# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/810c86e8-0824-48ed-8420-03e075b79446/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 KSb(PS3)2 / P2_1 (4) / materials id 556609](https://mdr.nims.go.jp/datasets/fccdea54-763f-45ce-95b5-7698d3fcf6d1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1" number: 4 Hall_symbol: "P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.528055630000000, 0.000000000000000, 0.001342380000000 ] # a - [ 0.000000000000000, 7.534316470000000, 0.000000000000000 ] # b - [ -0.399034720000000, 0.000000000000000, 9.793428260000001 ] # c points: - symbol: K # 1 coordinates: [ 0.302783670000000, 0.554297480000000, 0.493290620000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.697216330000000, 0.054297480000000, 0.506709380000000 ] mass: 39.098300 - symbol: Sb # 3 coordinates: [ 0.193428120000000, 0.278227250000000, 0.012982500000000 ] mass: 121.760000 - symbol: Sb # 4 coordinates: [ 0.806571880000000, 0.778227250000000, 0.987017500000000 ] mass: 121.760000 - symbol: P # 5 coordinates: [ 0.206452200000000, 0.068685290000000, 0.297501500000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.686209290000000, 0.345334730000000, 0.831524410000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.313790710000000, 0.845334730000000, 0.168475590000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.793547800000000, 0.568685290000000, 0.702498500000000 ] mass: 30.973762 - symbol: S # 9 coordinates: [ 0.055330920000000, 0.640950860000000, 0.813443220000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.338656170000000, 0.962280040000000, 0.978275190000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.583085240000000, 0.759227820000000, 0.736551270000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.661343830000000, 0.462280040000000, 0.021724810000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.908447410000000, 0.152690380000000, 0.830045730000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.091552590000000, 0.652690380000000, 0.169954270000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.416914760000000, 0.259227820000000, 0.263448730000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.944669080000000, 0.140950860000000, 0.186556780000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.819584170000000, 0.485990870000000, 0.513255470000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.416214670000000, 0.259165300000000, 0.752483930000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.180415830000000, 0.985990870000000, 0.486744530000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.583785330000000, 0.759165300000000, 0.247516070000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.153183685652092, 0.000000000000000, 0.006241492508033 ] # a* - [ 0.000000000000000, 0.132726041437439, 0.000000000000000 ] # b* - [ -0.000020996806275, 0.000000000000000, 0.102108433839213 ] # c*unit_cell: lattice: - [ 6.528055630000000, 0.000000000000000, 0.001342380000000 ] # a - [ 0.000000000000000, 7.534316470000000, 0.000000000000000 ] # b - [ -0.399034720000000, 0.000000000000000, 9.793428260000001 ] # c points: - symbol: K # 1 coordinates: [ 0.302783670000000, 0.554297480000000, 0.493290620000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.697216330000000, 0.054297480000000, 0.506709380000000 ] mass: 39.098300 reduced_to: 2 - symbol: Sb # 3 coordinates: [ 0.193428120000000, 0.278227250000000, 0.012982500000000 ] mass: 121.760000 reduced_to: 3 - symbol: Sb # 4 coordinates: [ 0.806571880000000, 0.778227250000000, 0.987017500000000 ] mass: 121.760000 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.206452200000000, 0.068685290000000, 0.297501500000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.686209290000000, 0.345334730000000, 0.831524410000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.313790710000000, 0.845334730000000, 0.168475590000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.793547800000000, 0.568685290000000, 0.702498500000000 ] mass: 30.973762 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.055330920000000, 0.640950860000000, 0.813443220000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.338656170000000, 0.962280040000000, 0.978275190000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.583085240000000, 0.759227820000000, 0.736551270000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.661343830000000, 0.462280040000000, 0.021724810000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.908447410000000, 0.152690380000000, 0.830045730000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.091552590000000, 0.652690380000000, 0.169954270000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.416914760000000, 0.259227820000000, 0.263448730000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.944669080000000, 0.140950860000000, 0.186556780000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.819584170000000, 0.485990870000000, 0.513255470000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.416214670000000, 0.259165300000000, 0.752483930000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.180415830000000, 0.985990870000000, 0.486744530000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.583785330000000, 0.759165300000000, 0.247516070000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 13.056111260000000, 0.000000000000000, 0.002684760000000 ] # a - [ 0.000000000000000, 15.068632940000001, 0.000000000000000 ] # b - [ -0.399034720000000, 0.000000000000000, 9.793428260000001 ] # c points: - symbol: K # 1 coordinates: [ 0.151391835000000, 0.277148740000000, 0.493290620000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.651391835000000, 0.277148740000000, 0.493290620000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.151391835000000, 0.777148740000000, 0.493290620000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.651391835000000, 0.777148740000000, 0.493290620000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.348608165000000, 0.027148740000000, 0.506709380000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.848608165000000, 0.027148740000000, 0.506709380000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.348608165000000, 0.527148740000000, 0.506709380000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.848608165000000, 0.527148740000000, 0.506709380000000 ] mass: 39.098300 reduced_to: 5 - symbol: Sb # 9 coordinates: [ 0.096714060000000, 0.139113625000000, 0.012982500000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 10 coordinates: [ 0.596714060000000, 0.139113625000000, 0.012982500000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 11 coordinates: [ 0.096714060000000, 0.639113625000000, 0.012982500000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 12 coordinates: [ 0.596714060000000, 0.639113625000000, 0.012982500000000 ] mass: 121.760000 reduced_to: 9 - symbol: Sb # 13 coordinates: [ 0.403285940000000, 0.389113625000000, 0.987017500000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.903285940000000, 0.389113625000000, 0.987017500000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 15 coordinates: [ 0.403285940000000, 0.889113625000000, 0.987017500000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.903285940000000, 0.889113625000000, 0.987017500000000 ] mass: 121.760000 reduced_to: 13 - symbol: P # 17 coordinates: [ 0.103226100000000, 0.034342645000000, 0.297501500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.603226100000000, 0.034342645000000, 0.297501500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 19 coordinates: [ 0.103226100000000, 0.534342645000000, 0.297501500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 20 coordinates: [ 0.603226100000000, 0.534342645000000, 0.297501500000000 ] mass: 30.973762 reduced_to: 17 - symbol: P # 21 coordinates: [ 0.343104645000000, 0.172667365000000, 0.831524410000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.843104645000000, 0.172667365000000, 0.831524410000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.343104645000000, 0.672667365000000, 0.831524410000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 24 coordinates: [ 0.843104645000000, 0.672667365000000, 0.831524410000000 ] mass: 30.973762 reduced_to: 21 - symbol: P # 25 coordinates: [ 0.156895355000000, 0.422667365000000, 0.168475590000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.656895355000000, 0.422667365000000, 0.168475590000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.156895355000000, 0.922667365000000, 0.168475590000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 28 coordinates: [ 0.656895355000000, 0.922667365000000, 0.168475590000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 29 coordinates: [ 0.396773900000000, 0.284342645000000, 0.702498500000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.896773900000000, 0.284342645000000, 0.702498500000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.396773900000000, 0.784342645000000, 0.702498500000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 32 coordinates: [ 0.896773900000000, 0.784342645000000, 0.702498500000000 ] mass: 30.973762 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.027665460000000, 0.320475430000000, 0.813443220000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.527665460000000, 0.320475430000000, 0.813443220000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.027665460000000, 0.820475430000000, 0.813443220000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.527665460000000, 0.820475430000000, 0.813443220000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.169328085000000, 0.481140020000000, 0.978275190000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.669328085000000, 0.481140020000000, 0.978275190000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.169328085000000, 0.981140020000000, 0.978275190000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.669328085000000, 0.981140020000000, 0.978275190000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.291542620000000, 0.379613910000000, 0.736551270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.791542620000000, 0.379613910000000, 0.736551270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.291542620000000, 0.879613910000000, 0.736551270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.791542620000000, 0.879613910000000, 0.736551270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.330671915000000, 0.231140020000000, 0.021724810000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.830671915000000, 0.231140020000000, 0.021724810000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.330671915000000, 0.731140020000000, 0.021724810000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.830671915000000, 0.731140020000000, 0.021724810000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.454223705000000, 0.076345190000000, 0.830045730000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.954223705000000, 0.076345190000000, 0.830045730000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.454223705000000, 0.576345190000000, 0.830045730000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.954223705000000, 0.576345190000000, 0.830045730000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.045776295000000, 0.326345190000000, 0.169954270000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 54 coordinates: [ 0.545776295000000, 0.326345190000000, 0.169954270000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 55 coordinates: [ 0.045776295000000, 0.826345190000000, 0.169954270000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 56 coordinates: [ 0.545776295000000, 0.826345190000000, 0.169954270000000 ] mass: 32.065000 reduced_to: 53 - symbol: S # 57 coordinates: [ 0.208457380000000, 0.129613910000000, 0.263448730000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.708457380000000, 0.129613910000000, 0.263448730000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 59 coordinates: [ 0.208457380000000, 0.629613910000000, 0.263448730000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 60 coordinates: [ 0.708457380000000, 0.629613910000000, 0.263448730000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 61 coordinates: [ 0.472334540000000, 0.070475430000000, 0.186556780000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.972334540000000, 0.070475430000000, 0.186556780000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.472334540000000, 0.570475430000000, 0.186556780000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.972334540000000, 0.570475430000000, 0.186556780000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.409792085000000, 0.242995435000000, 0.513255470000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.909792085000000, 0.242995435000000, 0.513255470000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.409792085000000, 0.742995435000000, 0.513255470000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 68 coordinates: [ 0.909792085000000, 0.742995435000000, 0.513255470000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 69 coordinates: [ 0.208107335000000, 0.129582650000000, 0.752483930000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.708107335000000, 0.129582650000000, 0.752483930000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.208107335000000, 0.629582650000000, 0.752483930000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 72 coordinates: [ 0.708107335000000, 0.629582650000000, 0.752483930000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 73 coordinates: [ 0.090207915000000, 0.492995435000000, 0.486744530000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.590207915000000, 0.492995435000000, 0.486744530000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.090207915000000, 0.992995435000000, 0.486744530000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 76 coordinates: [ 0.590207915000000, 0.992995435000000, 0.486744530000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 77 coordinates: [ 0.291892665000000, 0.379582650000000, 0.247516070000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.791892665000000, 0.379582650000000, 0.247516070000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.291892665000000, 0.879582650000000, 0.247516070000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 80 coordinates: [ 0.791892665000000, 0.879582650000000, 0.247516070000000 ] mass: 32.065000 reduced_to: 77born_effective_charge:- # 1 (K) - [ 1.268623490000000, 0.058983100000000, 0.130767710000000 ] - [ -0.074154220000000, 1.176692850000000, -0.024126430000000 ] - [ 0.021540780000000, -0.202478030000000, 1.860476180000000 ]- # 2 (K) - [ 1.268623490000000, -0.058983100000000, 0.130767710000000 ] - [ 0.074154220000000, 1.176692850000000, 0.024126430000000 ] - [ 0.021540780000000, 0.202478030000000, 1.860476180000000 ]- # 3 (Sb) - [ 4.174703540000000, -0.071276600000000, 0.225411830000000 ] - [ 0.122527340000000, 4.272248900000000, -0.990086850000000 ] - [ 0.181004930000000, -0.329054900000000, 3.365589170000000 ]- # 4 (Sb) - [ 4.174703540000000, 0.071276600000000, 0.225411830000000 ] - [ -0.122527340000000, 4.272248900000000, 0.990086850000000 ] - [ 0.181004930000000, 0.329054900000000, 3.365589170000000 ]- # 5 (P) - [ 0.750751020000000, -0.018854190000000, 0.081952270000000 ] - [ 0.178528830000000, 1.618924880000000, -0.168883710000000 ] - [ -0.083144200000000, -0.989953670000000, 3.432556370000000 ]- # 6 (P) - [ 3.181508100000000, -0.632320170000000, 0.961498940000000 ] - [ -0.574289610000000, 2.358089810000000, 1.418618400000000 ] - [ 0.377542630000000, -0.494619870000000, 0.309755400000000 ]- # 7 (P) - [ 3.181508100000000, 0.632320170000000, 0.961498940000000 ] - [ 0.574289610000000, 2.358089810000000, -1.418618400000000 ] - [ 0.377542630000000, 0.494619870000000, 0.309755400000000 ]- # 8 (P) - [ 0.750751020000000, 0.018854190000000, 0.081952270000000 ] - [ -0.178528830000000, 1.618924880000000, 0.168883710000000 ] - [ -0.083144200000000, 0.989953670000000, 3.432556370000000 ]- # 9 (S) - [ -1.454964210000000, 0.395161960000000, 0.259122430000000 ] - [ 0.189062270000000, -1.279446440000000, -0.362964630000000 ] - [ 0.066882480000000, -0.358566650000000, -1.604508700000000 ]- # 10 (S) - [ -1.172792400000000, 0.780436660000000, -0.329906950000000 ] - [ 0.653176290000000, -2.261155950000000, 0.453234510000000 ] - [ -0.011559160000000, -0.044344680000000, -0.873120030000000 ]- # 11 (S) - [ -1.203701060000000, 0.213248180000000, -0.790166390000000 ] - [ 0.566719310000000, -1.679489360000000, -0.118334140000000 ] - [ -0.390971230000000, -0.180695320000000, -1.701228020000000 ]- # 12 (S) - [ -1.172792400000000, -0.780436660000000, -0.329906950000000 ] - [ -0.653176290000000, -2.261155950000000, -0.453234510000000 ] - [ -0.011559160000000, 0.044344680000000, -0.873120030000000 ]- # 13 (S) - [ -2.201869360000000, 0.421384910000000, -0.836017220000000 ] - [ 0.789726110000000, -2.171523130000000, 0.111070290000000 ] - [ -0.696659180000000, 0.075963860000000, -1.060397770000000 ]- # 14 (S) - [ -2.201869360000000, -0.421384910000000, -0.836017220000000 ] - [ -0.789726110000000, -2.171523130000000, -0.111070290000000 ] - [ -0.696659180000000, -0.075963860000000, -1.060397770000000 ]- # 15 (S) - [ -1.203701060000000, -0.213248180000000, -0.790166390000000 ] - [ -0.566719310000000, -1.679489360000000, 0.118334140000000 ] - [ -0.390971230000000, 0.180695320000000, -1.701228020000000 ]- # 16 (S) - [ -1.454964210000000, -0.395161960000000, 0.259122430000000 ] - [ -0.189062270000000, -1.279446440000000, 0.362964630000000 ] - [ 0.066882480000000, 0.358566650000000, -1.604508700000000 ]- # 17 (S) - [ -0.662355830000000, -0.036549030000000, 0.143849870000000 ] - [ -0.009945670000000, -0.867704900000000, -0.342151490000000 ] - [ 0.343299430000000, -0.603610810000000, -2.630968220000000 ]- # 18 (S) - [ -2.679903290000000, -0.342059030000000, 0.153487500000000 ] - [ -0.752809680000000, -1.166636650000000, 0.155082070000000 ] - [ 0.192063550000000, 0.203515620000000, -1.098154410000000 ]- # 19 (S) - [ -0.662355830000000, 0.036549030000000, 0.143849870000000 ] - [ 0.009945670000000, -0.867704900000000, 0.342151490000000 ] - [ 0.343299430000000, 0.603610810000000, -2.630968220000000 ]- # 20 (S) - [ -2.679903290000000, 0.342059030000000, 0.153487500000000 ] - [ 0.752809680000000, -1.166636650000000, -0.155082070000000 ] - [ 0.192063550000000, -0.203515620000000, -1.098154410000000 ]dielectric_constant: - [ 6.332117520000000, 0.000000000000000, 0.175398000000000 ] - [ 0.000000000000000, 6.452800250000000, 0.000000000000000 ] - [ 0.175434870000000, 0.000000000000000, 5.635494570000000 ]displacements:- atom: 1 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ -0.0161581300000000, 0.0005606900000000, -0.0016451000000000 ] - [ 0.0016040300000000, 0.0004173300000000, -0.0005637300000000 ] - [ 0.0005817000000000, 0.0003474400000000, -0.0006439600000000 ] - [ 0.0006768600000000, 0.0003926900000000, -0.0005992200000000 ] - [ -0.0005032700000000, -0.0004312000000000, 0.0005713400000000 ] - [ -0.0004051200000000, 0.0008568400000000, 0.0006841800000000 ] - [ -0.0005030500000000, 0.0012376900000000, 0.0005575000000000 ] - [ -0.0004047400000000, -0.0000120700000000, 0.0006833400000000 ] - [ 0.0028269500000000, 0.0066094100000000, 0.0033686200000000 ] - [ 0.0053161600000000, 0.0060013300000000, 0.0037414400000000 ] - [ 0.0042580800000000, 0.0062768700000000, 0.0038362100000000 ] - [ 0.0045811400000000, 0.0060559900000000, 0.0035995200000000 ] - [ -0.0033749400000000, 0.0062140400000000, -0.0021571000000000 ] - [ -0.0033752500000000, 0.0054238600000000, -0.0049273600000000 ] - [ -0.0043754900000000, 0.0058899900000000, -0.0034706100000000 ] - [ -0.0043400400000000, 0.0063989700000000, -0.0037768100000000 ] - [ -0.0034283400000000, -0.0051941800000000, 0.0038437100000000 ] - [ -0.0022643700000000, -0.0049921800000000, 0.0027653300000000 ] - [ -0.0025188900000000, -0.0051265000000000, 0.0042987000000000 ] - [ -0.0024229400000000, -0.0051750300000000, 0.0027421600000000 ] - [ -0.0115579800000000, 0.0068547100000000, 0.0057255800000000 ] - [ -0.0112725400000000, 0.0094055600000000, 0.0056222800000000 ] - [ -0.0119905500000000, 0.0081495400000000, 0.0054307900000000 ] - [ -0.0114638500000000, 0.0079699100000000, 0.0054747400000000 ] - [ 0.0080605000000000, 0.0076354500000000, -0.0063357700000000 ] - [ 0.0130648100000000, 0.0085346900000000, -0.0052006800000000 ] - [ 0.0117850400000000, 0.0081318400000000, -0.0055129200000000 ] - [ 0.0117628000000000, 0.0079931100000000, -0.0053730500000000 ] - [ 0.0042062100000000, -0.0041786900000000, 0.0018832300000000 ] - [ 0.0041491200000000, -0.0065500500000000, -0.0075079900000000 ] - [ 0.0025552800000000, -0.0050719800000000, -0.0028993900000000 ] - [ 0.0023997100000000, -0.0051069500000000, -0.0029145900000000 ] - [ 0.0022510700000000, -0.0052489500000000, 0.0039669900000000 ] - [ 0.0030260900000000, -0.0056695700000000, 0.0022840400000000 ] - [ 0.0030537800000000, -0.0056076300000000, 0.0031171100000000 ] - [ 0.0030448900000000, -0.0055721200000000, 0.0030698700000000 ] - [ 0.0037827100000000, -0.0068743700000000, -0.0003088800000000 ] - [ 0.0026538800000000, -0.0066194600000000, -0.0004793600000000 ] - [ 0.0032098100000000, -0.0069834100000000, -0.0003913800000000 ] - [ 0.0029315300000000, -0.0065409000000000, -0.0004765500000000 ] - [ -0.0009279600000000, 0.0047270700000000, 0.0058823200000000 ] - [ -0.0018476000000000, 0.0044158200000000, 0.0066644200000000 ] - [ -0.0014536100000000, 0.0039544400000000, 0.0057436500000000 ] - [ -0.0014486600000000, 0.0039880200000000, 0.0057866700000000 ] - [ -0.0029769100000000, -0.0065241600000000, -0.0000285800000000 ] - [ -0.0033573900000000, -0.0070615400000000, 0.0009728400000000 ] - [ -0.0029676500000000, -0.0066177400000000, 0.0004248200000000 ] - [ -0.0031011800000000, -0.0067956900000000, 0.0004407000000000 ] - [ 0.0090117200000000, -0.0064003700000000, -0.0042019700000000 ] - [ 0.0096354700000000, -0.0072935500000000, -0.0034998700000000 ] - [ 0.0093455400000000, -0.0070577300000000, -0.0039754800000000 ] - [ 0.0092633000000000, -0.0068141400000000, -0.0039837100000000 ] - [ -0.0081738900000000, -0.0066284100000000, 0.0050002000000000 ] - [ -0.0102186400000000, -0.0069734800000000, 0.0032438500000000 ] - [ -0.0091797600000000, -0.0067437200000000, 0.0039695600000000 ] - [ -0.0094002400000000, -0.0068962400000000, 0.0039111700000000 ] - [ 0.0026206700000000, 0.0028115600000000, -0.0068936600000000 ] - [ 0.0012262700000000, 0.0039533500000000, -0.0059368700000000 ] - [ 0.0017107700000000, 0.0041922500000000, -0.0061092900000000 ] - [ 0.0013200100000000, 0.0039203700000000, -0.0057910700000000 ] - [ -0.0033154200000000, -0.0056826200000000, -0.0029849100000000 ] - [ -0.0025059600000000, -0.0055328300000000, -0.0033819700000000 ] - [ -0.0032870100000000, -0.0055994100000000, -0.0030987800000000 ] - [ -0.0027593200000000, -0.0056342700000000, -0.0031981300000000 ] - [ 0.0043661500000000, -0.0004919100000000, -0.0027419600000000 ] - [ 0.0088950000000000, 0.0021601000000000, 0.0005103700000000 ] - [ 0.0019371300000000, 0.0003952600000000, -0.0011654300000000 ] - [ 0.0019381900000000, 0.0004467400000000, -0.0011449100000000 ] - [ -0.0064083100000000, 0.0055514700000000, -0.0047704700000000 ] - [ -0.0075850400000000, 0.0049686300000000, -0.0041765800000000 ] - [ -0.0069278400000000, 0.0052594600000000, -0.0045049700000000 ] - [ -0.0071308100000000, 0.0053430600000000, -0.0043493900000000 ] - [ -0.0014058700000000, -0.0004472900000000, 0.0003491600000000 ] - [ -0.0020851000000000, 0.0003888800000000, 0.0012780900000000 ] - [ -0.0016333100000000, 0.0002318400000000, 0.0008524400000000 ] - [ -0.0020877900000000, 0.0004485800000000, 0.0012309900000000 ] - [ 0.0092677800000000, 0.0056596200000000, 0.0041487500000000 ] - [ 0.0061640300000000, 0.0053247600000000, 0.0046491400000000 ] - [ 0.0071218200000000, 0.0053101500000000, 0.0043736300000000 ] - [ 0.0069387600000000, 0.0053409800000000, 0.0044229900000000 ]- atom: 1 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ 0.0175671400000000, 0.0002670100000000, 0.0003301200000000 ] - [ -0.0003346000000000, 0.0003634200000000, -0.0006713200000000 ] - [ 0.0006867800000000, 0.0004336800000000, -0.0005920300000000 ] - [ 0.0005920600000000, 0.0003885600000000, -0.0006364500000000 ] - [ -0.0007665800000000, 0.0012079400000000, 0.0006645800000000 ] - [ -0.0008646000000000, -0.0000781000000000, 0.0005514800000000 ] - [ -0.0007663300000000, -0.0004521100000000, 0.0006782300000000 ] - [ -0.0008642500000000, 0.0007960100000000, 0.0005525300000000 ] - [ 0.0058890000000000, 0.0057055700000000, 0.0038691900000000 ] - [ 0.0033917700000000, 0.0063131600000000, 0.0034910200000000 ] - [ 0.0044493600000000, 0.0060402000000000, 0.0034000000000000 ] - [ 0.0041268000000000, 0.0062604000000000, 0.0036335900000000 ] - [ -0.0053376800000000, 0.0061044000000000, -0.0050740700000000 ] - [ -0.0053294000000000, 0.0068932900000000, -0.0023007500000000 ] - [ -0.0043340100000000, 0.0064252900000000, -0.0037627400000000 ] - [ -0.0043669400000000, 0.0059150400000000, -0.0034561200000000 ] - [ -0.0014890800000000, -0.0049503800000000, 0.0019287200000000 ] - [ -0.0026635500000000, -0.0051590500000000, 0.0030035400000000 ] - [ -0.0024120800000000, -0.0050261400000000, 0.0014815000000000 ] - [ -0.0025051300000000, -0.0049746700000000, 0.0030259700000000 ] - [ -0.0118635700000000, 0.0092650400000000, 0.0051366600000000 ] - [ -0.0121399500000000, 0.0067161700000000, 0.0052391700000000 ] - [ -0.0114207000000000, 0.0079795600000000, 0.0054318700000000 ] - [ -0.0119464500000000, 0.0081586400000000, 0.0053879000000000 ] - [ 0.0153478100000000, 0.0084910100000000, -0.0045165000000000 ] - [ 0.0103436000000000, 0.0075942400000000, -0.0056617500000000 ] - [ 0.0116242500000000, 0.0079981500000000, -0.0053495700000000 ] - [ 0.0116480200000000, 0.0081351400000000, -0.0054894500000000 ] - [ 0.0007510200000000, -0.0059650300000000, -0.0076113700000000 ] - [ 0.0007516300000000, -0.0036000900000000, 0.0017499200000000 ] - [ 0.0023723200000000, -0.0050788100000000, -0.0028699100000000 ] - [ 0.0025284300000000, -0.0050437600000000, -0.0028551100000000 ] - [ 0.0038524500000000, -0.0059363700000000, 0.0022084700000000 ] - [ 0.0030776700000000, -0.0055186500000000, 0.0038841800000000 ] - [ 0.0030452900000000, -0.0055787200000000, 0.0030566800000000 ] - [ 0.0030548600000000, -0.0056144900000000, 0.0031038000000000 ] - [ 0.0023088000000000, -0.0065881500000000, -0.0005507400000000 ] - [ 0.0034361700000000, -0.0068406200000000, -0.0003803200000000 ] - [ 0.0028794300000000, -0.0064755700000000, -0.0004692100000000 ] - [ 0.0031582300000000, -0.0069177800000000, -0.0003825000000000 ] - [ -0.0019566900000000, 0.0032160900000000, 0.0056672800000000 ] - [ -0.0010501900000000, 0.0035097000000000, 0.0048462800000000 ] - [ -0.0014452900000000, 0.0039716100000000, 0.0057725400000000 ] - [ -0.0014508600000000, 0.0039380200000000, 0.0057290000000000 ] - [ -0.0031108400000000, -0.0069315800000000, 0.0008862400000000 ] - [ -0.0027317300000000, -0.0063965300000000, -0.0001166700000000 ] - [ -0.0031219100000000, -0.0068409100000000, 0.0004344200000000 ] - [ -0.0029890100000000, -0.0066629000000000, 0.0004188800000000 ] - [ 0.0096405200000000, -0.0073971100000000, -0.0036625200000000 ] - [ 0.0090121000000000, -0.0065030300000000, -0.0043675900000000 ] - [ 0.0093038600000000, -0.0067402800000000, -0.0038892000000000 ] - [ 0.0093854200000000, -0.0069841300000000, -0.0038820800000000 ] - [ -0.0104810500000000, -0.0071682000000000, 0.0028490500000000 ] - [ -0.0084294400000000, -0.0068247700000000, 0.0046200800000000 ] - [ -0.0094706800000000, -0.0070563000000000, 0.0038938900000000 ] - [ -0.0092486200000000, -0.0069017400000000, 0.0039532800000000 ] - [ 0.0002628300000000, 0.0051092600000000, -0.0046279000000000 ] - [ 0.0016735300000000, 0.0039730500000000, -0.0055775700000000 ] - [ 0.0011894400000000, 0.0037338000000000, -0.0054072700000000 ] - [ 0.0015793300000000, 0.0040050400000000, -0.0057236400000000 ] - [ -0.0027842700000000, -0.0055035800000000, -0.0031881900000000 ] - [ -0.0035949800000000, -0.0056528400000000, -0.0027914100000000 ] - [ -0.0028119600000000, -0.0055875800000000, -0.0030742600000000 ] - [ -0.0033398200000000, -0.0055519200000000, -0.0029784600000000 ] - [ -0.0003214300000000, 0.0012962800000000, 0.0004193200000000 ] - [ -0.0053494100000000, -0.0013874000000000, -0.0028085400000000 ] - [ 0.0019479200000000, 0.0004362800000000, -0.0011656600000000 ] - [ 0.0019464900000000, 0.0003850000000000, -0.0011857800000000 ] - [ -0.0076865200000000, 0.0050650600000000, -0.0040354500000000 ] - [ -0.0065147300000000, 0.0056438800000000, -0.0046293200000000 ] - [ -0.0071723200000000, 0.0053516400000000, -0.0043016800000000 ] - [ -0.0069704000000000, 0.0052681000000000, -0.0044572100000000 ] - [ -0.0024736700000000, 0.0012814800000000, 0.0019748400000000 ] - [ -0.0018003000000000, 0.0004422400000000, 0.0010530200000000 ] - [ -0.0022538900000000, 0.0005980100000000, 0.0014777100000000 ] - [ -0.0017972900000000, 0.0003835200000000, 0.0010999000000000 ] - [ 0.0048588300000000, 0.0049715100000000, 0.0046224600000000 ] - [ 0.0079379800000000, 0.0052863100000000, 0.0041569800000000 ] - [ 0.0069795500000000, 0.0053008800000000, 0.0044325300000000 ] - [ 0.0071614900000000, 0.0052706700000000, 0.0043835300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007539200000000, -0.0120431500000000, -0.0020400700000000 ] - [ 0.0006599000000000, 0.0002968100000000, -0.0005921900000000 ] - [ 0.0005899700000000, 0.0009314200000000, -0.0006251500000000 ] - [ 0.0006347800000000, 0.0004777000000000, -0.0006242300000000 ] - [ -0.0014730000000000, 0.0011255600000000, 0.0005251400000000 ] - [ -0.0002301000000000, 0.0004930100000000, 0.0005802600000000 ] - [ 0.0001912400000000, 0.0011321300000000, 0.0007155700000000 ] - [ -0.0011015600000000, 0.0004924700000000, 0.0006879300000000 ] - [ 0.0055730200000000, 0.0053790800000000, 0.0048436800000000 ] - [ 0.0041520000000000, 0.0057611000000000, 0.0034717200000000 ] - [ 0.0042982000000000, 0.0069854400000000, 0.0029086200000000 ] - [ 0.0044670800000000, 0.0063653600000000, 0.0035870700000000 ] - [ -0.0031430200000000, 0.0052994700000000, -0.0034410700000000 ] - [ -0.0051548600000000, 0.0061621000000000, -0.0041623100000000 ] - [ -0.0046704800000000, 0.0066493900000000, -0.0034174500000000 ] - [ -0.0040205600000000, 0.0067570700000000, -0.0032621900000000 ] - [ -0.0017084900000000, -0.0033032500000000, 0.0045260200000000 ] - [ -0.0025346400000000, -0.0050094900000000, 0.0028754300000000 ] - [ -0.0017351000000000, -0.0035611100000000, -0.0015136900000000 ] - [ -0.0023873600000000, -0.0050788700000000, 0.0028652700000000 ] - [ -0.0140667000000000, 0.0070226700000000, 0.0046212900000000 ] - [ -0.0111024200000000, 0.0073383300000000, 0.0052748200000000 ] - [ -0.0112984600000000, 0.0082575300000000, 0.0056361000000000 ] - [ -0.0120147700000000, 0.0085252100000000, 0.0055338800000000 ] - [ 0.0111607800000000, 0.0081551200000000, -0.0068208600000000 ] - [ 0.0117540000000000, 0.0082893500000000, -0.0054814800000000 ] - [ 0.0114975400000000, 0.0089405200000000, -0.0054736800000000 ] - [ 0.0118318400000000, 0.0080889100000000, -0.0054279100000000 ] - [ 0.0033229600000000, -0.0071660800000000, -0.0039800600000000 ] - [ 0.0019531900000000, -0.0059202200000000, -0.0039547300000000 ] - [ 0.0023404500000000, -0.0047306800000000, -0.0028002500000000 ] - [ 0.0024823100000000, -0.0048751200000000, -0.0027397300000000 ] - [ 0.0033190100000000, -0.0054163600000000, 0.0033194900000000 ] - [ 0.0026618500000000, -0.0048099200000000, 0.0034751400000000 ] - [ 0.0030484600000000, -0.0057445700000000, 0.0030628300000000 ] - [ 0.0030946100000000, -0.0058164600000000, 0.0029846300000000 ] - [ 0.0031845000000000, -0.0068858200000000, -0.0000182200000000 ] - [ 0.0030700300000000, -0.0067552900000000, -0.0003891900000000 ] - [ 0.0030458800000000, -0.0068869000000000, -0.0007839500000000 ] - [ 0.0030362800000000, -0.0067287100000000, -0.0004259000000000 ] - [ -0.0009722300000000, 0.0058830000000000, 0.0069458300000000 ] - [ -0.0014171400000000, 0.0044021000000000, 0.0062184900000000 ] - [ -0.0013098500000000, 0.0037199200000000, 0.0058134500000000 ] - [ -0.0014275300000000, 0.0037051900000000, 0.0056551400000000 ] - [ -0.0026464900000000, -0.0059585500000000, 0.0007060700000000 ] - [ -0.0028847300000000, -0.0062839700000000, 0.0005206700000000 ] - [ -0.0032337000000000, -0.0070283200000000, 0.0003688800000000 ] - [ -0.0031089200000000, -0.0071367600000000, 0.0003721100000000 ] - [ 0.0098531300000000, -0.0066462000000000, -0.0037075200000000 ] - [ 0.0086639200000000, -0.0067858600000000, -0.0042894600000000 ] - [ 0.0092850700000000, -0.0070554500000000, -0.0039912400000000 ] - [ 0.0096167000000000, -0.0071064800000000, -0.0036897000000000 ] - [ -0.0088499000000000, -0.0064088900000000, 0.0041713700000000 ] - [ -0.0096098400000000, -0.0067186400000000, 0.0036784100000000 ] - [ -0.0096159100000000, -0.0076114900000000, 0.0037173500000000 ] - [ -0.0093373200000000, -0.0070112600000000, 0.0039431600000000 ] - [ -0.0005398400000000, 0.0061754200000000, -0.0038803000000000 ] - [ 0.0014787300000000, 0.0039663200000000, -0.0057245100000000 ] - [ 0.0011797400000000, 0.0034197400000000, -0.0048008900000000 ] - [ 0.0014232300000000, 0.0039392800000000, -0.0057496800000000 ] - [ -0.0030280400000000, -0.0056090100000000, -0.0031364900000000 ] - [ -0.0033012600000000, -0.0059658000000000, -0.0035205700000000 ] - [ -0.0030965800000000, -0.0055959600000000, -0.0030271300000000 ] - [ -0.0030447300000000, -0.0059402100000000, -0.0020455000000000 ] - [ 0.0014460000000000, 0.0013259400000000, -0.0006651800000000 ] - [ 0.0034482600000000, 0.0009235700000000, -0.0006342200000000 ] - [ 0.0019390600000000, 0.0002387500000000, -0.0012298900000000 ] - [ 0.0019417700000000, 0.0002216300000000, -0.0012937000000000 ] - [ -0.0063693100000000, 0.0073481700000000, -0.0051049300000000 ] - [ -0.0071722000000000, 0.0054802400000000, -0.0043691200000000 ] - [ -0.0073988200000000, 0.0051479600000000, -0.0043627700000000 ] - [ -0.0070137300000000, 0.0051963800000000, -0.0044034900000000 ] - [ -0.0031692500000000, 0.0037229100000000, 0.0034295200000000 ] - [ -0.0019947600000000, 0.0004196700000000, 0.0012055700000000 ] - [ -0.0019995700000000, -0.0005985200000000, 0.0004788700000000 ] - [ -0.0018925600000000, 0.0004012500000000, 0.0011281600000000 ] - [ 0.0072549600000000, 0.0061390000000000, 0.0046907700000000 ] - [ 0.0070097200000000, 0.0053039700000000, 0.0044946600000000 ] - [ 0.0073882800000000, 0.0049484000000000, 0.0042335200000000 ] - [ 0.0070233300000000, 0.0052388000000000, 0.0043337000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004572100000000, 0.0126920700000000, 0.0008705200000000 ] - [ 0.0006063900000000, 0.0004828300000000, -0.0006439000000000 ] - [ 0.0006764200000000, -0.0001529600000000, -0.0006111400000000 ] - [ 0.0006309700000000, 0.0003020100000000, -0.0006124900000000 ] - [ 0.0002163200000000, -0.0003521100000000, 0.0007120400000000 ] - [ -0.0010386400000000, 0.0002877300000000, 0.0006566400000000 ] - [ -0.0014482700000000, -0.0003455400000000, 0.0005215000000000 ] - [ -0.0001668400000000, 0.0002871500000000, 0.0005488900000000 ] - [ 0.0031356600000000, 0.0069374900000000, 0.0023852900000000 ] - [ 0.0045575100000000, 0.0065563700000000, 0.0037610500000000 ] - [ 0.0044106900000000, 0.0053286000000000, 0.0043220100000000 ] - [ 0.0042414700000000, 0.0059477600000000, 0.0036473300000000 ] - [ -0.0055657700000000, 0.0070203100000000, -0.0037969300000000 ] - [ -0.0035473100000000, 0.0061494200000000, -0.0030742500000000 ] - [ -0.0040366400000000, 0.0056673900000000, -0.0038156200000000 ] - [ -0.0046886800000000, 0.0055583700000000, -0.0039717400000000 ] - [ -0.0032104100000000, -0.0068501300000000, 0.0012054600000000 ] - [ -0.0023937300000000, -0.0051415600000000, 0.0028877300000000 ] - [ -0.0031944300000000, -0.0065744100000000, 0.0072644200000000 ] - [ -0.0025417800000000, -0.0050743400000000, 0.0028978400000000 ] - [ -0.0093436100000000, 0.0091083900000000, 0.0062416500000000 ] - [ -0.0123096100000000, 0.0087985700000000, 0.0055897000000000 ] - [ -0.0121083900000000, 0.0078718700000000, 0.0052287700000000 ] - [ -0.0113959500000000, 0.0076052200000000, 0.0053293000000000 ] - [ 0.0122502900000000, 0.0079680400000000, -0.0040554700000000 ] - [ 0.0116557700000000, 0.0078394800000000, -0.0053821300000000 ] - [ 0.0119123300000000, 0.0071857600000000, -0.0053941800000000 ] - [ 0.0115766300000000, 0.0080424000000000, -0.0054370700000000 ] - [ 0.0015985300000000, -0.0029903900000000, -0.0017981100000000 ] - [ 0.0029798500000000, -0.0042372600000000, -0.0018231900000000 ] - [ 0.0025886100000000, -0.0054216100000000, -0.0029629300000000 ] - [ 0.0024457100000000, -0.0052773200000000, -0.0030223800000000 ] - [ 0.0027797600000000, -0.0057684400000000, 0.0028592000000000 ] - [ 0.0034374800000000, -0.0063764700000000, 0.0027012200000000 ] - [ 0.0030526600000000, -0.0054415900000000, 0.0031119600000000 ] - [ 0.0030051700000000, -0.0053696800000000, 0.0031902300000000 ] - [ 0.0029034000000000, -0.0065683100000000, -0.0008412600000000 ] - [ 0.0030172700000000, -0.0067013700000000, -0.0004699400000000 ] - [ 0.0030422300000000, -0.0065737600000000, -0.0000729500000000 ] - [ 0.0030527100000000, -0.0067309400000000, -0.0004328000000000 ] - [ -0.0019060400000000, 0.0020563400000000, 0.0046080100000000 ] - [ -0.0014852900000000, 0.0035275100000000, 0.0052982700000000 ] - [ -0.0015923200000000, 0.0042093500000000, 0.0057016700000000 ] - [ -0.0014735300000000, 0.0042237000000000, 0.0058605300000000 ] - [ -0.0034446600000000, -0.0075021000000000, 0.0001533200000000 ] - [ -0.0032041200000000, -0.0071761700000000, 0.0003400400000000 ] - [ -0.0028557800000000, -0.0064310900000000, 0.0004897100000000 ] - [ -0.0029791700000000, -0.0063218600000000, 0.0004871300000000 ] - [ 0.0087974700000000, -0.0071524600000000, -0.0041567800000000 ] - [ 0.0099899000000000, -0.0070141600000000, -0.0035727700000000 ] - [ 0.0093639200000000, -0.0067412400000000, -0.0038732900000000 ] - [ 0.0090342700000000, -0.0066903400000000, -0.0041734000000000 ] - [ -0.0097998600000000, -0.0073868600000000, 0.0036945600000000 ] - [ -0.0090384600000000, -0.0070792300000000, 0.0041871600000000 ] - [ -0.0090344600000000, -0.0061873100000000, 0.0041477300000000 ] - [ -0.0093129200000000, -0.0067866400000000, 0.0039205600000000 ] - [ 0.0034677600000000, 0.0016795400000000, -0.0077241800000000 ] - [ 0.0014224700000000, 0.0039613200000000, -0.0057904100000000 ] - [ 0.0017233900000000, 0.0045076400000000, -0.0067107400000000 ] - [ 0.0014787900000000, 0.0039902600000000, -0.0057650600000000 ] - [ -0.0030727300000000, -0.0055782900000000, -0.0030379600000000 ] - [ -0.0027987600000000, -0.0052203600000000, -0.0026510300000000 ] - [ -0.0030036300000000, -0.0055897800000000, -0.0031476000000000 ] - [ -0.0030564900000000, -0.0052482900000000, -0.0041244300000000 ] - [ 0.0024380900000000, -0.0004921300000000, -0.0016654900000000 ] - [ 0.0004489700000000, -0.0000796600000000, -0.0016939600000000 ] - [ 0.0019468800000000, 0.0005913700000000, -0.0011045700000000 ] - [ 0.0019450300000000, 0.0006089900000000, -0.0010411500000000 ] - [ -0.0077191300000000, 0.0032300000000000, -0.0036465500000000 ] - [ -0.0069309400000000, 0.0051290700000000, -0.0044363100000000 ] - [ -0.0067056900000000, 0.0054627300000000, -0.0044444700000000 ] - [ -0.0070883300000000, 0.0054146500000000, -0.0044034000000000 ] - [ -0.0007686100000000, -0.0027023500000000, -0.0011009300000000 ] - [ -0.0018919600000000, 0.0004115300000000, 0.0011284600000000 ] - [ -0.0018859900000000, 0.0014378900000000, 0.0018671600000000 ] - [ -0.0019939500000000, 0.0004286300000000, 0.0012062400000000 ] - [ 0.0068589800000000, 0.0044803000000000, 0.0040995800000000 ] - [ 0.0070916600000000, 0.0053066400000000, 0.0043130300000000 ] - [ 0.0067140700000000, 0.0056624600000000, 0.0045742200000000 ] - [ 0.0070802100000000, 0.0053713600000000, 0.0044728200000000 ]- atom: 1 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ 0.0002705800000000, -0.0010526700000000, -0.0128007300000000 ] - [ 0.0006468200000000, 0.0004155300000000, -0.0005783400000000 ] - [ 0.0006085200000000, 0.0003856900000000, -0.0006627500000000 ] - [ 0.0006493800000000, 0.0003852300000000, -0.0006024600000000 ] - [ -0.0006987600000000, 0.0003286100000000, 0.0003152800000000 ] - [ -0.0005761400000000, 0.0003030800000000, 0.0006003100000000 ] - [ -0.0006856000000000, 0.0004487800000000, 0.0003160300000000 ] - [ -0.0005746700000000, 0.0004453400000000, 0.0006002000000000 ] - [ 0.0043226600000000, 0.0062841200000000, 0.0067402200000000 ] - [ 0.0045433200000000, 0.0060891400000000, 0.0040683100000000 ] - [ 0.0044374300000000, 0.0060137300000000, 0.0038254400000000 ] - [ 0.0043880000000000, 0.0062459300000000, 0.0036736200000000 ] - [ -0.0045408400000000, 0.0065536700000000, -0.0006765300000000 ] - [ -0.0036143100000000, 0.0065621600000000, -0.0005387700000000 ] - [ -0.0044989500000000, 0.0059395800000000, -0.0034154000000000 ] - [ -0.0041281800000000, 0.0061343300000000, -0.0034343400000000 ] - [ -0.0008335400000000, -0.0033236300000000, 0.0022130800000000 ] - [ -0.0025293400000000, -0.0051242600000000, 0.0028293600000000 ] - [ -0.0020726500000000, -0.0059492300000000, 0.0025129500000000 ] - [ -0.0025228300000000, -0.0049958000000000, 0.0028122400000000 ] - [ -0.0098134400000000, 0.0085860500000000, 0.0065301600000000 ] - [ -0.0116503200000000, 0.0078725100000000, 0.0056833300000000 ] - [ -0.0119076500000000, 0.0080805800000000, 0.0053749400000000 ] - [ -0.0116441400000000, 0.0080659700000000, 0.0054450400000000 ] - [ 0.0118366200000000, 0.0059925800000000, -0.0037104200000000 ] - [ 0.0116991800000000, 0.0082830000000000, -0.0055415400000000 ] - [ 0.0113970600000000, 0.0083289800000000, -0.0051386000000000 ] - [ 0.0117504600000000, 0.0079487100000000, -0.0053120800000000 ] - [ 0.0054365700000000, -0.0062668600000000, -0.0031370100000000 ] - [ 0.0002418200000000, -0.0051500300000000, -0.0032109300000000 ] - [ 0.0025399600000000, -0.0051000300000000, -0.0029428700000000 ] - [ 0.0024758700000000, -0.0050739800000000, -0.0029174000000000 ] - [ 0.0035039900000000, -0.0057843900000000, 0.0029652800000000 ] - [ 0.0026938800000000, -0.0056919700000000, 0.0025206500000000 ] - [ 0.0030020500000000, -0.0055693300000000, 0.0030860100000000 ] - [ 0.0030843900000000, -0.0055923700000000, 0.0030755000000000 ] - [ 0.0030181500000000, -0.0062712700000000, -0.0006900500000000 ] - [ 0.0030953100000000, -0.0068401600000000, -0.0004338900000000 ] - [ 0.0030105000000000, -0.0071050800000000, -0.0006168800000000 ] - [ 0.0029824700000000, -0.0066017500000000, -0.0005028300000000 ] - [ -0.0007897400000000, 0.0057730200000000, 0.0072102900000000 ] - [ -0.0013697700000000, 0.0036214400000000, 0.0051121100000000 ] - [ -0.0014609700000000, 0.0039507600000000, 0.0057931900000000 ] - [ -0.0015029300000000, 0.0039664800000000, 0.0057073900000000 ] - [ -0.0033041000000000, -0.0067932800000000, 0.0001654200000000 ] - [ -0.0029124400000000, -0.0067720500000000, 0.0002077200000000 ] - [ -0.0029748800000000, -0.0066298800000000, 0.0004553100000000 ] - [ -0.0030895200000000, -0.0067697100000000, 0.0003901400000000 ] - [ 0.0086882000000000, -0.0067157900000000, -0.0043280600000000 ] - [ 0.0089932000000000, -0.0068998300000000, -0.0044062900000000 ] - [ 0.0093333800000000, -0.0069249000000000, -0.0040018800000000 ] - [ 0.0092683700000000, -0.0068461700000000, -0.0039582500000000 ] - [ -0.0095734500000000, -0.0069108700000000, 0.0044855700000000 ] - [ -0.0096702300000000, -0.0068350300000000, 0.0035841700000000 ] - [ -0.0094067300000000, -0.0071746300000000, 0.0036641100000000 ] - [ -0.0093194300000000, -0.0068594900000000, 0.0039055200000000 ] - [ -0.0009171700000000, 0.0063752400000000, -0.0031072600000000 ] - [ 0.0014467300000000, 0.0040560000000000, -0.0058475400000000 ] - [ 0.0013840200000000, 0.0042070000000000, -0.0057082400000000 ] - [ 0.0014376100000000, 0.0039078900000000, -0.0057756000000000 ] - [ -0.0030717600000000, -0.0055493700000000, -0.0031142100000000 ] - [ -0.0031436400000000, -0.0056716900000000, -0.0036779000000000 ] - [ -0.0030559100000000, -0.0056645100000000, -0.0031600300000000 ] - [ -0.0032144800000000, -0.0054410300000000, -0.0031012000000000 ] - [ 0.0012789100000000, 0.0006865400000000, -0.0004170700000000 ] - [ 0.0019705600000000, 0.0004466500000000, -0.0011855000000000 ] - [ 0.0019413000000000, 0.0004343300000000, -0.0011351200000000 ] - [ 0.0019182800000000, 0.0004197200000000, -0.0011549500000000 ] - [ -0.0070921500000000, 0.0036300300000000, -0.0039864000000000 ] - [ -0.0069779500000000, 0.0054138600000000, -0.0045309700000000 ] - [ -0.0069046700000000, 0.0053512600000000, -0.0045057900000000 ] - [ -0.0071187400000000, 0.0052711800000000, -0.0044060100000000 ] - [ -0.0021998700000000, 0.0009958400000000, 0.0016335800000000 ] - [ -0.0019132500000000, 0.0003757000000000, 0.0011874400000000 ] - [ -0.0021105600000000, 0.0001086600000000, 0.0015452000000000 ] - [ -0.0019353700000000, 0.0004538200000000, 0.0011414600000000 ] - [ 0.0065216200000000, 0.0049623100000000, 0.0043308000000000 ] - [ 0.0073351500000000, 0.0052964200000000, 0.0040376500000000 ] - [ 0.0071957800000000, 0.0052029900000000, 0.0042580900000000 ] - [ 0.0069729700000000, 0.0053506000000000, 0.0043689800000000 ]- atom: 1 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ 0.0008652200000000, 0.0018656200000000, 0.0116373800000000 ] - [ 0.0006163700000000, 0.0003641500000000, -0.0006574700000000 ] - [ 0.0006543500000000, 0.0003942200000000, -0.0005732500000000 ] - [ 0.0006137300000000, 0.0003951000000000, -0.0006333700000000 ] - [ -0.0005656700000000, 0.0004539800000000, 0.0009203300000000 ] - [ -0.0006863000000000, 0.0004783400000000, 0.0006357200000000 ] - [ -0.0005799700000000, 0.0003290100000000, 0.0009199800000000 ] - [ -0.0006867600000000, 0.0003342900000000, 0.0006355000000000 ] - [ 0.0043910500000000, 0.0060230700000000, 0.0004924100000000 ] - [ 0.0041662600000000, 0.0062288100000000, 0.0031649500000000 ] - [ 0.0042709900000000, 0.0063062100000000, 0.0034082700000000 ] - [ 0.0043215100000000, 0.0060728100000000, 0.0035580100000000 ] - [ -0.0041715000000000, 0.0057680800000000, -0.0065605300000000 ] - [ -0.0051063400000000, 0.0057599300000000, -0.0066927700000000 ] - [ -0.0042104500000000, 0.0063780600000000, -0.0038157000000000 ] - [ -0.0045806400000000, 0.0061821000000000, -0.0037974000000000 ] - [ -0.0040910800000000, -0.0068236300000000, 0.0035598100000000 ] - [ -0.0023971400000000, -0.0050232700000000, 0.0029389300000000 ] - [ -0.0028583700000000, -0.0041981300000000, 0.0032792200000000 ] - [ -0.0024035000000000, -0.0051515700000000, 0.0029562500000000 ] - [ -0.0135973600000000, 0.0075351600000000, 0.0043387900000000 ] - [ -0.0117652700000000, 0.0082524600000000, 0.0051795900000000 ] - [ -0.0115075900000000, 0.0080441200000000, 0.0054891200000000 ] - [ -0.0117713200000000, 0.0080583000000000, 0.0054185600000000 ] - [ 0.0115881400000000, 0.0101558700000000, -0.0071721400000000 ] - [ 0.0117123100000000, 0.0078399500000000, -0.0053225200000000 ] - [ 0.0120184700000000, 0.0077951700000000, -0.0057269800000000 ] - [ 0.0116642000000000, 0.0081759700000000, -0.0055513600000000 ] - [ -0.0004927100000000, -0.0038869500000000, -0.0026425500000000 ] - [ 0.0046724300000000, -0.0050089100000000, -0.0025889000000000 ] - [ 0.0023868200000000, -0.0050475700000000, -0.0028255900000000 ] - [ 0.0024510800000000, -0.0050733800000000, -0.0028507500000000 ] - [ 0.0025859300000000, -0.0053930000000000, 0.0032416200000000 ] - [ 0.0034062400000000, -0.0054935300000000, 0.0036548200000000 ] - [ 0.0030994600000000, -0.0056159300000000, 0.0030901700000000 ] - [ 0.0030170900000000, -0.0055932300000000, 0.0031006200000000 ] - [ 0.0030725600000000, -0.0071913300000000, -0.0001718300000000 ] - [ 0.0029970700000000, -0.0066215900000000, -0.0004254600000000 ] - [ 0.0030791200000000, -0.0063569800000000, -0.0002428900000000 ] - [ 0.0031086800000000, -0.0068597400000000, -0.0003564200000000 ] - [ -0.0020499500000000, 0.0022003600000000, 0.0043839200000000 ] - [ -0.0015223700000000, 0.0043036600000000, 0.0064166800000000 ] - [ -0.0014358900000000, 0.0039718300000000, 0.0057267500000000 ] - [ -0.0013937400000000, 0.0039559500000000, 0.0058125200000000 ] - [ -0.0027871600000000, -0.0066672100000000, 0.0006936700000000 ] - [ -0.0031777700000000, -0.0066878000000000, 0.0006538300000000 ] - [ -0.0031158800000000, -0.0068311800000000, 0.0004035700000000 ] - [ -0.0030017800000000, -0.0066912000000000, 0.0004695300000000 ] - [ 0.0099564000000000, -0.0070818600000000, -0.0035358100000000 ] - [ 0.0096537800000000, -0.0068973400000000, -0.0034564700000000 ] - [ 0.0093118700000000, -0.0068732900000000, -0.0038611500000000 ] - [ 0.0093768500000000, -0.0069523200000000, -0.0039058900000000 ] - [ -0.0091041000000000, -0.0068683800000000, 0.0033055200000000 ] - [ -0.0089719300000000, -0.0069633200000000, 0.0042813100000000 ] - [ -0.0092391600000000, -0.0066238900000000, 0.0041984700000000 ] - [ -0.0093259500000000, -0.0069385700000000, 0.0039570800000000 ] - [ 0.0038457100000000, 0.0014471900000000, -0.0084933800000000 ] - [ 0.0014501100000000, 0.0038665400000000, -0.0056720900000000 ] - [ 0.0015142200000000, 0.0037149600000000, -0.0058154200000000 ] - [ 0.0014588900000000, 0.0040145000000000, -0.0057433900000000 ] - [ -0.0030298100000000, -0.0056363900000000, -0.0030618500000000 ] - [ -0.0029570000000000, -0.0055112400000000, -0.0024994000000000 ] - [ -0.0030451700000000, -0.0055214800000000, -0.0030152300000000 ] - [ -0.0028863900000000, -0.0057457500000000, -0.0030783400000000 ] - [ 0.0025942400000000, 0.0001510700000000, -0.0019049800000000 ] - [ 0.0019288100000000, 0.0003947100000000, -0.0011318200000000 ] - [ 0.0019408400000000, 0.0003994500000000, -0.0011934000000000 ] - [ 0.0019636700000000, 0.0004140400000000, -0.0011735500000000 ] - [ -0.0069849100000000, 0.0069332700000000, -0.0047563900000000 ] - [ -0.0071148800000000, 0.0052011200000000, -0.0042662000000000 ] - [ -0.0071897800000000, 0.0052617900000000, -0.0042921300000000 ] - [ -0.0069763100000000, 0.0053424500000000, -0.0043920700000000 ] - [ -0.0016789200000000, -0.0001675000000000, 0.0006787900000000 ] - [ -0.0019688700000000, 0.0004582800000000, 0.0011401000000000 ] - [ -0.0017708300000000, 0.0007228800000000, 0.0007795900000000 ] - [ -0.0019463900000000, 0.0003799400000000, 0.0011863900000000 ] - [ 0.0076092100000000, 0.0056815800000000, 0.0044215600000000 ] - [ 0.0067626500000000, 0.0053171100000000, 0.0047585200000000 ] - [ 0.0068990700000000, 0.0054108100000000, 0.0045399400000000 ] - [ 0.0071215300000000, 0.0052631800000000, 0.0044290500000000 ]- atom: 9 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ -0.0008982300000000, 0.0016074800000000, -0.0007162300000000 ] - [ 0.0015970700000000, 0.0001867700000000, -0.0003895100000000 ] - [ 0.0005381900000000, 0.0003335200000000, -0.0005380600000000 ] - [ 0.0008613300000000, 0.0005036700000000, -0.0005751600000000 ] - [ 0.0003466900000000, -0.0008206000000000, 0.0004703200000000 ] - [ 0.0003458200000000, 0.0011928900000000, 0.0013997500000000 ] - [ -0.0006569300000000, 0.0007069200000000, 0.0004711400000000 ] - [ -0.0006209800000000, 0.0000568300000000, 0.0008442800000000 ] - [ -0.0452828600000000, 0.0063574000000000, 0.0076199900000000 ] - [ 0.0101215600000000, 0.0069501400000000, 0.0037278400000000 ] - [ 0.0036185900000000, 0.0058664400000000, 0.0032232500000000 ] - [ 0.0054495800000000, 0.0062669100000000, 0.0037333300000000 ] - [ -0.0027895100000000, 0.0127950300000000, -0.0029787000000000 ] - [ -0.0054690600000000, 0.0013989400000000, -0.0055742300000000 ] - [ -0.0028098100000000, 0.0048464400000000, -0.0030050600000000 ] - [ -0.0054913400000000, 0.0122613700000000, -0.0045949400000000 ] - [ -0.0285255100000000, -0.0106683300000000, -0.0031582000000000 ] - [ -0.0018041000000000, -0.0047790900000000, 0.0032961600000000 ] - [ -0.0021926700000000, -0.0050083100000000, 0.0026765300000000 ] - [ -0.0023256300000000, -0.0053497500000000, 0.0030304200000000 ] - [ -0.0003886900000000, 0.0068679600000000, 0.0032442200000000 ] - [ 0.0022312700000000, -0.0001634300000000, 0.0087087700000000 ] - [ -0.0125713500000000, 0.0080661600000000, 0.0053580800000000 ] - [ -0.0110651600000000, 0.0082893700000000, 0.0062501600000000 ] - [ 0.0082108500000000, 0.0080897400000000, -0.0056559000000000 ] - [ 0.0140480100000000, 0.0084926200000000, -0.0050824200000000 ] - [ 0.0121065900000000, 0.0056322200000000, 0.0047356700000000 ] - [ 0.0127008000000000, 0.0078966000000000, -0.0052306100000000 ] - [ 0.0023921300000000, -0.0028230300000000, -0.0031458500000000 ] - [ 0.0019984200000000, -0.0073211600000000, -0.0013052500000000 ] - [ 0.0030284000000000, -0.0052743600000000, -0.0030041900000000 ] - [ 0.0011325600000000, -0.0043568400000000, -0.0026299200000000 ] - [ 0.0031452100000000, -0.0037483900000000, 0.0029634800000000 ] - [ 0.0018361600000000, -0.0068717700000000, 0.0034382700000000 ] - [ 0.0036917500000000, -0.0065044900000000, 0.0029609300000000 ] - [ 0.0028104100000000, -0.0053693800000000, 0.0031657500000000 ] - [ 0.0037208100000000, -0.0067240000000000, -0.0002066100000000 ] - [ 0.0025119300000000, -0.0066292900000000, -0.0006885100000000 ] - [ 0.0118578200000000, -0.0193411200000000, -0.0072499800000000 ] - [ 0.0026493900000000, -0.0061347000000000, -0.0007160500000000 ] - [ -0.0016688200000000, 0.0028800300000000, 0.0058025600000000 ] - [ -0.0016506000000000, 0.0060684200000000, 0.0055632900000000 ] - [ -0.0015404200000000, 0.0039106800000000, 0.0055376400000000 ] - [ -0.0010124100000000, 0.0030930700000000, 0.0057074300000000 ] - [ -0.0048180000000000, -0.0107845700000000, 0.0019227200000000 ] - [ -0.0065241100000000, -0.0032352500000000, -0.0000213300000000 ] - [ -0.0029521400000000, -0.0065494600000000, 0.0004600500000000 ] - [ -0.0035004000000000, -0.0084615300000000, 0.0000495100000000 ] - [ 0.0060379700000000, -0.0057521200000000, -0.0046868400000000 ] - [ 0.0145091700000000, 0.0035625300000000, 0.0030431600000000 ] - [ 0.0092876500000000, -0.0075603300000000, -0.0038927400000000 ] - [ 0.0095273500000000, -0.0066996500000000, -0.0039115600000000 ] - [ -0.0062798100000000, -0.0080993000000000, 0.0032888400000000 ] - [ -0.0105215900000000, -0.0075153900000000, 0.0038874700000000 ] - [ -0.0067050200000000, -0.0046090400000000, 0.0026478500000000 ] - [ -0.0101400600000000, -0.0070645400000000, 0.0036045400000000 ] - [ 0.0137475100000000, 0.0079571400000000, -0.0025778600000000 ] - [ 0.0005066400000000, 0.0037922100000000, -0.0067884200000000 ] - [ 0.0017862300000000, 0.0041859900000000, -0.0055647000000000 ] - [ 0.0010660700000000, 0.0038145100000000, -0.0059694400000000 ] - [ -0.0042383800000000, -0.0063391200000000, -0.0025726300000000 ] - [ 0.0259313400000000, 0.0030112400000000, -0.0134523400000000 ] - [ -0.0037383200000000, -0.0059005800000000, -0.0033437500000000 ] - [ -0.0025918200000000, -0.0054272200000000, -0.0029125700000000 ] - [ 0.0011939600000000, -0.0003516000000000, -0.0006570600000000 ] - [ 0.0022708900000000, 0.0010382300000000, -0.0021488100000000 ] - [ 0.0018082200000000, 0.0005319600000000, -0.0010280000000000 ] - [ 0.0022284600000000, 0.0003832600000000, -0.0013958200000000 ] - [ -0.0107337300000000, 0.0040648300000000, -0.0046517800000000 ] - [ -0.0116720800000000, 0.0055870600000000, -0.0045374700000000 ] - [ -0.0068082400000000, 0.0053124000000000, -0.0044502000000000 ] - [ -0.0072738200000000, 0.0053727000000000, -0.0044772300000000 ] - [ -0.0017880300000000, 0.0002650400000000, 0.0012244700000000 ] - [ -0.0021483000000000, 0.0004622400000000, 0.0011856700000000 ] - [ 0.0031768400000000, 0.0012108800000000, 0.0023330200000000 ] - [ -0.0023788700000000, 0.0004100700000000, 0.0011036800000000 ] - [ 0.0086712000000000, 0.0044450800000000, 0.0042676200000000 ] - [ 0.0052922400000000, 0.0059029900000000, 0.0048960400000000 ] - [ 0.0077172700000000, 0.0049576200000000, 0.0031776300000000 ] - [ 0.0058664600000000, 0.0053521800000000, 0.0044644300000000 ]- atom: 9 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ 0.0021614300000000, -0.0008297100000000, -0.0005251200000000 ] - [ -0.0003302700000000, 0.0005920400000000, -0.0008456400000000 ] - [ 0.0007278600000000, 0.0004460300000000, -0.0006984600000000 ] - [ 0.0004041500000000, 0.0002771500000000, -0.0006602500000000 ] - [ -0.0016167900000000, 0.0016024300000000, 0.0007592000000000 ] - [ -0.0016077400000000, -0.0004142300000000, -0.0001739800000000 ] - [ -0.0006098700000000, 0.0000751200000000, 0.0007635100000000 ] - [ -0.0006418400000000, 0.0007235900000000, 0.0003922600000000 ] - [ 0.0545836900000000, 0.0067769200000000, -0.0005027500000000 ] - [ -0.0014089200000000, 0.0053498700000000, 0.0035024600000000 ] - [ 0.0050916900000000, 0.0064536700000000, 0.0040163700000000 ] - [ 0.0032633000000000, 0.0060554600000000, 0.0034974100000000 ] - [ -0.0059012400000000, -0.0003955600000000, -0.0042611100000000 ] - [ -0.0031900800000000, 0.0109546200000000, -0.0016576800000000 ] - [ -0.0059214500000000, 0.0074670800000000, -0.0042244400000000 ] - [ -0.0032117700000000, 0.0000604800000000, -0.0026287800000000 ] - [ 0.0236043900000000, 0.0005882600000000, 0.0088048700000000 ] - [ -0.0031197600000000, -0.0053758200000000, 0.0024784600000000 ] - [ -0.0027235000000000, -0.0051509800000000, 0.0030898200000000 ] - [ -0.0026016400000000, -0.0048034800000000, 0.0027451300000000 ] - [ -0.0229817400000000, 0.0092226500000000, 0.0074756200000000 ] - [ -0.0257105600000000, 0.0162380000000000, 0.0020339500000000 ] - [ -0.0108500700000000, 0.0080713900000000, 0.0055049700000000 ] - [ -0.0123437200000000, 0.0078427600000000, 0.0046153000000000 ] - [ 0.0151431900000000, 0.0080295400000000, -0.0051996000000000 ] - [ 0.0093680600000000, 0.0076450200000000, -0.0057812300000000 ] - [ 0.0113225600000000, 0.0105169200000000, -0.0156469400000000 ] - [ 0.0107185400000000, 0.0082253300000000, -0.0056236400000000 ] - [ 0.0025354000000000, -0.0073325100000000, -0.0026349800000000 ] - [ 0.0029654500000000, -0.0028070200000000, -0.0044624900000000 ] - [ 0.0019014800000000, -0.0048755800000000, -0.0027731200000000 ] - [ 0.0037936400000000, -0.0057947900000000, -0.0031432700000000 ] - [ 0.0029220800000000, -0.0074271900000000, 0.0031962000000000 ] - [ 0.0042652900000000, -0.0043159900000000, 0.0027531300000000 ] - [ 0.0024136700000000, -0.0046795400000000, 0.0032192100000000 ] - [ 0.0032935700000000, -0.0058205400000000, 0.0030102700000000 ] - [ 0.0023717300000000, -0.0067350200000000, -0.0006597900000000 ] - [ 0.0035734700000000, -0.0068306200000000, -0.0001760200000000 ] - [ -0.0057683600000000, 0.0056484700000000, 0.0063790500000000 ] - [ 0.0034358200000000, -0.0073177500000000, -0.0001509600000000 ] - [ -0.0012306900000000, 0.0050434200000000, 0.0057218400000000 ] - [ -0.0012644300000000, 0.0018477200000000, 0.0059562300000000 ] - [ -0.0013546300000000, 0.0040112000000000, 0.0059825000000000 ] - [ -0.0018878600000000, 0.0048302600000000, 0.0058079300000000 ] - [ -0.0012437000000000, -0.0027150100000000, -0.0010082400000000 ] - [ 0.0004851800000000, -0.0102632400000000, 0.0009115400000000 ] - [ -0.0031337300000000, -0.0069079800000000, 0.0004049700000000 ] - [ -0.0025911100000000, -0.0050022800000000, 0.0008143700000000 ] - [ 0.0126085000000000, -0.0080288900000000, -0.0031631800000000 ] - [ 0.0038148800000000, -0.0175657000000000, -0.0112855700000000 ] - [ 0.0093670200000000, -0.0062496300000000, -0.0039673900000000 ] - [ 0.0091226200000000, -0.0071023600000000, -0.0039526200000000 ] - [ -0.0123460800000000, -0.0056509700000000, 0.0045784400000000 ] - [ -0.0081360900000000, -0.0062886500000000, 0.0039771700000000 ] - [ -0.0119516600000000, -0.0091901300000000, 0.0052062100000000 ] - [ -0.0085128600000000, -0.0067323400000000, 0.0042563900000000 ] - [ -0.0107346300000000, -0.0000593700000000, -0.0087150800000000 ] - [ 0.0023895200000000, 0.0041350500000000, -0.0047269000000000 ] - [ 0.0011145500000000, 0.0037493700000000, -0.0059502700000000 ] - [ 0.0018302700000000, 0.0041084000000000, -0.0055475800000000 ] - [ -0.0018663700000000, -0.0048442600000000, -0.0036084100000000 ] - [ -0.0325754300000000, -0.0146398200000000, 0.0079263900000000 ] - [ -0.0023666400000000, -0.0052919400000000, -0.0028365000000000 ] - [ -0.0035102800000000, -0.0057594000000000, -0.0032677400000000 ] - [ 0.0026888500000000, 0.0011857000000000, -0.0016587200000000 ] - [ 0.0016112600000000, -0.0002117900000000, -0.0001763300000000 ] - [ 0.0020782400000000, 0.0002976300000000, -0.0013012600000000 ] - [ 0.0016564900000000, 0.0004484200000000, -0.0009329700000000 ] - [ -0.0032643100000000, 0.0065450800000000, -0.0042212200000000 ] - [ -0.0024508600000000, 0.0050435100000000, -0.0042529400000000 ] - [ -0.0072851100000000, 0.0052985000000000, -0.0043563700000000 ] - [ -0.0068258800000000, 0.0052375500000000, -0.0043282400000000 ] - [ -0.0020979700000000, 0.0005670900000000, 0.0011069400000000 ] - [ -0.0017369000000000, 0.0003694500000000, 0.0011420400000000 ] - [ -0.0070610500000000, -0.0003726100000000, 0.0000156900000000 ] - [ -0.0015057700000000, 0.0004242700000000, 0.0012225900000000 ] - [ 0.0054367600000000, 0.0061614600000000, 0.0045349800000000 ] - [ 0.0087997600000000, 0.0047054000000000, 0.0039071000000000 ] - [ 0.0063888600000000, 0.0056509700000000, 0.0056404500000000 ] - [ 0.0082201100000000, 0.0052594600000000, 0.0043367800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010940400000000, -0.0004009400000000, -0.0004674900000000 ] - [ 0.0004774100000000, -0.0000105800000000, -0.0006957900000000 ] - [ 0.0007539300000000, 0.0012224300000000, -0.0007588900000000 ] - [ 0.0005341600000000, 0.0006012500000000, -0.0005358700000000 ] - [ -0.0006965300000000, -0.0004672100000000, 0.0002206300000000 ] - [ 0.0001043100000000, 0.0003944000000000, 0.0002481700000000 ] - [ -0.0003669100000000, 0.0008813000000000, 0.0008497100000000 ] - [ -0.0008784100000000, 0.0009921200000000, 0.0006317900000000 ] - [ 0.0039390600000000, -0.0649925500000000, 0.0108223900000000 ] - [ 0.0051513100000000, 0.0044429100000000, 0.0042791000000000 ] - [ 0.0040579700000000, 0.0097561500000000, 0.0024226500000000 ] - [ 0.0044596700000000, 0.0080343300000000, 0.0029639600000000 ] - [ -0.0030365300000000, 0.0091076000000000, -0.0047853100000000 ] - [ -0.0104990100000000, 0.0087790200000000, -0.0047117300000000 ] - [ -0.0109658000000000, 0.0091148500000000, -0.0024662100000000 ] - [ 0.0004194600000000, 0.0087707000000000, -0.0018353100000000 ] - [ -0.0100928400000000, -0.0062313500000000, -0.0083938000000000 ] - [ -0.0025048200000000, -0.0050069100000000, 0.0028640700000000 ] - [ -0.0038291000000000, -0.0030523700000000, 0.0039837600000000 ] - [ -0.0022474400000000, -0.0044592600000000, 0.0030122100000000 ] - [ -0.0099141600000000, 0.0059176400000000, 0.0016685400000000 ] - [ -0.0079863900000000, -0.0007992100000000, 0.0013732400000000 ] - [ -0.0114079900000000, 0.0094099300000000, 0.0063568400000000 ] - [ -0.0127351300000000, 0.0096316800000000, 0.0059984500000000 ] - [ 0.0200589200000000, 0.0130355900000000, -0.0072470500000000 ] - [ 0.0110938800000000, 0.0088432900000000, -0.0062640700000000 ] - [ 0.0156581900000000, 0.0195636200000000, -0.0242498000000000 ] - [ 0.0116003400000000, 0.0068982100000000, -0.0050110400000000 ] - [ 0.0026765100000000, -0.0055511400000000, -0.0028142000000000 ] - [ -0.0033594400000000, -0.0095391700000000, -0.0057946000000000 ] - [ 0.0027245000000000, -0.0037181700000000, -0.0033919700000000 ] - [ 0.0032244900000000, -0.0048716000000000, -0.0023792600000000 ] - [ 0.0080872800000000, -0.0046276200000000, 0.0049362400000000 ] - [ 0.0027970100000000, -0.0051561700000000, 0.0038546500000000 ] - [ 0.0026291800000000, -0.0054113900000000, 0.0031301700000000 ] - [ 0.0039150100000000, -0.0071929900000000, 0.0020136000000000 ] - [ 0.0031004400000000, -0.0088689500000000, 0.0002525700000000 ] - [ 0.0037045800000000, -0.0076183700000000, -0.0002813900000000 ] - [ -0.0105658600000000, 0.0233049900000000, 0.0140348700000000 ] - [ 0.0026494500000000, -0.0059156300000000, -0.0006170500000000 ] - [ -0.0017608900000000, 0.0041731500000000, 0.0059405400000000 ] - [ 0.0006934200000000, 0.0053915400000000, 0.0069853300000000 ] - [ -0.0006691900000000, 0.0030177500000000, 0.0065094900000000 ] - [ -0.0016635600000000, 0.0035611600000000, 0.0051690700000000 ] - [ -0.0051984500000000, -0.0074965200000000, 0.0023143100000000 ] - [ -0.0017417300000000, -0.0045244600000000, 0.0013499500000000 ] - [ -0.0032653400000000, -0.0072215300000000, 0.0003629100000000 ] - [ -0.0034373100000000, -0.0081829600000000, 0.0001052900000000 ] - [ 0.0081270600000000, -0.0055921600000000, -0.0038974200000000 ] - [ 0.0150491200000000, 0.0071719300000000, 0.0059614900000000 ] - [ 0.0096742000000000, -0.0080586500000000, -0.0039045900000000 ] - [ 0.0099959600000000, -0.0079060200000000, -0.0037329000000000 ] - [ -0.0129387900000000, -0.0118772300000000, 0.0060026700000000 ] - [ -0.0094508900000000, -0.0072253600000000, 0.0042525200000000 ] - [ -0.0123958800000000, -0.0095963200000000, 0.0053385900000000 ] - [ -0.0083214200000000, -0.0070392200000000, 0.0045569700000000 ] - [ 0.0022561000000000, 0.0123115600000000, -0.0091211900000000 ] - [ 0.0012788600000000, 0.0042932300000000, -0.0059510100000000 ] - [ 0.0008340000000000, 0.0014586100000000, -0.0058505100000000 ] - [ 0.0012686900000000, 0.0033004200000000, -0.0057184900000000 ] - [ -0.0033428600000000, -0.0055211800000000, -0.0034641300000000 ] - [ 0.0082933300000000, 0.0069482400000000, -0.0105448100000000 ] - [ -0.0030660900000000, -0.0061425300000000, -0.0029087700000000 ] - [ -0.0029861600000000, -0.0066012300000000, -0.0025969300000000 ] - [ 0.0017758400000000, 0.0005647600000000, -0.0007251000000000 ] - [ 0.0024888200000000, 0.0016714000000000, -0.0000957800000000 ] - [ 0.0021235600000000, -0.0004104000000000, -0.0014079500000000 ] - [ 0.0018284700000000, 0.0000429000000000, -0.0015999900000000 ] - [ -0.0096041800000000, 0.0084780900000000, -0.0008759100000000 ] - [ -0.0084320900000000, 0.0072741300000000, -0.0046729500000000 ] - [ -0.0078418000000000, 0.0045169800000000, -0.0040842100000000 ] - [ -0.0073575700000000, 0.0046289500000000, -0.0042340600000000 ] - [ -0.0018154900000000, -0.0001110200000000, 0.0007867600000000 ] - [ -0.0019441700000000, 0.0001004300000000, 0.0012540700000000 ] - [ -0.0005636200000000, 0.0008227100000000, 0.0032308900000000 ] - [ -0.0019615800000000, 0.0006601800000000, 0.0010016000000000 ] - [ 0.0057369500000000, 0.0047943300000000, 0.0042031600000000 ] - [ 0.0076793500000000, 0.0051350300000000, 0.0044658800000000 ] - [ 0.0100082600000000, 0.0028429000000000, 0.0080687900000000 ] - [ 0.0068223000000000, 0.0055359900000000, 0.0043096200000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001859900000000, 0.0011588700000000, -0.0007651900000000 ] - [ 0.0007838800000000, 0.0007847300000000, -0.0005412200000000 ] - [ 0.0005119900000000, -0.0004324900000000, -0.0004757700000000 ] - [ 0.0007327900000000, 0.0001810900000000, -0.0007001800000000 ] - [ -0.0005828000000000, 0.0012535600000000, 0.0010128400000000 ] - [ -0.0013608000000000, 0.0003815900000000, 0.0009897100000000 ] - [ -0.0008963500000000, -0.0001005400000000, 0.0003896400000000 ] - [ -0.0003917800000000, -0.0002066500000000, 0.0006036100000000 ] - [ 0.0043444700000000, 0.0793055000000000, -0.0035027000000000 ] - [ 0.0035514700000000, 0.0078588900000000, 0.0029481600000000 ] - [ 0.0046452400000000, 0.0025920800000000, 0.0047989100000000 ] - [ 0.0042483400000000, 0.0042934200000000, 0.0042674600000000 ] - [ -0.0056580500000000, 0.0031990000000000, -0.0024657500000000 ] - [ 0.0017014100000000, 0.0035666200000000, -0.0025366700000000 ] - [ 0.0022244500000000, 0.0032066200000000, -0.0047702300000000 ] - [ -0.0091356200000000, 0.0035597000000000, -0.0053916500000000 ] - [ 0.0051693500000000, -0.0038859900000000, 0.0141807800000000 ] - [ -0.0024247700000000, -0.0051477600000000, 0.0029037000000000 ] - [ -0.0011210600000000, -0.0070793600000000, 0.0017982000000000 ] - [ -0.0026785900000000, -0.0056911600000000, 0.0027543000000000 ] - [ -0.0135746300000000, 0.0101664900000000, 0.0091170300000000 ] - [ -0.0153467900000000, 0.0168143000000000, 0.0094967700000000 ] - [ -0.0119913900000000, 0.0067315200000000, 0.0045124200000000 ] - [ -0.0106837500000000, 0.0065143100000000, 0.0048730300000000 ] - [ 0.0034732200000000, 0.0031667900000000, -0.0036292700000000 ] - [ 0.0122999700000000, 0.0072934200000000, -0.0046051600000000 ] - [ 0.0077759300000000, -0.0035262800000000, 0.0134155500000000 ] - [ 0.0118174000000000, 0.0092318400000000, -0.0058471800000000 ] - [ 0.0022563200000000, -0.0046232200000000, -0.0029601200000000 ] - [ 0.0082231200000000, -0.0006777700000000, -0.0000105900000000 ] - [ 0.0021944400000000, -0.0064205100000000, -0.0023781300000000 ] - [ 0.0016993600000000, -0.0052711800000000, -0.0033895700000000 ] - [ -0.0019174700000000, -0.0065312400000000, 0.0012662400000000 ] - [ 0.0033052700000000, -0.0060189800000000, 0.0023326800000000 ] - [ 0.0034828000000000, -0.0057772000000000, 0.0030534600000000 ] - [ 0.0021904100000000, -0.0039996000000000, 0.0041639400000000 ] - [ 0.0029843000000000, -0.0046086900000000, -0.0011126000000000 ] - [ 0.0023926400000000, -0.0058437900000000, -0.0005838300000000 ] - [ 0.0174476500000000, -0.0386062800000000, -0.0151326000000000 ] - [ 0.0034384700000000, -0.0075379200000000, -0.0002498100000000 ] - [ -0.0011428900000000, 0.0037632800000000, 0.0055786800000000 ] - [ -0.0035651000000000, 0.0025501300000000, 0.0045453600000000 ] - [ -0.0022185200000000, 0.0048974100000000, 0.0050075000000000 ] - [ -0.0012352700000000, 0.0043523100000000, 0.0063432100000000 ] - [ -0.0009144000000000, -0.0059324200000000, -0.0014091300000000 ] - [ -0.0043410800000000, -0.0088944900000000, -0.0004763100000000 ] - [ -0.0028253300000000, -0.0062380300000000, 0.0005021800000000 ] - [ -0.0026545400000000, -0.0052880700000000, 0.0007577700000000 ] - [ 0.0105349300000000, -0.0081964800000000, -0.0039515900000000 ] - [ 