000000 ] - [ -0.0009456300000000, 0.0041810100000000, 0.0032099400000000 ] - [ 0.0010119800000000, -0.0039138500000000, 0.0043295100000000 ] - [ 0.0009271600000000, -0.0041695300000000, 0.0036706700000000 ] - [ -0.0000728000000000, 0.0039478100000000, -0.0026855100000000 ] - [ 0.0026027900000000, 0.0042530600000000, -0.0026822700000000 ]- atom: 129 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0013961500000000, -0.0011704200000000, -0.0061005500000000 ] - [ 0.0007936700000000, -0.0012078300000000, -0.0046488600000000 ] - [ 0.0005531100000000, 0.0014615800000000, 0.0044973000000000 ] - [ 0.0008036400000000, 0.0014853200000000, 0.0043641000000000 ] - [ -0.0005269300000000, -0.0013140500000000, 0.0038802100000000 ] - [ -0.0006119100000000, -0.0012020800000000, 0.0039787300000000 ] - [ -0.0003355500000000, 0.0008158300000000, -0.0037605400000000 ] - [ -0.0007393200000000, 0.0010611400000000, -0.0038144000000000 ] - [ -0.0007321200000000, 0.0009048500000000, 0.0044164400000000 ] - [ -0.0007404600000000, 0.0010515700000000, 0.0042436000000000 ] - [ -0.0008617400000000, -0.0014178600000000, -0.0043630100000000 ] - [ -0.0004993400000000, -0.0013478600000000, -0.0041269900000000 ] - [ 0.0007045100000000, 0.0013929400000000, -0.0037971700000000 ] - [ 0.0005700100000000, 0.0012896000000000, -0.0038562400000000 ] - [ 0.0012133700000000, -0.0004597100000000, 0.0036780800000000 ] - [ 0.0003005500000000, -0.0011734700000000, 0.0037287800000000 ] - [ 0.0073481900000000, -0.0097033700000000, -0.0015441700000000 ] - [ 0.0076024500000000, -0.0096192200000000, -0.0005681900000000 ] - [ 0.0042344700000000, 0.0091719200000000, -0.0046722100000000 ] - [ 0.0073848700000000, 0.0096850600000000, 0.0003094200000000 ] - [ -0.0075167900000000, -0.0095655000000000, 0.0005921300000000 ] - [ -0.0074735900000000, -0.0096147100000000, 0.0005770100000000 ] - [ -0.0075612600000000, 0.0096751500000000, -0.0003629900000000 ] - [ -0.0075363200000000, 0.0096617500000000, -0.0003631800000000 ] - [ -0.0074903400000000, 0.0096414400000000, 0.0003453100000000 ] - [ -0.0075229300000000, 0.0095818100000000, 0.0003194200000000 ] - [ -0.0074377400000000, -0.0096232100000000, -0.0005702600000000 ] - [ -0.0074915100000000, -0.0096325900000000, -0.0004716800000000 ] - [ 0.0078355400000000, 0.0097198900000000, -0.0000895500000000 ] - [ 0.0074813400000000, 0.0096970500000000, -0.0001479500000000 ] - [ 0.0076419000000000, -0.0099069900000000, 0.0008267200000000 ] - [ 0.0076457700000000, -0.0097308900000000, 0.0005957800000000 ] - [ 0.0002555900000000, 0.0100347400000000, -0.0013368600000000 ] - [ 0.0001381500000000, 0.0065482500000000, 0.0009146800000000 ] - [ 0.0002453200000000, -0.0066140100000000, -0.0013754000000000 ] - [ -0.0000073200000000, -0.0065473800000000, -0.0011310700000000 ] - [ -0.0000758600000000, 0.0064391200000000, -0.0008438000000000 ] - [ -0.0000231300000000, 0.0065162600000000, -0.0009192000000000 ] - [ -0.0000127900000000, -0.0063562400000000, 0.0013025700000000 ] - [ -0.0001040500000000, -0.0065396000000000, 0.0011228100000000 ] - [ 0.0001283000000000, -0.0069030600000000, -0.0011348400000000 ] - [ -0.0001907800000000, -0.0067466900000000, -0.0010902500000000 ] - [ -0.0000615900000000, 0.0066764500000000, 0.0007633100000000 ] - [ -0.0000521500000000, 0.0066245000000000, 0.0009220500000000 ] - [ 0.0000855200000000, -0.0065185200000000, 0.0016569600000000 ] - [ 0.0000585700000000, -0.0065416400000000, 0.0010782200000000 ] - [ -0.0001845100000000, 0.0064605500000000, -0.0005669000000000 ] - [ 0.0001246900000000, 0.0065787400000000, -0.0006371500000000 ] - [ -0.0030057900000000, 0.0007576700000000, 0.0011840900000000 ] - [ -0.0027915400000000, 0.0007241300000000, 0.0016170000000000 ] - [ -0.0031984700000000, -0.0004320600000000, -0.0015113800000000 ] - [ -0.0029721200000000, -0.0008126900000000, -0.0019050800000000 ] - [ 0.0030151200000000, 0.0008144800000000, -0.0019517200000000 ] - [ 0.0029370600000000, 0.0009353500000000, -0.0019891200000000 ] - [ 0.0030609400000000, -0.0008599600000000, 0.0020959000000000 ] - [ 0.0030608700000000, -0.0008153200000000, 0.0020570900000000 ] - [ 0.0031031700000000, -0.0009883500000000, -0.0018773400000000 ] - [ 0.0030620000000000, -0.0008337600000000, -0.0019560400000000 ] - [ 0.0030281800000000, 0.0008210500000000, 0.0017793300000000 ] - [ 0.0030659700000000, 0.0008414800000000, 0.0018081900000000 ] - [ -0.0029860500000000, -0.0008761900000000, 0.0022063200000000 ] - [ -0.0031034900000000, -0.0008831100000000, 0.0022274300000000 ] - [ -0.0045779800000000, 0.0039674600000000, -0.0086828400000000 ] - [ -0.0031834800000000, 0.0007340200000000, -0.0020202500000000 ] - [ -0.0060495800000000, 0.0018005200000000, -0.0070795200000000 ] - [ -0.0066607100000000, 0.0021066400000000, -0.0068164400000000 ] - [ -0.0069673000000000, -0.0023967600000000, 0.0069621400000000 ] - [ -0.0059895700000000, -0.0019327400000000, 0.0064893300000000 ] - [ 0.0062924700000000, 0.0023021400000000, 0.0063788800000000 ] - [ 0.0062653400000000, 0.0019432000000000, 0.0064845200000000 ] - [ 0.0061276100000000, -0.0018628200000000, -0.0063929500000000 ] - [ 0.0061654500000000, -0.0018784400000000, -0.0063516800000000 ] - [ 0.0061898900000000, -0.0015803700000000, 0.0065464100000000 ] - [ 0.0061347700000000, -0.0018263900000000, 0.0064665400000000 ] - [ 0.0061681400000000, 0.0018030400000000, -0.0066819800000000 ] - [ 0.0062125000000000, 0.0017948100000000, -0.0067100200000000 ] - [ -0.0062363800000000, -0.0017926200000000, -0.0059399000000000 ] - [ -0.0060926700000000, -0.0017985100000000, -0.0062852400000000 ] - [ -0.0063047400000000, 0.0016021700000000, 0.0065237300000000 ] - [ -0.0063053300000000, 0.0018017700000000, 0.0064400500000000 ] - [ 0.0008532700000000, 0.0049340800000000, 0.0006049200000000 ] - [ 0.0025623200000000, 0.0048008200000000, 0.0009987800000000 ] - [ 0.0039900900000000, -0.0041836100000000, -0.0031885800000000 ] - [ 0.0015532100000000, -0.0049230600000000, -0.0001085400000000 ] - [ -0.0017080200000000, 0.0049352400000000, -0.0001959500000000 ] - [ -0.0016601000000000, 0.0049052400000000, -0.0000885500000000 ] - [ -0.0015339600000000, -0.0048504400000000, 0.0000421400000000 ] - [ -0.0015247800000000, -0.0048809900000000, 0.0000926900000000 ] - [ -0.0015678600000000, -0.0048960800000000, -0.0000735900000000 ] - [ -0.0015633500000000, -0.0049230300000000, -0.0001174400000000 ] - [ -0.0016654100000000, 0.0050629700000000, 0.0003373700000000 ] - [ -0.0016331000000000, 0.0049734800000000, 0.0001580700000000 ] - [ 0.0014499900000000, -0.0046882500000000, -0.0000813300000000 ] - [ 0.0013320800000000, -0.0048287300000000, -0.0000163900000000 ] - [ 0.0017595400000000, 0.0061944800000000, -0.0025429500000000 ] - [ 0.0015969400000000, 0.0049310000000000, -0.0001489500000000 ] - [ -0.0003995300000000, -0.0028010800000000, 0.0034754900000000 ] - [ 0.0000798700000000, -0.0033061800000000, 0.0028415700000000 ] - [ -0.0004276300000000, 0.0042332000000000, -0.0037408200000000 ] - [ 0.0002173300000000, 0.0034196500000000, -0.0028019900000000 ] - [ 0.0008538100000000, -0.0042168200000000, -0.0029532200000000 ] - [ -0.0006103600000000, -0.0040237800000000, -0.0026887200000000 ] - [ 0.0000088600000000, 0.0031527200000000, 0.0022517900000000 ] - [ -0.0000058800000000, 0.0031811100000000, 0.0024278200000000 ] - [ -0.0000179200000000, 0.0031665300000000, -0.0026126700000000 ] - [ 0.0000623000000000, 0.0031763700000000, -0.0026508700000000 ] - [ -0.0004902200000000, -0.0046539200000000, 0.0042690900000000 ] - [ 0.0000558800000000, -0.0033972300000000, 0.0028028300000000 ] - [ 0.0000442900000000, 0.0033673300000000, 0.0018023500000000 ] - [ -0.0000672400000000, 0.0032053900000000, 0.0022626600000000 ] - [ 0.0005215700000000, -0.0020940600000000, -0.0022783300000000 ] - [ -0.0001252600000000, -0.0032145500000000, -0.0023427300000000 ] - [ -0.0009153800000000, 0.0006064900000000, 0.0028659400000000 ] - [ 0.0010756700000000, 0.0000993800000000, 0.0024858100000000 ] - [ -0.0001935300000000, -0.0012688700000000, -0.0015605700000000 ] - [ -0.0000381200000000, 0.0000717700000000, -0.0010845800000000 ] - [ 0.0000441800000000, 0.0000380300000000, -0.0010893800000000 ] - [ 0.0001196800000000, -0.0001705800000000, -0.0010950500000000 ] - [ 0.0001147700000000, 0.0001361400000000, 0.0006836900000000 ] - [ 0.0001061400000000, 0.0001535100000000, 0.0008085800000000 ] - [ 0.0003475600000000, 0.0010785100000000, -0.0013926800000000 ] - [ -0.0000130100000000, 0.0003103500000000, -0.0009978400000000 ] - [ 0.0000264500000000, -0.0003142100000000, 0.0012437300000000 ] - [ 0.0000734700000000, -0.0003123300000000, 0.0012159800000000 ] - [ -0.0000149400000000, 0.0002342900000000, 0.0007528700000000 ] - [ -0.0002382600000000, 0.0001847200000000, 0.0006682900000000 ] - [ 0.0001937700000000, -0.0014930100000000, -0.0032256000000000 ] - [ -0.0000718300000000, -0.0002007900000000, -0.0011519500000000 ] - [ 0.0030160800000000, -0.0018423800000000, 0.0271637600000000 ] - [ 0.0010145700000000, 0.0042352700000000, 0.0037994700000000 ] - [ 0.0001258000000000, -0.0047340200000000, -0.0039739300000000 ] - [ 0.0015158000000000, -0.0045563300000000, -0.0039728100000000 ] - [ -0.0009015800000000, 0.0040994000000000, -0.0034057500000000 ] - [ -0.0009447500000000, 0.0041017000000000, -0.0034163500000000 ] - [ -0.0009195700000000, -0.0041247400000000, 0.0030830100000000 ] - [ -0.0009354300000000, -0.0041100500000000, 0.0031604700000000 ] - [ -0.0009751400000000, -0.0039969100000000, -0.0034261400000000 ] - [ -0.0008646500000000, -0.0040699200000000, -0.0034159000000000 ] - [ -0.0009452900000000, 0.0041518700000000, 0.0036503800000000 ] - [ -0.0009048900000000, 0.0041544000000000, 0.0035928500000000 ] - [ 0.0008385000000000, -0.0044241300000000, 0.0024707500000000 ] - [ 0.0009238400000000, -0.0041661000000000, 0.0031318700000000 ] - [ 0.0019199200000000, 0.0043858200000000, -0.0041218200000000 ] - [ -0.0007405400000000, 0.0040864600000000, -0.0041187300000000 ]