0.0034169700000000, -0.0209565400000000, -0.0140055200000000 ] - [ 0.0089802600000000, -0.0057450400000000, -0.0039593000000000 ] - [ 0.0086646400000000, -0.0059042900000000, -0.0041282300000000 ] - [ -0.0057644000000000, -0.0019658600000000, 0.0018962100000000 ] - [ -0.0091988200000000, -0.0065716900000000, 0.0036130100000000 ] - [ -0.0062657100000000, -0.0042176100000000, 0.0025219100000000 ] - [ -0.0103333700000000, -0.0067622900000000, 0.0033052800000000 ] - [ 0.0006401100000000, -0.0043721600000000, -0.0023744200000000 ] - [ 0.0016244000000000, 0.0036358500000000, -0.0055607700000000 ] - [ 0.0020607900000000, 0.0064432400000000, -0.0056654900000000 ] - [ 0.0016310800000000, 0.0046237900000000, -0.0057958600000000 ] - [ -0.0027595400000000, -0.0056647900000000, -0.0027166100000000 ] - [ -0.0145830300000000, -0.0182163800000000, 0.0045778600000000 ] - [ -0.0030332900000000, -0.0050467400000000, -0.0032672900000000 ] - [ -0.0031138500000000, -0.0045940000000000, -0.0035761100000000 ] - [ 0.0021154500000000, 0.0002750300000000, -0.0016006800000000 ] - [ 0.0014052700000000, -0.0008246100000000, -0.0022235400000000 ] - [ 0.0017666800000000, 0.0012308300000000, -0.0009282600000000 ] - [ 0.0020585600000000, 0.0007814500000000, -0.0007326300000000 ] - [ -0.0044327200000000, 0.0021634600000000, -0.0079377000000000 ] - [ -0.0056856200000000, 0.0033646800000000, -0.0041331900000000 ] - [ -0.0062639300000000, 0.0060879800000000, -0.0047200200000000 ] - [ -0.0067403500000000, 0.0059788300000000, -0.0045744300000000 ] - [ -0.0020709300000000, 0.0009352400000000, 0.0015387000000000 ] - [ -0.0019432000000000, 0.0007264400000000, 0.0010780400000000 ] - [ -0.0033277500000000, -0.0000050000000000, -0.0008620400000000 ] - [ -0.0019244700000000, 0.0001696100000000, 0.0013273300000000 ] - [ 0.0083338100000000, 0.0058176400000000, 0.0046028800000000 ] - [ 0.0064308600000000, 0.0054761300000000, 0.0043437100000000 ] - [ 0.0040908400000000, 0.0077745800000000, 0.0007353200000000 ] - [ 0.0072666600000000, 0.0050748900000000, 0.0044939500000000 ]- atom: 9 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ 0.0004440900000000, 0.0015737100000000, 0.0024980600000000 ] - [ 0.0007198100000000, 0.0002527800000000, -0.0001717500000000 ] - [ 0.0008552200000000, -0.0003123200000000, -0.0004038000000000 ] - [ 0.0006072200000000, 0.0003558000000000, -0.0005622000000000 ] - [ 0.0007856000000000, 0.0002556800000000, 0.0036233300000000 ] - [ -0.0019807900000000, 0.0009015900000000, 0.0036080000000000 ] - [ -0.0004871800000000, 0.0001802600000000, 0.0008304600000000 ] - [ -0.0007945500000000, 0.0000509000000000, 0.0007843600000000 ] - [ 0.0107456300000000, 0.0137691200000000, -0.0521512000000000 ] - [ 0.0042411600000000, 0.0067939800000000, -0.0019549700000000 ] - [ 0.0039856100000000, 0.0049894100000000, 0.0023997700000000 ] - [ 0.0044282200000000, 0.0055075600000000, 0.0037463800000000 ] - [ -0.0038071100000000, 0.0047407400000000, -0.0048145400000000 ] - [ -0.0052943900000000, 0.0045732400000000, -0.0105785700000000 ] - [ -0.0037909200000000, 0.0073737700000000, -0.0048202000000000 ] - [ -0.0062512300000000, 0.0070091300000000, -0.0106279900000000 ] - [ -0.0053358400000000, -0.0292427200000000, 0.0263132800000000 ] - [ -0.0025720800000000, -0.0057110800000000, 0.0038078900000000 ] - [ -0.0037311200000000, -0.0045678200000000, 0.0039852900000000 ] - [ -0.0024447800000000, -0.0054701500000000, 0.0031459200000000 ] - [ -0.0271764600000000, 0.0019428200000000, -0.0054404700000000 ] - [ -0.0004972000000000, -0.0056636400000000, 0.0022394900000000 ] - [ -0.0111185900000000, 0.0078804100000000, 0.0053933900000000 ] - [ -0.0114884600000000, 0.0078223300000000, 0.0049224900000000 ] - [ 0.0162930800000000, 0.0098030500000000, -0.0059124100000000 ] - [ 0.0121732100000000, 0.0076646700000000, -0.0050423600000000 ] - [ 0.0168427000000000, 0.0016401000000000, -0.0154141500000000 ] - [ 0.0106684800000000, 0.0092309500000000, -0.0067640700000000 ] - [ 0.0018727000000000, -0.0068740400000000, 0.0005675400000000 ] - [ 0.0050157500000000, -0.0053280700000000, 0.0022611100000000 ] - [ 0.0022830100000000, -0.0053943400000000, -0.0025959600000000 ] - [ 0.0012902100000000, -0.0047853000000000, -0.0021864900000000 ] - [ 0.0006828500000000, -0.0037797400000000, 0.0029759000000000 ] - [ 0.0041298100000000, -0.0041236500000000, 0.0037262900000000 ] - [ 0.0033797300000000, -0.0054843300000000, 0.0036034400000000 ] - [ 0.0027336200000000, -0.0053575900000000, 0.0032342700000000 ] - [ 0.0026320700000000, -0.0067893400000000, -0.0000651500000000 ] - [ 0.0028888700000000, -0.0063089900000000, -0.0004658800000000 ] - [ -0.0020524700000000, 0.0011042000000000, 0.0098071200000000 ] - [ 0.0034970600000000, -0.0072097300000000, 0.0000783600000000 ] - [ -0.0014077300000000, 0.0048235500000000, 0.0055877100000000 ] - [ -0.0025485300000000, 0.0057980400000000, 0.0064839300000000 ] - [ -0.0016871800000000, 0.0044183600000000, 0.0052928500000000 ] - [ -0.0008139800000000, 0.0033908300000000, 0.0063225300000000 ] - [ -0.0010453000000000, -0.0047489000000000, 0.0023032100000000 ] - [ -0.0035653300000000, -0.0047845300000000, 0.0022554800000000 ] - [ -0.0032395900000000, -0.0070478500000000, 0.0003675000000000 ] - [ -0.0027297400000000, -0.0065032300000000, 0.0007219600000000 ] - [ 0.0126718300000000, -0.0066131200000000, -0.0013757400000000 ] - [ 0.0107709200000000, 0.0046160800000000, 0.0087957900000000 ] - [ 0.0090600500000000, -0.0066546500000000, -0.0038727100000000 ] - [ 0.0095028200000000, -0.0067696900000000, -0.0035958400000000 ] - [ -0.0110767500000000, -0.0080318600000000, 0.0067787100000000 ] - [ -0.0091928300000000, -0.0065069300000000, 0.0039584800000000 ] - [ -0.0087776100000000, -0.0043655300000000, 0.0071596200000000 ] - [ -0.0091081300000000, -0.0071826900000000, 0.0044330100000000 ] - [ 0.0063933300000000, 0.0090910800000000, -0.0030217800000000 ] - [ 0.0021583700000000, 0.0037521400000000, -0.0049486100000000 ] - [ 0.0015834300000000, 0.0032941700000000, -0.0057928200000000 ] - [ 0.0015386100000000, 0.0042800300000000, -0.0058383300000000 ] - [ -0.0029143700000000, -0.0062001900000000, -0.0022148100000000 ] - [ -0.0167652700000000, -0.0087576700000000, 0.0094248800000000 ] - [ -0.0030555300000000, -0.0053635900000000, -0.0031298000000000 ] - [ -0.0027677500000000, -0.0055730100000000, -0.0028683900000000 ] - [ 0.0025098100000000, 0.0005430900000000, -0.0027518000000000 ] - [ 0.0017910300000000, 0.0004611300000000, -0.0029970000000000 ] - [ 0.0018921200000000, 0.0004658100000000, -0.0010090300000000 ] - [ 0.0022359600000000, 0.0005154800000000, -0.0013959700000000 ] - [ 0.0025301400000000, 0.0086554600000000, 0.0017143400000000 ] - [ -0.0129061900000000, 0.0071908200000000, -0.0041364600000000 ] - [ -0.0073863300000000, 0.0053234200000000, -0.0041391200000000 ] - [ -0.0068056400000000, 0.0055397900000000, -0.0043381300000000 ] - [ -0.0017816300000000, 0.0003934800000000, 0.0006465600000000 ] - [ -0.0019925400000000, 0.0006228000000000, 0.0010603300000000 ] - [ -0.0008480300000000, 0.0053577300000000, -0.0044972800000000 ] - [ -0.0020488600000000, 0.0004029700000000, 0.0011159700000000 ] - [ 0.0059562300000000, 0.0050724200000000, 0.0050164100000000 ] - [ 0.0062435200000000, 0.0056848500000000, 0.0054377700000000 ] - [ 0.0053604400000000, 0.0071132500000000, 0.0080055900000000 ] - [ 0.0078936700000000, 0.0052832800000000, 0.0054610100000000 ]- atom: 9 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ 0.0008214000000000, -0.0007838300000000, -0.0037363100000000 ] - [ 0.0005490600000000, 0.0005270100000000, -0.0010660700000000 ] - [ 0.0004113000000000, 0.0010951500000000, -0.0008322000000000 ] - [ 0.0006610300000000, 0.0004250800000000, -0.0006732700000000 ] - [ -0.0020487200000000, 0.0005135000000000, -0.0023893600000000 ] - [ 0.0007239000000000, -0.0001225100000000, -0.0023730900000000 ] - [ -0.0007799600000000, 0.0006034100000000, 0.0004047300000000 ] - [ -0.0004724300000000, 0.0007318800000000, 0.0004513000000000 ] - [ -0.0014575000000000, -0.0005719200000000, 0.0585772800000000 ] - [ 0.0044841900000000, 0.0055283100000000, 0.0092047700000000 ] - [ 0.0047188100000000, 0.0073387900000000, 0.0048330000000000 ] - [ 0.0042826500000000, 0.0068174900000000, 0.0034847100000000 ] - [ -0.0049003100000000, 0.0075789500000000, -0.0024062300000000 ] - [ -0.0034261800000000, 0.0077366700000000, 0.0033686600000000 ] - [ -0.0049472300000000, 0.0049480900000000, -0.0024144200000000 ] - [ -0.0024350400000000, 0.0053315500000000, 0.0033995700000000 ] - [ 0.0002868600000000, 0.0188359300000000, -0.0202790300000000 ] - [ -0.0023549900000000, -0.0044461700000000, 0.0019663800000000 ] - [ -0.0011937100000000, -0.0055793500000000, 0.0017840400000000 ] - [ -0.0024804900000000, -0.0046787900000000, 0.0026238800000000 ] - [ 0.0038800700000000, 0.0142139700000000, 0.0164090400000000 ] - [ -0.0229124800000000, 0.0217925400000000, 0.0086258700000000 ] - [ -0.0122983100000000, 0.0082519700000000, 0.0054703500000000 ] - [ -0.0119298000000000, 0.0083128500000000, 0.0059448400000000 ] - [ 0.0071121500000000, 0.0063247000000000, -0.0049458900000000 ] - [ 0.0112409800000000, 0.0084666400000000, -0.0058190700000000 ] - [ 0.0065839100000000, 0.0145193200000000, 0.0044477000000000 ] - [ 0.0127504600000000, 0.0068879200000000, -0.0040892900000000 ] - [ 0.0030528800000000, -0.0032521400000000, -0.0063604600000000 ] - [ -0.0000997200000000, -0.0048258800000000, -0.0080520900000000 ] - [ 0.0026470500000000, -0.0047520400000000, -0.0031796900000000 ] - [ 0.0036341500000000, -0.0053620100000000, -0.0035827800000000 ] - [ 0.0054308500000000, -0.0074125000000000, 0.0031758300000000 ] - [ 0.0019603000000000, -0.0070766200000000, 0.0024461000000000 ] - [ 0.0027235600000000, -0.0056979200000000, 0.0025772700000000 ] - [ 0.0033711000000000, -0.0058335200000000, 0.0029413300000000 ] - [ 0.0034587300000000, -0.0066785500000000, -0.0007962400000000 ] - [ 0.0032041400000000, -0.0071556400000000, -0.0003977600000000 ] - [ 0.0081494100000000, -0.0145788600000000, -0.0105743500000000 ] - [ 0.0025899600000000, -0.0062432700000000, -0.0009455800000000 ] - [ -0.0014934500000000, 0.0030912800000000, 0.0059264400000000 ] - [ -0.0003447400000000, 0.0021258500000000, 0.0050369600000000 ] - [ -0.0012094100000000, 0.0035036500000000, 0.0062310000000000 ] - [ -0.0020873400000000, 0.0045267400000000, 0.0051926500000000 ] - [ -0.0050707600000000, -0.0087244700000000, -0.0014439800000000 ] - [ -0.0025354500000000, -0.0086720800000000, -0.0013930600000000 ] - [ -0.0028497600000000, -0.0064126600000000, 0.0004941700000000 ] - [ -0.0033660800000000, -0.0069715400000000, 0.0001380100000000 ] - [ 0.0059349200000000, -0.0071853600000000, -0.0065105800000000 ] - [ 0.0075347900000000, -0.0186374500000000, -0.0170041700000000 ] - [ 0.0095889500000000, -0.0071471500000000, -0.0039905000000000 ] - [ 0.0091488400000000, -0.0070336100000000, -0.0042671100000000 ] - [ -0.0075785200000000, -0.0057329900000000, 0.0011129400000000 ] - [ -0.0094589800000000, -0.0072928100000000, 0.0039001800000000 ] - [ -0.0098781300000000, -0.0094337600000000, 0.0007139200000000 ] - [ -0.0095384500000000, -0.0066156400000000, 0.0034298700000000 ] - [ -0.0031700900000000, -0.0011843700000000, -0.0079639900000000 ] - [ 0.0007411000000000, 0.0041755800000000, -0.0065763300000000 ] - [ 0.0013170600000000, 0.0046314000000000, -0.0057235800000000 ] - [ 0.0013587700000000, 0.0036409500000000, -0.0056790800000000 ] - [ -0.0031960500000000, -0.0049841900000000, -0.0039627400000000 ] - [ 0.0101127000000000, -0.0028265700000000, -0.0150470800000000 ] - [ -0.0030459900000000, -0.0058240800000000, -0.0030479700000000 ] - [ -0.0033323000000000, -0.0056140000000000, -0.0033096400000000 ] - [ 0.0013683800000000, 0.0002859300000000, 0.0004240800000000 ] - [ 0.0020970500000000, 0.0003737000000000, 0.0006672000000000 ] - [ 0.0019916000000000, 0.0003639200000000, -0.0013218700000000 ] - [ 0.0016469300000000, 0.0003160700000000, -0.0009349200000000 ] - [ -0.0165691400000000, 0.0018851400000000, -0.0108586600000000 ] - [ -0.0011986200000000, 0.0034260500000000, -0.0046568800000000 ] - [ -0.0067080500000000, 0.0052874800000000, -0.0046635100000000 ] - [ -0.0072920100000000, 0.0050697700000000, -0.0044647100000000 ] - [ -0.0021011100000000, 0.0004373700000000, 0.0016838300000000 ] - [ -0.0018905300000000, 0.0002086800000000, 0.0012686500000000 ] - [ -0.0030171500000000, -0.0045202900000000, 0.0068678400000000 ] - [ -0.0018347100000000, 0.0004329300000000, 0.0012112500000000 ] - [ 0.0081435600000000, 0.0055342600000000, 0.0037884700000000 ] - [ 0.0078551800000000, 0.0049281300000000, 0.0033615700000000 ] - [ 0.0087406600000000, 0.0035043500000000, 0.0008095100000000 ] - [ 0.0061943200000000, 0.0053336500000000, 0.0033383500000000 ]- atom: 17 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ -0.0003331500000000, 0.0011418100000000, 0.0009717900000000 ] - [ 0.0008362100000000, 0.0003203900000000, -0.0006770700000000 ] - [ 0.0005804400000000, 0.0011247400000000, -0.0002272200000000 ] - [ 0.0006782000000000, 0.0004676100000000, -0.0006765900000000 ] - [ 0.0011094400000000, -0.0004741400000000, 0.0036719100000000 ] - [ 0.0010539000000000, 0.0009019400000000, -0.0015205300000000 ] - [ -0.0005455700000000, 0.0005152900000000, 0.0006985700000000 ] - [ -0.0007011300000000, 0.0003731900000000, 0.0006282600000000 ] - [ -0.0216782600000000, -0.0014916900000000, -0.0003103400000000 ] - [ 0.0050182500000000, 0.0061165400000000, 0.0035350100000000 ] - [ 0.0046171900000000, 0.0048144500000000, 0.0023610500000000 ] - [ 0.0044943600000000, 0.0063738200000000, 0.0036385400000000 ] - [ -0.0037925400000000, 0.0058991400000000, -0.0037732400000000 ] - [ -0.0056903000000000, 0.0053969600000000, -0.0048403100000000 ] - [ -0.0044278000000000, 0.0059428700000000, -0.0042073200000000 ] - [ -0.0048334500000000, 0.0119603400000000, -0.0010691200000000 ] - [ -0.2121538900000000, -0.0339554500000000, 0.0123962800000000 ] - [ -0.0016311900000000, -0.0047821200000000, 0.0032381700000000 ] - [ -0.0025014900000000, -0.0048377400000000, 0.0029303100000000 ] - [ -0.0023016200000000, -0.0050633000000000, 0.0028646600000000 ] - [ -0.0142552700000000, 0.0069154800000000, 0.0041607400000000 ] - [ -0.0117648000000000, 0.0090930300000000, 0.0064302100000000 ] - [ -0.0115836500000000, 0.0082652700000000, 0.0054543400000000 ] - [ -0.0117867300000000, 0.0084627500000000, 0.0058379200000000 ] - [ 0.0109860600000000, 0.0084654200000000, -0.0056692500000000 ] - [ 0.0119947200000000, 0.0081968400000000, -0.0053538300000000 ] - [ 0.0248823200000000, -0.0155359500000000, -0.0229954900000000 ] - [ 0.0125797400000000, 0.0075664400000000, -0.0052250100000000 ] - [ 0.0021323200000000, -0.0050830700000000, -0.0016721400000000 ] - [ 0.0023972500000000, -0.0055027800000000, -0.0038617700000000 ] - [ 0.0021327700000000, -0.0045445900000000, -0.0023717400000000 ] - [ 0.0024032700000000, -0.0051138600000000, -0.0028635400000000 ] - [ 0.0032718200000000, -0.0056445500000000, 0.0034809600000000 ] - [ 0.0029730500000000, -0.0054242500000000, 0.0029939100000000 ] - [ 0.0035818200000000, -0.0062674300000000, 0.0024975100000000 ] - [ 0.0032296300000000, -0.0057533800000000, 0.0031222900000000 ] - [ 0.0029717200000000, -0.0061818100000000, -0.0003878700000000 ] - [ 0.0030615900000000, -0.0068178000000000, -0.0004149900000000 ] - [ 0.0057292900000000, -0.0062068600000000, 0.0001478900000000 ] - [ 0.0027711300000000, -0.0065912900000000, -0.0004309600000000 ] - [ -0.0014869300000000, 0.0040425300000000, 0.0055437700000000 ] - [ -0.0013712700000000, 0.0045037800000000, 0.0063631200000000 ] - [ -0.0008832100000000, 0.0036358100000000, 0.0058621200000000 ] - [ -0.0014363500000000, 0.0038271200000000, 0.0055232900000000 ] - [ -0.0010369400000000, -0.0055535400000000, -0.0001824900000000 ] - [ -0.0029697000000000, -0.0064850900000000, 0.0004032200000000 ] - [ -0.0031245600000000, -0.0069352100000000, 0.0004852400000000 ] - [ -0.0030608500000000, -0.0080014600000000, 0.0004415500000000 ] - [ 0.0093950000000000, -0.0067060700000000, -0.0038092300000000 ] - [ 0.0129231300000000, -0.0047306200000000, -0.0029718500000000 ] - [ 0.0093387800000000, -0.0070888400000000, -0.0038590500000000 ] - [ 0.0097718600000000, -0.0069560100000000, -0.0037383900000000 ] - [ -0.0081104100000000, -0.0078776300000000, 0.0050472700000000 ] - [ -0.0094907900000000, -0.0068778800000000, 0.0037915100000000 ] - [ -0.0061459100000000, 0.0017609900000000, 0.0078040300000000 ] - [ -0.0094951100000000, -0.0069116800000000, 0.0038802400000000 ] - [ 0.0832702300000000, 0.0670925200000000, -0.0101976200000000 ] - [ 0.0010061300000000, 0.0035039200000000, -0.0060108300000000 ] - [ 0.0013849000000000, 0.0037964700000000, -0.0058027300000000 ] - [ 0.0013233100000000, 0.0038904900000000, -0.0057731700000000 ] - [ -0.0033281000000000, -0.0056562000000000, -0.0032712400000000 ] - [ 0.0917991400000000, -0.0256728200000000, 0.0295083800000000 ] - [ -0.0031717900000000, -0.0056347300000000, -0.0030759000000000 ] - [ -0.0029462900000000, -0.0055148400000000, -0.0029617600000000 ] - [ 0.0020166900000000, 0.0002561500000000, -0.0017948000000000 ] - [ 0.0020522600000000, 0.0006568100000000, -0.0007345500000000 ] - [ 0.0019447100000000, 0.0003221500000000, -0.0013222300000000 ] - [ 0.0020031800000000, 0.0004615300000000, -0.0011834600000000 ] - [ -0.0035272500000000, 0.0051366700000000, -0.0069196700000000 ] - [ -0.0067519200000000, 0.0050451600000000, -0.0046085400000000 ] - [ -0.0073652500000000, 0.0051747600000000, -0.0042059700000000 ] - [ -0.0069670600000000, 0.0053354000000000, -0.0043528300000000 ] - [ -0.0018278000000000, 0.0002596900000000, 0.0010845000000000 ] - [ -0.0019978700000000, 0.0003740000000000, 0.0012217800000000 ] - [ 0.0228765400000000, 0.0065771000000000, -0.0212664100000000 ] - [ -0.0022090600000000, 0.0003940000000000, 0.0012505600000000 ] - [ 0.0070457600000000, 0.0045673900000000, 0.0049823400000000 ] - [ 0.0068719000000000, 0.0053323000000000, 0.0044458300000000 ] - [ 0.0118021100000000, 0.0021829800000000, 0.0038065700000000 ] - [ 0.0063731600000000, 0.0054306500000000, 0.0040854200000000 ]- atom: 17 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ 0.0016018100000000, -0.0003611000000000, -0.0022072500000000 ] - [ 0.0004329100000000, 0.0004610600000000, -0.0005588800000000 ] - [ 0.0006822500000000, -0.0003327000000000, -0.0010071000000000 ] - [ 0.0005918400000000, 0.0003129000000000, -0.0005583500000000 ] - [ -0.0023423300000000, 0.0012497500000000, -0.0024051800000000 ] - [ -0.0023373900000000, -0.0001254100000000, 0.0027739300000000 ] - [ -0.0007240600000000, 0.0002668800000000, 0.0005360000000000 ] - [ -0.0005675500000000, 0.0004094900000000, 0.0006068200000000 ] - [ 0.0304497800000000, 0.0137787500000000, 0.0074335000000000 ] - [ 0.0036998500000000, 0.0061981400000000, 0.0037013100000000 ] - [ 0.0040839400000000, 0.0075240900000000, 0.0048806200000000 ] - [ 0.0042167200000000, 0.0059442200000000, 0.0035943900000000 ] - [ -0.0049158400000000, 0.0064298800000000, -0.0034573000000000 ] - [ -0.0030271900000000, 0.0069228800000000, -0.0023888300000000 ] - [ -0.0042822200000000, 0.0063644400000000, -0.0030250900000000 ] - [ -0.0038638300000000, 0.0003786500000000, -0.0061547700000000 ] - [ 0.2084934500000000, 0.0197542000000000, -0.0029003200000000 ] - [ -0.0032906800000000, -0.0053699900000000, 0.0025344000000000 ] - [ -0.0024243000000000, -0.0053095400000000, 0.0028352800000000 ] - [ -0.0026240900000000, -0.0050853200000000, 0.0029041700000000 ] - [ -0.0091233300000000, 0.0092279900000000, 0.0067157900000000 ] - [ -0.0116541600000000, 0.0070462300000000, 0.0044421800000000 ] - [ -0.0118379100000000, 0.0078608900000000, 0.0054000200000000 ] - [ -0.0116278100000000, 0.0076680000000000, 0.0050271600000000 ] - [ 0.0124420100000000, 0.0076710400000000, -0.0051945800000000 ] - [ 0.0114199200000000, 0.0079324100000000, -0.0055098400000000 ] - [ -0.0016729500000000, 0.0316735600000000, 0.0120487100000000 ] - [ 0.0108323100000000, 0.0085603300000000, -0.0056398200000000 ] - [ 0.0027922400000000, -0.0050637500000000, -0.0040973300000000 ] - [ 0.0025216400000000, -0.0046525600000000, -0.0019083800000000 ] - [ 0.0027924400000000, -0.0056069400000000, -0.0033984600000000 ] - [ 0.0025281500000000, -0.0050341700000000, -0.0029069300000000 ] - [ 0.0028384300000000, -0.0055458900000000, 0.0027039900000000 ] - [ 0.0031288000000000, -0.0057643900000000, 0.0031830500000000 ] - [ 0.0025181400000000, -0.0049165400000000, 0.0036849700000000 ] - [ 0.0028742300000000, -0.0054312200000000, 0.0030589900000000 ] - [ 0.0031210600000000, -0.0072884700000000, -0.0004710100000000 ] - [ 0.0030298200000000, -0.0066427400000000, -0.0004479700000000 ] - [ 0.0003568300000000, -0.0072571500000000, -0.0010330400000000 ] - [ 0.0033165700000000, -0.0068666000000000, -0.0004312000000000 ] - [ -0.0014106400000000, 0.0038766100000000, 0.0059758600000000 ] - [ -0.0015217600000000, 0.0034186000000000, 0.0051562500000000 ] - [ -0.0020186700000000, 0.0042906500000000, 0.0056585500000000 ] - [ -0.0014653200000000, 0.0040975700000000, 0.0059924300000000 ] - [ -0.0050789700000000, -0.0079257400000000, 0.0010588400000000 ] - [ -0.0031179500000000, -0.0069657700000000, 0.0004623400000000 ] - [ -0.0029636500000000, -0.0065168100000000, 0.0003887300000000 ] - [ -0.0030355700000000, -0.0054668000000000, 0.0004238100000000 ] - [ 0.0092473100000000, -0.0070936300000000, -0.0040566300000000 ] - [ 0.0057403500000000, -0.0090640100000000, -0.0048773600000000 ] - [ 0.0093101600000000, -0.0067115000000000, -0.0040009100000000 ] - [ 0.0088764000000000, -0.0068434300000000, -0.0041233100000000 ] - [ -0.0105375900000000, -0.0059313500000000, 0.0028193500000000 ] - [ -0.0091587000000000, -0.0069230000000000, 0.0040691900000000 ] - [ -0.0125091700000000, -0.0156236700000000, 0.0000369600000000 ] - [ -0.0091483500000000, -0.0068853200000000, 0.0039808600000000 ] - [ -0.0783313200000000, -0.0563638900000000, -0.0019458100000000 ] - [ 0.0018923300000000, 0.0044192300000000, -0.0055093400000000 ] - [ 0.0015124200000000, 0.0041227200000000, -0.0057163200000000 ] - [ 0.0015738000000000, 0.0040306800000000, -0.0057464400000000 ] - [ -0.0027858400000000, -0.0055268600000000, -0.0029046000000000 ] - [ -0.1013609500000000, 0.0156562800000000, -0.0382168600000000 ] - [ -0.0029300400000000, -0.0055524200000000, -0.0031024500000000 ] - [ -0.0031553900000000, -0.0056735100000000, -0.0032164000000000 ] - [ 0.0018629200000000, 0.0005735200000000, -0.0005360500000000 ] - [ 0.0018319300000000, 0.0001773200000000, -0.0015948100000000 ] - [ 0.0019397700000000, 0.0005119300000000, -0.0010037100000000 ] - [ 0.0018778700000000, 0.0003704900000000, -0.0011421300000000 ] - [ -0.0106199600000000, 0.0054788200000000, -0.0018438800000000 ] - [ -0.0073394700000000, 0.0055669700000000, -0.0041921800000000 ] - [ -0.0067269600000000, 0.0054390200000000, -0.0045931600000000 ] - [ -0.0071306300000000, 0.0052774200000000, -0.0044464000000000 ] - [ -0.0020557100000000, 0.0005720600000000, 0.0012430200000000 ] - [ -0.0018857200000000, 0.0004586700000000, 0.0011044000000000 ] - [ -0.0265489400000000, -0.0055597100000000, 0.0230764100000000 ] - [ -0.0016757500000000, 0.0004399700000000, 0.0010756800000000 ] - [ 0.0070480600000000, 0.0060485500000000, 0.0038132100000000 ] - [ 0.0072243800000000, 0.0052805800000000, 0.0043522500000000 ] - [ 0.0023998900000000, 0.0083536200000000, 0.0049985600000000 ] - [ 0.0077259400000000, 0.0051848300000000, 0.0047183800000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005114400000000, 0.0021745700000000, 0.0011392500000000 ] - [ 0.0007160200000000, 0.0004545400000000, -0.0006646200000000 ] - [ 0.0005843100000000, 0.0018913000000000, -0.0014927700000000 ] - [ 0.0005323500000000, 0.0003858400000000, -0.0005432800000000 ] - [ -0.0015300200000000, -0.0017041800000000, 0.0017729800000000 ] - [ 0.0008436900000000, -0.0004547200000000, 0.0007475100000000 ] - [ -0.0006362100000000, 0.0007343600000000, 0.0006435800000000 ] - [ -0.0006013700000000, 0.0005897600000000, 0.0006187100000000 ] - [ -0.0013036300000000, 0.0049897200000000, -0.0207518400000000 ] - [ 0.0046545000000000, 0.0062278800000000, 0.0029935100000000 ] - [ 0.0044207000000000, 0.0081875100000000, 0.0041297200000000 ] - [ 0.0040824300000000, 0.0067757000000000, 0.0032075500000000 ] - [ -0.0041544600000000, 0.0075103400000000, -0.0032873800000000 ] - [ -0.0050752000000000, 0.0063595700000000, -0.0039344700000000 ] - [ -0.0066114100000000, 0.0056897300000000, -0.0018882100000000 ] - [ -0.0020950300000000, 0.0017308300000000, -0.0032683200000000 ] - [ -0.0312647200000000, -0.2076681800000000, 0.0555451400000000 ] - [ -0.0021668900000000, -0.0058978500000000, 0.0041829400000000 ] - [ -0.0022278700000000, -0.0045722000000000, 0.0026343700000000 ] - [ -0.0024517500000000, -0.0048983500000000, 0.0028558200000000 ] - [ -0.0124581600000000, 0.0073769900000000, 0.0049352200000000 ] - [ -0.0135387100000000, 0.0104769700000000, 0.0067801500000000 ] - [ -0.0119367900000000, 0.0087207000000000, 0.0058267700000000 ] - [ -0.0117792100000000, 0.0081515200000000, 0.0052758700000000 ] - [ 0.0116877300000000, 0.0089550200000000, -0.0057451800000000 ] - [ 0.0119123700000000, 0.0084264400000000, -0.0055808000000000 ] - [ -0.0113378200000000, 0.0654784400000000, 0.0325154100000000 ] - [ 0.0110946600000000, 0.0067665800000000, -0.0053952000000000 ] - [ 0.0019291300000000, -0.0048920700000000, -0.0014806500000000 ] - [ 0.0025039700000000, -0.0049470100000000, -0.0025902800000000 ] - [ 0.0024738300000000, -0.0048960500000000, -0.0030860900000000 ] - [ 0.0028876900000000, -0.0049474600000000, -0.0034755200000000 ] - [ 0.0032414300000000, -0.0056686400000000, 0.0030398200000000 ] - [ 0.0030880500000000, -0.0057024400000000, 0.0029070000000000 ] - [ 0.0024017100000000, -0.0052740300000000, 0.0034940400000000 ] - [ 0.0035390500000000, -0.0062222100000000, 0.0026250500000000 ] - [ 0.0032435500000000, -0.0078001400000000, -0.0001803200000000 ] - [ 0.0031751600000000, -0.0071055300000000, -0.0003856300000000 ] - [ 0.0050092000000000, -0.0062980800000000, -0.0057550600000000 ] - [ 0.0027503400000000, -0.0060754900000000, -0.0004528900000000 ] - [ -0.0013863700000000, 0.0037498000000000, 0.0056291200000000 ] - [ -0.0012118400000000, 0.0038867800000000, 0.0057799800000000 ] - [ -0.0012828300000000, 0.0038792000000000, 0.0060925600000000 ] - [ -0.0016608900000000, 0.0041345200000000, 0.0057930200000000 ] - [ -0.0028482800000000, -0.0067460300000000, 0.0001448200000000 ] - [ -0.0040552700000000, -0.0057597400000000, -0.0010068500000000 ] - [ -0.0027619500000000, -0.0064872900000000, 0.0006028600000000 ] - [ -0.0029791800000000, -0.0060035300000000, 0.0005143000000000 ] - [ 0.0093281800000000, -0.0063659900000000, -0.0038205100000000 ] - [ 0.0130024300000000, -0.0057029400000000, 0.0004926300000000 ] - [ 0.0097137600000000, -0.0076326000000000, -0.0038835400000000 ] - [ 0.0091487600000000, -0.0071226100000000, -0.0039993700000000 ] - [ -0.0095196800000000, -0.0066039700000000, 0.0046336100000000 ] - [ -0.0095131400000000, -0.0071345400000000, 0.0038498400000000 ] - [ -0.0101703600000000, -0.0061390600000000, 0.0029540600000000 ] - [ -0.0085750900000000, -0.0063172500000000, 0.0041477000000000 ] - [ 0.0682611300000000, 0.0867778300000000, -0.0124670700000000 ] - [ 0.0013873200000000, 0.0042204000000000, -0.0059745700000000 ] - [ 0.0012711500000000, 0.0034938100000000, -0.0057579700000000 ] - [ 0.0014300900000000, 0.0037053900000000, -0.0056790400000000 ] - [ -0.0031353100000000, -0.0054836700000000, -0.0034336300000000 ] - [ -0.0241141200000000, 0.0177538600000000, -0.0147864400000000 ] - [ -0.0030912900000000, -0.0058021600000000, -0.0030864500000000 ] - [ -0.0030934600000000, -0.0060824600000000, -0.0029404400000000 ] - [ 0.0020390700000000, 0.0001757900000000, -0.0018405800000000 ] - [ 0.0019264900000000, 0.0005583200000000, -0.0015321800000000 ] - [ 0.0020471900000000, 0.0002924900000000, -0.0011099500000000 ] - [ 0.0016504200000000, 0.0002307100000000, -0.0007350200000000 ] - [ -0.0073224300000000, 0.0061133800000000, -0.0035599400000000 ] - [ -0.0064445800000000, 0.0050725800000000, -0.0046306900000000 ] - [ -0.0072098100000000, 0.0049511300000000, -0.0044768700000000 ] - [ -0.0071604600000000, 0.0051237000000000, -0.0042988000000000 ] - [ -0.0019477200000000, 0.0000646100000000, 0.0013504800000000 ] - [ -0.0019262700000000, 0.0002867600000000, 0.0012201600000000 ] - [ 0.0042344700000000, 0.0371068700000000, -0.0484646500000000 ] - [ -0.0019999300000000, 0.0007195100000000, 0.0008500800000000 ] - [ 0.0073291600000000, 0.0050769100000000, 0.0045975100000000 ] - [ 0.0071076400000000, 0.0051607500000000, 0.0043808500000000 ] - [ 0.0101919500000000, 0.0037367400000000, 0.0023049900000000 ] - [ 0.0072270000000000, 0.0060823100000000, 0.0042341500000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007560900000000, -0.0013689500000000, -0.0023552700000000 ] - [ 0.0005495300000000, 0.0003259000000000, -0.0005716500000000 ] - [ 0.0006847800000000, -0.0011183900000000, 0.0002625300000000 ] - [ 0.0007329900000000, 0.0003940300000000, -0.0006925900000000 ] - [ 0.0002563700000000, 0.0024753100000000, -0.0005344400000000 ] - [ -0.0021062000000000, 0.0012320400000000, 0.0004876800000000 ] - [ -0.0006294600000000, 0.0000466900000000, 0.0005930400000000 ] - [ -0.0006647200000000, 0.0001909900000000, 0.0006172800000000 ] - [ 0.0099417600000000, 0.0073331900000000, 0.0278286600000000 ] - [ 0.0040562700000000, 0.0060886700000000, 0.0042389500000000 ] - [ 0.0042768700000000, 0.0041601900000000, 0.0031158000000000 ] - [ 0.0046269400000000, 0.0055440600000000, 0.0040263500000000 ] - [ -0.0045526700000000, 0.0048068400000000, -0.0039505600000000 ] - [ -0.0036372100000000, 0.0059598100000000, -0.0033027700000000 ] - [ -0.0021000900000000, 0.0066177600000000, -0.0053334200000000 ] - [ -0.0066077700000000, 0.0105920000000000, -0.0039590200000000 ] - [ 0.0224781900000000, 0.1967369700000000, -0.0477672000000000 ] - [ -0.0027561800000000, -0.0042564500000000, 0.0015912800000000 ] - [ -0.0027020400000000, -0.0055781900000000, 0.0031333500000000 ] - [ -0.0024760200000000, -0.0052515200000000, 0.0029144300000000 ] - [ -0.0109466000000000, 0.0087582800000000, 0.0059318000000000 ] - [ -0.0098701700000000, 0.0056479300000000, 0.0040823800000000 ] - [ -0.0114790700000000, 0.0074051400000000, 0.0050278100000000 ] - [ -0.0116355200000000, 0.0079788100000000, 0.0055930600000000 ] - [ 0.0117320400000000, 0.0071855100000000, -0.0051242600000000 ] - [ 0.0114987200000000, 0.0077031300000000, -0.0052829500000000 ] - [ 0.0355943200000000, -0.0507621200000000, -0.0447680200000000 ] - [ 0.0123152400000000, 0.0093592300000000, -0.0054696000000000 ] - [ 0.0029943400000000, -0.0052570700000000, -0.0042796800000000 ] - [ 0.0024267100000000, -0.0052013600000000, -0.0031677100000000 ] - [ 0.0024566400000000, -0.0052608800000000, -0.0026795300000000 ] - [ 0.0020395400000000, -0.0052018600000000, -0.0022908200000000 ] - [ 0.0028577000000000, -0.0055162900000000, 0.0031361600000000 ] - [ 0.0030127300000000, -0.0054832700000000, 0.0032695300000000 ] - [ 0.0037033400000000, -0.0059088000000000, 0.0026871100000000 ] - [ 0.0025634800000000, -0.0049640400000000, 0.0035540000000000 ] - [ 0.0028490300000000, -0.0056755200000000, -0.0006768600000000 ] - [ 0.0029156900000000, -0.0063555300000000, -0.0004761600000000 ] - [ 0.0010978500000000, -0.0071411500000000, 0.0048684000000000 ] - [ 0.0033395400000000, -0.0073838900000000, -0.0004087900000000 ] - [ -0.0015117800000000, 0.0041736200000000, 0.0058868100000000 ] - [ -0.0016855600000000, 0.0040372100000000, 0.0057376200000000 ] - [ -0.0016263000000000, 0.0040562300000000, 0.0054271300000000 ] - [ -0.0012375200000000, 0.0037903300000000, 0.0057256200000000 ] - [ -0.0032432400000000, -0.0067189700000000, 0.0007252300000000 ] - [ -0.0020339800000000, -0.0077017400000000, 0.0018771500000000 ] - [ -0.0033216200000000, -0.0069619000000000, 0.0002730400000000 ] - [ -0.0031195700000000, -0.0074633000000000, 0.0003436100000000 ] - [ 0.0093193800000000, -0.0074329400000000, -0.0040413500000000 ] - [ 0.0056574400000000, -0.0080879700000000, -0.0083565500000000 ] - [ 0.0089343100000000, -0.0061655000000000, -0.0039772700000000 ] - [ 0.0094981700000000, -0.0066760600000000, -0.0038632300000000 ] - [ -0.0091290500000000, -0.0072075800000000, 0.0032359400000000 ] - [ -0.0091351900000000, -0.0066642800000000, 0.0040104000000000 ] - [ -0.0085704700000000, -0.0078449800000000, 0.0048435500000000 ] - [ -0.0100696200000000, -0.0074783700000000, 0.0037123700000000 ] - [ -0.0623847700000000, -0.0765672000000000, 0.0001624000000000 ] - [ 0.0015132200000000, 0.0037048900000000, -0.0055437200000000 ] - [ 0.0016286300000000, 0.0044292600000000, -0.0057579000000000 ] - [ 0.0014680300000000, 0.0042175700000000, -0.0058387100000000 ] - [ -0.0029781800000000, -0.0056987700000000, -0.0027448400000000 ] - [ 0.0181043400000000, -0.0291335500000000, 0.0085270600000000 ] - [ -0.0030073700000000, -0.0053841600000000, -0.0030919000000000 ] - [ -0.0030058300000000, -0.0051082600000000, -0.0032385300000000 ] - [ 0.0018420400000000, 0.0006515800000000, -0.0005031800000000 ] - [ 0.0019609400000000, 0.0002717100000000, -0.0008075200000000 ] - [ 0.0018360800000000, 0.0005419700000000, -0.0012218300000000 ] - [ 0.0022359800000000, 0.0006027700000000, -0.0015983400000000 ] - [ -0.0067856100000000, 0.0044839000000000, -0.0052503900000000 ] - [ -0.0076496700000000, 0.0055410700000000, -0.0041716700000000 ] - [ -0.0068851600000000, 0.0056622900000000, -0.0043261800000000 ] - [ -0.0069361200000000, 0.0054885000000000, -0.0045063200000000 ] - [ -0.0019366700000000, 0.0007653700000000, 0.0009824600000000 ] - [ -0.0019582600000000, 0.0005447700000000, 0.0011108400000000 ] - [ -0.0081421300000000, -0.0359781900000000, 0.0512099000000000 ] - [ -0.0018854800000000, 0.0001135200000000, 0.0014804700000000 ] - [ 0.0067661700000000, 0.0055308300000000, 0.0042112800000000 ] - [ 0.0069888300000000, 0.0054516700000000, 0.0044221900000000 ] - [ 0.0040187600000000, 0.0068237200000000, 0.0064950800000000 ] - [ 0.0068738300000000, 0.0045337400000000, 0.0045709800000000 ]- atom: 17 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ 0.0016317300000000, 0.0020266400000000, -0.0013227600000000 ] - [ 0.0005060700000000, 0.0003886900000000, -0.0006785200000000 ] - [ 0.0020466900000000, -0.0040382000000000, -0.0009603300000000 ] - [ 0.0004897300000000, 0.0003717200000000, -0.0006966200000000 ] - [ 0.0040575000000000, 0.0015178100000000, 0.0004421500000000 ] - [ -0.0053463900000000, 0.0014365900000000, 0.0002140400000000 ] - [ -0.0006521100000000, 0.0003048000000000, 0.0005587100000000 ] - [ -0.0006604900000000, 0.0002508600000000, 0.0005863700000000 ] - [ -0.0005553800000000, -0.0047092100000000, 0.0267250700000000 ] - [ 0.0047363800000000, 0.0061411200000000, 0.0045525000000000 ] - [ 0.0041356300000000, 0.0073144300000000, 0.0047605300000000 ] - [ 0.0044919200000000, 0.0062783200000000, 0.0038785200000000 ] - [ -0.0044940100000000, 0.0066774000000000, -0.0033191200000000 ] - [ -0.0040443300000000, 0.0056844300000000, -0.0028512800000000 ] - [ -0.0046099300000000, 0.0060930100000000, -0.0001266900000000 ] - [ -0.0027563300000000, 0.0088136100000000, 0.0015071900000000 ] - [ 0.0148880200000000, 0.0497005800000000, -0.2932671500000000 ] - [ -0.0021478500000000, -0.0037981100000000, 0.0018638200000000 ] - [ -0.0024148400000000, -0.0053398200000000, 0.0024264200000000 ] - [ -0.0024902800000000, -0.0051094900000000, 0.0028783500000000 ] - [ -0.0105810800000000, 0.0077646300000000, 0.0050290600000000 ] - [ -0.0125253000000000, 0.0093197400000000, 0.0060115400000000 ] - [ -0.0120631800000000, 0.0079721800000000, 0.0055979100000000 ] - [ -0.0119056500000000, 0.0078932400000000, 0.0060862600000000 ] - [ 0.0113011700000000, 0.0078441100000000, -0.0055003200000000 ] - [ 0.0117237300000000, 0.0080002300000000, -0.0053623700000000 ] - [ -0.0057563900000000, 0.0468197200000000, 0.0285401500000000 ] - [ 0.0115614700000000, 0.0080460900000000, -0.0053494200000000 ] - [ 0.0029900800000000, -0.0048759500000000, -0.0036889300000000 ] - [ 0.0024880100000000, -0.0044671800000000, -0.0007969100000000 ] - [ 0.0036938100000000, -0.0065044800000000, -0.0036602900000000 ] - [ 0.0014902600000000, -0.0053649100000000, -0.0008425700000000 ] - [ 0.0028753900000000, -0.0055767800000000, 0.0025448800000000 ] - [ 0.0028930800000000, -0.0057010900000000, 0.0033201000000000 ] - [ 0.0038280100000000, -0.0057046400000000, 0.0017971100000000 ] - [ 0.0026258300000000, -0.0055362900000000, 0.0025793400000000 ] - [ 0.0031438900000000, -0.0069932600000000, -0.0003959800000000 ] - [ 0.0030207600000000, -0.0067263400000000, -0.0004715300000000 ] - [ 0.0022325700000000, -0.0066940500000000, 0.0065712100000000 ] - [ 0.0029828700000000, -0.0068380500000000, -0.0004099900000000 ] - [ -0.0015122800000000, 0.0038494600000000, 0.0058885000000000 ] - [ -0.0014184000000000, 0.0037436000000000, 0.0048925500000000 ] - [ -0.0026311300000000, 0.0047569300000000, 0.0047749000000000 ] - [ -0.0015577600000000, 0.0039396800000000, 0.0042563300000000 ] - [ -0.0035555500000000, -0.0078807900000000, 0.0005466200000000 ] - [ -0.0029894200000000, -0.0068913900000000, -0.0006429800000000 ] - [ -0.0028918800000000, -0.0061096300000000, 0.0005589900000000 ] - [ -0.0033767700000000, -0.0075329500000000, -0.0004623800000000 ] - [ 0.0088237900000000, -0.0069207200000000, -0.0041932300000000 ] - [ 0.0092796700000000, -0.0074455200000000, -0.0036727800000000 ] - [ 0.0092713900000000, -0.0067956000000000, -0.0041388700000000 ] - [ 0.0091121700000000, -0.0067048200000000, -0.0042266900000000 ] - [ -0.0093148600000000, -0.0065809500000000, 0.0037829800000000 ] - [ -0.0093325800000000, -0.0069058700000000, 0.0039746900000000 ] - [ -0.0110785300000000, -0.0117674400000000, 0.0015970200000000 ] - [ -0.0093385100000000, -0.0066484800000000, 0.0033569700000000 ] - [ -0.0136236400000000, -0.0096428400000000, 0.0165766300000000 ] - [ 0.0008163400000000, 0.0033237600000000, -0.0054176900000000 ] - [ 0.0015030000000000, 0.0043571100000000, -0.0054843900000000 ] - [ 0.0014354900000000, 0.0039823000000000, -0.0057463100000000 ] - [ -0.0033603900000000, -0.0058565100000000, -0.0033362700000000 ] - [ 0.0348960400000000, -0.0164782800000000, 0.0318020800000000 ] - [ -0.0030409400000000, -0.0056201800000000, -0.0031497000000000 ] - [ -0.0030508300000000, -0.0056551200000000, -0.0030857600000000 ] - [ 0.0016532300000000, 0.0004030500000000, -0.0004136200000000 ] - [ 0.0024466300000000, -0.0007075700000000, -0.0027074600000000 ] - [ 0.0016330100000000, 0.0007517000000000, -0.0010946900000000 ] - [ 0.0030365400000000, 0.0011697400000000, -0.0024358600000000 ] - [ -0.0064304700000000, 0.0054061400000000, -0.0061996600000000 ] - [ -0.0070185400000000, 0.0050313200000000, -0.0049049100000000 ] - [ -0.0069221100000000, 0.0054071100000000, -0.0049774300000000 ] - [ -0.0070053200000000, 0.0053422900000000, -0.0047622000000000 ] - [ -0.0020122100000000, 0.0004650300000000, 0.0014000800000000 ] - [ -0.0019362700000000, 0.0004276200000000, 0.0011529500000000 ] - [ -0.0257357500000000, -0.0492754200000000, 0.1795306000000000 ] - [ -0.0019533700000000, 0.0001895600000000, 0.0017866800000000 ] - [ 0.0072554400000000, 0.0056058100000000, 0.0041757000000000 ] - [ 0.0069903900000000, 0.0053163900000000, 0.0042888700000000 ] - [ 0.0129921800000000, 0.0002660700000000, 0.0035218200000000 ] - [ 0.0071111300000000, 0.0050033100000000, 0.0044175100000000 ]- atom: 17 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ -0.0003626600000000, -0.0012328400000000, 0.0000824500000000 ] - [ 0.0007578400000000, 0.0003923000000000, -0.0005570500000000 ] - [ -0.0007745400000000, 0.0047887000000000, -0.0002699700000000 ] - [ 0.0007744300000000, 0.0004072700000000, -0.0005388300000000 ] - [ -0.0052862300000000, -0.0007353100000000, 0.0007903800000000 ] - [ 0.0040438100000000, -0.0006543300000000, 0.0010313600000000 ] - [ -0.0006133900000000, 0.0004746300000000, 0.0006771100000000 ] - [ -0.0006046100000000, 0.0005285100000000, 0.0006493900000000 ] - [ 0.0092827600000000, 0.0172268000000000, -0.0196868100000000 ] - [ 0.0039710200000000, 0.0061773100000000, 0.0026780800000000 ] - [ 0.0045679800000000, 0.0050202000000000, 0.0024802200000000 ] - [ 0.0042157600000000, 0.0060380700000000, 0.0033546900000000 ] - [ -0.0042143000000000, 0.0056424400000000, -0.0039134200000000 ] - [ -0.0046625100000000, 0.0066306000000000, -0.0043763300000000 ] - [ -0.0041018200000000, 0.0062210100000000, -0.0070890100000000 ] - [ -0.0059471500000000, 0.0035058300000000, -0.0087356900000000 ] - [ -0.0176905800000000, -0.0557753500000000, 0.2911876900000000 ] - [ -0.0027844700000000, -0.0063593200000000, 0.0039069000000000 ] - [ -0.0025137900000000, -0.0048177200000000, 0.0033468500000000 ] - [ -0.0024387000000000, -0.0050456700000000, 0.0028970900000000 ] - [ -0.0128103100000000, 0.0083733000000000, 0.0058344100000000 ] - [ -0.0108899500000000, 0.0068142300000000, 0.0048559100000000 ] - [ -0.0113514700000000, 0.0081546700000000, 0.0052585200000000 ] - [ -0.0115056800000000, 0.0082358400000000, 0.0047754300000000 ] - [ 0.0121133000000000, 0.0082878000000000, -0.0053629300000000 ] - [ 0.0116875400000000, 0.0081301200000000, -0.0054978400000000 ] - [ 0.0295328500000000, -0.0316216900000000, -0.0397334100000000 ] - [ 0.0118428900000000, 0.0080880800000000, -0.0055156300000000 ] - [ 0.0019380900000000, -0.0052784800000000, -0.0020842600000000 ] - [ 0.0024414100000000, -0.0056810200000000, -0.0049581700000000 ] - [ 0.0012443300000000, -0.0036598600000000, -0.0021123400000000 ] - [ 0.0034387000000000, -0.0047869800000000, -0.0049229400000000 ] - [ 0.0032198100000000, -0.0056111500000000, 0.0036269900000000 ] - [ 0.0032039700000000, -0.0054864100000000, 0.0028560000000000 ] - [ 0.0022721400000000, -0.0054782700000000, 0.0043774900000000 ] - [ 0.0034735200000000, -0.0056530100000000, 0.0035911700000000 ] - [ 0.0029456800000000, -0.0064743600000000, -0.0004631800000000 ] - [ 0.0030672600000000, -0.0067326800000000, -0.0003900000000000 ] - [ 0.0039286100000000, -0.0068210800000000, -0.0076352400000000 ] - [ 0.0031056000000000, -0.0066229600000000, -0.0004495800000000 ] - [ -0.0013848000000000, 0.0040738000000000, 0.0056289600000000 ] - [ -0.0014787400000000, 0.0041779200000000, 0.0066173800000000 ] - [ -0.0002896100000000, 0.0031842200000000, 0.0067332000000000 ] - [ -0.0013406800000000, 0.0039871000000000, 0.0072561400000000 ] - [ -0.0025399700000000, -0.0055846300000000, 0.0003217600000000 ] - [ -0.0030998800000000, -0.0065624500000000, 0.0014997300000000 ] - [ -0.0031929600000000, -0.0073424000000000, 0.0003073400000000 ] - [ -0.0027162700000000, -0.0059309400000000, 0.0013228200000000 ] - [ 0.0098251100000000, -0.0068764700000000, -0.0036692600000000 ] - [ 0.0093665200000000, -0.0063654300000000, -0.0042071800000000 ] - [ 0.0093789400000000, -0.0069999900000000, -0.0037230700000000 ] - [ 0.0095350100000000, -0.0070881400000000, -0.0036357900000000 ] - [ -0.0093395400000000, -0.0072153300000000, 0.0040765400000000 ] - [ -0.0093169000000000, -0.0068903200000000, 0.0038859300000000 ] - [ -0.0075967500000000, -0.0020730600000000, 0.0062431500000000 ] - [ -0.0093086100000000, -0.0071461800000000, 0.0045046400000000 ] - [ 0.0163483300000000, 0.0173867700000000, -0.0277913500000000 ] - [ 0.0020919600000000, 0.0046016200000000, -0.0060960900000000 ] - [ 0.0013956500000000, 0.0035690700000000, -0.0060306400000000 ] - [ 0.0014625000000000, 0.0039421200000000, -0.0057699600000000 ] - [ -0.0027349700000000, -0.0053286700000000, -0.0028369400000000 ] - [ -0.0421760400000000, 0.0056406600000000, -0.0383627600000000 ] - [ -0.0030549800000000, -0.0055661100000000, -0.0030267700000000 ] - [ -0.0030465300000000, -0.0055328400000000, -0.0030905200000000 ] - [ 0.0022272600000000, 0.0004274600000000, -0.0019146600000000 ] - [ 0.0014443700000000, 0.0015295000000000, 0.0003700700000000 ] - [ 0.0022499700000000, 0.0000845500000000, -0.0012319800000000 ] - [ 0.0008527300000000, -0.0003296400000000, 0.0001056300000000 ] - [ -0.0076889800000000, 0.0051890100000000, -0.0026375200000000 ] - [ -0.0070786100000000, 0.0055796300000000, -0.0039009600000000 ] - [ -0.0071726900000000, 0.0052065000000000, -0.0038289900000000 ] - [ -0.0070911300000000, 0.0052709700000000, -0.0040429200000000 ] - [ -0.0018725400000000, 0.0003693500000000, 0.0009244600000000 ] - [ -0.0019478700000000, 0.0004065900000000, 0.0011701400000000 ] - [ 0.0206141600000000, 0.0466870600000000, -0.1684856200000000 ] - [ -0.0019300500000000, 0.0006443400000000, 0.0005391400000000 ] - [ 0.0068418000000000, 0.0050083000000000, 0.0046271300000000 ] - [ 0.0071068400000000, 0.0052958200000000, 0.0045143200000000 ] - [ 0.0011440800000000, 0.0103501600000000, 0.0052771400000000 ] - [ 0.0069967300000000, 0.0056109100000000, 0.0043919100000000 ]- atom: 21 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ 0.0007835400000000, -0.0019643100000000, 0.0012747600000000 ] - [ 0.0010674200000000, 0.0009942200000000, -0.0005422600000000 ] - [ 0.0003484300000000, 0.0007944500000000, -0.0008282400000000 ] - [ 0.0008750300000000, 0.0000807900000000, -0.0005426800000000 ] - [ -0.0042709700000000, 0.0009345300000000, 0.0005847700000000 ] - [ 0.0007270400000000, 0.0003407300000000, 0.0006650800000000 ] - [ -0.0005535300000000, 0.0005981700000000, 0.0003080700000000 ] - [ -0.0005760900000000, 0.0002633700000000, 0.0006615400000000 ] - [ 0.0156180100000000, 0.0079892100000000, -0.0114223100000000 ] - [ 0.0183552400000000, 0.0098146000000000, 0.0154352500000000 ] - [ 0.0034919200000000, 0.0064477800000000, 0.0041771300000000 ] - [ 0.0049877600000000, 0.0051304200000000, 0.0038666600000000 ] - [ -0.0039857700000000, 0.0022003700000000, 0.0015467800000000 ] - [ -0.0033623500000000, 0.0062675000000000, -0.0046156400000000 ] - [ -0.0078030000000000, -0.0021141400000000, 0.0008260200000000 ] - [ -0.0020154500000000, 0.0067605000000000, -0.0030584400000000 ] - [ -0.0050301800000000, -0.0058288200000000, 0.0038896800000000 ] - [ -0.0025200600000000, -0.0069119600000000, 0.0020608400000000 ] - [ -0.0023371300000000, -0.0053041300000000, 0.0025320900000000 ] - [ -0.0025456400000000, -0.0051449400000000, 0.0026794800000000 ] - [ -0.2468396900000000, 0.0040118100000000, -0.0133625300000000 ] - [ -0.0084476900000000, 0.0071902200000000, 0.0064783900000000 ] - [ -0.0109842100000000, 0.0071585200000000, 0.0043041300000000 ] - [ -0.0115476100000000, 0.0083236800000000, 0.0056303400000000 ] - [ 0.0097120400000000, 0.0077050400000000, -0.0052874200000000 ] - [ 0.0126535000000000, 0.0079725500000000, -0.0049688500000000 ] - [ 0.0097069900000000, 0.0104406700000000, -0.0081693800000000 ] - [ 0.0126593500000000, 0.0064982600000000, -0.0039175300000000 ] - [ 0.0156324100000000, 0.0183770700000000, -0.0200603100000000 ] - [ 0.0033351800000000, -0.0044671600000000, -0.0029928100000000 ] - [ 0.0017484600000000, -0.0050573600000000, -0.0033218600000000 ] - [ 0.0027520600000000, -0.0052814200000000, -0.0028556500000000 ] - [ 0.0018438200000000, -0.0059160900000000, 0.0037370000000000 ] - [ 0.0102530300000000, -0.0005395900000000, 0.0036417900000000 ] - [ 0.0025692300000000, -0.0054090300000000, 0.0031627800000000 ] - [ 0.0036641400000000, -0.0051199400000000, 0.0029343700000000 ] - [ 0.0031896700000000, -0.0067996000000000, -0.0003585400000000 ] - [ 0.0027651100000000, -0.0060777400000000, -0.0002974100000000 ] - [ 0.0038845700000000, -0.0058964400000000, -0.0001808800000000 ] - [ 0.0024024900000000, -0.0058504300000000, -0.0007788200000000 ] - [ 0.0010772300000000, -0.0048487100000000, 0.0066602500000000 ] - [ -0.0020800500000000, 0.0040818500000000, 0.0056685000000000 ] - [ -0.0002677800000000, 0.0052252000000000, 0.0062907700000000 ] - [ -0.0018529300000000, 0.0039558000000000, 0.0053814700000000 ] - [ 0.0163894600000000, -0.0051854000000000, -0.0125718000000000 ] - [ -0.0041242000000000, -0.0070500700000000, 0.0003685300000000 ] - [ -0.0022327100000000, -0.0036693900000000, 0.0012414700000000 ] - [ -0.0032809000000000, -0.0072433100000000, 0.0002954200000000 ] - [ 0.0700778500000000, -0.0579585800000000, -0.0098671000000000 ] - [ 0.0084816400000000, -0.0063310400000000, -0.0048784100000000 ] - [ 0.0089266200000000, -0.0064440400000000, -0.0040078400000000 ] - [ 0.0092628600000000, -0.0068791800000000, -0.0039309700000000 ] - [ -0.0087958300000000, -0.0054299600000000, 0.0042001100000000 ] - [ -0.0096348800000000, -0.0065439500000000, 0.0028665000000000 ] - [ -0.0104764000000000, -0.0085284300000000, 0.0044237600000000 ] - [ -0.0099057900000000, -0.0061204300000000, 0.0034857100000000 ] - [ 0.0027137900000000, 0.0037835700000000, -0.0048168200000000 ] - [ -0.0002282400000000, 0.0051732100000000, -0.0093342100000000 ] - [ 0.0017781800000000, 0.0042890200000000, -0.0056234700000000 ] - [ 0.0013534200000000, 0.0041039500000000, -0.0058594000000000 ] - [ -0.0047348600000000, -0.0051849800000000, -0.0034685800000000 ] - [ -0.0045864600000000, -0.0088140500000000, 0.0004925000000000 ] - [ -0.0030847100000000, -0.0053017600000000, -0.0029462100000000 ] - [ -0.0029106400000000, -0.0053675800000000, -0.0031807000000000 ] - [ 0.0027344000000000, 0.0001487600000000, -0.0003120700000000 ] - [ 0.0012770600000000, 0.0004208400000000, -0.0010400800000000 ] - [ 0.0020875100000000, 0.0003422200000000, -0.0008776600000000 ] - [ 0.0018085300000000, 0.0004054000000000, -0.0011832800000000 ] - [ 0.1083922800000000, 0.0443998900000000, 0.0438779700000000 ] - [ -0.0087342700000000, 0.0049542300000000, -0.0048024700000000 ] - [ -0.0066383200000000, 0.0053133700000000, -0.0045242800000000 ] - [ -0.0073150300000000, 0.0052579600000000, -0.0044066800000000 ] - [ -0.0018921200000000, 0.0006063600000000, 0.0011938000000000 ] - [ -0.0020068400000000, 0.0004125100000000, 0.0012278000000000 ] - [ -0.0015505500000000, 0.0005397100000000, 0.0003658900000000 ] - [ -0.0018527700000000, 0.0009803900000000, 0.0006950400000000 ] - [ 0.0073223300000000, 0.0043098600000000, 0.0031035300000000 ] - [ 0.0068799800000000, 0.0053439700000000, 0.0048215600000000 ] - [ 0.0096844400000000, 0.0044496800000000, 0.0039868300000000 ] - [ 0.0057316600000000, 0.0057917000000000, 0.0041492100000000 ]- atom: 21 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ 0.0004781500000000, 0.0027584100000000, -0.0025291600000000 ] - [ 0.0001988500000000, -0.0002138800000000, -0.0006965000000000 ] - [ 0.0009173000000000, -0.0000165900000000, -0.0004084400000000 ] - [ 0.0003922600000000, 0.0006987300000000, -0.0006931100000000 ] - [ 0.0030170300000000, -0.0001568400000000, 0.0006360400000000 ] - [ -0.0019937500000000, 0.0004379600000000, 0.0005712800000000 ] - [ -0.0007139300000000, 0.0001822900000000, 0.0009271000000000 ] - [ -0.0006905000000000, 0.0005175300000000, 0.0005741100000000 ] - [ -0.0069746000000000, 0.0043304200000000, 0.0187364900000000 ] - [ -0.0095762700000000, 0.0024563600000000, -0.0081436800000000 ] - [ 0.0052175600000000, 0.0058644500000000, 0.0030586400000000 ] - [ 0.0037136500000000, 0.0071828900000000, 0.0033661800000000 ] - [ -0.0047766700000000, 0.0100773900000000, -0.0087415700000000 ] - [ -0.0053500800000000, 0.0060521000000000, -0.0026051400000000 ] - [ -0.0008736400000000, 0.0144706400000000, -0.0080725500000000 ] - [ -0.0067008200000000, 0.0055556400000000, -0.0041749500000000 ] - [ 0.0001025400000000, -0.0043217900000000, 0.0018625100000000 ] - [ -0.0024098700000000, -0.0032487800000000, 0.0036963900000000 ] - [ -0.0025912800000000, -0.0048515600000000, 0.0032287800000000 ] - [ -0.0023867700000000, -0.0050058600000000, 0.0030806600000000 ] - [ 0.2269188400000000, 0.0171324400000000, 0.0273194200000000 ] - [ -0.0149585200000000, 0.0089426400000000, 0.0043863300000000 ] - [ -0.0124229200000000, 0.0089701900000000, 0.0065689200000000 ] - [ -0.0118609000000000, 0.0078092800000000, 0.0052317600000000 ] - [ 0.0137102900000000, 0.0084303200000000, -0.0055668000000000 ] - [ 0.0107542200000000, 0.0081612300000000, -0.0058980500000000 ] - [ 0.0137038300000000, 0.0056778500000000, -0.0026677900000000 ] - [ 0.0107607500000000, 0.0096433600000000, -0.0069600200000000 ] - [ -0.0109238100000000, -0.0285317600000000, 0.0141653200000000 ] - [ 0.0015873500000000, -0.0056921800000000, -0.0027771700000000 ] - [ 0.0032037100000000, -0.0051063700000000, -0.0024444000000000 ] - [ 0.0021768000000000, -0.0048724400000000, -0.0029098400000000 ] - [ 0.0042749800000000, -0.0052751200000000, 0.0024353800000000 ] - [ -0.0040552500000000, -0.0105816300000000, 0.0025737000000000 ] - [ 0.0035336100000000, -0.0057768300000000, 0.0030148800000000 ] - [ 0.0024325700000000, -0.0060688400000000, 0.0032453500000000 ] - [ 0.0029002400000000, -0.0066581500000000, -0.0005104200000000 ] - [ 0.0033274100000000, -0.0073789500000000, -0.0005676900000000 ] - [ 0.0022029800000000, -0.0075409600000000, -0.0007279800000000 ] - [ 0.0037014600000000, -0.0076203900000000, -0.0000645400000000 ] - [ -0.0039761500000000, 0.0128135500000000, 0.0048597400000000 ] - [ -0.0008175800000000, 0.0038441300000000, 0.0058475300000000 ] - [ -0.0026475200000000, 0.0027308800000000, 0.0052263400000000 ] - [ -0.0010483400000000, 0.0039721100000000, 0.0061347800000000 ] - [ -0.0223942500000000, -0.0084206400000000, 0.0131346600000000 ] - [ -0.0019667500000000, -0.0064079900000000, 0.0004986500000000 ] - [ -0.0038615600000000, -0.0098039200000000, -0.0003827200000000 ] - [ -0.0028073300000000, -0.0062127600000000, 0.0005717500000000 ] - [ -0.0494088100000000, 0.0415692400000000, 0.0020255600000000 ] - [ 0.0101691000000000, -0.0074651200000000, -0.0029890900000000 ] - [ 0.0097247800000000, -0.0073426300000000, -0.0038603500000000 ] - [ 0.0093893000000000, -0.0069203600000000, -0.0039322000000000 ] - [ -0.0098585100000000, -0.0083755800000000, 0.0036593600000000 ] - [ -0.0090252900000000, -0.0072611800000000, 0.0049916400000000 ] - [ -0.0081738300000000, -0.0052692300000000, 0.0034391100000000 ] - [ -0.0087490000000000, -0.0076739800000000, 0.0043740500000000 ] - [ 0.0001907500000000, 0.0041481100000000, -0.0067064100000000 ] - [ 0.0031316300000000, 0.0027594900000000, -0.0021823700000000 ] - [ 0.0011226700000000, 0.0036393200000000, -0.0058918300000000 ] - [ 0.0015489200000000, 0.0038234700000000, -0.0056541000000000 ] - [ -0.0013746200000000, -0.0059907600000000, -0.0027159400000000 ] - [ -0.0015278200000000, -0.0023800400000000, -0.0066625100000000 ] - [ -0.0030128000000000, -0.0058805800000000, -0.0032282900000000 ] - [ -0.0031939600000000, -0.0058169700000000, -0.0029985100000000 ] - [ 0.0011628400000000, 0.0006847600000000, -0.0020696900000000 ] - [ 0.0026118800000000, 0.0004091500000000, -0.0012939100000000 ] - [ 0.0017976500000000, 0.0004899100000000, -0.0014560700000000 ] - [ 0.0020787100000000, 0.0004247500000000, -0.0011503300000000 ] - [ -0.1279665100000000, -0.0361693000000000, -0.0554724200000000 ] - [ -0.0053722900000000, 0.0056538000000000, -0.0040119000000000 ] - [ -0.0074612900000000, 0.0052985400000000, -0.0042866300000000 ] - [ -0.0067824100000000, 0.0053534600000000, -0.0044015200000000 ] - [ -0.0019955700000000, 0.0002226500000000, 0.0011418500000000 ] - [ -0.0018795100000000, 0.0004166900000000, 0.0011080500000000 ] - [ -0.0023299100000000, 0.0002926200000000, 0.0019839900000000 ] - [ -0.0020363000000000, -0.0001493100000000, 0.0016475900000000 ] - [ 0.0067641400000000, 0.0063131000000000, 0.0057103600000000 ] - [ 0.0072229700000000, 0.0052672700000000, 0.0039853900000000 ] - [ 0.0044150100000000, 0.0061649200000000, 0.0048214100000000 ] - [ 0.0083707700000000, 0.0048152000000000, 0.0046655600000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005684200000000, -0.0006544300000000, -0.0001431000000000 ] - [ 0.0019832500000000, -0.0003373400000000, -0.0007529200000000 ] - [ 0.0007227500000000, 0.0005858100000000, -0.0005967900000000 ] - [ 0.0005439600000000, 0.0008524100000000, -0.0006179000000000 ] - [ -0.0002135300000000, 0.0004881100000000, 0.0027156700000000 ] - [ -0.0011052200000000, 0.0006163700000000, 0.0003784800000000 ] - [ -0.0007053900000000, 0.0012731000000000, 0.0003458200000000 ] - [ -0.0005664000000000, 0.0004162200000000, 0.0007352400000000 ] - [ 0.0032014400000000, 0.0040419600000000, -0.0026035900000000 ] - [ -0.0038254500000000, -0.0026442900000000, -0.0104239900000000 ] - [ 0.0043508900000000, 0.0075007500000000, 0.0034334100000000 ] - [ 0.0045767900000000, 0.0077193300000000, 0.0033823200000000 ] - [ -0.0019003000000000, 0.0177264600000000, 0.0029808700000000 ] - [ -0.0041875700000000, 0.0049936700000000, -0.0047825200000000 ] - [ -0.0043743600000000, 0.0111094000000000, -0.0053673300000000 ] - [ -0.0047762000000000, 0.0069368600000000, -0.0032342400000000 ] - [ -0.0036270200000000, -0.0057691400000000, 0.0025325300000000 ] - [ -0.0014474600000000, -0.0026698800000000, 0.0041850000000000 ] - [ -0.0022600700000000, -0.0044150500000000, 0.0028016600000000 ] - [ -0.0020664500000000, -0.0049861000000000, 0.0027297300000000 ] - [ -0.0197518100000000, -0.1976456900000000, -0.0127892200000000 ] - [ -0.0125758700000000, 0.0084387900000000, 0.0043868200000000 ] - [ -0.0126198000000000, 0.0095542400000000, 0.0063446400000000 ] - [ -0.0114507000000000, 0.0084240500000000, 0.0056891700000000 ] - [ 0.0093279100000000, 0.0081335300000000, -0.0055163900000000 ] - [ 0.0132870500000000, 0.0092773700000000, -0.0052455600000000 ] - [ 0.0120716000000000, 0.0081337200000000, -0.0063148300000000 ] - [ 0.0118078200000000, 0.0092731500000000, -0.0068544500000000 ] - [ 0.0265072800000000, 0.0536662800000000, -0.0418573700000000 ] - [ 0.0029598200000000, -0.0063717500000000, -0.0028460200000000 ] - [ 0.0020686500000000, -0.0041888600000000, -0.0026790600000000 ] - [ 0.0023306500000000, -0.0047100200000000, -0.0028259900000000 ] - [ 0.0027758900000000, -0.0046188000000000, 0.0037298600000000 ] - [ 0.0032428300000000, -0.0061241700000000, 0.0021389800000000 ] - [ 0.0032052300000000, -0.0059458200000000, 0.0029796700000000 ] - [ 0.0030520200000000, -0.0059816900000000, 0.0029007700000000 ] - [ 0.0038578000000000, -0.0074890900000000, -0.0002527100000000 ] - [ 0.0025943500000000, -0.0075840700000000, -0.0006273400000000 ] - [ 0.0033715100000000, -0.0062767200000000, 0.0002645700000000 ] - [ 0.0027089000000000, -0.0070329600000000, 0.0000932800000000 ] - [ -0.0030336100000000, 0.0074853700000000, 0.0046153400000000 ] - [ -0.0017762400000000, 0.0046533600000000, 0.0058161800000000 ] - [ -0.0008829400000000, 0.0028527100000000, 0.0057491600000000 ] - [ -0.0012555600000000, 0.0036778400000000, 0.0058236500000000 ] - [ -0.0056371300000000, 0.0220721500000000, 0.0282933500000000 ] - [ -0.0020497500000000, -0.0059394000000000, 0.0005064600000000 ] - [ -0.0034330700000000, -0.0084635600000000, 0.0000580500000000 ] - [ -0.0032039400000000, -0.0071060500000000, 0.0003954900000000 ] - [ -0.0381454100000000, 0.0702866300000000, 0.0036559200000000 ] - [ 0.0105712000000000, -0.0067030700000000, -0.0029286700000000 ] - [ 0.0097503900000000, -0.0087484000000000, -0.0037266400000000 ] - [ 0.0094051700000000, -0.0071162900000000, -0.0039721300000000 ] - [ -0.0086056600000000, -0.0062059000000000, 0.0042544100000000 ] - [ -0.0107866100000000, -0.0070335800000000, 0.0034810200000000 ] - [ -0.0095274700000000, -0.0073252900000000, 0.0042065700000000 ] - [ -0.0091766500000000, -0.0077052800000000, 0.0041370300000000 ] - [ 0.0023301900000000, 0.0043388400000000, -0.0040070500000000 ] - [ 0.0029057700000000, 0.0025732900000000, -0.0016492700000000 ] - [ 0.0014566800000000, 0.0036584900000000, -0.0057321600000000 ] - [ 0.0010767100000000, 0.0035046800000000, -0.0057949700000000 ] - [ -0.0021797400000000, -0.0065327900000000, -0.0028484200000000 ] - [ -0.0029329300000000, -0.0059415900000000, -0.0019914400000000 ] - [ -0.0037467900000000, -0.0061788600000000, -0.0033527300000000 ] - [ -0.0028339900000000, -0.0058808700000000, -0.0028848900000000 ] - [ -0.0005859200000000, -0.0010895600000000, 0.0071538300000000 ] - [ 0.0017732000000000, 0.0008550100000000, -0.0010722400000000 ] - [ 0.0019561400000000, 0.0000350300000000, -0.0013984100000000 ] - [ 0.0019700000000000, 0.0002332700000000, -0.0012279000000000 ] - [ 0.0349011900000000, 0.0397671500000000, 0.0139235300000000 ] - [ -0.0063541300000000, 0.0057610900000000, -0.0031010600000000 ] - [ -0.0072188400000000, 0.0047434500000000, -0.0043958800000000 ] - [ -0.0072841300000000, 0.0050595400000000, -0.0042778000000000 ] - [ -0.0018736200000000, 0.0001694200000000, 0.0012193600000000 ] - [ -0.0021131300000000, 0.0002364200000000, 0.0013523600000000 ] - [ -0.0016239400000000, 0.0007650500000000, 0.0009898900000000 ] - [ -0.0021683100000000, 0.0000331600000000, 0.0013935800000000 ] - [ 0.0082866800000000, 0.0059079300000000, 0.0051168400000000 ] - [ 0.0056037800000000, 0.0053839400000000, 0.0045634600000000 ] - [ 0.0065809300000000, 0.0052187900000000, 0.0046087800000000 ] - [ 0.0073351100000000, 0.0049821700000000, 0.0046302200000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0018377400000000, 0.0014273700000000, -0.0010965100000000 ] - [ -0.0007109700000000, 0.0011186400000000, -0.0004820800000000 ] - [ 0.0005480900000000, 0.0001963300000000, -0.0006402000000000 ] - [ 0.0007280500000000, -0.0000715600000000, -0.0006174200000000 ] - [ -0.0010637700000000, 0.0002965100000000, -0.0014862700000000 ] - [ -0.0001602500000000, 0.0001627600000000, 0.0008601000000000 ] - [ -0.0005674100000000, -0.0004859100000000, 0.0008858000000000 ] - [ -0.0007039300000000, 0.0003649900000000, 0.0005017800000000 ] - [ 0.0055554100000000, 0.0082885100000000, 0.0097681200000000 ] - [ 0.0125725900000000, 0.0149680400000000, 0.0177170500000000 ] - [ 0.0043582700000000, 0.0048203200000000, 0.0038006600000000 ] - [ 0.0041325800000000, 0.0046001400000000, 0.0038496500000000 ] - [ -0.0067844800000000, -0.0053635700000000, -0.0101046900000000 ] - [ -0.0045181600000000, 0.0073252300000000, -0.0024471000000000 ] - [ -0.0043176400000000, 0.0012383600000000, -0.0018789800000000 ] - [ -0.0039303700000000, 0.0053853000000000, -0.0039973200000000 ] - [ -0.0013159700000000, -0.0043938600000000, 0.0032306100000000 ] - [ -0.0034948300000000, -0.0075049400000000, 0.0015888600000000 ] - [ -0.0026656100000000, -0.0057367800000000, 0.0029631500000000 ] - [ -0.0028625100000000, -0.0051647300000000, 0.0030352400000000 ] - [ -0.0066695900000000, 0.2139916400000000, 0.0245352400000000 ] - [ -0.0108206100000000, 0.0076744000000000, 0.0064742200000000 ] - [ -0.0108040700000000, 0.0065829700000000, 0.0045274300000000 ] - [ -0.0119613500000000, 0.0077059400000000, 0.0051754200000000 ] - [ 0.0140870900000000, 0.0079932600000000, -0.0053421000000000 ] - [ 0.0101383400000000, 0.0068563300000000, -0.0056190500000000 ] - [ 0.0113424700000000, 0.0079932800000000, -0.0045381000000000 ] - [ 0.0116149300000000, 0.0068521600000000, -0.0040161400000000 ] - [ -0.0207298300000000, -0.0625806500000000, 0.0347387600000000 ] - [ 0.0019671100000000, -0.0037851500000000, -0.0029235900000000 ] - [ 0.0028642600000000, -0.0059644700000000, -0.0030859600000000 ] - [ 0.0025962800000000, -0.0054396300000000, -0.0029406900000000 ] - [ 0.0033314700000000, -0.0065693700000000, 0.0024477400000000 ] - [ 0.0029530400000000, -0.0050131100000000, 0.0040707600000000 ] - [ 0.0028974900000000, -0.0052416600000000, 0.0031974900000000 ] - [ 0.0030521400000000, -0.0052111200000000, 0.0032765800000000 ] - [ 0.0022362700000000, -0.0059738000000000, -0.0006117500000000 ] - [ 0.0034955500000000, -0.0058772000000000, -0.0002354700000000 ] - [ 0.0027181000000000, -0.0071697900000000, -0.0011410600000000 ] - [ 0.0033880600000000, -0.0064302700000000, -0.0009470200000000 ] - [ 0.0000230300000000, 0.0006000400000000, 0.0068813800000000 ] - [ -0.0011260000000000, 0.0032736700000000, 0.0057026800000000 ] - [ -0.0020179300000000, 0.0050757700000000, 0.0057683500000000 ] - [ -0.0016441000000000, 0.0042457000000000, 0.0056934700000000 ] - [ -0.0005216000000000, -0.0354058600000000, -0.0266645900000000 ] - [ -0.0040473800000000, -0.0075192800000000, 0.0003578000000000 ] - [ -0.0026615200000000, -0.0050155500000000, 0.0007993200000000 ] - [ -0.0028873900000000, -0.0063558700000000, 0.0004667400000000 ] - [ 0.0594060600000000, -0.0861833700000000, -0.0116119600000000 ] - [ 0.0080664900000000, -0.0070874400000000, -0.0049341900000000 ] - [ 0.0089039000000000, -0.0050614700000000, -0.0041391000000000 ] - [ 0.0092440600000000, -0.0066835000000000, -0.0038907700000000 ] - [ -0.0100440900000000, -0.0075915000000000, 0.0036064500000000 ] - [ -0.0078788600000000, -0.0067720900000000, 0.0043643500000000 ] - [ -0.0091244100000000, -0.0064779300000000, 0.0036552300000000 ] - [ -0.0094718500000000, -0.0060865200000000, 0.0037243300000000 ] - [ 0.0005940000000000, 0.0036062800000000, -0.0075150000000000 ] - [ -0.0000139500000000, 0.0053687100000000, -0.0098994900000000 ] - [ 0.0014420200000000, 0.0042662600000000, -0.0057856900000000 ] - [ 0.0018211900000000, 0.0044183200000000, -0.0057233700000000 ] - [ -0.0039381300000000, -0.0046397200000000, -0.0033349300000000 ] - [ -0.0031805000000000, -0.0052616900000000, -0.0041661500000000 ] - [ -0.0023584300000000, -0.0050074900000000, -0.0028241500000000 ] - [ -0.0032701800000000, -0.0053052900000000, -0.0032922300000000 ] - [ 0.0044778800000000, 0.0019320400000000, -0.0095440000000000 ] - [ 0.0021096000000000, -0.0000214400000000, -0.0012555200000000 ] - [ 0.0019286700000000, 0.0007967400000000, -0.0009306300000000 ] - [ 0.0019145600000000, 0.0005982800000000, -0.0011004500000000 ] - [ -0.0494521700000000, -0.0289355400000000, -0.0229216400000000 ] - [ -0.0077596700000000, 0.0048484800000000, -0.0057052900000000 ] - [ -0.0068799900000000, 0.0058687300000000, -0.0044079700000000 ] - [ -0.0068156800000000, 0.0055519200000000, -0.0045227100000000 ] - [ -0.0020111400000000, 0.0006624200000000, 0.0011109000000000 ] - [ -0.0017723800000000, 0.0005949300000000, 0.0009772000000000 ] - [ -0.0022577700000000, 0.0000703200000000, 0.0013390400000000 ] - [ -0.0017116600000000, 0.0008065800000000, 0.0009329400000000 ] - [ 0.0058073700000000, 0.0047104800000000, 0.0036882700000000 ] - [ 0.0084937300000000, 0.0052285300000000, 0.0042387000000000 ] - [ 0.0075189600000000, 0.0053925100000000, 0.0041933800000000 ] - [ 0.0067612700000000, 0.0056299700000000, 0.0041761000000000 ]- atom: 21 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ 0.0009137100000000, -0.0003249200000000, 0.0004129500000000 ] - [ 0.0008109000000000, 0.0002055300000000, -0.0003618200000000 ] - [ 0.0006438400000000, 0.0005761200000000, -0.0006655600000000 ] - [ 0.0006652800000000, 0.0005042100000000, -0.0006049000000000 ] - [ -0.0013931100000000, 0.0017335200000000, 0.0023052300000000 ] - [ -0.0004577400000000, 0.0004408100000000, 0.0005152800000000 ] - [ -0.0007178900000000, 0.0004243300000000, 0.0009174100000000 ] - [ -0.0005759400000000, 0.0003894600000000, 0.0007376600000000 ] - [ 0.0017720200000000, 0.0023588500000000, -0.0068060300000000 ] - [ 0.0071117300000000, 0.0019319400000000, 0.0000360500000000 ] - [ 0.0043168000000000, 0.0070697500000000, 0.0035534300000000 ] - [ 0.0051440700000000, 0.0067651500000000, 0.0031246100000000 ] - [ 0.0058567800000000, 0.0252313600000000, -0.0133264500000000 ] - [ -0.0041990100000000, 0.0057344800000000, -0.0049063000000000 ] - [ -0.0044346300000000, 0.0083262000000000, -0.0043063200000000 ] - [ -0.0041029400000000, 0.0069641500000000, -0.0032376800000000 ] - [ -0.0036426500000000, -0.0055531900000000, 0.0023846600000000 ] - [ -0.0014606400000000, -0.0036491500000000, 0.0035399900000000 ] - [ -0.0024412500000000, -0.0046652700000000, 0.0030683200000000 ] - [ -0.0020561500000000, -0.0052291800000000, 0.0035611400000000 ] - [ -0.0218482000000000, -0.0121825500000000, -0.1861609900000000 ] - [ -0.0107936000000000, 0.0070556200000000, 0.0062211500000000 ] - [ -0.0128651600000000, 0.0090145000000000, 0.0062854000000000 ] - [ -0.0115129200000000, 0.0083111400000000, 0.0057077700000000 ] - [ 0.0090480600000000, 0.0089678900000000, -0.0059089600000000 ] - [ 0.0131929600000000, 0.0094898200000000, -0.0065281600000000 ] - [ 0.0119309200000000, 0.0080517800000000, -0.0057951900000000 ] - [ 0.0121338100000000, 0.0079428400000000, -0.0065730300000000 ] - [ -0.0153919300000000, -0.0441097200000000, 0.0310694200000000 ] - [ 0.0026360300000000, -0.0051422700000000, -0.0027885800000000 ] - [ 0.0022553500000000, -0.0047639100000000, -0.0029426300000000 ] - [ 0.0025291600000000, -0.0049171000000000, -0.0028144800000000 ] - [ 0.0025455800000000, -0.0053069100000000, 0.0035946900000000 ] - [ 0.0056451200000000, 0.0004710600000000, 0.0073906600000000 ] - [ 0.0029578600000000, -0.0057579300000000, 0.0030187000000000 ] - [ 0.0032996800000000, -0.0058681900000000, 0.0029458100000000 ] - [ 0.0034849900000000, -0.0071870400000000, -0.0002218000000000 ] - [ 0.0032732700000000, -0.0065346300000000, 0.0002738000000000 ] - [ 0.0028802000000000, -0.0052819300000000, -0.0004680200000000 ] - [ 0.0038677200000000, -0.0070409600000000, 0.0008458500000000 ] - [ -0.0014930900000000, 0.0069753400000000, 0.0084010900000000 ] - [ -0.0016229800000000, 0.0042006900000000, 0.0057933300000000 ] - [ -0.0009876300000000, 0.0037198500000000, 0.0057222300000000 ] - [ -0.0014851300000000, 0.0038213900000000, 0.0056343100000000 ] - [ -0.0203208400000000, 0.0145132000000000, 0.0982574000000000 ] - [ -0.0029082400000000, -0.0063727400000000, 0.0004501000000000 ] - [ -0.0031962900000000, -0.0078032400000000, 0.0001770900000000 ] - [ -0.0032507800000000, -0.0071133200000000, 0.0003442500000000 ] - [ 0.0071741100000000, -0.0030191000000000, 0.0137402800000000 ] - [ 0.0090818200000000, -0.0056851000000000, -0.0030544800000000 ] - [ 0.0099469500000000, -0.0087160400000000, -0.0033120900000000 ] - [ 0.0093176300000000, -0.0070285300000000, -0.0039873600000000 ] - [ -0.0086177000000000, -0.0061172800000000, 0.0043435600000000 ] - [ -0.0098913200000000, -0.0080458500000000, 0.0052592800000000 ] - [ -0.0098632900000000, -0.0075060900000000, 0.0042972700000000 ] - [ -0.0090608500000000, -0.0071220900000000, 0.0043050000000000 ] - [ 0.0022115300000000, 0.0036573300000000, -0.0040977000000000 ] - [ 0.0014839700000000, 0.0035198100000000, -0.0047310600000000 ] - [ 0.0015276800000000, 0.0038063100000000, -0.0057581000000000 ] - [ 0.0010173400000000, 0.0036117100000000, -0.0057630600000000 ] - [ -0.0035689700000000, -0.0064772000000000, -0.0024148300000000 ] - [ -0.0033874900000000, -0.0065789800000000, -0.0013684800000000 ] - [ -0.0038768000000000, -0.0065153400000000, -0.0036606700000000 ] - [ -0.0028278600000000, -0.0058450000000000, -0.0029626400000000 ] - [ 0.0002528900000000, -0.0005529500000000, 0.0053961500000000 ] - [ 0.0017948700000000, 0.0005169400000000, -0.0011488400000000 ] - [ 0.0020208000000000, 0.0002527500000000, -0.0012097000000000 ] - [ 0.0019223900000000, 0.0003205800000000, -0.0012069900000000 ] - [ 0.0293983000000000, 0.0190676800000000, 0.0359491000000000 ] - [ -0.0079453900000000, 0.0055470100000000, -0.0045363400000000 ] - [ -0.0070426500000000, 0.0052028200000000, -0.0043051300000000 ] - [ -0.0073032300000000, 0.0051508500000000, -0.0042905200000000 ] - [ -0.0018017400000000, 0.0002983400000000, 0.0010506700000000 ] - [ -0.0020232200000000, 0.0004347500000000, 0.0010224400000000 ] - [ -0.0015265300000000, 0.0011620500000000, 0.0017365200000000 ] - [ -0.0020463400000000, 0.0001580400000000, 0.0011018400000000 ] - [ 0.0081056900000000, 0.0046555000000000, 0.0035338500000000 ] - [ 0.0056721300000000, 0.0051734000000000, 0.0045912100000000 ] - [ 0.0073090600000000, 0.0049803600000000, 0.0048076500000000 ] - [ 0.0067891300000000, 0.0053064800000000, 0.0048003100000000 ]- atom: 21 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ 0.0003398700000000, 0.0011040100000000, -0.0016496800000000 ] - [ 0.0004655900000000, 0.0005712500000000, -0.0008770200000000 ] - [ 0.0006235900000000, 0.0002040200000000, -0.0005704000000000 ] - [ 0.0006004100000000, 0.0002768900000000, -0.0006306300000000 ] - [ 0.0001269600000000, -0.0009831800000000, -0.0010820500000000 ] - [ -0.0008095300000000, 0.0003395800000000, 0.0007212400000000 ] - [ -0.0005500700000000, 0.0003640500000000, 0.0003131400000000 ] - [ -0.0006895200000000, 0.0003905700000000, 0.0004990500000000 ] - [ 0.0069142300000000, 0.0099491500000000, 0.0139890100000000 ] - [ 0.0015787300000000, 0.0103476000000000, 0.0071126500000000 ] - [ 0.0043932900000000, 0.0052502700000000, 0.0036828000000000 ] - [ 0.0035629100000000, 0.0055561400000000, 0.0041026200000000 ] - [ -0.0144815700000000, -0.0127251500000000, 0.0061212300000000 ] - [ -0.0045112200000000, 0.0065778000000000, -0.0023306800000000 ] - [ -0.0042612600000000, 0.0040355700000000, -0.0029614600000000 ] - [ -0.0046100000000000, 0.0053557000000000, -0.0039983000000000 ] - [ -0.0013010500000000, -0.0046230700000000, 0.0033740100000000 ] - [ -0.0034532000000000, -0.0064984200000000, 0.0022339000000000 ] - [ -0.0024871600000000, -0.0054865900000000, 0.0026958500000000 ] - [ -0.0028743100000000, -0.0049222900000000, 0.0021984300000000 ] - [ -0.0006225200000000, 0.0246280300000000, 0.1930950000000000 ] - [ -0.0126156400000000, 0.0090737300000000, 0.0046385200000000 ] - [ -0.0105410000000000, 0.0071291200000000, 0.0045840400000000 ] - [ -0.0118957200000000, 0.0078226000000000, 0.0051547100000000 ] - [ 0.0143793700000000, 0.0071669000000000, -0.0049345200000000 ] - [ 0.0102274700000000, 0.0066498100000000, -0.0043429200000000 ] - [ 0.0114861700000000, 0.0080752100000000, -0.0050561300000000 ] - [ 0.0112798100000000, 0.0081915800000000, -0.0043018800000000 ] - [ 0.0207222400000000, 0.0350074800000000, -0.0371630700000000 ] - [ 0.0022949800000000, -0.0050221500000000, -0.0029774300000000 ] - [ 0.0026725500000000, -0.0053862600000000, -0.0028187800000000 ] - [ 0.0023988900000000, -0.0052355700000000, -0.0029515700000000 ] - [ 0.0035567300000000, -0.0058768600000000, 0.0025853200000000 ] - [ 0.0004003000000000, -0.0116710000000000, -0.0011839400000000 ] - [ 0.0031425900000000, -0.0054299100000000, 0.0031584500000000 ] - [ 0.0027998100000000, -0.0053254100000000, 0.0032325800000000 ] - [ 0.0026085900000000, -0.0062733700000000, -0.0006435500000000 ] - [ 0.0028249800000000, -0.0069248800000000, -0.0011333000000000 ] - [ 0.0032080500000000, -0.0081583400000000, -0.0004176900000000 ] - [ 0.0022234800000000, -0.0064197600000000, -0.0016995000000000 ] - [ -0.0014134800000000, 0.0009189000000000, 0.0031576800000000 ] - [ -0.0012814000000000, 0.0037306600000000, 0.0057226100000000 ] - [ -0.0019128200000000, 0.0042049500000000, 0.0057900700000000 ] - [ -0.0014145700000000, 0.0041041300000000, 0.0058810600000000 ] - [ 0.0136871900000000, -0.0257164700000000, -0.0931256900000000 ] - [ -0.0031768400000000, -0.0070789400000000, 0.0004145700000000 ] - [ -0.0028967100000000, -0.0056712400000000, 0.0006838100000000 ] - [ -0.0028383300000000, -0.0063442900000000, 0.0005204000000000 ] - [ 0.0112060400000000, -0.0104211200000000, -0.0215127400000000 ] - [ 0.0095747400000000, -0.0081044000000000, -0.0048004000000000 ] - [ 0.0087077400000000, -0.0050787000000000, -0.0045492800000000 ] - [ 0.0093345000000000, -0.0067707300000000, -0.0038757100000000 ] - [ -0.0100331700000000, -0.0076859700000000, 0.0035153000000000 ] - [ -0.0087825100000000, -0.0057553300000000, 0.0025989900000000 ] - [ -0.0087895600000000, -0.0062926200000000, 0.0035661400000000 ] - [ -0.0095874400000000, -0.0066778800000000, 0.0035607500000000 ] - [ 0.0007171200000000, 0.0042984600000000, -0.0074259900000000 ] - [ 0.0014201000000000, 0.0044016500000000, -0.0067652700000000 ] - [ 0.0013713000000000, 0.0041189600000000, -0.0057571300000000 ] - [ 0.0018809900000000, 0.0043128600000000, -0.0057501500000000 ] - [ -0.0025434500000000, -0.0047059900000000, -0.0037640700000000 ] - [ -0.0027227900000000, -0.0046116800000000, -0.0047985800000000 ] - [ -0.0022276200000000, -0.0046748300000000, -0.0025137500000000 ] - [ -0.0032746900000000, -0.0053397800000000, -0.0032150700000000 ] - [ 0.0036811000000000, 0.0013649200000000, -0.0079213600000000 ] - [ 0.0020917500000000, 0.0003154300000000, -0.0011815000000000 ] - [ 0.0018672700000000, 0.0005752000000000, -0.0011229700000000 ] - [ 0.0019654300000000, 0.0005088000000000, -0.0011228900000000 ] - [ -0.0440560800000000, -0.0086130900000000, -0.0446409500000000 ] - [ -0.0061567800000000, 0.0050685300000000, -0.0042641700000000 ] - [ -0.0070580500000000, 0.0054040700000000, -0.0045038200000000 ] - [ -0.0067952300000000, 0.0054610400000000, -0.0045159600000000 ] - [ -0.0020869100000000, 0.0005302100000000, 0.0012813500000000 ] - [ -0.0018666800000000, 0.0003921800000000, 0.0013133000000000 ] - [ -0.0023534500000000, -0.0003205500000000, 0.0005962800000000 ] - [ -0.0018462200000000, 0.0006736800000000, 0.0012312900000000 ] - [ 0.0059661000000000, 0.0059968500000000, 0.0052904900000000 ] - [ 0.0084211800000000, 0.0054402900000000, 0.0042182600000000 ] - [ 0.0067840600000000, 0.0056321500000000, 0.0040053100000000 ] - [ 0.0073103500000000, 0.0053048000000000, 0.0040117400000000 ]- atom: 33 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ -0.0001687500000000, 0.0006590300000000, -0.0001868200000000 ] - [ 0.0006050300000000, 0.0000019600000000, -0.0009718100000000 ] - [ 0.0006378600000000, 0.0003881600000000, -0.0006660800000000 ] - [ 0.0006279700000000, 0.0004349100000000, -0.0005838900000000 ] - [ -0.0008707800000000, 0.0004366300000000, 0.0006025700000000 ] - [ -0.0003418200000000, 0.0003811900000000, 0.0004651400000000 ] - [ -0.0008983900000000, 0.0003679500000000, 0.0005854500000000 ] - [ -0.0000889900000000, 0.0006431700000000, 0.0005462700000000 ] - [ 0.0044754200000000, 0.0111950000000000, 0.0012261800000000 ] - [ 0.0031386000000000, 0.0059004800000000, 0.0046453000000000 ] - [ 0.0049988700000000, 0.0057301200000000, 0.0039739300000000 ] - [ 0.0041117800000000, 0.0070234700000000, 0.0032874800000000 ] - [ -0.0055425100000000, 0.0064492100000000, -0.0035249800000000 ] - [ 0.0246215900000000, -0.0050792500000000, -0.0155439500000000 ] - [ -0.0050421100000000, 0.0061751900000000, -0.0036498200000000 ] - [ -0.0038922900000000, 0.0060956900000000, -0.0033141300000000 ] - [ -0.0022473100000000, -0.0048856800000000, 0.0027217300000000 ] - [ -0.0025445800000000, -0.0050422200000000, 0.0027300000000000 ] - [ -0.0019316900000000, -0.0057305600000000, 0.0036881000000000 ] - [ -0.0022888000000000, -0.0045873400000000, 0.0024724200000000 ] - [ -0.0129253500000000, 0.0077828100000000, 0.0048709400000000 ] - [ -0.0046099600000000, 0.0081597700000000, 0.0083261500000000 ] - [ -0.0121862000000000, 0.0082208400000000, 0.0053170100000000 ] - [ -0.0110892200000000, 0.0080671600000000, 0.0057041300000000 ] - [ 0.0100263500000000, 0.0071921600000000, -0.0060185300000000 ] - [ 0.0101583600000000, 0.0079466500000000, -0.0058313000000000 ] - [ 0.0116683100000000, 0.0087644400000000, -0.0062614100000000 ] - [ 0.0118463500000000, 0.0078470700000000, -0.0051991300000000 ] - [ 0.0022004400000000, -0.0050040600000000, -0.0032113100000000 ] - [ 0.0973243400000000, 0.0153848100000000, 0.0383486300000000 ] - [ 0.0023444500000000, -0.0050354200000000, -0.0028850000000000 ] - [ 0.0025708800000000, -0.0050336900000000, -0.0028855100000000 ] - [ -0.1450528900000000, -0.0198844200000000, -0.0289213700000000 ] - [ 0.0039200900000000, -0.0058492200000000, 0.0030937000000000 ] - [ 0.0029042500000000, -0.0055507700000000, 0.0030668100000000 ] - [ 0.0032864100000000, -0.0057032800000000, 0.0030850800000000 ] - [ 0.0047216400000000, -0.0051251000000000, 0.0008065400000000 ] - [ 0.0040501800000000, -0.0072492500000000, -0.0004728900000000 ] - [ 0.0035018500000000, -0.0087010900000000, -0.0000779200000000 ] - [ 0.0031152800000000, -0.0068726300000000, -0.0003637600000000 ] - [ -0.0000711800000000, 0.0039304900000000, 0.0059406300000000 ] - [ 0.0130801800000000, 0.0011591800000000, 0.0085806500000000 ] - [ -0.0012428800000000, 0.0038740100000000, 0.0058464000000000 ] - [ -0.0016151700000000, 0.0039294400000000, 0.0056854200000000 ] - [ -0.0029775700000000, -0.0064719600000000, 0.0004511200000000 ] - [ -0.0011892100000000, -0.0051008900000000, -0.0012089300000000 ] - [ -0.0029203800000000, -0.0066811700000000, 0.0004938600000000 ] - [ -0.0031399700000000, -0.0067149400000000, 0.0003663100000000 ] - [ 0.0102120000000000, -0.0070852800000000, -0.0036881200000000 ] - [ 0.0075820400000000, -0.0056845400000000, -0.0045902400000000 ] - [ 0.0095953800000000, -0.0070085600000000, -0.0038479300000000 ] - [ 0.0087367600000000, -0.0075465000000000, -0.0041824200000000 ] - [ -0.0093776300000000, -0.0054765200000000, 0.0072146400000000 ] - [ -0.0087912700000000, -0.0068277100000000, 0.0041870300000000 ] - [ -0.0095878400000000, -0.0070782600000000, 0.0038590800000000 ] - [ -0.0091475300000000, -0.0068742600000000, 0.0039091700000000 ] - [ 0.0015634700000000, 0.0035070400000000, -0.0051234200000000 ] - [ 0.0016078900000000, 0.0040735100000000, -0.0057284800000000 ] - [ 0.0013897100000000, 0.0044558100000000, -0.0058968700000000 ] - [ 0.0014669500000000, 0.0036948100000000, -0.0056602500000000 ] - [ -0.0029169800000000, -0.0053978500000000, -0.0032865400000000 ] - [ -0.0035159600000000, -0.0063540900000000, -0.0023805500000000 ] - [ -0.0029168900000000, -0.0058305900000000, -0.0029281800000000 ] - [ -0.0035145900000000, -0.0056784100000000, -0.0037493100000000 ] - [ 0.0021486400000000, 0.0004776400000000, -0.0011172700000000 ] - [ -0.0026126300000000, 0.0004352600000000, -0.0022460300000000 ] - [ 0.0020219900000000, 0.0003764400000000, -0.0012036100000000 ] - [ 0.0018652500000000, 0.0003857900000000, -0.0011604600000000 ] - [ -0.0052758500000000, 0.0048229200000000, -0.0042471700000000 ] - [ -0.0043220900000000, 0.0077393100000000, -0.0053455300000000 ] - [ -0.0067312100000000, 0.0053799500000000, -0.0044083800000000 ] - [ -0.0074308400000000, 0.0050872600000000, -0.0044258700000000 ] - [ -0.0020486000000000, 0.0005608000000000, 0.0009824900000000 ] - [ -0.0019266400000000, 0.0001570400000000, 0.0014334400000000 ] - [ -0.0020888300000000, 0.0003576400000000, 0.0014574600000000 ] - [ -0.0019046000000000, 0.0004296900000000, 0.0011433900000000 ] - [ 0.0075619200000000, 0.0052344700000000, 0.0043651400000000 ] - [ 0.0092361600000000, 0.0052450200000000, 0.0027214500000000 ] - [ 0.0072511000000000, 0.0052022400000000, 0.0044521500000000 ] - [ 0.0068122400000000, 0.0053819000000000, 0.0043417600000000 ]- atom: 33 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ 0.0014322800000000, 0.0001194900000000, -0.0010414300000000 ] - [ 0.0006565400000000, 0.0007774500000000, -0.0002574400000000 ] - [ 0.0006286800000000, 0.0003925900000000, -0.0005701200000000 ] - [ 0.0006381200000000, 0.0003457500000000, -0.0006518400000000 ] - [ -0.0003963500000000, 0.0003434400000000, 0.0006335900000000 ] - [ -0.0009229700000000, 0.0003936500000000, 0.0007708300000000 ] - [ -0.0003677700000000, 0.0004124500000000, 0.0006499100000000 ] - [ -0.0011782300000000, 0.0001406700000000, 0.0006899200000000 ] - [ 0.0042517500000000, 0.0011902100000000, 0.0059682200000000 ] - [ 0.0055683200000000, 0.0064084300000000, 0.0025712400000000 ] - [ 0.0037227600000000, 0.0065848800000000, 0.0032635100000000 ] - [ 0.0045937100000000, 0.0052998300000000, 0.0039445700000000 ] - [ -0.0031719400000000, 0.0058651900000000, -0.0037100200000000 ] - [ -0.0338845600000000, 0.0177992500000000, 0.0089689400000000 ] - [ -0.0036721200000000, 0.0061434700000000, -0.0035839700000000 ] - [ -0.0048102600000000, 0.0062236800000000, -0.0039148100000000 ] - [ -0.0026793400000000, -0.0052688400000000, 0.0030412600000000 ] - [ -0.0023873300000000, -0.0051170100000000, 0.0030395300000000 ] - [ -0.0029931300000000, -0.0044285900000000, 0.0020802900000000 ] - [ -0.0026428300000000, -0.0055621300000000, 0.0032986000000000 ] - [ -0.0104973100000000, 0.0083393900000000, 0.0059862100000000 ] - [ -0.0189199500000000, 0.0078705100000000, 0.0024955900000000 ] - [ -0.0112246500000000, 0.0079146900000000, 0.0055461600000000 ] - [ -0.0123232400000000, 0.0080687200000000, 0.0051586500000000 ] - [ 0.0133884500000000, 0.0089515400000000, -0.0048604100000000 ] - [ 0.0132173400000000, 0.0081960300000000, -0.0050473000000000 ] - [ 0.0117420800000000, 0.0073769900000000, -0.0046126900000000 ] - [ 0.0115654600000000, 0.0082844900000000, -0.0056630200000000 ] - [ 0.0027400000000000, -0.0051607000000000, -0.0025554900000000 ] - [ -0.0958337300000000, -0.0268613900000000, -0.0466962800000000 ] - [ 0.0025840600000000, -0.0051188400000000, -0.0028814800000000 ] - [ 0.0023595600000000, -0.0051207500000000, -0.0028817700000000 ] - [ 0.1555067400000000, 0.0096245800000000, 0.0372116700000000 ] - [ 0.0021895800000000, -0.0053376100000000, 0.0030864300000000 ] - [ 0.0031963300000000, -0.0056370500000000, 0.0031116500000000 ] - [ 0.0028161800000000, -0.0054856900000000, 0.0030937200000000 ] - [ 0.0013748800000000, -0.0083114500000000, -0.0016563100000000 ] - [ 0.0020438300000000, -0.0062132000000000, -0.0003911300000000 ] - [ 0.0025920800000000, -0.0047834400000000, -0.0007815200000000 ] - [ 0.0029704100000000, -0.0065799200000000, -0.0005021600000000 ] - [ -0.0028139700000000, 0.0040061000000000, 0.0055772000000000 ] - [ -0.0163103200000000, 0.0068653400000000, 0.0028260100000000 ] - [ -0.0016554000000000, 0.0040525200000000, 0.0056705100000000 ] - [ -0.0012863300000000, 0.0039968800000000, 0.0058291400000000 ] - [ -0.0031072400000000, -0.0069823700000000, 0.0004117700000000 ] - [ -0.0049122100000000, -0.0083726100000000, 0.0020836500000000 ] - [ -0.0031649300000000, -0.0067770600000000, 0.0003696200000000 ] - [ -0.0029468000000000, -0.0067454000000000, 0.0004961200000000 ] - [ 0.0084470200000000, -0.0067091600000000, -0.0041686300000000 ] - [ 0.0110732800000000, -0.0081044100000000, -0.0032707300000000 ] - [ 0.0090589900000000, -0.0067908400000000, -0.0040136500000000 ] - [ 0.0099188400000000, -0.0062527800000000, -0.0036827600000000 ] - [ -0.0092886000000000, -0.0083328300000000, 0.0006392600000000 ] - [ -0.0098533400000000, -0.0069690500000000, 0.0036775900000000 ] - [ -0.0090669000000000, -0.0067214400000000, 0.0040014400000000 ] - [ -0.0095038100000000, -0.0069238800000000, 0.0039525300000000 ] - [ 0.0013407000000000, 0.0044174600000000, -0.0063816700000000 ] - [ 0.0012982800000000, 0.0038570000000000, -0.0057808800000000 ] - [ 0.0015089200000000, 0.0034739700000000, -0.0056151600000000 ] - [ 0.0014355100000000, 0.0042305200000000, -0.0058555300000000 ] - [ -0.0031809800000000, -0.0057880500000000, -0.0028922100000000 ] - [ -0.0025926400000000, -0.0048422700000000, -0.0037877500000000 ] - [ -0.0031807300000000, -0.0053588500000000, -0.0032505900000000 ] - [ -0.0025918900000000, -0.0055119500000000, -0.0024360400000000 ] - [ 0.0017413900000000, 0.0003538500000000, -0.0012168700000000 ] - [ 0.0065261700000000, 0.0004062000000000, -0.0000965200000000 ] - [ 0.0018682500000000, 0.0004516900000000, -0.0011308900000000 ] - [ 0.0020240100000000, 0.0004422900000000, -0.0011735800000000 ] - [ -0.0087983500000000, 0.0057758400000000, -0.0045605300000000 ] - [ -0.0098182800000000, 0.0028346100000000, -0.0034467200000000 ] - [ -0.0073673900000000, 0.0052307400000000, -0.0043975400000000 ] - [ -0.0066697000000000, 0.0055215700000000, -0.0043792400000000 ] - [ -0.0018411600000000, 0.0002667000000000, 0.0013537800000000 ] - [ -0.0019586400000000, 0.0006695000000000, 0.0008980200000000 ] - [ -0.0018023200000000, 0.0004714100000000, 0.0008805000000000 ] - [ -0.0019833700000000, 0.0004005400000000, 0.0011894900000000 ] - [ 0.0065361300000000, 0.0053753200000000, 0.0044428500000000 ] - [ 0.0049047800000000, 0.0053651900000000, 0.0060658900000000 ] - [ 0.0068515100000000, 0.0054078100000000, 0.0043556100000000 ] - [ 0.0072880800000000, 0.0052291400000000, 0.0044652200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009741500000000, 0.0005665600000000, -0.0007964900000000 ] - [ 0.0005552800000000, 0.0011728600000000, -0.0007208700000000 ] - [ 0.0006165900000000, 0.0002384000000000, -0.0005954500000000 ] - [ 0.0006526300000000, 0.0001663600000000, -0.0006169200000000 ] - [ -0.0006246400000000, 0.0003864200000000, 0.0006896900000000 ] - [ -0.0005906700000000, 0.0000424500000000, 0.0004683200000000 ] - [ -0.0005414900000000, 0.0003735600000000, 0.0005790400000000 ] - [ -0.0006907200000000, 0.0000171100000000, 0.0006969700000000 ] - [ 0.0061901300000000, 0.0070814000000000, 0.0055277600000000 ] - [ 0.0030781800000000, 0.0065915300000000, 0.0050414100000000 ] - [ 0.0034358000000000, 0.0063491400000000, 0.0036819800000000 ] - [ 0.0045806000000000, 0.0045621500000000, 0.0038640400000000 ] - [ -0.0036058500000000, 0.0062276200000000, -0.0029808200000000 ] - [ -0.0132436200000000, 0.0187539800000000, -0.0009233200000000 ] - [ -0.0040500200000000, 0.0056110600000000, -0.0038345200000000 ] - [ -0.0045211100000000, 0.0051566200000000, -0.0036476800000000 ] - [ -0.0025131100000000, -0.0051534400000000, 0.0028969000000000 ] - [ -0.0022954000000000, -0.0051877100000000, 0.0027818200000000 ] - [ -0.0031406500000000, -0.0047610500000000, 0.0027417500000000 ] - [ -0.0026252900000000, -0.0057058000000000, 0.0029339200000000 ] - [ -0.0120186000000000, 0.0090453600000000, 0.0057070600000000 ] - [ -0.0067169800000000, 0.0074954300000000, 0.0117126500000000 ] - [ -0.0115197400000000, 0.0077144500000000, 0.0052746400000000 ] - [ -0.0112245600000000, 0.0076859600000000, 0.0051803100000000 ] - [ 0.0112903800000000, 0.0070997200000000, -0.0045498700000000 ] - [ 0.0149231800000000, 0.0077239900000000, -0.0043124300000000 ] - [ 0.0114164400000000, 0.0074788700000000, -0.0045242600000000 ] - [ 0.0114809000000000, 0.0077785600000000, -0.0051871000000000 ] - [ 0.0025239700000000, -0.0049616400000000, -0.0026161000000000 ] - [ 0.0230953200000000, 0.0184373400000000, 0.0089826300000000 ] - [ 0.0025059000000000, -0.0052858800000000, -0.0028536100000000 ] - [ 0.0023827700000000, -0.0055642800000000, -0.0028225400000000 ] - [ -0.0115169600000000, -0.0439543500000000, -0.0218071600000000 ] - [ 0.0027967900000000, -0.0056149000000000, 0.0029541500000000 ] - [ 0.0030945300000000, -0.0054126500000000, 0.0031708800000000 ] - [ 0.0029417500000000, -0.0053696300000000, 0.0031316400000000 ] - [ 0.0044026300000000, -0.0067101600000000, -0.0001774700000000 ] - [ 0.0012060200000000, -0.0056029300000000, -0.0003127400000000 ] - [ 0.0024827800000000, -0.0049719700000000, -0.0010763100000000 ] - [ 0.0031443100000000, -0.0069204600000000, -0.0004040900000000 ] - [ -0.0013628500000000, 0.0039573200000000, 0.0053037800000000 ] - [ -0.0097023400000000, 0.0020020100000000, 0.0047367200000000 ] - [ -0.0015969300000000, 0.0042371000000000, 0.0057569900000000 ] - [ -0.0015228400000000, 0.0043387000000000, 0.0057707200000000 ] - [ -0.0030717000000000, -0.0072025800000000, 0.0002885100000000 ] - [ -0.0007260100000000, -0.0079592400000000, -0.0024146300000000 ] - [ -0.0029953900000000, -0.0064545700000000, 0.0004308700000000 ] - [ -0.0029232600000000, -0.0060471900000000, 0.0006496000000000 ] - [ 0.0097440000000000, -0.0072816600000000, -0.0039590200000000 ] - [ 0.0089405000000000, -0.0059084600000000, -0.0055718100000000 ] - [ 0.0091135000000000, -0.0066263100000000, -0.0039488800000000 ] - [ 0.0086117700000000, -0.0066493100000000, -0.0039212400000000 ] - [ -0.0088310100000000, -0.0066527400000000, 0.0042941300000000 ] - [ -0.0101573800000000, -0.0072054700000000, 0.0035356100000000 ] - [ -0.0092043700000000, -0.0067013800000000, 0.0038870400000000 ] - [ -0.0091510400000000, -0.0064413300000000, 0.0038856100000000 ] - [ 0.0012864200000000, 0.0042124400000000, -0.0062761300000000 ] - [ 0.0015726100000000, 0.0041392100000000, -0.0056892400000000 ] - [ 0.0018596200000000, 0.0039101300000000, -0.0059727000000000 ] - [ 0.0014482300000000, 0.0043002400000000, -0.0058256700000000 ] - [ -0.0028153800000000, -0.0052800800000000, -0.0033353900000000 ] - [ -0.0029682000000000, -0.0053704500000000, -0.0033630600000000 ] - [ -0.0032463800000000, -0.0052792000000000, -0.0031635400000000 ] - [ -0.0022955500000000, -0.0053748500000000, -0.0027435000000000 ] - [ 0.0019130800000000, 0.0002828200000000, -0.0012846500000000 ] - [ 0.0047305100000000, 0.0000149500000000, 0.0021370900000000 ] - [ 0.0019200600000000, 0.0005419500000000, -0.0011283300000000 ] - [ 0.0019752000000000, 0.0006042900000000, -0.0011444400000000 ] - [ -0.0074729500000000, 0.0054613500000000, -0.0045273800000000 ] - [ -0.0033126700000000, 0.0078600800000000, -0.0062305700000000 ] - [ -0.0070785600000000, 0.0053903400000000, -0.0044388300000000 ] - [ -0.0067963700000000, 0.0055874000000000, -0.0044762900000000 ] - [ -0.0019163900000000, 0.0002888100000000, 0.0012611400000000 ] - [ -0.0020837900000000, 0.0006563600000000, 0.0011871700000000 ] - [ -0.0018974400000000, 0.0004603200000000, 0.0009566700000000 ] - [ -0.0019599500000000, 0.0004282400000000, 0.0011864200000000 ] - [ 0.0072626700000000, 0.0053189700000000, 0.0042932300000000 ] - [ 0.0025179600000000, 0.0048401400000000, 0.0079825000000000 ] - [ 0.0068735200000000, 0.0055022100000000, 0.0042882100000000 ] - [ 0.0069874700000000, 0.0055194200000000, 0.0043254600000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002887900000000, 0.0002150700000000, -0.0004322700000000 ] - [ 0.0007086800000000, -0.0003935800000000, -0.0005156900000000 ] - [ 0.0006479100000000, 0.0005417700000000, -0.0006402400000000 ] - [ 0.0006128500000000, 0.0006136000000000, -0.0006190200000000 ] - [ -0.0006387500000000, 0.0003928600000000, 0.0005453300000000 ] - [ -0.0006750400000000, 0.0007348500000000, 0.0007691700000000 ] - [ -0.0007226100000000, 0.0004048500000000, 0.0006577900000000 ] - [ -0.0005727100000000, 0.0007632000000000, 0.0005399800000000 ] - [ 0.0025108600000000, 0.0051777700000000, 0.0017437500000000 ] - [ 0.0056330100000000, 0.0057274700000000, 0.0021914400000000 ] - [ 0.0052601800000000, 0.0059822500000000, 0.0035442000000000 ] - [ 0.0041283200000000, 0.0077547300000000, 0.0033700600000000 ] - [ -0.0051011600000000, 0.0060849200000000, -0.0042591900000000 ] - [ 0.0044076300000000, -0.0064102300000000, -0.0061373500000000 ] - [ -0.0046568200000000, 0.0067067000000000, -0.0033986800000000 ] - [ -0.0041893000000000, 0.0071629200000000, -0.0035921000000000 ] - [ -0.0024152900000000, -0.0050016500000000, 0.0028662600000000 ] - [ -0.0026366200000000, -0.0049692100000000, 0.0029824900000000 ] - [ -0.0017909000000000, -0.0053963900000000, 0.0030229600000000 ] - [ -0.0023040500000000, -0.0044482500000000, 0.0028297800000000 ] - [ -0.0113756600000000, 0.0070953300000000, 0.0051638000000000 ] - [ -0.0167551300000000, 0.0086078600000000, -0.0008483200000000 ] - [ -0.0118856500000000, 0.0084194200000000, 0.0055889700000000 ] - [ -0.0121718000000000, 0.0084573600000000, 0.0056859800000000 ] - [ 0.0120949100000000, 0.0089936900000000, -0.0062913200000000 ] - [ 0.0084878100000000, 0.0084046600000000, -0.0065450100000000 ] - [ 0.0119939600000000, 0.0086508700000000, -0.0063441300000000 ] - [ 0.0119287100000000, 0.0083550000000000, -0.0056758700000000 ] - [ 0.0023959800000000, -0.0051772800000000, -0.0031498800000000 ] - [ -0.0182069300000000, -0.0284517700000000, -0.0148338800000000 ] - [ 0.0024248000000000, -0.0048685000000000, -0.0029112800000000 ] - [ 0.0025427400000000, -0.0045907800000000, -0.0029387200000000 ] - [ 0.0179646200000000, 0.0327473300000000, 0.0278729000000000 ] - [ 0.0033081000000000, -0.0055735800000000, 0.0032263500000000 ] - [ 0.0030080600000000, -0.0057731900000000, 0.0030076500000000 ] - [ 0.0031591200000000, -0.0058169700000000, 0.0030460100000000 ] - [ 0.0016818100000000, -0.0067609300000000, -0.0007165700000000 ] - [ 0.0048825300000000, -0.0078486300000000, -0.0005540600000000 ] - [ 0.0036081200000000, -0.0084943000000000, 0.0002168700000000 ] - [ 0.0029429500000000, -0.0065356200000000, -0.0004608500000000 ] - [ -0.0015253400000000, 0.0039656000000000, 0.0062054800000000 ] - [ 0.0067994200000000, 0.0059246700000000, 0.0067863200000000 ] - [ -0.0013053300000000, 0.0036922500000000, 0.0057560000000000 ] - [ -0.0013783400000000, 0.0035928700000000, 0.0057417300000000 ] - [ -0.0030147600000000, -0.0062565700000000, 0.0005730200000000 ] - [ -0.0053764200000000, -0.0055054600000000, 0.0032763100000000 ] - [ -0.0030926800000000, -0.0070020100000000, 0.0004321400000000 ] - [ -0.0031682300000000, -0.0074087600000000, 0.0002140800000000 ] - [ 0.0089054700000000, -0.0065187200000000, -0.0039071200000000 ] - [ 0.0096951800000000, -0.0079416100000000, -0.0022828600000000 ] - [ 0.0095383600000000, -0.0071715500000000, -0.0039152900000000 ] - [ 0.0100208000000000, -0.0071407100000000, -0.0039409300000000 ] - [ -0.0098153500000000, -0.0071391300000000, 0.0035880300000000 ] - [ -0.0084950700000000, -0.0065926200000000, 0.0043273000000000 ] - [ -0.0094473000000000, -0.0070963200000000, 0.0039775200000000 ] - [ -0.0095020700000000, -0.0073571300000000, 0.0039772700000000 ] - [ 0.0016152100000000, 0.0037191600000000, -0.0052383200000000 ] - [ 0.0013315300000000, 0.0037922400000000, -0.0058236500000000 ] - [ 0.0010440900000000, 0.0040167300000000, -0.0055447700000000 ] - [ 0.0014537400000000, 0.0036289700000000, -0.0056872200000000 ] - [ -0.0032867100000000, -0.0059074400000000, -0.0028412700000000 ] - [ -0.0031342800000000, -0.0058117600000000, -0.0028181400000000 ] - [ -0.0028556800000000, -0.0059065800000000, -0.0030132600000000 ] - [ -0.0038067200000000, -0.0058161000000000, -0.0034381200000000 ] - [ 0.0019751800000000, 0.0005428600000000, -0.0010544600000000 ] - [ -0.0008750000000000, 0.0008347600000000, -0.0045133400000000 ] - [ 0.0019674800000000, 0.0002861600000000, -0.0012096700000000 ] - [ 0.0019133200000000, 0.0002237600000000, -0.0011955100000000 ] - [ -0.0066304600000000, 0.0051407800000000, -0.0042843200000000 ] - [ -0.0108035500000000, 0.0027370000000000, -0.0025689000000000 ] - [ -0.0070231600000000, 0.0052207700000000, -0.0043703400000000 ] - [ -0.0073035000000000, 0.0050211000000000, -0.0043338200000000 ] - [ -0.0019719500000000, 0.0005415700000000, 0.0010762100000000 ] - [ -0.0018041100000000, 0.0001713100000000, 0.0011513900000000 ] - [ -0.0019905900000000, 0.0003685300000000, 0.0013806200000000 ] - [ -0.0019275500000000, 0.0004004700000000, 0.0011512900000000 ] - [ 0.0068396300000000, 0.0052974500000000, 0.0045120700000000 ] - [ 0.0115722000000000, 0.0057680300000000, 0.0008377900000000 ] - [ 0.0072271600000000, 0.0051094400000000, 0.0045231600000000 ] - [ 0.0071113400000000, 0.0050923300000000, 0.0044863200000000 ]- atom: 33 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ 0.0015448700000000, 0.0006042000000000, -0.0007541200000000 ] - [ -0.0001712900000000, 0.0007933400000000, -0.0012065600000000 ] - [ 0.0006559400000000, 0.0003661600000000, -0.0006198600000000 ] - [ 0.0006086900000000, 0.0002864100000000, -0.0006353700000000 ] - [ -0.0006280200000000, 0.0003286100000000, 0.0005475100000000 ] - [ -0.0007461700000000, -0.0006461800000000, 0.0006091100000000 ] - [ -0.0005132000000000, 0.0004413300000000, 0.0005993500000000 ] - [ -0.0009418200000000, 0.0008147800000000, 0.0000209100000000 ] - [ 0.0042395500000000, 0.0077734200000000, 0.0036226600000000 ] - [ 0.0047507500000000, 0.0069333300000000, 0.0042358100000000 ] - [ 0.0042049200000000, 0.0062103800000000, 0.0041131600000000 ] - [ 0.0044404200000000, 0.0050477400000000, 0.0037787400000000 ] - [ -0.0037900400000000, 0.0065218100000000, -0.0027227800000000 ] - [ -0.0165386100000000, 0.0143774600000000, 0.0089233000000000 ] - [ -0.0045795000000000, 0.0059781500000000, -0.0036665300000000 ] - [ -0.0041951100000000, 0.0056691600000000, -0.0034001000000000 ] - [ -0.0020800600000000, -0.0051290900000000, 0.0023683500000000 ] - [ -0.0025518000000000, -0.0052542400000000, 0.0031214600000000 ] - [ -0.0030764100000000, -0.0046397300000000, 0.0015375000000000 ] - [ -0.0024361300000000, -0.0055567600000000, 0.0023985900000000 ] - [ -0.0110090400000000, 0.0087149400000000, 0.0059857000000000 ] - [ -0.0114499400000000, 0.0070932400000000, 0.0096509100000000 ] - [ -0.0116155400000000, 0.0079477900000000, 0.0053698400000000 ] - [ -0.0118898100000000, 0.0078742200000000, 0.0052701900000000 ] - [ 0.0114118000000000, 0.0078716000000000, -0.0047501200000000 ] - [ 0.0153480900000000, 0.0069805600000000, -0.0035526100000000 ] - [ 0.0118505300000000, 0.0082992100000000, -0.0059663100000000 ] - [ 0.0116113000000000, 0.0078688100000000, -0.0053183400000000 ] - [ 0.0022881400000000, -0.0047361700000000, -0.0031333900000000 ] - [ 0.0317896900000000, 0.0055581800000000, 0.0316094900000000 ] - [ 0.0024793800000000, -0.0050780600000000, -0.0029497500000000 ] - [ 0.0025844500000000, -0.0052242100000000, -0.0028809000000000 ] - [ -0.0229390200000000, -0.0298032000000000, -0.0636892400000000 ] - [ 0.0030179700000000, -0.0057169000000000, 0.0030647800000000 ] - [ 0.0030333600000000, -0.0055120400000000, 0.0031166700000000 ] - [ 0.0030359400000000, -0.0055447300000000, 0.0030628900000000 ] - [ 0.0040057600000000, -0.0058395700000000, 0.0004437000000000 ] - [ 0.0013782100000000, -0.0057740500000000, -0.0004326000000000 ] - [ 0.0033062600000000, -0.0080965500000000, 0.0000581800000000 ] - [ 0.0030742300000000, -0.0067604400000000, -0.0004284800000000 ] - [ -0.0017080500000000, 0.0035726300000000, 0.0053562600000000 ] - [ 0.0062050100000000, 0.0030251300000000, 0.0031204500000000 ] - [ -0.0014440900000000, 0.0040037200000000, 0.0058009900000000 ] - [ -0.0015276800000000, 0.0040817000000000, 0.0056869600000000 ] - [ -0.0032690300000000, -0.0069755900000000, 0.0002646900000000 ] - [ -0.0072225700000000, -0.0094125600000000, 0.0004218900000000 ] - [ -0.0030416400000000, -0.0066228200000000, 0.0004112300000000 ] - [ -0.0028875500000000, -0.0065636100000000, 0.0004465400000000 ] - [ 0.0089066900000000, -0.0069487600000000, -0.0041952200000000 ] - [ 0.0092124900000000, -0.0063432800000000, -0.0048980700000000 ] - [ 0.0092191000000000, -0.0067984500000000, -0.0039152400000000 ] - [ 0.0094867500000000, -0.0066134300000000, -0.0041449200000000 ] - [ -0.0090821800000000, -0.0057267200000000, 0.0072919400000000 ] - [ -0.0101036500000000, -0.0070977300000000, 0.0034977200000000 ] - [ -0.0094423800000000, -0.0068818600000000, 0.0038989800000000 ] - [ -0.0091624500000000, -0.0066419300000000, 0.0039337400000000 ] - [ 0.0015852100000000, 0.0037623600000000, -0.0050536700000000 ] - [ 0.0015186400000000, 0.0042003600000000, -0.0056350600000000 ] - [ 0.0015972500000000, 0.0039608700000000, -0.0054432700000000 ] - [ 0.0014450700000000, 0.0042204700000000, -0.0057352500000000 ] - [ -0.0028949000000000, -0.0055257700000000, -0.0030580700000000 ] - [ -0.0036890000000000, -0.0059083600000000, -0.0024125000000000 ] - [ -0.0032523500000000, -0.0053352000000000, -0.0030722100000000 ] - [ -0.0023262200000000, -0.0053167100000000, -0.0023552800000000 ] - [ 0.0019323600000000, 0.0003265300000000, -0.0012427700000000 ] - [ 0.0102770900000000, 0.0063115200000000, 0.0068374700000000 ] - [ 0.0019377200000000, 0.0004276700000000, -0.0011331400000000 ] - [ 0.0019301300000000, 0.0004465200000000, -0.0011514100000000 ] - [ -0.0081986100000000, 0.0055706800000000, -0.0048285600000000 ] - [ -0.0061971600000000, 0.0059987000000000, -0.0056639100000000 ] - [ -0.0070455600000000, 0.0053444700000000, -0.0044744200000000 ] - [ -0.0068421300000000, 0.0054859500000000, -0.0046136700000000 ] - [ -0.0017780200000000, 0.0003511100000000, 0.0019438000000000 ] - [ -0.0021736200000000, 0.0005566700000000, 0.0014683800000000 ] - [ -0.0022471700000000, 0.0005526500000000, 0.0015725100000000 ] - [ -0.0019357700000000, 0.0003765700000000, 0.0012366200000000 ] - [ 0.0072088500000000, 0.0051787300000000, 0.0044683400000000 ] - [ 0.0014710000000000, 0.0052084000000000, 0.0090609800000000 ] - [ 0.0070431800000000, 0.0053062000000000, 0.0044989900000000 ] - [ 0.0069864800000000, 0.0054002800000000, 0.0044063900000000 ]- atom: 33 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ -0.0002647400000000, 0.0001633900000000, -0.0005103300000000 ] - [ 0.0014373600000000, -0.0000143800000000, -0.0000327900000000 ] - [ 0.0006077500000000, 0.0004125000000000, -0.0006176900000000 ] - [ 0.0006544600000000, 0.0004926700000000, -0.0006018300000000 ] - [ -0.0006353000000000, 0.0004502800000000, 0.0006880700000000 ] - [ -0.0005153600000000, 0.0014281000000000, 0.0006242300000000 ] - [ -0.0007502300000000, 0.0003384000000000, 0.0006364300000000 ] - [ -0.0003199200000000, -0.0000361800000000, 0.0012134000000000 ] - [ 0.0044826700000000, 0.0045116500000000, 0.0036406700000000 ] - [ 0.0039676200000000, 0.0053892500000000, 0.0030138700000000 ] - [ 0.0045153500000000, 0.0060966600000000, 0.0031268200000000 ] - [ 0.0042669300000000, 0.0072632400000000, 0.0034549100000000 ] - [ -0.0049218000000000, 0.0057967500000000, -0.0045064500000000 ] - [ 0.0072101000000000, -0.0016696100000000, -0.0156776700000000 ] - [ -0.0041299000000000, 0.0063357200000000, -0.0035676300000000 ] - [ -0.0045117900000000, 0.0066420000000000, -0.0038315200000000 ] - [ -0.0028437900000000, -0.0050223400000000, 0.0033992800000000 ] - [ -0.0023737600000000, -0.0048940400000000, 0.0026457900000000 ] - [ -0.0018518100000000, -0.0055041500000000, 0.0042252800000000 ] - [ -0.0024898500000000, -0.0045940300000000, 0.0033674900000000 ] - [ -0.0124040600000000, 0.0074141200000000, 0.0048748700000000 ] - [ -0.0119279900000000, 0.0090381600000000, 0.0012683400000000 ] - [ -0.0117979800000000, 0.0081809300000000, 0.0054909700000000 ] - [ -0.0115243900000000, 0.0082527700000000, 0.0055888100000000 ] - [ 0.0120222400000000, 0.0082885600000000, -0.0061130400000000 ] - [ 0.0080709300000000, 0.0091459900000000, -0.0073031000000000 ] - [ 0.0115608500000000, 0.0078303300000000, -0.0048948600000000 ] - [ 0.0118000200000000, 0.0082608200000000, -0.0055413900000000 ] - [ 0.0026371700000000, -0.0054228000000000, -0.0026389600000000 ] - [ -0.0279669700000000, -0.0160257100000000, -0.0378427400000000 ] - [ 0.0024474900000000, -0.0050742700000000, -0.0028209800000000 ] - [ 0.0023432400000000, -0.0049279700000000, -0.0028896800000000 ] - [ 0.0308397600000000, 0.0186445000000000, 0.0698167900000000 ] - [ 0.0030836800000000, -0.0054657800000000, 0.0031065900000000 ] - [ 0.0030682200000000, -0.0056715300000000, 0.0030586400000000 ] - [ 0.0030658300000000, -0.0056392600000000, 0.0031123500000000 ] - [ 0.0021035600000000, -0.0075785400000000, -0.0012841700000000 ] - [ 0.0047127000000000, -0.0076783300000000, -0.0004370700000000 ] - [ 0.0027860700000000, -0.0053651000000000, -0.0009242100000000 ] - [ 0.0030194100000000, -0.0067000500000000, -0.0004365300000000 ] - [ -0.0011988200000000, 0.0043566600000000, 0.0061610200000000 ] - [ -0.0090948900000000, 0.0048923700000000, 0.0084405100000000 ] - [ -0.0014564900000000, 0.0039221000000000, 0.0057132700000000 ] - [ -0.0013743400000000, 0.0038432700000000, 0.0058266000000000 ] - [ -0.0028222400000000, -0.0064839900000000, 0.0005992000000000 ] - [ 0.0010504400000000, -0.0040949600000000, 0.0004755900000000 ] - [ -0.0030508300000000, -0.0068355300000000, 0.0004524000000000 ] - [ -0.0032043200000000, -0.0068946200000000, 0.0004178700000000 ] - [ 0.0097417400000000, -0.0068530200000000, -0.0036750400000000 ] - [ 0.0094300000000000, -0.0074455700000000, -0.0029798900000000 ] - [ 0.0094293500000000, -0.0070015400000000, -0.0039521000000000 ] - [ 0.0091620700000000, -0.0071874700000000, -0.0037256400000000 ] - [ -0.0095539000000000, -0.0080655800000000, 0.0006393400000000 ] - [ -0.0085456800000000, -0.0067036100000000, 0.0043675300000000 ] - [ -0.0092065600000000, -0.0069172400000000, 0.0039667300000000 ] - [ -0.0094846600000000, -0.0071581500000000, 0.0039315100000000 ] - [ 0.0013173400000000, 0.0041619200000000, -0.0064569200000000 ] - [ 0.0013809900000000, 0.0037252500000000, -0.0058807700000000 ] - [ 0.0013034600000000, 0.0039678400000000, -0.0060663500000000 ] - [ 0.0014555300000000, 0.0037045600000000, -0.0057781100000000 ] - [ -0.0032084400000000, -0.0056605500000000, -0.0031177400000000 ] - [ -0.0024162300000000, -0.0052762300000000, -0.0037634500000000 ] - [ -0.0028498100000000, -0.0058486300000000, -0.0031028900000000 ] - [ -0.0037717600000000, -0.0058685600000000, -0.0038170700000000 ] - [ 0.0019493600000000, 0.0005080700000000, -0.0010838300000000 ] - [ -0.0065365300000000, -0.0055884900000000, -0.0093401300000000 ] - [ 0.0019436400000000, 0.0004064500000000, -0.0011943100000000 ] - [ 0.0019507300000000, 0.0003876800000000, -0.0011757000000000 ] - [ -0.0058959400000000, 0.0050471300000000, -0.0039750400000000 ] - [ -0.0078712700000000, 0.0046357500000000, -0.0031575100000000 ] - [ -0.0070492800000000, 0.0052679800000000, -0.0043347700000000 ] - [ -0.0072530100000000, 0.0051263300000000, -0.0041948400000000 ] - [ -0.0021048500000000, 0.0004795000000000, 0.0003805300000000 ] - [ -0.0017080500000000, 0.0002765600000000, 0.0008603800000000 ] - [ -0.0016345300000000, 0.0002807100000000, 0.0007531200000000 ] - [ -0.0019463300000000, 0.0004549100000000, 0.0010915800000000 ] - [ 0.0068848900000000, 0.0054286400000000, 0.0043382300000000 ] - [ 0.0126051100000000, 0.0053990800000000, -0.0002311600000000 ] - [ 0.0070520500000000, 0.0053061900000000, 0.0043073600000000 ] - [ 0.0071083600000000, 0.0052120800000000, 0.0043995200000000 ]- atom: 37 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ 0.0013731300000000, 0.0005283600000000, -0.0006140400000000 ] - [ 0.0002405700000000, 0.0004151600000000, -0.0005858800000000 ] - [ 0.0007999100000000, 0.0003908500000000, -0.0006442600000000 ] - [ 0.0005192200000000, 0.0003809700000000, -0.0006868500000000 ] - [ -0.0005562000000000, 0.0005775600000000, 0.0006926500000000 ] - [ -0.0006901600000000, 0.0004534300000000, 0.0005721000000000 ] - [ -0.0005661600000000, -0.0000104500000000, 0.0003642400000000 ] - [ -0.0009474300000000, 0.0002296700000000, 0.0007364500000000 ] - [ 0.0050316000000000, 0.0062103000000000, 0.0032267100000000 ] - [ 0.0038220400000000, 0.0068163000000000, 0.0034368100000000 ] - [ 0.0132152800000000, -0.0077120900000000, -0.0011284800000000 ] - [ 0.0039594300000000, 0.0057625200000000, 0.0040552500000000 ] - [ -0.0061123400000000, 0.0082869100000000, -0.0016677200000000 ] - [ -0.0078605300000000, 0.0048655200000000, -0.0042741600000000 ] - [ -0.0042629600000000, 0.0063756200000000, -0.0038098800000000 ] - [ -0.0048106500000000, 0.0065486100000000, -0.0033145600000000 ] - [ -0.0025387400000000, -0.0048820600000000, 0.0029792200000000 ] - [ -0.0024487900000000, -0.0049483900000000, 0.0028600800000000 ] - [ 0.0002121400000000, -0.0031099000000000, 0.0021397100000000 ] - [ -0.0027365100000000, -0.0053743600000000, 0.0028096000000000 ] - [ -0.0115598000000000, 0.0088786600000000, 0.0058759100000000 ] - [ -0.0119882300000000, 0.0076128100000000, 0.0056431200000000 ] - [ -0.0108886200000000, 0.0083984500000000, 0.0052796300000000 ] - [ -0.0123627600000000, 0.0077379400000000, 0.0062252900000000 ] - [ 0.0312320300000000, 0.0106816500000000, -0.0217839800000000 ] - [ 0.0106186700000000, 0.0070591000000000, -0.0053397700000000 ] - [ 0.0125216400000000, 0.0084520100000000, -0.0055457600000000 ] - [ 0.0114660800000000, 0.0082234200000000, -0.0056474400000000 ] - [ 0.0044948000000000, -0.0052722500000000, -0.0033095100000000 ] - [ 0.0025336000000000, -0.0040687200000000, -0.0028262500000000 ] - [ 0.0023851700000000, -0.0053629700000000, -0.0027288500000000 ] - [ 0.0024526500000000, -0.0051466900000000, -0.0032158900000000 ] - [ 0.0047263900000000, -0.0042457700000000, 0.0041048000000000 ] - [ 0.0040630600000000, -0.0074420200000000, 0.0014502100000000 ] - [ 0.0035078100000000, -0.0061588200000000, 0.0033664700000000 ] - [ 0.0031288800000000, -0.0054886100000000, 0.0031198700000000 ] - [ -0.0343054600000000, 0.0098482700000000, 0.0199506100000000 ] - [ 0.0031685300000000, -0.0064686600000000, -0.0004964300000000 ] - [ 0.0029681300000000, -0.0067891300000000, -0.0004302700000000 ] - [ 0.0032181000000000, -0.0070545500000000, -0.0003566800000000 ] - [ -0.0009588500000000, 0.0031807000000000, 0.0048923700000000 ] - [ -0.0013755300000000, 0.0039520900000000, 0.0058183700000000 ] - [ -0.0015521500000000, 0.0040779000000000, 0.0057297900000000 ] - [ -0.0011875400000000, 0.0036567900000000, 0.0058205300000000 ] - [ -0.0035554600000000, -0.0071013300000000, 0.0004921800000000 ] - [ -0.0028452600000000, -0.0063461500000000, 0.0004142100000000 ] - [ -0.0035527300000000, -0.0070643300000000, 0.0005904900000000 ] - [ -0.0028438100000000, -0.0066636800000000, 0.0004344800000000 ] - [ 0.0095099600000000, -0.0072631800000000, -0.0038696300000000 ] - [ 0.0093202100000000, -0.0069438700000000, -0.0039687800000000 ] - [ 0.0089626600000000, -0.0070158500000000, -0.0039218700000000 ] - [ 0.0117773100000000, -0.0089474700000000, -0.0042970200000000 ] - [ -0.0089104800000000, -0.0022205300000000, -0.0003640800000000 ] - [ -0.0077814600000000, -0.0070768900000000, 0.0048245200000000 ] - [ -0.0095167700000000, -0.0080552600000000, 0.0036493200000000 ] - [ -0.0093091500000000, -0.0069361100000000, 0.0039776500000000 ] - [ 0.0010778300000000, 0.0038383600000000, -0.0058608400000000 ] - [ 0.0015518300000000, 0.0037860600000000, -0.0056284400000000 ] - [ -0.0001540500000000, 0.0043080000000000, -0.0040554000000000 ] - [ 0.0018008600000000, 0.0043267000000000, -0.0057389600000000 ] - [ -0.0029288200000000, -0.0056423700000000, -0.0030781600000000 ] - [ -0.0031496900000000, -0.0057156500000000, -0.0029335900000000 ] - [ -0.0029885300000000, -0.0055653300000000, -0.0033105500000000 ] - [ -0.0012151200000000, -0.0079013500000000, -0.0071174500000000 ] - [ 0.0018672100000000, 0.0000307200000000, -0.0010247000000000 ] - [ 0.0019468600000000, 0.0003836600000000, -0.0009784200000000 ] - [ 0.0019686100000000, 0.0004667000000000, -0.0011900400000000 ] - [ 0.0019527200000000, 0.0004524300000000, -0.0011114200000000 ] - [ -0.0074922400000000, 0.0050158100000000, -0.0043664600000000 ] - [ -0.0066982000000000, 0.0054285500000000, -0.0044608900000000 ] - [ -0.0066341200000000, 0.0050989000000000, -0.0046235800000000 ] - [ -0.0063003800000000, 0.0054502500000000, -0.0044455700000000 ] - [ -0.0020682700000000, 0.0001730200000000, -0.0000892200000000 ] - [ -0.0018156200000000, 0.0005351800000000, 0.0011418000000000 ] - [ -0.0019826200000000, 0.0003476800000000, 0.0011341600000000 ] - [ -0.0018965300000000, 0.0003432000000000, 0.0011874000000000 ] - [ 0.0082601700000000, 0.0004893800000000, 0.0127549700000000 ] - [ 0.0075539500000000, 0.0054731500000000, 0.0043216400000000 ] - [ 0.0068185000000000, 0.0052398600000000, 0.0044042400000000 ] - [ 0.0073211900000000, 0.0052056600000000, 0.0043648600000000 ]- atom: 37 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ -0.0001047300000000, 0.0002491800000000, -0.0006186000000000 ] - [ 0.0010195500000000, 0.0003642700000000, -0.0006509500000000 ] - [ 0.0004656600000000, 0.0003894300000000, -0.0005879200000000 ] - [ 0.0007422400000000, 0.0003993900000000, -0.0005500100000000 ] - [ -0.0007073600000000, 0.0002018300000000, 0.0005439400000000 ] - [ -0.0005747000000000, 0.0003258000000000, 0.0006635200000000 ] - [ -0.0006967700000000, 0.0007897300000000, 0.0008751100000000 ] - [ -0.0003187400000000, 0.0005510500000000, 0.0004953300000000 ] - [ 0.0036827100000000, 0.0060962200000000, 0.0040031000000000 ] - [ 0.0048845000000000, 0.0055053100000000, 0.0037986800000000 ] - [ -0.0044099100000000, 0.0202837800000000, 0.0083627200000000 ] - [ 0.0047455700000000, 0.0065534300000000, 0.0031818400000000 ] - [ -0.0025356800000000, 0.0040065000000000, -0.0055552700000000 ] - [ -0.0008507700000000, 0.0074671200000000, -0.0029609800000000 ] - [ -0.0044462900000000, 0.0059362800000000, -0.0034295400000000 ] - [ -0.0039022700000000, 0.0057692700000000, -0.0039173100000000 ] - [ -0.0023887000000000, -0.0052735200000000, 0.0027863900000000 ] - [ -0.0024800500000000, -0.0052048700000000, 0.0029047100000000 ] - [ -0.0051601700000000, -0.0070159400000000, 0.0036143700000000 ] - [ -0.0021904600000000, -0.0047822700000000, 0.0029542800000000 ] - [ -0.0118481400000000, 0.0072605400000000, 0.0049894300000000 ] - [ -0.0114250700000000, 0.0085176000000000, 0.0052199300000000 ] - [ -0.0125692600000000, 0.0077483400000000, 0.0055418400000000 ] - [ -0.0110625300000000, 0.0084207400000000, 0.0046349800000000 ] - [ -0.0075533100000000, 0.0055810600000000, 0.0106188900000000 ] - [ 0.0127756000000000, 0.0090601600000000, -0.0055231800000000 ] - [ 0.0108912900000000, 0.0076837100000000, -0.0053148500000000 ] - [ 0.0119387000000000, 0.0079104600000000, -0.0052179400000000 ] - [ 0.0004522800000000, -0.0048742700000000, -0.0024569800000000 ] - [ 0.0023845100000000, -0.0060875200000000, -0.0029416600000000 ] - [ 0.0025453200000000, -0.0048001800000000, -0.0030229500000000 ] - [ 0.0024770300000000, -0.0050030500000000, -0.0025527900000000 ] - [ 0.0013799400000000, -0.0069670900000000, 0.0020676000000000 ] - [ 0.0020563000000000, -0.0037654300000000, 0.0047090800000000 ] - [ 0.0025984200000000, -0.0050331700000000, 0.0028116200000000 ] - [ 0.0029844400000000, -0.0056900100000000, 0.0030622900000000 ] - [ 0.0399010100000000, -0.0236611500000000, -0.0204995600000000 ] - [ 0.0029184000000000, -0.0069884100000000, -0.0003672600000000 ] - [ 0.0031153700000000, -0.0066645500000000, -0.0004354900000000 ] - [ 0.0028694800000000, -0.0064044200000000, -0.0005070500000000 ] - [ -0.0019465200000000, 0.0047412700000000, 0.0066119000000000 ] - [ -0.0015244500000000, 0.0039783400000000, 0.0057021900000000 ] - [ -0.0013505600000000, 0.0038541500000000, 0.0057870900000000 ] - [ -0.0017135100000000, 0.0042703100000000, 0.0056978100000000 ] - [ -0.0025361000000000, -0.0063589100000000, 0.0003737700000000 ] - [ -0.0032448000000000, -0.0071177800000000, 0.0004495700000000 ] - [ -0.0025333800000000, -0.0063880300000000, 0.0002786700000000 ] - [ -0.0032432800000000, -0.0067973500000000, 0.0004303100000000 ] - [ 0.0091429400000000, -0.0065369100000000, -0.0039920800000000 ] - [ 0.0093344600000000, -0.0068540900000000, -0.0038939800000000 ] - [ 0.0096983600000000, -0.0067956200000000, -0.0039378400000000 ] - [ 0.0068511700000000, -0.0048478100000000, -0.0035901800000000 ] - [ -0.0096931100000000, -0.0115861900000000, 0.0081979600000000 ] - [ -0.0108416100000000, -0.0067284000000000, 0.0030586400000000 ] - [ -0.0091378800000000, -0.0057483200000000, 0.0042124900000000 ] - [ -0.0093434700000000, -0.0068627800000000, 0.0038847400000000 ] - [ 0.0018246800000000, 0.0040893000000000, -0.0056544000000000 ] - [ 0.0013494200000000, 0.0041414700000000, -0.0058866900000000 ] - [ 0.0030605800000000, 0.0035991400000000, -0.0074794200000000 ] - [ 0.0011004400000000, 0.0036032000000000, -0.0057767800000000 ] - [ -0.0031734600000000, -0.0055449000000000, -0.0031003200000000 ] - [ -0.0029565100000000, -0.0054703800000000, -0.0032459300000000 ] - [ -0.0031183400000000, -0.0056220400000000, -0.0028716100000000 ] - [ -0.0049393000000000, -0.0032518500000000, 0.0010076000000000 ] - [ 0.0020189800000000, 0.0007918300000000, -0.0013181200000000 ] - [ 0.0019428200000000, 0.0004465300000000, -0.0013576300000000 ] - [ 0.0019201500000000, 0.0003633900000000, -0.0011473900000000 ] - [ 0.0019347700000000, 0.0003754300000000, -0.0012208400000000 ] - [ -0.0066142200000000, 0.0055931900000000, -0.0044399800000000 ] - [ -0.0073988100000000, 0.0051834400000000, -0.0043462600000000 ] - [ -0.0073925100000000, 0.0055572700000000, -0.0041992700000000 ] - [ -0.0077884400000000, 0.0051581000000000, -0.0043591500000000 ] - [ -0.0018141700000000, 0.0006522900000000, 0.0024093100000000 ] - [ -0.0020729300000000, 0.0002946500000000, 0.0011912900000000 ] - [ -0.0019063100000000, 0.0004817700000000, 0.0011984600000000 ] - [ -0.0019916400000000, 0.0004854800000000, 0.0011456700000000 ] - [ 0.0058755600000000, 0.0100835300000000, -0.0038802100000000 ] - [ 0.0065539900000000, 0.0051380600000000, 0.0044871100000000 ] - [ 0.0072799000000000, 0.0053705700000000, 0.0044032900000000 ] - [ 0.0067836700000000, 0.0054033300000000, 0.0044408800000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004869900000000, 0.0002329500000000, -0.0001650000000000 ] - [ 0.0007434100000000, 0.0003640400000000, -0.0007223900000000 ] - [ 0.0003763800000000, 0.0002363800000000, -0.0010042900000000 ] - [ 0.0008211200000000, 0.0003914900000000, -0.0004806500000000 ] - [ -0.0007433900000000, 0.0000919400000000, 0.0005119700000000 ] - [ -0.0005650800000000, -0.0000167800000000, 0.0006598700000000 ] - [ -0.0008345300000000, 0.0011608900000000, 0.0006693400000000 ] - [ -0.0002984600000000, 0.0008366300000000, 0.0006749100000000 ] - [ 0.0043570400000000, 0.0040289600000000, 0.0035659800000000 ] - [ 0.0044561900000000, 0.0052709900000000, 0.0040473200000000 ] - [ -0.0085535400000000, 0.0379562600000000, 0.0111001300000000 ] - [ 0.0049502700000000, 0.0069716600000000, 0.0031596300000000 ] - [ -0.0003198400000000, 0.0053670300000000, -0.0054344600000000 ] - [ -0.0078706700000000, 0.0083404800000000, -0.0057033300000000 ] - [ -0.0045319800000000, 0.0056694000000000, -0.0033063200000000 ] - [ -0.0026220100000000, 0.0047078200000000, -0.0037824900000000 ] - [ -0.0019122900000000, -0.0061383400000000, 0.0026470500000000 ] - [ -0.0025527900000000, -0.0054521500000000, 0.0028839000000000 ] - [ -0.0019321800000000, -0.0046626900000000, 0.0029715400000000 ] - [ -0.0023284800000000, -0.0044240200000000, 0.0027825900000000 ] - [ -0.0117746500000000, 0.0073101000000000, 0.0049721700000000 ] - [ -0.0110527500000000, 0.0072171600000000, 0.0056548600000000 ] - [ -0.0108585100000000, 0.0085222000000000, 0.0069185600000000 ] - [ -0.0108158700000000, 0.0077508900000000, 0.0051563300000000 ] - [ 0.0100382800000000, 0.0367211200000000, -0.0251729300000000 ] - [ 0.0120250900000000, 0.0088588800000000, -0.0057714000000000 ] - [ 0.0086245100000000, 0.0063403800000000, -0.0044891700000000 ] - [ 0.0122196900000000, 0.0076941100000000, -0.0050258400000000 ] - [ 0.0012818700000000, -0.0050928500000000, -0.0017810100000000 ] - [ 0.0022176300000000, -0.0041106200000000, -0.0027358200000000 ] - [ 0.0026753900000000, -0.0048348800000000, -0.0034967800000000 ] - [ 0.0037381700000000, -0.0043445400000000, -0.0020289200000000 ] - [ 0.0046402200000000, -0.0055693400000000, 0.0040229600000000 ] - [ 0.0025322700000000, -0.0044707200000000, 0.0040201000000000 ] - [ 0.0010861600000000, -0.0038280600000000, 0.0016381300000000 ] - [ 0.0029004000000000, -0.0057884500000000, 0.0030543900000000 ] - [ 0.0203256500000000, -0.0844838800000000, 0.0215736700000000 ] - [ 0.0033022600000000, -0.0071657200000000, -0.0004141700000000 ] - [ 0.0029814400000000, -0.0056751200000000, -0.0006713800000000 ] - [ 0.0027177200000000, -0.0062692900000000, -0.0005468200000000 ] - [ -0.0031196500000000, 0.0051739300000000, 0.0070962800000000 ] - [ -0.0011488800000000, 0.0040775200000000, 0.0062830200000000 ] - [ -0.0013978500000000, 0.0038575600000000, 0.0057866500000000 ] - [ -0.0022057400000000, 0.0041560900000000, 0.0055052800000000 ] - [ -0.0027039500000000, -0.0068899700000000, 0.0004409500000000 ] - [ -0.0031098100000000, -0.0067998300000000, 0.0003676700000000 ] - [ -0.0026756100000000, -0.0069004600000000, 0.0002518300000000 ] - [ -0.0034319400000000, -0.0067959900000000, 0.0004030100000000 ] - [ 0.0091048200000000, -0.0064472300000000, -0.0039183700000000 ] - [ 0.0091067200000000, -0.0063125900000000, -0.0040040300000000 ] - [ 0.0092902400000000, -0.0073244300000000, -0.0040525600000000 ] - [ 0.0073526900000000, -0.0060830400000000, -0.0042865300000000 ] - [ -0.0022580800000000, -0.0011439100000000, -0.0042059400000000 ] - [ -0.0101116900000000, -0.0070534500000000, 0.0035597300000000 ] - [ -0.0086229800000000, -0.0023216200000000, 0.0049731900000000 ] - [ -0.0094016600000000, -0.0067678600000000, 0.0038260400000000 ] - [ 0.0018194100000000, 0.0050528000000000, -0.0056996500000000 ] - [ 0.0014935400000000, 0.0043094200000000, -0.0058054600000000 ] - [ 0.0004452900000000, 0.0053219200000000, -0.0012110900000000 ] - [ 0.0011190700000000, 0.0035075000000000, -0.0058047600000000 ] - [ -0.0030986500000000, -0.0053202400000000, -0.0032000600000000 ] - [ -0.0030639800000000, -0.0049126400000000, -0.0032582100000000 ] - [ -0.0033056800000000, -0.0060669800000000, -0.0028554100000000 ] - [ -0.0046891000000000, -0.0068343600000000, -0.0005069600000000 ] - [ 0.0017650100000000, 0.0009825000000000, -0.0015415800000000 ] - [ 0.0020940100000000, 0.0005010500000000, -0.0009751300000000 ] - [ 0.0019254800000000, 0.0004543500000000, -0.0009661000000000 ] - [ 0.0017870800000000, 0.0002782700000000, -0.0013239300000000 ] - [ -0.0066684400000000, 0.0056779400000000, -0.0045182700000000 ] - [ -0.0067835900000000, 0.0057744100000000, -0.0046070000000000 ] - [ -0.0075744500000000, 0.0058332300000000, -0.0065087600000000 ] - [ -0.0084870800000000, 0.0050337000000000, -0.0043405200000000 ] - [ -0.0022309800000000, -0.0002556100000000, 0.0026861500000000 ] - [ -0.0020331500000000, 0.0001503200000000, 0.0012634600000000 ] - [ -0.0019900600000000, 0.0007079200000000, 0.0012302400000000 ] - [ -0.0019843800000000, 0.0006098100000000, 0.0011231100000000 ] - [ 0.0037414700000000, 0.0068395300000000, -0.0046236100000000 ] - [ 0.0070215500000000, 0.0050719300000000, 0.0045786200000000 ] - [ 0.0075332200000000, 0.0055836300000000, 0.0044194000000000 ] - [ 0.0065666800000000, 0.0055605400000000, 0.0044670600000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007730600000000, 0.0005483600000000, -0.0010745800000000 ] - [ 0.0005216300000000, 0.0004160100000000, -0.0005132800000000 ] - [ 0.0008837500000000, 0.0005477100000000, -0.0002353500000000 ] - [ 0.0004438700000000, 0.0003877400000000, -0.0007546000000000 ] - [ -0.0005201600000000, 0.0006873700000000, 0.0007234500000000 ] - [ -0.0006977600000000, 0.0007963100000000, 0.0005765900000000 ] - [ -0.0004271700000000, -0.0003845100000000, 0.0005607700000000 ] - [ -0.0009634500000000, -0.0000573100000000, 0.0005640400000000 ] - [ 0.0043477700000000, 0.0082905500000000, 0.0036736300000000 ] - [ 0.0042559500000000, 0.0070444400000000, 0.0031886900000000 ] - [ 0.0164509700000000, -0.0239565200000000, -0.0035854600000000 ] - [ 0.0037685500000000, 0.0053461000000000, 0.0040752200000000 ] - [ -0.0083920600000000, 0.0069325500000000, -0.0017822500000000 ] - [ -0.0008460900000000, 0.0039708100000000, -0.0015220000000000 ] - [ -0.0041765400000000, 0.0066505700000000, -0.0039244200000000 ] - [ -0.0060815900000000, 0.0075992900000000, -0.0034507600000000 ] - [ -0.0030177000000000, -0.0040161600000000, 0.0031160700000000 ] - [ -0.0023766100000000, -0.0047045100000000, 0.0028796000000000 ] - [ -0.0029812900000000, -0.0055085700000000, 0.0027966700000000 ] - [ -0.0026026800000000, -0.0057347400000000, 0.0029816700000000 ] - [ -0.0116341500000000, 0.0088237000000000, 0.0058912500000000 ] - [ -0.0123544800000000, 0.0089223800000000, 0.0052099200000000 ] - [ -0.0125034600000000, 0.0076273600000000, 0.0039718000000000 ] - [ -0.0125865600000000, 0.0083523100000000, 0.0057048400000000 ] - [ 0.0132643300000000, -0.0207567300000000, 0.0151806900000000 ] - [ 0.0113829500000000, 0.0072774700000000, -0.0050890300000000 ] - [ 0.0147600300000000, 0.0097868000000000, -0.0063713200000000 ] - [ 0.0111896300000000, 0.0084427100000000, -0.0058359000000000 ] - [ 0.0036528200000000, -0.0050678600000000, -0.0039767000000000 ] - [ 0.0026966300000000, -0.0060549800000000, -0.0030400400000000 ] - [ 0.0022551100000000, -0.0053118000000000, -0.0022743500000000 ] - [ 0.0012025200000000, -0.0058065500000000, -0.0037299300000000 ] - [ 0.0014551700000000, -0.0056192400000000, 0.0021514100000000 ] - [ 0.0035697300000000, -0.0067156500000000, 0.0021545700000000 ] - [ 0.0050041000000000, -0.0073495100000000, 0.0045299800000000 ] - [ 0.0031940300000000, -0.0054027700000000, 0.0031250600000000 ] - [ -0.0131854900000000, 0.0694667600000000, -0.0237595800000000 ] - [ 0.0027807300000000, -0.0062850500000000, -0.0004531500000000 ] - [ 0.0031040800000000, -0.0077770200000000, -0.0001956700000000 ] - [ 0.0033659200000000, -0.0071835700000000, -0.0003197300000000 ] - [ 0.0002237600000000, 0.0027652200000000, 0.0043834900000000 ] - [ -0.0017537800000000, 0.0038539200000000, 0.0052330300000000 ] - [ -0.0015045600000000, 0.0040709800000000, 0.0057308000000000 ] - [ -0.0007016000000000, 0.0037771900000000, 0.0060110400000000 ] - [ -0.0033786400000000, -0.0065534100000000, 0.0004242100000000 ] - [ -0.0029747400000000, -0.0066584200000000, 0.0004972800000000 ] - [ -0.0034165200000000, -0.0065639300000000, 0.0006092300000000 ] - [ -0.0026589600000000, -0.0066546600000000, 0.0004599200000000 ] - [ 0.0095503700000000, -0.0073492800000000, -0.0039442900000000 ] - [ 0.0095507900000000, -0.0074863100000000, -0.0038564600000000 ] - [ 0.0093541500000000, -0.0064704700000000, -0.0038129500000000 ] - [ 0.0112672900000000, -0.0076732900000000, -0.0035864100000000 ] - [ -0.0165131300000000, -0.0127213900000000, 0.0121718800000000 ] - [ -0.0085480100000000, -0.0067434500000000, 0.0042973300000000 ] - [ -0.0100230500000000, -0.0114444000000000, 0.0028964900000000 ] - [ -0.0092570800000000, -0.0070309600000000, 0.0040328300000000 ] - [ 0.0010852700000000, 0.0028831200000000, -0.0058155600000000 ] - [ 0.0014084000000000, 0.0036226500000000, -0.0057119900000000 ] - [ 0.0024681100000000, 0.0026225500000000, -0.0102603300000000 ] - [ 0.0017843500000000, 0.0044264900000000, -0.0057141800000000 ] - [ -0.0030040600000000, -0.0058668000000000, -0.0029811200000000 ] - [ -0.0030348600000000, -0.0062732300000000, -0.0029234900000000 ] - [ -0.0027963800000000, -0.0051201400000000, -0.0033246600000000 ] - [ -0.0014179500000000, -0.0043797300000000, -0.0056933200000000 ] - [ 0.0021232300000000, -0.0001516200000000, -0.0007967700000000 ] - [ 0.0017978000000000, 0.0003245300000000, -0.0013689600000000 ] - [ 0.0019641000000000, 0.0003705300000000, -0.0013717700000000 ] - [ 0.0021047200000000, 0.0005476800000000, -0.0010185900000000 ] - [ -0.0074342200000000, 0.0049318800000000, -0.0042913500000000 ] - [ -0.0073232600000000, 0.0048338000000000, -0.0042014100000000 ] - [ -0.0065493300000000, 0.0047919600000000, -0.0023158600000000 ] - [ -0.0056374800000000, 0.0055825600000000, -0.0044689600000000 ] - [ -0.0016676500000000, 0.0010851500000000, -0.0003279200000000 ] - [ -0.0018584800000000, 0.0006766400000000, 0.0010753900000000 ] - [ -0.0019008800000000, 0.0001185500000000, 0.0011087600000000 ] - [ -0.0019079400000000, 0.0002168300000000, 0.0012160600000000 ] - [ 0.0104103400000000, 0.0038020300000000, 0.0135139400000000 ] - [ 0.0070825400000000, 0.0055386600000000, 0.0042275200000000 ] - [ 0.0065756700000000, 0.0050242700000000, 0.0043877500000000 ] - [ 0.0075355900000000, 0.0050500300000000, 0.0043416000000000 ]- atom: 37 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ 0.0007235900000000, 0.0007960800000000, -0.0008749600000000 ] - [ 0.0006004800000000, 0.0004275600000000, -0.0006242400000000 ] - [ 0.0006662000000000, 0.0000322100000000, -0.0008035400000000 ] - [ 0.0005914700000000, 0.0003913700000000, -0.0006899500000000 ] - [ -0.0006419000000000, 0.0004415100000000, 0.0006403500000000 ] - [ -0.0006208600000000, 0.0004440300000000, 0.0005800500000000 ] - [ -0.0010945200000000, 0.0001256000000000, 0.0003421800000000 ] - [ -0.0000748900000000, 0.0003028700000000, 0.0004117200000000 ] - [ 0.0045509600000000, 0.0068505300000000, 0.0040087900000000 ] - [ 0.0041196600000000, 0.0062846500000000, 0.0035769500000000 ] - [ -0.0028614100000000, 0.0213131900000000, 0.0136790100000000 ] - [ 0.0040904900000000, 0.0059886300000000, 0.0041035500000000 ] - [ -0.0028362400000000, 0.0042090300000000, -0.0017595900000000 ] - [ -0.0046692600000000, 0.0052879900000000, -0.0017667800000000 ] - [ -0.0043298300000000, 0.0062250300000000, -0.0036689200000000 ] - [ -0.0047243100000000, 0.0064716700000000, -0.0033510000000000 ] - [ -0.0024198100000000, -0.0048324500000000, 0.0029171600000000 ] - [ -0.0024462800000000, -0.0050358800000000, 0.0028464500000000 ] - [ -0.0020029600000000, -0.0104985500000000, 0.0101536500000000 ] - [ -0.0024506800000000, -0.0050885300000000, 0.0029096500000000 ] - [ -0.0116384100000000, 0.0082123500000000, 0.0056281400000000 ] - [ -0.0115629800000000, 0.0078890400000000, 0.0061323800000000 ] - [ -0.0114486800000000, 0.0087490500000000, 0.0054303700000000 ] - [ -0.0120470100000000, 0.0085976700000000, 0.0066585400000000 ] - [ -0.0022897500000000, -0.0207541800000000, 0.0925436800000000 ] - [ 0.0116889900000000, 0.0080305900000000, -0.0054172600000000 ] - [ 0.0124956800000000, 0.0084249400000000, -0.0056501400000000 ] - [ 0.0115791700000000, 0.0080943400000000, -0.0055157200000000 ] - [ 0.0017694900000000, -0.0047915500000000, -0.0027849100000000 ] - [ 0.0024269500000000, -0.0036783900000000, -0.0039612200000000 ] - [ 0.0025134100000000, -0.0052250300000000, -0.0027716100000000 ] - [ 0.0024656800000000, -0.0051636200000000, -0.0037680200000000 ] - [ 0.0042144200000000, -0.0053811200000000, 0.0039608600000000 ] - [ 0.0029709500000000, -0.0053980800000000, 0.0031543100000000 ] - [ 0.0033917400000000, -0.0062197700000000, 0.0035865900000000 ] - [ 0.0031140900000000, -0.0055701700000000, 0.0030931300000000 ] - [ 0.0252294200000000, 0.0165572000000000, -0.1361424500000000 ] - [ 0.0029743900000000, -0.0067186000000000, -0.0004358200000000 ] - [ 0.0030522400000000, -0.0069713000000000, -0.0004285900000000 ] - [ 0.0031143300000000, -0.0068317300000000, -0.0003801600000000 ] - [ -0.0026953800000000, 0.0047893200000000, 0.0063971800000000 ] - [ -0.0015539600000000, 0.0037979500000000, 0.0056129000000000 ] - [ -0.0014881200000000, 0.0039920300000000, 0.0057900100000000 ] - [ -0.0012777900000000, 0.0037092600000000, 0.0058696200000000 ] - [ -0.0028678500000000, -0.0065357700000000, 0.0003724300000000 ] - [ -0.0030509800000000, -0.0067176500000000, 0.0003492200000000 ] - [ -0.0029701300000000, -0.0067269400000000, 0.0003683900000000 ] - [ -0.0030716400000000, -0.0066658700000000, 0.0003489200000000 ] - [ 0.0094809400000000, -0.0071033400000000, -0.0039888600000000 ] - [ 0.0092173000000000, -0.0069903400000000, -0.0040898400000000 ] - [ 0.0094496300000000, -0.0065002700000000, -0.0039780500000000 ] - [ 0.0100215900000000, -0.0089976300000000, -0.0053717900000000 ] - [ -0.0118206300000000, -0.0097278600000000, 0.0045855100000000 ] - [ -0.0095709900000000, -0.0068018000000000, 0.0038988100000000 ] - [ -0.0097132400000000, -0.0078810000000000, 0.0036641400000000 ] - [ -0.0092751600000000, -0.0068888800000000, 0.0039618600000000 ] - [ 0.0012537300000000, 0.0036895200000000, -0.0058011500000000 ] - [ 0.0014642500000000, 0.0039451000000000, -0.0057131800000000 ] - [ 0.0006005000000000, 0.0076826200000000, -0.0040264700000000 ] - [ 0.0013945900000000, 0.0039726800000000, -0.0058096500000000 ] - [ -0.0029939100000000, -0.0055904500000000, -0.0031054900000000 ] - [ -0.0031114400000000, -0.0058078600000000, -0.0030813900000000 ] - [ -0.0030343700000000, -0.0054489900000000, -0.0032455600000000 ] - [ -0.0047767800000000, -0.0026325200000000, -0.0030234200000000 ] - [ 0.0018904000000000, 0.0007209200000000, -0.0002101400000000 ] - [ 0.0018363600000000, 0.0003734800000000, -0.0007041600000000 ] - [ 0.0018787000000000, 0.0004312700000000, -0.0011151300000000 ] - [ 0.0018876500000000, 0.0005487900000000, -0.0007921100000000 ] - [ -0.0070829700000000, 0.0051936300000000, -0.0043919600000000 ] - [ -0.0067412600000000, 0.0055622300000000, -0.0045672900000000 ] - [ -0.0078682600000000, 0.0018303600000000, 0.0006332300000000 ] - [ -0.0059734900000000, 0.0051673800000000, -0.0043080100000000 ] - [ -0.0033407700000000, 0.0014613200000000, 0.0047329100000000 ] - [ -0.0018917400000000, 0.0004461300000000, 0.0011168000000000 ] - [ -0.0019396200000000, 0.0003771900000000, 0.0011125200000000 ] - [ -0.0019286900000000, 0.0003915500000000, 0.0011804900000000 ] - [ 0.0102431300000000, 0.0010252100000000, 0.0089478100000000 ] - [ 0.0071386100000000, 0.0053268500000000, 0.0041924100000000 ] - [ 0.0069143400000000, 0.0053342900000000, 0.0042818100000000 ] - [ 0.0071834200000000, 0.0052599000000000, 0.0043440800000000 ]- atom: 37 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ 0.0005395500000000, -0.0000105900000000, -0.0003682300000000 ] - [ 0.0006659200000000, 0.0003528500000000, -0.0006105900000000 ] - [ 0.0005998400000000, 0.0007467300000000, -0.0004367300000000 ] - [ 0.0006745100000000, 0.0003878300000000, -0.0005463900000000 ] - [ -0.0006239500000000, 0.0003404700000000, 0.0005965800000000 ] - [ -0.0006451500000000, 0.0003381600000000, 0.0006569400000000 ] - [ -0.0001731400000000, 0.0006497300000000, 0.0008882500000000 ] - [ -0.0011869900000000, 0.0004740000000000, 0.0008252400000000 ] - [ 0.0041529700000000, 0.0054887400000000, 0.0032312500000000 ] - [ 0.0045877000000000, 0.0060333900000000, 0.0036533100000000 ] - [ 0.0114772300000000, -0.0089677900000000, -0.0065313800000000 ] - [ 0.0046221200000000, 0.0063204400000000, 0.0031380900000000 ] - [ -0.0059087800000000, 0.0080993000000000, -0.0054688400000000 ] - [ -0.0040205900000000, 0.0070046500000000, -0.0054325800000000 ] - [ -0.0043760000000000, 0.0060999800000000, -0.0035613900000000 ] - [ -0.0039960200000000, 0.0058490300000000, -0.0038801900000000 ] - [ -0.0025108800000000, -0.0053101900000000, 0.0028539700000000 ] - [ -0.0024799700000000, -0.0051136600000000, 0.0029243900000000 ] - [ -0.0029619500000000, 0.0002771400000000, -0.0041622800000000 ] - [ -0.0024751100000000, -0.0050666700000000, 0.0028637000000000 ] - [ -0.0117760500000000, 0.0079214000000000, 0.0052370600000000 ] - [ -0.0118534200000000, 0.0082452400000000, 0.0047319400000000 ] - [ -0.0119238800000000, 0.0073729200000000, 0.0054486100000000 ] - [ -0.0113837200000000, 0.0075320300000000, 0.0042075600000000 ] - [ 0.0250223400000000, 0.0344093100000000, -0.0991131000000000 ] - [ 0.0117291300000000, 0.0080990200000000, -0.0054408400000000 ] - [ 0.0109370300000000, 0.0077170700000000, -0.0052198200000000 ] - [ 0.0118339300000000, 0.0080370200000000, -0.0053462900000000 ] - [ 0.0031764900000000, -0.0053852300000000, -0.0029934100000000 ] - [ 0.0024935100000000, -0.0064753600000000, -0.0018107000000000 ] - [ 0.0024125400000000, -0.0049157100000000, -0.0030148500000000 ] - [ 0.0024484800000000, -0.0049966700000000, -0.0020099900000000 ] - [ 0.0018897900000000, -0.0058095500000000, 0.0022188800000000 ] - [ 0.0031338800000000, -0.0057891600000000, 0.0030232700000000 ] - [ 0.0027254000000000, -0.0049737900000000, 0.0026008900000000 ] - [ 0.0029813000000000, -0.0056190000000000, 0.0030845000000000 ] - [ -0.0182767800000000, -0.0274192000000000, 0.1305878000000000 ] - [ 0.0031134100000000, -0.0067347900000000, -0.0004301600000000 ] - [ 0.0030404600000000, -0.0064992300000000, -0.0004322800000000 ] - [ 0.0029777200000000, -0.0066297300000000, -0.0004843800000000 ] - [ -0.0001969500000000, 0.0031352400000000, 0.0051150700000000 ] - [ -0.0013466500000000, 0.0041223000000000, 0.0058989000000000 ] - [ -0.0014095700000000, 0.0039282100000000, 0.0057311500000000 ] - [ -0.0016147200000000, 0.0042157400000000, 0.0056527500000000 ] - [ -0.0032202200000000, -0.0069210500000000, 0.0004923800000000 ] - [ -0.0030383400000000, -0.0067410200000000, 0.0005143800000000 ] - [ -0.0031293700000000, -0.0067357700000000, 0.0004962100000000 ] - [ -0.0030193000000000, -0.0067878200000000, 0.0005155000000000 ] - [ 0.0091702100000000, -0.0066998300000000, -0.0038729900000000 ] - [ 0.0094309900000000, -0.0068113200000000, -0.0037730600000000 ] - [ 0.0091877200000000, -0.0072951800000000, -0.0038885800000000 ] - [ 0.0086544800000000, -0.0047955400000000, -0.0024780000000000 ] - [ -0.0069257100000000, -0.0041722600000000, 0.0033583900000000 ] - [ -0.0090864400000000, -0.0069924200000000, 0.0039568100000000 ] - [ -0.0089400400000000, -0.0059512200000000, 0.0041908200000000 ] - [ -0.0093742900000000, -0.0069112100000000, 0.0039003200000000 ] - [ 0.0016419800000000, 0.0042262600000000, -0.0057164300000000 ] - [ 0.0014334000000000, 0.0039766900000000, -0.0058051200000000 ] - [ 0.0023038800000000, 0.0002914300000000, -0.0074635400000000 ] - [ 0.0015025800000000, 0.0039529300000000, -0.0057108500000000 ] - [ -0.0031074700000000, -0.0055965500000000, -0.0030717000000000 ] - [ -0.0029890100000000, -0.0053834500000000, -0.0030947800000000 ] - [ -0.0030678800000000, -0.0057318000000000, -0.0029336600000000 ] - [ -0.0013346400000000, -0.0085088200000000, -0.0031693500000000 ] - [ 0.0019936700000000, 0.0001117200000000, -0.0021172500000000 ] - [ 0.0020463100000000, 0.0004620300000000, -0.0016169200000000 ] - [ 0.0020036700000000, 0.0004041600000000, -0.0012022200000000 ] - [ 0.0019961000000000, 0.0002885100000000, -0.0015276000000000 ] - [ -0.0070111700000000, 0.0054177900000000, -0.0044083900000000 ] - [ -0.0073589600000000, 0.0050469000000000, -0.0042310200000000 ] - [ -0.0062336400000000, 0.0087967900000000, -0.0095107000000000 ] - [ -0.0081241500000000, 0.0054510000000000, -0.0044956200000000 ] - [ -0.0005762700000000, -0.0005828600000000, -0.0023230400000000 ] - [ -0.0019903900000000, 0.0003908000000000, 0.0012039000000000 ] - [ -0.0019424800000000, 0.0004552300000000, 0.0012106000000000 ] - [ -0.0019534100000000, 0.0004425800000000, 0.0011422900000000 ] - [ 0.0039189100000000, 0.0095071400000000, -0.0000257600000000 ] - [ 0.0069523000000000, 0.0052865500000000, 0.0046054200000000 ] - [ 0.0071801500000000, 0.0052756200000000, 0.0045177300000000 ] - [ 0.0069118200000000, 0.0053523400000000, 0.0044561800000000 ]- atom: 41 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ 0.0011414400000000, 0.0008486600000000, 0.0000170900000000 ] - [ 0.0002368800000000, 0.0004245400000000, -0.0005566000000000 ] - [ 0.0006288500000000, 0.0005307600000000, -0.0006313400000000 ] - [ 0.0006347500000000, 0.0004136300000000, -0.0006731100000000 ] - [ -0.0003743400000000, 0.0006607600000000, 0.0005637600000000 ] - [ -0.0007633600000000, 0.0004182200000000, 0.0006031900000000 ] - [ 0.0005295300000000, 0.0023949400000000, -0.0017170600000000 ] - [ -0.0008559300000000, 0.0003617700000000, 0.0006084100000000 ] - [ 0.0041331500000000, 0.0058488300000000, 0.0036482300000000 ] - [ 0.0041673900000000, 0.0082987700000000, 0.0024949700000000 ] - [ 0.0042592500000000, 0.0069292000000000, 0.0033753700000000 ] - [ 0.0047996700000000, 0.0059432400000000, 0.0042721400000000 ] - [ 0.0079373600000000, 0.0053373800000000, 0.0018086800000000 ] - [ -0.0052975000000000, 0.0063277400000000, -0.0029498700000000 ] - [ -0.0040222400000000, 0.0067691900000000, -0.0034660100000000 ] - [ -0.0047376100000000, 0.0063382900000000, -0.0035401400000000 ] - [ -0.0025011100000000, -0.0050125700000000, 0.0028171700000000 ] - [ -0.0023874900000000, -0.0048372900000000, 0.0029160400000000 ] - [ -0.0019018600000000, -0.0049039600000000, 0.0017416900000000 ] - [ -0.0024488300000000, -0.0052863600000000, 0.0027735400000000 ] - [ -0.0091940300000000, 0.0065322300000000, 0.0054854300000000 ] - [ -0.0123397400000000, 0.0077391900000000, 0.0052341200000000 ] - [ -0.0105385500000000, 0.0086335400000000, 0.0059372000000000 ] - [ -0.0121067000000000, 0.0082546800000000, 0.0053792100000000 ] - [ 0.0129564200000000, 0.0071994700000000, -0.0046337000000000 ] - [ 0.0100335400000000, 0.0066063200000000, -0.0054671000000000 ] - [ 0.0120325400000000, 0.0080533800000000, -0.0053380700000000 ] - [ 0.0116103300000000, 0.0084337200000000, -0.0058669400000000 ] - [ 0.0842714500000000, -0.0718864400000000, -0.0149146600000000 ] - [ 0.0020149500000000, -0.0050090800000000, -0.0035354800000000 ] - [ 0.0023990100000000, -0.0048953600000000, -0.0028314700000000 ] - [ 0.0023375200000000, -0.0050548900000000, -0.0029012000000000 ] - [ 0.0044108800000000, -0.0055151000000000, 0.0028911800000000 ] - [ 0.0179208800000000, -0.0139362400000000, 0.0114190100000000 ] - [ 0.0032546800000000, -0.0057385900000000, 0.0031004500000000 ] - [ 0.0028861700000000, -0.0056653900000000, 0.0030027300000000 ] - [ 0.0035445500000000, -0.0083979100000000, -0.0016621200000000 ] - [ 0.0031181900000000, -0.0064280100000000, -0.0005307400000000 ] - [ 0.0029453000000000, -0.0066766700000000, -0.0004735300000000 ] - [ 0.0033084000000000, -0.0074845000000000, -0.0002504200000000 ] - [ -0.1143572300000000, 0.0823135200000000, 0.0068781900000000 ] - [ -0.0006293200000000, 0.0037053700000000, 0.0059235800000000 ] - [ -0.0015967800000000, 0.0037610800000000, 0.0056357600000000 ] - [ -0.0013020000000000, 0.0038521600000000, 0.0058004200000000 ] - [ -0.0046539600000000, -0.0057032200000000, -0.0005010600000000 ] - [ -0.0026970800000000, -0.0064000100000000, 0.0003900100000000 ] - [ -0.0034174600000000, -0.0070969900000000, 0.0002208000000000 ] - [ -0.0029466400000000, -0.0067729600000000, 0.0004489400000000 ] - [ 0.0093687400000000, -0.0078482400000000, -0.0037067200000000 ] - [ 0.0095780600000000, -0.0068490900000000, -0.0038540000000000 ] - [ 0.0092899800000000, -0.0062542500000000, -0.0039906100000000 ] - [ 0.0095655400000000, -0.0070122800000000, -0.0038488700000000 ] - [ -0.0092054400000000, -0.0066650200000000, 0.0038469000000000 ] - [ -0.0074216800000000, -0.0068402600000000, 0.0061786700000000 ] - [ -0.0093469200000000, -0.0070987200000000, 0.0038869300000000 ] - [ -0.0093906100000000, -0.0070208900000000, 0.0039147500000000 ] - [ 0.0013598800000000, 0.0039766900000000, -0.0056319900000000 ] - [ 0.0015365900000000, 0.0036406700000000, -0.0054526000000000 ] - [ 0.0013608900000000, 0.0038419000000000, -0.0056836200000000 ] - [ 0.0015347500000000, 0.0042448100000000, -0.0058329300000000 ] - [ -0.0031124600000000, -0.0060027700000000, -0.0029401200000000 ] - [ -0.0030342600000000, -0.0055902700000000, -0.0030910300000000 ] - [ -0.0029416800000000, -0.0054302900000000, -0.0029482300000000 ] - [ -0.0028958400000000, -0.0057123100000000, -0.0030121400000000 ] - [ 0.0000325800000000, -0.0023824100000000, -0.0030385700000000 ] - [ 0.0022263800000000, 0.0004488000000000, -0.0012366400000000 ] - [ 0.0018755800000000, 0.0002638100000000, -0.0012110100000000 ] - [ 0.0019965500000000, 0.0003829200000000, -0.0011941000000000 ] - [ -0.0084416000000000, 0.0060576200000000, -0.0047093900000000 ] - [ -0.0062936600000000, 0.0053375300000000, -0.0043711000000000 ] - [ -0.0072409400000000, 0.0043597600000000, -0.0048326400000000 ] - [ -0.0067766000000000, 0.0053543800000000, -0.0044944500000000 ] - [ -0.0017892300000000, 0.0000038300000000, 0.0018815100000000 ] - [ -0.0020616200000000, 0.0005266900000000, 0.0012424700000000 ] - [ -0.0019467600000000, 0.0004191800000000, 0.0011589900000000 ] - [ -0.0019273800000000, 0.0003365400000000, 0.0012072000000000 ] - [ 0.0056494000000000, 0.0053103400000000, 0.0058312000000000 ] - [ 0.0078673900000000, 0.0054788800000000, 0.0042218300000000 ] - [ 0.0069251400000000, 0.0052806900000000, 0.0043662500000000 ] - [ 0.0072158800000000, 0.0052127200000000, 0.0043973500000000 ]- atom: 41 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ 0.0001129900000000, -0.0000861000000000, -0.0012848700000000 ] - [ 0.0010336400000000, 0.0003560200000000, -0.0006748700000000 ] - [ 0.0006371800000000, 0.0002478700000000, -0.0006043700000000 ] - [ 0.0006325000000000, 0.0003674900000000, -0.0005621100000000 ] - [ -0.0008954000000000, 0.0001171800000000, 0.0006710300000000 ] - [ -0.0005038500000000, 0.0003623400000000, 0.0006332400000000 ] - [ -0.0018284600000000, -0.0016118200000000, 0.0029503000000000 ] - [ -0.0004082200000000, 0.0004178600000000, 0.0006283000000000 ] - [ 0.0045699300000000, 0.0064689100000000, 0.0035838000000000 ] - [ 0.0045513900000000, 0.0040420400000000, 0.0047200900000000 ] - [ 0.0044440200000000, 0.0053825200000000, 0.0038647800000000 ] - [ 0.0039225200000000, 0.0063750100000000, 0.0029661100000000 ] - [ -0.0165439600000000, 0.0069544100000000, -0.0087620200000000 ] - [ -0.0034106900000000, 0.0059847600000000, -0.0042952200000000 ] - [ -0.0046886500000000, 0.0055449900000000, -0.0037644900000000 ] - [ -0.0039704200000000, 0.0059786000000000, -0.0036940100000000 ] - [ -0.0024282400000000, -0.0051395700000000, 0.0029522300000000 ] - [ -0.0025416900000000, -0.0053124400000000, 0.0028538800000000 ] - [ -0.0030413900000000, -0.0052494300000000, 0.0040436600000000 ] - [ -0.0024811500000000, -0.0048645000000000, 0.0029943100000000 ] - [ -0.0142426800000000, 0.0095930900000000, 0.0053608900000000 ] - [ -0.0110726200000000, 0.0083945500000000, 0.0056304500000000 ] - [ -0.0129134800000000, 0.0075035700000000, 0.0049170300000000 ] - [ -0.0112972500000000, 0.0078712800000000, 0.0054858200000000 ] - [ 0.0104288300000000, 0.0089411400000000, -0.0062357300000000 ] - [ 0.0133909100000000, 0.0095324800000000, -0.0053976400000000 ] - [ 0.0113730700000000, 0.0080728400000000, -0.0055242500000000 ] - [ 0.0118013300000000, 0.0076941800000000, -0.0049978800000000 ] - [ -0.0773288000000000, 0.0587522000000000, 0.0084959700000000 ] - [ 0.0029040800000000, -0.0051365300000000, -0.0022270400000000 ] - [ 0.0025303700000000, -0.0052544500000000, -0.0029379500000000 ] - [ 0.0025920600000000, -0.0050943200000000, -0.0028685900000000 ] - [ 0.0016662000000000, -0.0056777700000000, 0.0032911900000000 ] - [ -0.0114693900000000, 0.0025670400000000, -0.0050897800000000 ] - [ 0.0028402800000000, -0.0054474000000000, 0.0030729700000000 ] - [ 0.0032132400000000, -0.0055212600000000, 0.0031715500000000 ] - [ 0.0025529900000000, -0.0050530200000000, 0.0007985900000000 ] - [ 0.0029653700000000, -0.0070310200000000, -0.0003281900000000 ] - [ 0.0031430400000000, -0.0067813600000000, -0.0003858000000000 ] - [ 0.0027785400000000, -0.0059779000000000, -0.0006079900000000 ] - [ 0.1091883100000000, -0.0712400800000000, 0.0049920500000000 ] - [ -0.0022747100000000, 0.0042212400000000, 0.0055887700000000 ] - [ -0.0012990700000000, 0.0041618300000000, 0.0058794600000000 ] - [ -0.0015972200000000, 0.0040731500000000, 0.0057146900000000 ] - [ -0.0014359500000000, -0.0077225300000000, 0.0013328300000000 ] - [ -0.0033931600000000, -0.0070635800000000, 0.0004683600000000 ] - [ -0.0026660900000000, -0.0063610500000000, 0.0006386200000000 ] - [ -0.0031443800000000, -0.0066860300000000, 0.0004084500000000 ] - [ 0.0092734400000000, -0.0059481400000000, -0.0041597800000000 ] - [ 0.0090710100000000, -0.0069504000000000, -0.0040093200000000 ] - [ 0.0093617700000000, -0.0075507900000000, -0.0038804600000000 ] - [ 0.0090801700000000, -0.0067827400000000, -0.0040174700000000 ] - [ -0.0094414200000000, -0.0071340700000000, 0.0040193600000000 ] - [ -0.0112497000000000, -0.0069489400000000, 0.0016756600000000 ] - [ -0.0093008800000000, -0.0066943600000000, 0.0039776000000000 ] - [ -0.0092590400000000, -0.0067763300000000, 0.0039493600000000 ] - [ 0.0015395800000000, 0.0039488100000000, -0.0058824600000000 ] - [ 0.0013600700000000, 0.0042843300000000, -0.0060598400000000 ] - [ 0.0015406000000000, 0.0040850800000000, -0.0058292600000000 ] - [ 0.0013581700000000, 0.0036795400000000, -0.0056847600000000 ] - [ -0.0029903200000000, -0.0051874600000000, -0.0032310700000000 ] - [ -0.0030628200000000, -0.0055958100000000, -0.0030835400000000 ] - [ -0.0031619000000000, -0.0057593800000000, -0.0032273700000000 ] - [ -0.0032024300000000, -0.0054713400000000, -0.0031643900000000 ] - [ 0.0038451300000000, 0.0031888100000000, 0.0006777800000000 ] - [ 0.0016567200000000, 0.0003818800000000, -0.0010932500000000 ] - [ 0.0020092300000000, 0.0005667200000000, -0.0011196300000000 ] - [ 0.0018874100000000, 0.0004486000000000, -0.0011358200000000 ] - [ -0.0056542400000000, 0.0045459300000000, -0.0040949800000000 ] - [ -0.0078104000000000, 0.0052698200000000, -0.0044357200000000 ] - [ -0.0068436900000000, 0.0062679000000000, -0.0039681200000000 ] - [ -0.0073268500000000, 0.0052563600000000, -0.0043121400000000 ] - [ -0.0020952000000000, 0.0008347900000000, 0.0004386300000000 ] - [ -0.0018256800000000, 0.0003042200000000, 0.0010893200000000 ] - [ -0.0019382000000000, 0.0004132200000000, 0.0011701200000000 ] - [ -0.0019595800000000, 0.0004962200000000, 0.0011233500000000 ] - [ 0.0084689400000000, 0.0052999700000000, 0.0029641900000000 ] - [ 0.0062194400000000, 0.0051308700000000, 0.0045872000000000 ] - [ 0.0071743000000000, 0.0053307400000000, 0.0044400500000000 ] - [ 0.0068805500000000, 0.0053995300000000, 0.0044101200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013805900000000, 0.0023025200000000, 0.0011866100000000 ] - [ 0.0010865900000000, 0.0008272100000000, -0.0009383500000000 ] - [ 0.0006250100000000, 0.0001458400000000, -0.0006281200000000 ] - [ 0.0006582500000000, 0.0001313200000000, -0.0006100700000000 ] - [ -0.0008628700000000, -0.0001536800000000, 0.0003620300000000 ] - [ -0.0005912900000000, 0.0003644400000000, 0.0006716000000000 ] - [ 0.0005318100000000, 0.0026727800000000, -0.0018493400000000 ] - [ -0.0006230500000000, 0.0003937400000000, 0.0005222600000000 ] - [ 0.0032710600000000, 0.0063615300000000, 0.0044432700000000 ] - [ 0.0064556200000000, 0.0075693700000000, 0.0055387200000000 ] - [ 0.0043004900000000, 0.0052158800000000, 0.0040830900000000 ] - [ 0.0034801800000000, 0.0057700100000000, 0.0030065900000000 ] - [ -0.0083577300000000, 0.0145062800000000, -0.0089106600000000 ] - [ -0.0041800400000000, 0.0064921500000000, -0.0033981000000000 ] - [ -0.0045684000000000, 0.0036765900000000, -0.0029664300000000 ] - [ -0.0042054900000000, 0.0054961300000000, -0.0039335900000000 ] - [ -0.0023829000000000, -0.0052876600000000, 0.0027762900000000 ] - [ -0.0019243100000000, -0.0051499500000000, 0.0026898400000000 ] - [ -0.0027945000000000, -0.0051643700000000, 0.0036623900000000 ] - [ -0.0025972900000000, -0.0049004200000000, 0.0028589000000000 ] - [ -0.0204652700000000, 0.0114187300000000, 0.0081076000000000 ] - [ -0.0115841500000000, 0.0087559100000000, 0.0056745400000000 ] - [ -0.0104432400000000, 0.0069580500000000, 0.0052496600000000 ] - [ -0.0117116200000000, 0.0077829900000000, 0.0052927400000000 ] - [ 0.0118797100000000, 0.0084455400000000, -0.0051066900000000 ] - [ 0.0105064000000000, 0.0066818500000000, -0.0050447900000000 ] - [ 0.0113794900000000, 0.0077622800000000, -0.0052901200000000 ] - [ 0.0115644200000000, 0.0076098300000000, -0.0050890100000000 ] - [ -0.0577685100000000, 0.0754483600000000, 0.0077624800000000 ] - [ 0.0029218800000000, -0.0048192400000000, -0.0022304000000000 ] - [ 0.0026297000000000, -0.0055422500000000, -0.0032731500000000 ] - [ 0.0025356500000000, -0.0053306900000000, -0.0029022700000000 ] - [ 0.0030143300000000, -0.0055945100000000, 0.0026983000000000 ] - [ 0.0001834500000000, -0.0075343700000000, 0.0020294200000000 ] - [ 0.0029602400000000, -0.0053204200000000, 0.0031286800000000 ] - [ 0.0030155500000000, -0.0052215400000000, 0.0032103600000000 ] - [ 0.0022587800000000, -0.0055244100000000, 0.0003712100000000 ] - [ 0.0030291900000000, -0.0066193300000000, -0.0005932500000000 ] - [ 0.0031538800000000, -0.0068338300000000, -0.0003943200000000 ] - [ 0.0027373100000000, -0.0065379100000000, -0.0006955200000000 ] - [ 0.0737298700000000, -0.1007694500000000, -0.0041210600000000 ] - [ -0.0017045000000000, 0.0038228900000000, 0.0056638300000000 ] - [ -0.0016498400000000, 0.0044308100000000, 0.0058542500000000 ] - [ -0.0015594500000000, 0.0042205000000000, 0.0057740700000000 ] - [ -0.0034001700000000, -0.0053824200000000, -0.0032678300000000 ] - [ -0.0034039600000000, -0.0071876700000000, 0.0004059900000000 ] - [ -0.0029205900000000, -0.0056486100000000, 0.0007038100000000 ] - [ -0.0028652400000000, -0.0063841000000000, 0.0004538800000000 ] - [ 0.0072385800000000, -0.0012911000000000, -0.0070451300000000 ] - [ 0.0095411800000000, -0.0071085900000000, -0.0039480900000000 ] - [ 0.0103384600000000, -0.0051551700000000, -0.0023377200000000 ] - [ 0.0091872000000000, -0.0067288300000000, -0.0039924700000000 ] - [ -0.0095200300000000, -0.0072708700000000, 0.0038717800000000 ] - [ -0.0061488800000000, -0.0082450400000000, 0.0064720000000000 ] - [ -0.0091106500000000, -0.0064303700000000, 0.0039543900000000 ] - [ -0.0095135900000000, -0.0064912400000000, 0.0037687700000000 ] - [ 0.0015707700000000, 0.0041192000000000, -0.0056126600000000 ] - [ 0.0011669300000000, 0.0039146900000000, -0.0061287800000000 ] - [ 0.0014340700000000, 0.0041180000000000, -0.0058418800000000 ] - [ 0.0017699300000000, 0.0039094400000000, -0.0053125000000000 ] - [ -0.0035398900000000, -0.0056454700000000, -0.0031085900000000 ] - [ -0.0027825700000000, -0.0052577700000000, -0.0033389200000000 ] - [ -0.0025978700000000, -0.0053493800000000, -0.0028762700000000 ] - [ -0.0031595500000000, -0.0054182200000000, -0.0033354000000000 ] - [ -0.0016999800000000, 0.0023983700000000, 0.0022698600000000 ] - [ 0.0019132700000000, 0.0002346300000000, -0.0013122700000000 ] - [ 0.0019440000000000, 0.0007759400000000, -0.0009355100000000 ] - [ 0.0019460200000000, 0.0005577600000000, -0.0011111200000000 ] - [ -0.0054258800000000, 0.0066065100000000, -0.0053945200000000 ] - [ -0.0073657900000000, 0.0049884000000000, -0.0045072600000000 ] - [ -0.0073934900000000, 0.0056209000000000, -0.0044076000000000 ] - [ -0.0069235000000000, 0.0054569200000000, -0.0044462900000000 ] - [ -0.0019765100000000, 0.0006096400000000, 0.0007712000000000 ] - [ -0.0018179100000000, 0.0003261900000000, 0.0011345600000000 ] - [ -0.0019031200000000, 0.0004999200000000, 0.0011697700000000 ] - [ -0.0021340800000000, 0.0006128800000000, 0.0012157500000000 ] - [ 0.0065372400000000, 0.0048068500000000, 0.0045001700000000 ] - [ 0.0077616100000000, 0.0053915400000000, 0.0042034500000000 ] - [ 0.0071910000000000, 0.0054878700000000, 0.0043231900000000 ] - [ 0.0067479800000000, 0.0055997000000000, 0.0043987700000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001287000000000, -0.0015249200000000, -0.0024530700000000 ] - [ 0.0001813000000000, -0.0000480600000000, -0.0002952200000000 ] - [ 0.0006430100000000, 0.0006344800000000, -0.0006087900000000 ] - [ 0.0006093800000000, 0.0006492400000000, -0.0006252700000000 ] - [ -0.0004051800000000, 0.0009338400000000, 0.0008757800000000 ] - [ -0.0006766200000000, 0.0004149600000000, 0.0005640500000000 ] - [ -0.0017681500000000, -0.0018237300000000, 0.0029915200000000 ] - [ -0.0006434500000000, 0.0003883600000000, 0.0007136600000000 ] - [ 0.0054388100000000, 0.0059495900000000, 0.0027904000000000 ] - [ 0.0022397400000000, 0.0047269900000000, 0.0016845700000000 ] - [ 0.0044055100000000, 0.0070934100000000, 0.0031661600000000 ] - [ 0.0052217400000000, 0.0065602400000000, 0.0042079900000000 ] - [ -0.0003474500000000, -0.0021806200000000, 0.0017069700000000 ] - [ -0.0045261100000000, 0.0058293800000000, -0.0038292700000000 ] - [ -0.0041351500000000, 0.0086598000000000, -0.0042803600000000 ] - [ -0.0045036600000000, 0.0068171600000000, -0.0032992700000000 ] - [ -0.0025465600000000, -0.0048658500000000, 0.0029901900000000 ] - [ -0.0030073000000000, -0.0050014100000000, 0.0030766400000000 ] - [ -0.0021372500000000, -0.0049890200000000, 0.0021113500000000 ] - [ -0.0023247200000000, -0.0052464700000000, 0.0029137800000000 ] - [ -0.0028028700000000, 0.0045264200000000, 0.0027618900000000 ] - [ -0.0118231800000000, 0.0073711900000000, 0.0051907100000000 ] - [ -0.0129393600000000, 0.0091759500000000, 0.0056299600000000 ] - [ -0.0116967600000000, 0.0083455500000000, 0.0055727300000000 ] - [ 0.0115173800000000, 0.0077077600000000, -0.0057597500000000 ] - [ 0.0129217500000000, 0.0094722600000000, -0.0058257500000000 ] - [ 0.0120310900000000, 0.0083648400000000, -0.0055728800000000 ] - [ 0.0118466900000000, 0.0085183500000000, -0.0057756800000000 ] - [ 0.0656943900000000, -0.0878993000000000, -0.0142695800000000 ] - [ 0.0020049900000000, -0.0053364300000000, -0.0035431000000000 ] - [ 0.0023011700000000, -0.0046086200000000, -0.0024943200000000 ] - [ 0.0023933000000000, -0.0048202000000000, -0.0028640600000000 ] - [ 0.0030892000000000, -0.0055867900000000, 0.0034793200000000 ] - [ 0.0058872800000000, -0.0036121000000000, 0.0041236900000000 ] - [ 0.0031381200000000, -0.0058657800000000, 0.0030476900000000 ] - [ 0.0030823600000000, -0.0059677600000000, 0.0029676900000000 ] - [ 0.0038223500000000, -0.0079352400000000, -0.0012194800000000 ] - [ 0.0030580600000000, -0.0068450200000000, -0.0002662000000000 ] - [ 0.0029327800000000, -0.0066224600000000, -0.0004659300000000 ] - [ 0.0033534100000000, -0.0069189800000000, -0.0001622400000000 ] - [ -0.0798318800000000, 0.1111707900000000, 0.0164545400000000 ] - [ -0.0011906100000000, 0.0041008600000000, 0.0058554600000000 ] - [ -0.0012510100000000, 0.0034948900000000, 0.0056640900000000 ] - [ -0.0013404600000000, 0.0037055300000000, 0.0057443900000000 ] - [ -0.0026952800000000, -0.0080840500000000, 0.0041566900000000 ] - [ -0.0026828700000000, -0.0062707200000000, 0.0004535300000000 ] - [ -0.0031738900000000, -0.0078204900000000, 0.0001546600000000 ] - [ -0.0032231000000000, -0.0070730200000000, 0.0004059200000000 ] - [ 0.0114251300000000, -0.0125938900000000, -0.0007652700000000 ] - [ 0.0091058900000000, -0.0066871700000000, -0.0039140000000000 ] - [ 0.0083380700000000, -0.0086117300000000, -0.0055013300000000 ] - [ 0.0094606900000000, -0.0070700800000000, -0.0038709900000000 ] - [ -0.0091312500000000, -0.0065320300000000, 0.0039897000000000 ] - [ -0.0125321200000000, -0.0055476800000000, 0.0013585300000000 ] - [ -0.0095384400000000, -0.0073664600000000, 0.0039069000000000 ] - [ -0.0091336200000000, -0.0073073700000000, 0.0040937700000000 ] - [ 0.0013299000000000, 0.0038097700000000, -0.0059054900000000 ] - [ 0.0017343100000000, 0.0040144000000000, -0.0053877400000000 ] - [ 0.0014641200000000, 0.0038085300000000, -0.0056769600000000 ] - [ 0.0011285700000000, 0.0040091700000000, -0.0061975700000000 ] - [ -0.0025571400000000, -0.0055393200000000, -0.0030690800000000 ] - [ -0.0033174900000000, -0.0059295400000000, -0.0028380900000000 ] - [ -0.0035073300000000, -0.0058431700000000, -0.0033066900000000 ] - [ -0.0029422600000000, -0.0057657100000000, -0.0028447400000000 ] - [ 0.0056621900000000, -0.0016016000000000, -0.0046461800000000 ] - [ 0.0019747100000000, 0.0005963800000000, -0.0010198400000000 ] - [ 0.0019427500000000, 0.0000548400000000, -0.0013969400000000 ] - [ 0.0019406900000000, 0.0002726100000000, -0.0012210700000000 ] - [ -0.0086795500000000, 0.0039838900000000, -0.0034017200000000 ] - [ -0.0067371500000000, 0.0056253400000000, -0.0042981500000000 ] - [ -0.0067183300000000, 0.0049782600000000, -0.0044056800000000 ] - [ -0.0071793000000000, 0.0051535900000000, -0.0043566700000000 ] - [ -0.0019069200000000, 0.0002201800000000, 0.0015651700000000 ] - [ -0.0020690200000000, 0.0005018700000000, 0.0011962100000000 ] - [ -0.0019838900000000, 0.0003311700000000, 0.0011622900000000 ] - [ -0.0017528700000000, 0.0002180400000000, 0.0011165100000000 ] - [ 0.0075761900000000, 0.0058017500000000, 0.0042990600000000 ] - [ 0.0063315700000000, 0.0052158700000000, 0.0046011100000000 ] - [ 0.0069069800000000, 0.0051238300000000, 0.0044829300000000 ] - [ 0.0073527100000000, 0.0050114700000000, 0.0044062600000000 ]- atom: 41 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ 0.0006887900000000, 0.0015102500000000, 0.0007353300000000 ] - [ 0.0015583900000000, 0.0008500000000000, -0.0012412300000000 ] - [ 0.0006188400000000, 0.0004406600000000, -0.0005850400000000 ] - [ 0.0006614000000000, 0.0002864700000000, -0.0006682000000000 ] - [ -0.0009940000000000, -0.0005753700000000, 0.0006594600000000 ] - [ -0.0006613800000000, 0.0003818400000000, 0.0006021500000000 ] - [ -0.0017934700000000, -0.0015606900000000, 0.0033246800000000 ] - [ -0.0008046700000000, 0.0003584800000000, 0.0005239000000000 ] - [ 0.0044054300000000, 0.0063525000000000, 0.0034499800000000 ] - [ 0.0041702100000000, 0.0072933700000000, 0.0043903000000000 ] - [ 0.0041369600000000, 0.0068908200000000, 0.0031442700000000 ] - [ 0.0042858700000000, 0.0055751000000000, 0.0041538900000000 ] - [ -0.0016359700000000, 0.0096167800000000, -0.0009970300000000 ] - [ -0.0053539600000000, 0.0063478200000000, -0.0028641600000000 ] - [ -0.0041764300000000, 0.0062202400000000, -0.0036451300000000 ] - [ -0.0045514300000000, 0.0061118000000000, -0.0037071600000000 ] - [ -0.0026754600000000, -0.0052055700000000, 0.0030109500000000 ] - [ -0.0018615800000000, -0.0050651700000000, 0.0020460500000000 ] - [ -0.0023792400000000, -0.0047484400000000, 0.0019526100000000 ] - [ -0.0027007600000000, -0.0050345200000000, 0.0013770700000000 ] - [ -0.0109339200000000, 0.0069949300000000, 0.0081157200000000 ] - [ -0.0117701100000000, 0.0081344000000000, 0.0054732100000000 ] - [ -0.0112273700000000, 0.0080262700000000, 0.0053953600000000 ] - [ -0.0120694300000000, 0.0081200700000000, 0.0052957300000000 ] - [ 0.0126036900000000, 0.0063346500000000, -0.0037488500000000 ] - [ 0.0081802900000000, 0.0039769300000000, -0.0045527900000000 ] - [ 0.0118281200000000, 0.0080371300000000, -0.0054310000000000 ] - [ 0.0116071900000000, 0.0080837800000000, -0.0054233700000000 ] - [ -0.0050104500000000, 0.0039530200000000, 0.0196964800000000 ] - [ 0.0022298100000000, -0.0048645400000000, -0.0025315100000000 ] - [ 0.0024219400000000, -0.0050837200000000, -0.0026173100000000 ] - [ 0.0024540900000000, -0.0051575000000000, -0.0028744400000000 ] - [ 0.0031790100000000, -0.0060490400000000, 0.0026992300000000 ] - [ 0.0052982400000000, -0.0062555500000000, 0.0001900100000000 ] - [ 0.0031302600000000, -0.0055874500000000, 0.0031385300000000 ] - [ 0.0029843800000000, -0.0055746300000000, 0.0030217100000000 ] - [ 0.0021646000000000, -0.0053054300000000, 0.0002158800000000 ] - [ 0.0031004200000000, -0.0062126300000000, -0.0005676400000000 ] - [ 0.0030192700000000, -0.0067031500000000, -0.0003997500000000 ] - [ 0.0030940900000000, -0.0069503500000000, -0.0003273000000000 ] - [ 0.0039105400000000, -0.0094913900000000, -0.0393039600000000 ] - [ -0.0013166500000000, 0.0038768300000000, 0.0056601600000000 ] - [ -0.0015655200000000, 0.0040657900000000, 0.0056122300000000 ] - [ -0.0014127700000000, 0.0039812600000000, 0.0057906200000000 ] - [ -0.0012537100000000, -0.0113441500000000, 0.0022868000000000 ] - [ -0.0030394700000000, -0.0066965700000000, 0.0003831000000000 ] - [ -0.0031309300000000, -0.0067679200000000, 0.0003926500000000 ] - [ -0.0029181200000000, -0.0066794400000000, 0.0004811000000000 ] - [ 0.0094701600000000, -0.0075020300000000, -0.0044011000000000 ] - [ 0.0094272800000000, -0.0069743900000000, -0.0039018300000000 ] - [ 0.0092810300000000, -0.0063023200000000, -0.0039154500000000 ] - [ 0.0095081000000000, -0.0068808100000000, -0.0038390000000000 ] - [ -0.0091050000000000, -0.0067047500000000, 0.0038273000000000 ] - [ -0.0022041300000000, -0.0087827500000000, 0.0098561000000000 ] - [ -0.0092629200000000, -0.0069328600000000, 0.0039649100000000 ] - [ -0.0093156300000000, -0.0068625300000000, 0.0039217600000000 ] - [ 0.0015257900000000, 0.0040424700000000, -0.0055064600000000 ] - [ 0.0013712300000000, 0.0035324900000000, -0.0055172700000000 ] - [ 0.0015788400000000, 0.0038198100000000, -0.0055028100000000 ] - [ 0.0017520700000000, 0.0043233600000000, -0.0054993200000000 ] - [ -0.0031883400000000, -0.0053605700000000, -0.0027915700000000 ] - [ -0.0029528600000000, -0.0055236700000000, -0.0030660700000000 ] - [ -0.0024206000000000, -0.0050774900000000, -0.0023641000000000 ] - [ -0.0030304900000000, -0.0056574300000000, -0.0029697100000000 ] - [ -0.0070568300000000, 0.0121385100000000, 0.0032906000000000 ] - [ 0.0022038800000000, 0.0003743200000000, -0.0013953300000000 ] - [ 0.0019280000000000, 0.0002792000000000, -0.0013550100000000 ] - [ 0.0019773200000000, 0.0004350800000000, -0.0011790000000000 ] - [ -0.0074704300000000, 0.0053933000000000, -0.0054204200000000 ] - [ -0.0068562000000000, 0.0052011800000000, -0.0045366700000000 ] - [ -0.0072872300000000, 0.0054696200000000, -0.0043766800000000 ] - [ -0.0067355800000000, 0.0054521700000000, -0.0045502200000000 ] - [ -0.0015422600000000, -0.0000081400000000, 0.0016976900000000 ] - [ -0.0022384100000000, 0.0002786400000000, 0.0020017600000000 ] - [ -0.0019020700000000, 0.0004185800000000, 0.0011989200000000 ] - [ -0.0022597500000000, 0.0005913000000000, 0.0016446700000000 ] - [ 0.0052338300000000, 0.0054301200000000, 0.0059564400000000 ] - [ 0.0089691800000000, 0.0058784500000000, 0.0040863000000000 ] - [ 0.0070010500000000, 0.0053302000000000, 0.0044734400000000 ] - [ 0.0071059600000000, 0.0052729800000000, 0.0044348300000000 ]- atom: 41 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ 0.0005163200000000, -0.0007889500000000, -0.0020446400000000 ] - [ -0.0002907000000000, -0.0000675700000000, -0.0000037700000000 ] - [ 0.0006477000000000, 0.0003398400000000, -0.0006489400000000 ] - [ 0.0006043900000000, 0.0004927300000000, -0.0005675100000000 ] - [ -0.0002717300000000, 0.0013544500000000, 0.0005741200000000 ] - [ -0.0006048900000000, 0.0003988100000000, 0.0006339500000000 ] - [ 0.0005676500000000, 0.0024425600000000, -0.0021611900000000 ] - [ -0.0004642300000000, 0.0004214300000000, 0.0007110400000000 ] - [ 0.0043034600000000, 0.0059657400000000, 0.0037919000000000 ] - [ 0.0045455500000000, 0.0050282500000000, 0.0028732300000000 ] - [ 0.0045703500000000, 0.0054544700000000, 0.0040842700000000 ] - [ 0.0044201500000000, 0.0067310900000000, 0.0030862000000000 ] - [ -0.0067714300000000, 0.0028085700000000, -0.0057650400000000 ] - [ -0.0033671800000000, 0.0059720400000000, -0.0043576200000000 ] - [ -0.0045326600000000, 0.0060854000000000, -0.0035822800000000 ] - [ -0.0041594400000000, 0.0062036500000000, -0.0035262600000000 ] - [ -0.0022498600000000, -0.0049409800000000, 0.0027577500000000 ] - [ -0.0030647700000000, -0.0050861900000000, 0.0037187500000000 ] - [ -0.0025398000000000, -0.0053973600000000, 0.0038031500000000 ] - [ -0.0022342700000000, -0.0051171000000000, 0.0043811500000000 ] - [ -0.0125248300000000, 0.0091367700000000, 0.0028036200000000 ] - [ -0.0116411500000000, 0.0079961900000000, 0.0053923000000000 ] - [ -0.0121928700000000, 0.0080934800000000, 0.0054599900000000 ] - [ -0.0113481700000000, 0.0080073800000000, 0.0055674300000000 ] - [ 0.0108175600000000, 0.0097707700000000, -0.0070878200000000 ] - [ 0.0151883500000000, 0.0121028500000000, -0.0062975300000000 ] - [ 0.0115852500000000, 0.0080915800000000, -0.0054320900000000 ] - [ 0.0118027400000000, 0.0080441100000000, -0.0054363200000000 ] - [ 0.0098146000000000, -0.0139677800000000, -0.0252822800000000 ] - [ 0.0026980000000000, -0.0052877300000000, -0.0032367600000000 ] - [ 0.0025062100000000, -0.0050670000000000, -0.0031498700000000 ] - [ 0.0024735200000000, -0.0049941600000000, -0.0028922700000000 ] - [ 0.0029271700000000, -0.0051410300000000, 0.0034694600000000 ] - [ 0.0007444100000000, -0.0048792700000000, 0.0059437000000000 ] - [ 0.0029712300000000, -0.0055999100000000, 0.0030410800000000 ] - [ 0.0031145100000000, -0.0056091100000000, 0.0031566800000000 ] - [ 0.0039236900000000, -0.0081542900000000, -0.0010956100000000 ] - [ 0.0029910500000000, -0.0072393300000000, -0.0002940500000000 ] - [ 0.0030688900000000, -0.0067568900000000, -0.0004591600000000 ] - [ 0.0029935300000000, -0.0065083400000000, -0.0005340100000000 ] - [ -0.0070780400000000, 0.0173063100000000, 0.0502038400000000 ] - [ -0.0015828300000000, 0.0040487900000000, 0.0058615200000000 ] - [ -0.0013328500000000, 0.0038611700000000, 0.0059090500000000 ] - [ -0.0014852100000000, 0.0039441900000000, 0.0057302700000000 ] - [ -0.0048059400000000, -0.0022211900000000, -0.0013653900000000 ] - [ -0.0030496100000000, -0.0067617700000000, 0.0004768700000000 ] - [ -0.0029558300000000, -0.0066836600000000, 0.0004681800000000 ] - [ -0.0031686800000000, -0.0067780800000000, 0.0003796700000000 ] - [ 0.0091670500000000, -0.0062578600000000, -0.0034804600000000 ] - [ 0.0092220800000000, -0.0068252600000000, -0.0039593000000000 ] - [ 0.0093665900000000, -0.0074952500000000, -0.0039435800000000 ] - [ 0.0091431500000000, -0.0069177300000000, -0.0040208200000000 ] - [ -0.0095416800000000, -0.0070885000000000, 0.0040306300000000 ] - [ -0.0163360100000000, -0.0050455100000000, -0.0019111500000000 ] - [ -0.0093851800000000, -0.0068674300000000, 0.0038949400000000 ] - [ -0.0093344200000000, -0.0069343200000000, 0.0039369400000000 ] - [ 0.0013716100000000, 0.0038800000000000, -0.0060135800000000 ] - [ 0.0015251800000000, 0.0043917100000000, -0.0060059100000000 ] - [ 0.0013199000000000, 0.0041036100000000, -0.0060141600000000 ] - [ 0.0011513800000000, 0.0036072300000000, -0.0060187300000000 ] - [ -0.0029113800000000, -0.0058215400000000, -0.0033876700000000 ] - [ -0.0031464000000000, -0.0056619400000000, -0.0031135600000000 ] - [ -0.0036684000000000, -0.0061012800000000, -0.0038038400000000 ] - [ -0.0030700200000000, -0.0055331100000000, -0.0032076800000000 ] - [ 0.0110384500000000, -0.0114340500000000, -0.0057003100000000 ] - [ 0.0016823500000000, 0.0004568900000000, -0.0009350800000000 ] - [ 0.0019575900000000, 0.0005524500000000, -0.0009753700000000 ] - [ 0.0019090000000000, 0.0003962800000000, -0.0011529600000000 ] - [ -0.0066211100000000, 0.0052334400000000, -0.0033923900000000 ] - [ -0.0072442400000000, 0.0054108200000000, -0.0042663600000000 ] - [ -0.0068105400000000, 0.0051535900000000, -0.0044163300000000 ] - [ -0.0073600400000000, 0.0051620900000000, -0.0042524200000000 ] - [ -0.0023478100000000, 0.0008385300000000, 0.0006416500000000 ] - [ -0.0016480700000000, 0.0005526100000000, 0.0003343200000000 ] - [ -0.0019845200000000, 0.0004108300000000, 0.0011339300000000 ] - [ -0.0016258700000000, 0.0002395500000000, 0.0006892100000000 ] - [ 0.0088521300000000, 0.0051798500000000, 0.0028484300000000 ] - [ 0.0051556400000000, 0.0047381600000000, 0.0047095500000000 ] - [ 0.0070997400000000, 0.0052819000000000, 0.0043271800000000 ] - [ 0.0069945600000000, 0.0053393100000000, 0.0043661600000000 ]- atom: 49 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ 0.0003159300000000, 0.0009177700000000, -0.0012640200000000 ] - [ 0.0009442600000000, -0.0002726100000000, -0.0009360000000000 ] - [ 0.0006505000000000, 0.0003518900000000, -0.0006062000000000 ] - [ 0.0005708800000000, 0.0006822800000000, -0.0006736600000000 ] - [ 0.0005161700000000, -0.0000835500000000, 0.0004197300000000 ] - [ -0.0015269200000000, 0.0006787900000000, 0.0002312400000000 ] - [ -0.0004866200000000, 0.0006813300000000, 0.0005391800000000 ] - [ -0.0007079300000000, 0.0004028100000000, 0.0006175900000000 ] - [ 0.0010676600000000, 0.0049585200000000, 0.0068405100000000 ] - [ 0.0098270100000000, 0.0120809600000000, 0.0056008700000000 ] - [ 0.0043081600000000, 0.0065036600000000, 0.0033533100000000 ] - [ 0.0045573400000000, 0.0068224100000000, 0.0038063900000000 ] - [ -0.0017317700000000, 0.0092169900000000, -0.0029520300000000 ] - [ -0.0051683500000000, 0.0051483100000000, -0.0034368700000000 ] - [ -0.0013074300000000, 0.0097106000000000, -0.0052258800000000 ] - [ -0.0055489400000000, 0.0062895000000000, -0.0035366000000000 ] - [ -0.0023920000000000, -0.0050684900000000, 0.0023862300000000 ] - [ 0.0011445700000000, -0.0013909500000000, 0.0029802000000000 ] - [ -0.0024518400000000, -0.0046879800000000, 0.0028302500000000 ] - [ -0.0020171600000000, -0.0052520100000000, 0.0026903900000000 ] - [ 0.0470469300000000, -0.0393892900000000, 0.0058479600000000 ] - [ -0.0125335700000000, 0.0093198100000000, 0.0051456300000000 ] - [ -0.0121040200000000, 0.0084846200000000, 0.0060294900000000 ] - [ -0.0117671700000000, 0.0081484500000000, 0.0054217900000000 ] - [ 0.0105509900000000, 0.0082678700000000, -0.0060154200000000 ] - [ 0.0111218600000000, 0.0079165900000000, -0.0051909800000000 ] - [ 0.0122279100000000, 0.0073525800000000, -0.0047079800000000 ] - [ 0.0114027600000000, 0.0095228200000000, -0.0059963100000000 ] - [ 0.0056482300000000, -0.0042705400000000, -0.0044921800000000 ] - [ 0.0022929300000000, -0.0058266200000000, -0.0029057200000000 ] - [ 0.0036864200000000, -0.0048816200000000, -0.0028232800000000 ] - [ 0.0022979300000000, -0.0048870400000000, -0.0028984500000000 ] - [ 0.0039383800000000, -0.0051726400000000, 0.0027108900000000 ] - [ 0.0013082900000000, -0.0059703400000000, 0.0029115000000000 ] - [ 0.0033192300000000, -0.0058062900000000, 0.0029975700000000 ] - [ 0.0024568800000000, -0.0063014900000000, 0.0032309700000000 ] - [ 0.0032260100000000, -0.0069504500000000, -0.0002677700000000 ] - [ 0.0030339600000000, -0.0069485900000000, -0.0005391700000000 ] - [ 0.0026736300000000, -0.0067630200000000, -0.0003134600000000 ] - [ 0.0055354200000000, -0.0086957100000000, 0.0003595400000000 ] - [ -0.0014052800000000, 0.0018779500000000, 0.0059087000000000 ] - [ -0.0011963300000000, 0.0041836300000000, 0.0058715800000000 ] - [ -0.0014894300000000, 0.0049631300000000, 0.0057131100000000 ] - [ -0.0012069400000000, 0.0038269200000000, 0.0059511100000000 ] - [ -0.0026465600000000, -0.0138210000000000, -0.0019906500000000 ] - [ -0.0015102800000000, -0.0059430900000000, 0.0002503400000000 ] - [ -0.0032293300000000, -0.0074104300000000, 0.0000401700000000 ] - [ -0.0030269000000000, -0.0066566500000000, 0.0004809000000000 ] - [ -0.0841364100000000, 0.0440435300000000, -0.0157186700000000 ] - [ 0.0109568400000000, -0.0071849600000000, -0.0036851500000000 ] - [ 0.0090511300000000, -0.0075080300000000, -0.0040951800000000 ] - [ 0.0094701100000000, -0.0069509500000000, -0.0039085300000000 ] - [ -0.0089041100000000, -0.0070314300000000, 0.0039807300000000 ] - [ -0.0096718300000000, -0.0054244100000000, 0.0039869600000000 ] - [ -0.0089029700000000, -0.0065377000000000, 0.0038855200000000 ] - [ -0.0096798500000000, -0.0077338700000000, 0.0036732100000000 ] - [ 0.0015685100000000, 0.0041553600000000, -0.0055317600000000 ] - [ 0.0033705700000000, 0.0007573400000000, 0.0014307500000000 ] - [ 0.0014282500000000, 0.0037515600000000, -0.0056971700000000 ] - [ 0.0013842400000000, 0.0041562400000000, -0.0057520300000000 ] - [ -0.0031098700000000, -0.0060894100000000, -0.0028625400000000 ] - [ -0.0025209500000000, -0.0047649900000000, -0.0038474700000000 ] - [ -0.0033123700000000, -0.0057141400000000, -0.0032209600000000 ] - [ -0.0028726400000000, -0.0057677800000000, -0.0029241600000000 ] - [ 0.0010421000000000, 0.0004391800000000, -0.0003841100000000 ] - [ 0.0022786700000000, 0.0006077200000000, -0.0011072100000000 ] - [ 0.0017993800000000, 0.0003163200000000, -0.0011826000000000 ] - [ 0.0020228200000000, 0.0003522300000000, -0.0011902500000000 ] - [ 0.0076834300000000, -0.0006770500000000, -0.0009985100000000 ] - [ -0.0053366600000000, 0.0061475000000000, -0.0031517000000000 ] - [ -0.0071974600000000, 0.0050036700000000, -0.0043493100000000 ] - [ -0.0069413300000000, 0.0052760900000000, -0.0044137000000000 ] - [ -0.0018586600000000, 0.0002190000000000, 0.0012261200000000 ] - [ -0.0020634700000000, 0.0004308000000000, 0.0013010800000000 ] - [ -0.0018629700000000, 0.0005338600000000, 0.0013046400000000 ] - [ -0.0029283400000000, -0.0006201500000000, 0.0018507800000000 ] - [ 0.0079502700000000, 0.0041984400000000, 0.0037063500000000 ] - [ 0.0069800100000000, 0.0055156000000000, 0.0043384800000000 ] - [ 0.0064597600000000, 0.0054946900000000, 0.0045185900000000 ] - [ 0.0076383400000000, 0.0047459400000000, 0.0044232800000000 ]- atom: 49 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ 0.0009452600000000, -0.0001415800000000, 0.0000296300000000 ] - [ 0.0003210500000000, 0.0010501300000000, -0.0003014300000000 ] - [ 0.0006101400000000, 0.0004268700000000, -0.0006308000000000 ] - [ 0.0006937600000000, 0.0000962500000000, -0.0005613900000000 ] - [ -0.0017914300000000, 0.0008628300000000, 0.0007968900000000 ] - [ 0.0002623900000000, 0.0001040200000000, 0.0010043700000000 ] - [ -0.0007776300000000, 0.0000962500000000, 0.0006964200000000 ] - [ -0.0005563600000000, 0.0003749400000000, 0.0006187100000000 ] - [ 0.0076423500000000, 0.0073629700000000, 0.0003625500000000 ] - [ -0.0008697300000000, 0.0004392600000000, 0.0019169300000000 ] - [ 0.0043902700000000, 0.0058062000000000, 0.0038834100000000 ] - [ 0.0041566500000000, 0.0054874500000000, 0.0034324100000000 ] - [ -0.0069793800000000, 0.0030838800000000, -0.0042656100000000 ] - [ -0.0035411900000000, 0.0071567000000000, -0.0037979300000000 ] - [ -0.0073766000000000, 0.0025351700000000, -0.0019693900000000 ] - [ -0.0031641500000000, 0.0060331700000000, -0.0037019000000000 ] - [ -0.0025376500000000, -0.0050791800000000, 0.0033875600000000 ] - [ -0.0060364800000000, -0.0087393400000000, 0.0027797200000000 ] - [ -0.0024783400000000, -0.0054691800000000, 0.0029415400000000 ] - [ -0.0029103600000000, -0.0049043700000000, 0.0030822100000000 ] - [ -0.0724389100000000, 0.0581551400000000, 0.0050055800000000 ] - [ -0.0108498000000000, 0.0068096600000000, 0.0057034800000000 ] - [ -0.0113088200000000, 0.0076329500000000, 0.0048174700000000 ] - [ -0.0116436700000000, 0.0079825600000000, 0.0054399300000000 ] - [ 0.0128565700000000, 0.0078598900000000, -0.0048431700000000 ] - [ 0.0122826100000000, 0.0082068600000000, -0.0056670500000000 ] - [ 0.0111693500000000, 0.0087858600000000, -0.0061639700000000 ] - [ 0.0120160300000000, 0.0066103100000000, -0.0048585900000000 ] - [ -0.0007186500000000, -0.0058730300000000, -0.0012711600000000 ] - [ 0.0026375400000000, -0.0043337500000000, -0.0028665000000000 ] - [ 0.0012572500000000, -0.0052738000000000, -0.0029519600000000 ] - [ 0.0026280300000000, -0.0052666100000000, -0.0028741100000000 ] - [ 0.0021710100000000, -0.0060100200000000, 0.0034693700000000 ] - [ 0.0047974200000000, -0.0052135400000000, 0.0032666500000000 ] - [ 0.0027804900000000, -0.0053801700000000, 0.0031807800000000 ] - [ 0.0036367200000000, -0.0048913800000000, 0.0029492000000000 ] - [ 0.0028603400000000, -0.0065054500000000, -0.0005952000000000 ] - [ 0.0030492300000000, -0.0065048300000000, -0.0003262900000000 ] - [ 0.0034105000000000, -0.0066993900000000, -0.0005471100000000 ] - [ 0.0006104100000000, -0.0047819200000000, -0.0012107600000000 ] - [ -0.0014992000000000, 0.0060631600000000, 0.0056032800000000 ] - [ -0.0017019200000000, 0.0037460800000000, 0.0056471000000000 ] - [ -0.0014165000000000, 0.0029603500000000, 0.0058031200000000 ] - [ -0.0016909700000000, 0.0040983700000000, 0.0055675700000000 ] - [ -0.0034288400000000, 0.0004292700000000, 0.0028775100000000 ] - [ -0.0045710200000000, -0.0075075100000000, 0.0006123100000000 ] - [ -0.0028511400000000, -0.0060107900000000, 0.0008309300000000 ] - [ -0.0030618900000000, -0.0068021100000000, 0.0003818000000000 ] - [ 0.1046797800000000, -0.0608044000000000, 0.0075546800000000 ] - [ 0.0076986400000000, -0.0066103700000000, -0.0041681400000000 ] - [ 0.0095943300000000, -0.0062848200000000, -0.0037669200000000 ] - [ 0.0091813300000000, -0.0068449600000000, -0.0039523700000000 ] - [ -0.0097462000000000, -0.0067616400000000, 0.0038808100000000 ] - [ -0.0089805100000000, -0.0083628500000000, 0.0038733800000000 ] - [ -0.0097452500000000, -0.0072621600000000, 0.0039774900000000 ] - [ -0.0089885900000000, -0.0060635500000000, 0.0041745100000000 ] - [ 0.0013312400000000, 0.0037646900000000, -0.0059800200000000 ] - [ -0.0004566200000000, 0.0071398200000000, -0.0128719300000000 ] - [ 0.0014730100000000, 0.0041773800000000, -0.0058191200000000 ] - [ 0.0015142100000000, 0.0037742000000000, -0.0057667100000000 ] - [ -0.0030187800000000, -0.0051034500000000, -0.0033265600000000 ] - [ -0.0035802300000000, -0.0064260100000000, -0.0023258000000000 ] - [ -0.0027882200000000, -0.0054696900000000, -0.0029581400000000 ] - [ -0.0032252400000000, -0.0054153100000000, -0.0032558500000000 ] - [ 0.0028489700000000, 0.0003781500000000, -0.0019454900000000 ] - [ 0.0016053500000000, 0.0002257800000000, -0.0012207300000000 ] - [ 0.0020836400000000, 0.0005163700000000, -0.0011414500000000 ] - [ 0.0018626000000000, 0.0004797100000000, -0.0011387500000000 ] - [ -0.0220899700000000, 0.0114067300000000, -0.0078791100000000 ] - [ -0.0087205600000000, 0.0044806900000000, -0.0056411800000000 ] - [ -0.0068969600000000, 0.0056099200000000, -0.0044526800000000 ] - [ -0.0071582100000000, 0.0053364100000000, -0.0043912400000000 ] - [ -0.0020270200000000, 0.0006150400000000, 0.0011004800000000 ] - [ -0.0018240400000000, 0.0004023800000000, 0.0010267200000000 ] - [ -0.0020217000000000, 0.0002948000000000, 0.0010221600000000 ] - [ -0.0009674000000000, 0.0014466200000000, 0.0004809300000000 ] - [ 0.0061456600000000, 0.0064168200000000, 0.0050981900000000 ] - [ 0.0071170100000000, 0.0050988900000000, 0.0044663200000000 ] - [ 0.0076562200000000, 0.0051152800000000, 0.0042775100000000 ] - [ 0.0064587700000000, 0.0058609300000000, 0.0043849700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011313800000000, 0.0006434700000000, -0.0004132000000000 ] - [ 0.0002354900000000, 0.0005078000000000, -0.0006337200000000 ] - [ 0.0004740400000000, 0.0002326100000000, -0.0006499000000000 ] - [ 0.0007169100000000, 0.0001809900000000, -0.0005610000000000 ] - [ -0.0009031500000000, 0.0008783900000000, 0.0006312100000000 ] - [ -0.0005540400000000, 0.0005670000000000, 0.0005578600000000 ] - [ -0.0007895900000000, -0.0003220300000000, 0.0008880800000000 ] - [ -0.0006341700000000, 0.0002784600000000, 0.0005777200000000 ] - [ 0.0054999000000000, 0.0074607900000000, 0.0039517000000000 ] - [ 0.0150070800000000, 0.0201846900000000, 0.0158206100000000 ] - [ 0.0037080000000000, 0.0050046000000000, 0.0038373700000000 ] - [ 0.0045510700000000, 0.0051579600000000, 0.0037554600000000 ] - [ -0.0066507900000000, 0.0034660300000000, -0.0062608200000000 ] - [ -0.0041861700000000, 0.0060276500000000, -0.0033255700000000 ] - [ -0.0031446600000000, 0.0012308900000000, -0.0024168600000000 ] - [ -0.0037435700000000, 0.0058313000000000, -0.0039839200000000 ] - [ -0.0022686600000000, -0.0045450000000000, 0.0028688400000000 ] - [ -0.0003091600000000, -0.0039110700000000, 0.0024285100000000 ] - [ -0.0026520500000000, -0.0058069600000000, 0.0029781500000000 ] - [ -0.0025222800000000, -0.0052964300000000, 0.0030720000000000 ] - [ -0.0628410500000000, 0.0873092700000000, 0.0071392500000000 ] - [ -0.0111330900000000, 0.0082560200000000, 0.0066678600000000 ] - [ -0.0112648700000000, 0.0062326900000000, 0.0036534600000000 ] - [ -0.0116837300000000, 0.0078495500000000, 0.0053045300000000 ] - [ 0.0133361000000000, 0.0076448800000000, -0.0047593300000000 ] - [ 0.0109337400000000, 0.0072619800000000, -0.0052446700000000 ] - [ 0.0102413300000000, 0.0087525200000000, -0.0062678300000000 ] - [ 0.0113555500000000, 0.0079289100000000, -0.0043113700000000 ] - [ -0.0062831900000000, -0.0041582700000000, 0.0016066700000000 ] - [ 0.0024756900000000, -0.0044909400000000, -0.0031310300000000 ] - [ 0.0034302100000000, -0.0047804400000000, -0.0031620800000000 ] - [ 0.0024425000000000, -0.0053102200000000, -0.0028755900000000 ] - [ 0.0028608200000000, -0.0059770500000000, 0.0030343600000000 ] - [ 0.0042596200000000, -0.0045527000000000, 0.0036862100000000 ] - [ 0.0029404300000000, -0.0053207900000000, 0.0031868500000000 ] - [ 0.0024097600000000, -0.0053464500000000, 0.0033492100000000 ] - [ 0.0026807900000000, -0.0062790100000000, -0.0006492100000000 ] - [ 0.0029991300000000, -0.0061441000000000, -0.0005222100000000 ] - [ 0.0029347600000000, -0.0071507900000000, -0.0000445100000000 ] - [ 0.0010127100000000, -0.0059508500000000, -0.0025963200000000 ] - [ -0.0024024500000000, 0.0096502800000000, 0.0050916400000000 ] - [ -0.0013979600000000, 0.0037501100000000, 0.0056865600000000 ] - [ -0.0008081700000000, 0.0056823700000000, 0.0063784400000000 ] - [ -0.0015643300000000, 0.0041336800000000, 0.0057722800000000 ] - [ -0.0077757600000000, -0.0009109200000000, 0.0030452800000000 ] - [ -0.0028774200000000, -0.0068876000000000, 0.0003444200000000 ] - [ -0.0019032200000000, -0.0022175200000000, 0.0014324600000000 ] - [ -0.0030066400000000, -0.0065963000000000, 0.0004219900000000 ] - [ 0.0631993500000000, -0.1106094200000000, -0.0201516000000000 ] - [ 0.0090305700000000, -0.0072194700000000, -0.0042658300000000 ] - [ 0.0087194300000000, -0.0058746400000000, -0.0037685300000000 ] - [ 0.0092711400000000, -0.0066326400000000, -0.0039086800000000 ] - [ -0.0096896500000000, -0.0069300200000000, 0.0037660600000000 ] - [ -0.0084900700000000, -0.0066339000000000, 0.0046009200000000 ] - [ -0.0091917900000000, -0.0069272900000000, 0.0040276800000000 ] - [ -0.0107810600000000, -0.0066149800000000, 0.0030503600000000 ] - [ 0.0012129900000000, 0.0035945400000000, -0.0059625400000000 ] - [ 0.0013854300000000, 0.0026333600000000, -0.0039274000000000 ] - [ 0.0016485300000000, 0.0044289300000000, -0.0057196000000000 ] - [ 0.0015705600000000, 0.0043681800000000, -0.0057892000000000 ] - [ -0.0044843900000000, -0.0053406700000000, -0.0043239200000000 ] - [ -0.0031216100000000, -0.0058986100000000, -0.0028967300000000 ] - [ -0.0028707100000000, -0.0053962800000000, -0.0031003000000000 ] - [ -0.0030760000000000, -0.0051373600000000, -0.0033491800000000 ] - [ 0.0028924900000000, -0.0000332500000000, -0.0033070100000000 ] - [ 0.0018816400000000, 0.0003077500000000, -0.0010770100000000 ] - [ 0.0018523600000000, 0.0005044800000000, -0.0008250000000000 ] - [ 0.0019382300000000, 0.0005303800000000, -0.0011750400000000 ] - [ -0.0063822700000000, 0.0018695200000000, -0.0049863800000000 ] - [ -0.0075131900000000, 0.0052847200000000, -0.0051160000000000 ] - [ -0.0065796300000000, 0.0059775000000000, -0.0040550200000000 ] - [ -0.0069803100000000, 0.0054565800000000, -0.0044708000000000 ] - [ -0.0019722400000000, 0.0008010200000000, 0.0009378800000000 ] - [ -0.0018547300000000, 0.0005948500000000, 0.0009754400000000 ] - [ -0.0019100900000000, 0.0001145800000000, 0.0012505800000000 ] - [ -0.0025120900000000, -0.0000570400000000, 0.0014225600000000 ] - [ 0.0059137700000000, 0.0063911600000000, 0.0052778000000000 ] - [ 0.0073910900000000, 0.0054014600000000, 0.0043265100000000 ] - [ 0.0087425500000000, 0.0052417900000000, 0.0033730500000000 ] - [ 0.0064228100000000, 0.0056553000000000, 0.0038070900000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001367200000000, 0.0001379100000000, -0.0008216600000000 ] - [ 0.0010283000000000, 0.0002801400000000, -0.0006000200000000 ] - [ 0.0007933600000000, 0.0005475300000000, -0.0005863800000000 ] - [ 0.0005491700000000, 0.0005977600000000, -0.0006751700000000 ] - [ -0.0003656400000000, -0.0000990100000000, 0.0006118500000000 ] - [ -0.0007049400000000, 0.0002067500000000, 0.0006811100000000 ] - [ -0.0004791200000000, 0.0011027900000000, 0.0003503300000000 ] - [ -0.0006309500000000, 0.0005037900000000, 0.0006580000000000 ] - [ 0.0032235900000000, 0.0048590900000000, 0.0032844700000000 ] - [ -0.0061136300000000, -0.0079406800000000, -0.0083118500000000 ] - [ 0.0050189600000000, 0.0073195300000000, 0.0033967700000000 ] - [ 0.0041491800000000, 0.0071621700000000, 0.0034733400000000 ] - [ -0.0020704100000000, 0.0088458200000000, -0.0009985500000000 ] - [ -0.0045183700000000, 0.0063051500000000, -0.0039040600000000 ] - [ -0.0055914200000000, 0.0111424900000000, -0.0048152100000000 ] - [ -0.0049707800000000, 0.0064848400000000, -0.0032451300000000 ] - [ -0.0026566700000000, -0.0056117100000000, 0.0029008500000000 ] - [ -0.0046429400000000, -0.0062956100000000, 0.0033366600000000 ] - [ -0.0022751300000000, -0.0043395100000000, 0.0027924900000000 ] - [ -0.0024100500000000, -0.0048495100000000, 0.0026967200000000 ] - [ 0.0366847900000000, -0.0691633800000000, 0.0037840300000000 ] - [ -0.0122682400000000, 0.0078677700000000, 0.0041995800000000 ] - [ -0.0121659400000000, 0.0099158100000000, 0.0072569100000000 ] - [ -0.0117266900000000, 0.0082782200000000, 0.0055598600000000 ] - [ 0.0100786100000000, 0.0084881700000000, -0.0061060000000000 ] - [ 0.0124887300000000, 0.0088767300000000, -0.0056252100000000 ] - [ 0.0131880700000000, 0.0073628400000000, -0.0045767800000000 ] - [ 0.0120744000000000, 0.0081864300000000, -0.0065736600000000 ] - [ 0.0111037800000000, -0.0058649000000000, -0.0073903200000000 ] - [ 0.0024495700000000, -0.0056515400000000, -0.0026377400000000 ] - [ 0.0014841100000000, -0.0053836600000000, -0.0026102800000000 ] - [ 0.0024881500000000, -0.0048395100000000, -0.0028928200000000 ] - [ 0.0032372000000000, -0.0052150200000000, 0.0031417700000000 ] - [ 0.0018402300000000, -0.0065865400000000, 0.0024808400000000 ] - [ 0.0031586200000000, -0.0058668500000000, 0.0029887000000000 ] - [ 0.0037039300000000, -0.0058384800000000, 0.0028235400000000 ] - [ 0.0034098200000000, -0.0071835600000000, -0.0002125900000000 ] - [ 0.0030916600000000, -0.0073203500000000, -0.0003363800000000 ] - [ 0.0031579000000000, -0.0062992800000000, -0.0008281800000000 ] - [ 0.0051145000000000, -0.0075432900000000, 0.0017792700000000 ] - [ -0.0005043300000000, -0.0016527500000000, 0.0064131900000000 ] - [ -0.0015009600000000, 0.0041710200000000, 0.0058306900000000 ] - [ -0.0021065900000000, 0.0022252800000000, 0.0051305700000000 ] - [ -0.0013367400000000, 0.0037919800000000, 0.0057435300000000 ] - [ 0.0015888600000000, -0.0124909900000000, -0.0021365700000000 ] - [ -0.0032288000000000, -0.0065799900000000, 0.0005178900000000 ] - [ -0.0042128600000000, -0.0113437000000000, -0.0005963300000000 ] - [ -0.0030830600000000, -0.0068619100000000, 0.0004383300000000 ] - [ -0.0416600500000000, 0.0946758100000000, 0.0120163600000000 ] - [ 0.0096025600000000, -0.0065745200000000, -0.0036021300000000 ] - [ 0.0099401700000000, -0.0079352600000000, -0.0040989800000000 ] - [ 0.0093745300000000, -0.0071678000000000, -0.0039565600000000 ] - [ -0.0089627000000000, -0.0068715200000000, 0.0040962000000000 ] - [ -0.0101578100000000, -0.0071883700000000, 0.0032607900000000 ] - [ -0.0094589300000000, -0.0068687000000000, 0.0038329100000000 ] - [ -0.0078404200000000, -0.0071694600000000, 0.0048242600000000 ] - [ 0.0016838400000000, 0.0043329200000000, -0.0055585400000000 ] - [ 0.0014965600000000, 0.0053301000000000, -0.0076617200000000 ] - [ 0.0012458900000000, 0.0034923600000000, -0.0058005800000000 ] - [ 0.0013278500000000, 0.0035516400000000, -0.0057262500000000 ] - [ -0.0016290400000000, -0.0058279200000000, -0.0018632300000000 ] - [ -0.0029805900000000, -0.0052866600000000, -0.0032818700000000 ] - [ -0.0032278700000000, -0.0057921400000000, -0.0030757100000000 ] - [ -0.0030269900000000, -0.0060540400000000, -0.0028266400000000 ] - [ 0.0010049700000000, 0.0008581400000000, 0.0009593700000000 ] - [ 0.0020024600000000, 0.0005209000000000, -0.0012554500000000 ] - [ 0.0020361900000000, 0.0003304700000000, -0.0015093900000000 ] - [ 0.0019464400000000, 0.0003007200000000, -0.0011555800000000 ] - [ -0.0077631200000000, 0.0087503000000000, -0.0038073400000000 ] - [ -0.0065973400000000, 0.0053119100000000, -0.0037083600000000 ] - [ -0.0075219200000000, 0.0046342900000000, -0.0047565300000000 ] - [ -0.0071200800000000, 0.0051550400000000, -0.0043330100000000 ] - [ -0.0019149100000000, 0.0000276000000000, 0.0013938500000000 ] - [ -0.0020299900000000, 0.0002344000000000, 0.0013545100000000 ] - [ -0.0019785000000000, 0.0007197200000000, 0.0010802600000000 ] - [ -0.0013692000000000, 0.0009109700000000, 0.0008985900000000 ] - [ 0.0081811400000000, 0.0042235300000000, 0.0035317900000000 ] - [ 0.0067085800000000, 0.0052056700000000, 0.0044762900000000 ] - [ 0.0053286900000000, 0.0053749000000000, 0.0054487500000000 ] - [ 0.0076816400000000, 0.0049567400000000, 0.0050135100000000 ]- atom: 49 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ 0.0003730900000000, 0.0005946400000000, -0.0010013900000000 ] - [ 0.0010502600000000, 0.0000581300000000, -0.0010627000000000 ] - [ 0.0005861400000000, 0.0003334000000000, -0.0006912300000000 ] - [ 0.0005806700000000, 0.0006211700000000, -0.0006446000000000 ] - [ 0.0003818100000000, 0.0001631300000000, 0.0012257200000000 ] - [ -0.0012819100000000, 0.0006332700000000, 0.0002583600000000 ] - [ -0.0005973300000000, 0.0005938900000000, 0.0003560400000000 ] - [ -0.0006478200000000, 0.0003786200000000, 0.0005920400000000 ] - [ 0.0037217300000000, 0.0062362600000000, 0.0060177200000000 ] - [ 0.0114997300000000, 0.0160158100000000, 0.0168705600000000 ] - [ 0.0043922000000000, 0.0061715100000000, 0.0036862400000000 ] - [ 0.0043654800000000, 0.0063299600000000, 0.0039421000000000 ] - [ -0.0057418400000000, 0.0046323800000000, -0.0004705500000000 ] - [ -0.0046476700000000, 0.0055734800000000, -0.0031353800000000 ] - [ -0.0051220200000000, 0.0039337000000000, -0.0007517400000000 ] - [ -0.0043497300000000, 0.0058329000000000, -0.0035931700000000 ] - [ -0.0023416400000000, -0.0049647400000000, 0.0026486700000000 ] - [ -0.0016783400000000, -0.0007963400000000, 0.0032025800000000 ] - [ -0.0023916100000000, -0.0050442700000000, 0.0026827100000000 ] - [ -0.0022884300000000, -0.0051363400000000, 0.0026069100000000 ] - [ -0.0199048000000000, 0.0174936800000000, 0.0227086200000000 ] - [ -0.0126208600000000, 0.0090139700000000, 0.0062704200000000 ] - [ -0.0117632700000000, 0.0082534400000000, 0.0060194900000000 ] - [ -0.0117039400000000, 0.0080196500000000, 0.0053763900000000 ] - [ 0.0122433400000000, 0.0077805400000000, -0.0050247100000000 ] - [ 0.0112886700000000, 0.0078654800000000, -0.0050893700000000 ] - [ 0.0119557800000000, 0.0077696800000000, -0.0050363100000000 ] - [ 0.0106581000000000, 0.0084451900000000, -0.0041202600000000 ] - [ 0.0062260600000000, -0.0041593500000000, -0.0049990900000000 ] - [ 0.0024184300000000, -0.0052655000000000, -0.0034595900000000 ] - [ 0.0035256000000000, -0.0057773900000000, -0.0029866300000000 ] - [ 0.0023292500000000, -0.0050031500000000, -0.0028458900000000 ] - [ 0.0032564700000000, -0.0056351100000000, 0.0028551000000000 ] - [ 0.0024596200000000, -0.0072235600000000, 0.0021142100000000 ] - [ 0.0031220400000000, -0.0056008800000000, 0.0031160400000000 ] - [ 0.0028232100000000, -0.0055589400000000, 0.0028666100000000 ] - [ 0.0030986400000000, -0.0067074500000000, -0.0004927200000000 ] - [ 0.0030079400000000, -0.0067949300000000, -0.0005865100000000 ] - [ 0.0030666000000000, -0.0068487900000000, -0.0004804200000000 ] - [ 0.0025757300000000, -0.0069952300000000, -0.0019245900000000 ] - [ -0.0012244300000000, 0.0009070600000000, 0.0053018600000000 ] - [ -0.0013817300000000, 0.0039358500000000, 0.0057858300000000 ] - [ -0.0015043900000000, 0.0054948700000000, 0.0057734300000000 ] - [ -0.0013753500000000, 0.0039059400000000, 0.0058445500000000 ] - [ -0.0073499300000000, 0.0017758800000000, 0.0009810400000000 ] - [ -0.0022250100000000, -0.0063925300000000, 0.0004463500000000 ] - [ -0.0033179400000000, -0.0077347700000000, 0.0001731800000000 ] - [ -0.0029990100000000, -0.0066290800000000, 0.0004616000000000 ] - [ 0.0011797400000000, -0.0250475000000000, -0.0474570300000000 ] - [ 0.0095017100000000, -0.0072194200000000, -0.0042716400000000 ] - [ 0.0091707900000000, -0.0067111200000000, -0.0041602400000000 ] - [ 0.0093397600000000, -0.0068737700000000, -0.0039519500000000 ] - [ -0.0093859000000000, -0.0069914000000000, 0.0038226900000000 ] - [ -0.0095609700000000, -0.0060775400000000, 0.0036621600000000 ] - [ -0.0092906500000000, -0.0067490400000000, 0.0038258300000000 ] - [ -0.0092526100000000, -0.0075350700000000, 0.0036752600000000 ] - [ 0.0013586200000000, 0.0040120500000000, -0.0058720400000000 ] - [ 0.0036270500000000, 0.0015381200000000, -0.0000690500000000 ] - [ 0.0014051800000000, 0.0039458700000000, -0.0057273400000000 ] - [ 0.0014342700000000, 0.0041151700000000, -0.0057668300000000 ] - [ 0.0002698500000000, -0.0059287000000000, 0.0004262300000000 ] - [ -0.0028174400000000, -0.0052321000000000, -0.0034831500000000 ] - [ -0.0031102700000000, -0.0055431600000000, -0.0031214600000000 ] - [ -0.0030785300000000, -0.0055403300000000, -0.0030966100000000 ] - [ 0.0019675100000000, -0.0006734900000000, -0.0006450900000000 ] - [ 0.0020845000000000, 0.0005700500000000, -0.0009572300000000 ] - [ 0.0017961100000000, 0.0005395400000000, -0.0011053000000000 ] - [ 0.0019713200000000, 0.0004320200000000, -0.0011767900000000 ] - [ -0.0001314800000000, 0.0029901700000000, -0.0063351600000000 ] - [ -0.0069803400000000, 0.0046315100000000, -0.0053469700000000 ] - [ -0.0070911100000000, 0.0052389400000000, -0.0045560800000000 ] - [ -0.0069764100000000, 0.0053232900000000, -0.0044421900000000 ] - [ -0.0019691600000000, 0.0003581200000000, 0.0012840500000000 ] - [ -0.0019958400000000, 0.0004206200000000, 0.0013141400000000 ] - [ -0.0018819500000000, 0.0003490100000000, 0.0012756400000000 ] - [ -0.0022372400000000, -0.0011243400000000, 0.0029572700000000 ] - [ 0.0069669900000000, 0.0061854400000000, 0.0049410600000000 ] - [ 0.0070961900000000, 0.0054741200000000, 0.0042974900000000 ] - [ 0.0067781400000000, 0.0053650800000000, 0.0045139300000000 ] - [ 0.0072646100000000, 0.0052627200000000, 0.0037588700000000 ]- atom: 49 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ 0.0008918200000000, 0.0001872900000000, -0.0002379600000000 ] - [ 0.0002139300000000, 0.0007193500000000, -0.0001720700000000 ] - [ 0.0006794700000000, 0.0004471300000000, -0.0005440800000000 ] - [ 0.0006828800000000, 0.0001607700000000, -0.0005905400000000 ] - [ -0.0016793600000000, 0.0005996700000000, -0.0000597200000000 ] - [ 0.0000146600000000, 0.0001476200000000, 0.0009778300000000 ] - [ -0.0006666500000000, 0.0001867100000000, 0.0008788400000000 ] - [ -0.0006172600000000, 0.0004013500000000, 0.0006434100000000 ] - [ 0.0049776200000000, 0.0060821200000000, 0.0012102800000000 ] - [ -0.0023767800000000, -0.0034640600000000, -0.0093611900000000 ] - [ 0.0043141600000000, 0.0061438600000000, 0.0035448000000000 ] - [ 0.0043402300000000, 0.0059883000000000, 0.0032861900000000 ] - [ -0.0029705200000000, 0.0076950400000000, -0.0067611500000000 ] - [ -0.0040615000000000, 0.0067402000000000, -0.0040994200000000 ] - [ -0.0035840200000000, 0.0083262400000000, -0.0065005400000000 ] - [ -0.0043554400000000, 0.0064804700000000, -0.0036417000000000 ] - [ -0.0025853700000000, -0.0051843800000000, 0.0031194800000000 ] - [ -0.0032919300000000, -0.0093382400000000, 0.0025964600000000 ] - [ -0.0025348200000000, -0.0051053000000000, 0.0030861800000000 ] - [ -0.0026391200000000, -0.0050136600000000, 0.0031639200000000 ] - [ -0.0031523300000000, -0.0017297000000000, -0.0120286900000000 ] - [ -0.0108014800000000, 0.0071119800000000, 0.0045766800000000 ] - [ -0.0116483300000000, 0.0078756100000000, 0.0048353100000000 ] - [ -0.0117105600000000, 0.0081073200000000, 0.0054848800000000 ] - [ 0.0111659200000000, 0.0083474700000000, -0.0058419900000000 ] - [ 0.0121293900000000, 0.0082655300000000, -0.0057761800000000 ] - [ 0.0114588700000000, 0.0083583900000000, -0.0058255300000000 ] - [ 0.0127569300000000, 0.0076810200000000, -0.0067384000000000 ] - [ -0.0012737500000000, -0.0059806000000000, -0.0007981600000000 ] - [ 0.0025070900000000, -0.0048902000000000, -0.0023073300000000 ] - [ 0.0014006800000000, -0.0043635600000000, -0.0027763600000000 ] - [ 0.0025955900000000, -0.0051468800000000, -0.0029223300000000 ] - [ 0.0028499800000000, -0.0055480900000000, 0.0033218600000000 ] - [ 0.0036373500000000, -0.0039672200000000, 0.0040689400000000 ] - [ 0.0029802500000000, -0.0055836800000000, 0.0030621100000000 ] - [ 0.0032762000000000, -0.0056351200000000, 0.0033147500000000 ] - [ 0.0029928100000000, -0.0067529600000000, -0.0003701200000000 ] - [ 0.0030836700000000, -0.0066670200000000, -0.0002767300000000 ] - [ 0.0030222900000000, -0.0066135200000000, -0.0003834500000000 ] - [ 0.0034835500000000, -0.0064564400000000, 0.0010598100000000 ] - [ -0.0016731100000000, 0.0070124000000000, 0.0062198700000000 ] - [ -0.0015158900000000, 0.0039890200000000, 0.0057345700000000 ] - [ -0.0013968600000000, 0.0024166400000000, 0.0057496100000000 ] - [ -0.0015237600000000, 0.0040175800000000, 0.0056748900000000 ] - [ 0.0012355600000000, -0.0151695000000000, -0.0000942100000000 ] - [ -0.0038663900000000, -0.0070668600000000, 0.0004189800000000 ] - [ -0.0027725400000000, -0.0057176800000000, 0.0006917600000000 ] - [ -0.0030921600000000, -0.0068308500000000, 0.0004014300000000 ] - [ 0.0167335900000000, 0.0113643200000000, 0.0393760000000000 ] - [ 0.0091519200000000, -0.0065786100000000, -0.0035876300000000 ] - [ 0.0094765900000000, -0.0070897000000000, -0.0037008900000000 ] - [ 0.0093078400000000, -0.0069247500000000, -0.0039105600000000 ] - [ -0.0092599500000000, -0.0068069200000000, 0.0040391700000000 ] - [ -0.0090884100000000, -0.0077295000000000, 0.0041977600000000 ] - [ -0.0093564500000000, -0.0070486000000000, 0.0040344500000000 ] - [ -0.0093944700000000, -0.0062632200000000, 0.0041857300000000 ] - [ 0.0015402200000000, 0.0039114400000000, -0.0056472200000000 ] - [ -0.0007143500000000, 0.0063886700000000, -0.0114408700000000 ] - [ 0.0014935400000000, 0.0039771000000000, -0.0057924000000000 ] - [ 0.0014629200000000, 0.0038069400000000, -0.0057535000000000 ] - [ -0.0063052500000000, -0.0052625900000000, -0.0064735500000000 ] - [ -0.0032852900000000, -0.0059550300000000, -0.0026935600000000 ] - [ -0.0029911800000000, -0.0056430200000000, -0.0030561200000000 ] - [ -0.0030226200000000, -0.0056457900000000, -0.0030810200000000 ] - [ 0.0018987900000000, 0.0015377500000000, -0.0016782200000000 ] - [ 0.0017985400000000, 0.0002663200000000, -0.0013673200000000 ] - [ 0.0020844200000000, 0.0002937500000000, -0.0012194600000000 ] - [ 0.0019100600000000, 0.0004037800000000, -0.0011465800000000 ] - [ -0.0139633400000000, 0.0076105800000000, -0.0024064400000000 ] - [ -0.0071078000000000, 0.0059848300000000, -0.0034459300000000 ] - [ -0.0070052800000000, 0.0053708800000000, -0.0042409700000000 ] - [ -0.0071181600000000, 0.0052896200000000, -0.0043566400000000 ] - [ -0.0019123500000000, 0.0004768700000000, 0.0010379600000000 ] - [ -0.0018858400000000, 0.0004150200000000, 0.0010070700000000 ] - [ -0.0020000500000000, 0.0004868000000000, 0.0010464400000000 ] - [ -0.0016233300000000, 0.0019419800000000, -0.0006165500000000 ] - [ 0.0071286300000000, 0.0044207700000000, 0.0038565400000000 ] - [ 0.0069971500000000, 0.0051388400000000, 0.0045003000000000 ] - [ 0.0073177000000000, 0.0052475200000000, 0.0042801400000000 ] - [ 0.0068312400000000, 0.0053504100000000, 0.0050388900000000 ]- atom: 65 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ 0.0028932400000000, -0.0000897200000000, -0.0011815000000000 ] - [ 0.0079223900000000, 0.0019253500000000, -0.0003165000000000 ] - [ 0.0006257900000000, 0.0003870600000000, -0.0006169800000000 ] - [ 0.0006270700000000, 0.0003894900000000, -0.0006398900000000 ] - [ -0.0000893700000000, 0.0015955400000000, 0.0003743400000000 ] - [ -0.0007738500000000, 0.0004427400000000, 0.0006390300000000 ] - [ -0.0003203900000000, 0.0004484200000000, 0.0004587300000000 ] - [ -0.0007765000000000, 0.0003398400000000, 0.0006164500000000 ] - [ 0.0036032100000000, 0.0059889100000000, 0.0041552200000000 ] - [ 0.0046833900000000, 0.0066978200000000, 0.0034844300000000 ] - [ 0.0042163700000000, 0.0063382200000000, 0.0035639200000000 ] - [ 0.0046387300000000, 0.0060451700000000, 0.0039258800000000 ] - [ 0.0007646400000000, 0.0047857100000000, -0.0023121800000000 ] - [ -0.0047895600000000, 0.0061773700000000, -0.0037436000000000 ] - [ -0.0041961500000000, 0.0060310100000000, -0.0034516400000000 ] - [ -0.0045587600000000, 0.0061597700000000, -0.0036775700000000 ] - [ -0.0023896700000000, -0.0049777700000000, 0.0026022300000000 ] - [ -0.0023576700000000, -0.0050931000000000, 0.0033892700000000 ] - [ -0.0024617500000000, -0.0049701100000000, 0.0025754100000000 ] - [ -0.0024018400000000, -0.0053693700000000, 0.0039823900000000 ] - [ -0.0109200700000000, 0.0055142200000000, 0.0037502400000000 ] - [ -0.0123738600000000, 0.0079001100000000, 0.0052571500000000 ] - [ -0.0115595500000000, 0.0080823800000000, 0.0055164400000000 ] - [ -0.0118393000000000, 0.0080961300000000, 0.0054064200000000 ] - [ 0.0120929600000000, 0.0077503600000000, -0.0050023800000000 ] - [ 0.0117970600000000, 0.0082954700000000, -0.0055287700000000 ] - [ 0.0117564800000000, 0.0079986400000000, -0.0052891900000000 ] - [ 0.0116402300000000, 0.0082398700000000, -0.0055140900000000 ] - [ 0.0273146300000000, -0.0113416400000000, -0.0253115900000000 ] - [ 0.0021971300000000, -0.0050199800000000, -0.0029106400000000 ] - [ 0.0025785400000000, -0.0050698400000000, -0.0029500200000000 ] - [ 0.0024080300000000, -0.0050916900000000, -0.0028810100000000 ] - [ 0.0032547400000000, -0.0056244600000000, 0.0030927900000000 ] - [ -0.0015188800000000, -0.0027864800000000, 0.0113210800000000 ] - [ 0.0031275300000000, -0.0056175300000000, 0.0030922600000000 ] - [ 0.0029709300000000, -0.0055626000000000, 0.0030785200000000 ] - [ 0.0029678500000000, -0.0069072500000000, -0.0004877500000000 ] - [ 0.0030440000000000, -0.0065803600000000, -0.0005374900000000 ] - [ 0.0030670500000000, -0.0067468700000000, -0.0004910800000000 ] - [ 0.0030522300000000, -0.0068868000000000, -0.0004854000000000 ] - [ -0.0033438100000000, 0.0002997800000000, -0.0033607800000000 ] - [ -0.0011643300000000, 0.0039336200000000, 0.0060325700000000 ] - [ -0.0015166000000000, 0.0039641100000000, 0.0057411200000000 ] - [ -0.0013949200000000, 0.0039665200000000, 0.0057950000000000 ] - [ -0.0031660400000000, -0.0064434100000000, -0.0009640200000000 ] - [ -0.0029135300000000, -0.0066399700000000, 0.0004856800000000 ] - [ -0.0030808200000000, -0.0066832200000000, 0.0004304900000000 ] - [ -0.0029949000000000, -0.0066893600000000, 0.0004448700000000 ] - [ 0.0084197500000000, -0.0059518000000000, -0.0039350900000000 ] - [ 0.0096644300000000, -0.0069606800000000, -0.0037728800000000 ] - [ 0.0091835500000000, -0.0069929600000000, -0.0040805100000000 ] - [ 0.0094061400000000, -0.0069040900000000, -0.0038966100000000 ] - [ -0.0092454800000000, -0.0069336900000000, 0.0039925800000000 ] - [ -0.0103053100000000, -0.0063289000000000, 0.0035831200000000 ] - [ -0.0092409400000000, -0.0068709500000000, 0.0039055900000000 ] - [ -0.0094457900000000, -0.0069882800000000, 0.0038698600000000 ] - [ 0.0016073200000000, 0.0039998600000000, -0.0053485900000000 ] - [ 0.0013318600000000, 0.0038385700000000, -0.0060595500000000 ] - [ 0.0014462800000000, 0.0039233500000000, -0.0057171400000000 ] - [ 0.0014664200000000, 0.0041546400000000, -0.0060758000000000 ] - [ -0.0031504600000000, -0.0056223900000000, -0.0029354900000000 ] - [ -0.0030339900000000, -0.0054540300000000, -0.0033240000000000 ] - [ -0.0031944200000000, -0.0056405300000000, -0.0034055100000000 ] - [ -0.0030110700000000, -0.0055772800000000, -0.0030854300000000 ] - [ -0.0309823000000000, 0.0073784300000000, 0.0246106200000000 ] - [ 0.0024528500000000, 0.0004014800000000, -0.0011994300000000 ] - [ 0.0018941800000000, 0.0004217400000000, -0.0011225200000000 ] - [ 0.0019755200000000, 0.0004194900000000, -0.0011794500000000 ] - [ -0.0072032100000000, 0.0055232000000000, -0.0057651000000000 ] - [ -0.0066936200000000, 0.0054805400000000, -0.0041279200000000 ] - [ -0.0071466200000000, 0.0052090400000000, -0.0044347300000000 ] - [ -0.0069397800000000, 0.0053325300000000, -0.0044178500000000 ] - [ -0.0019166700000000, 0.0002603300000000, 0.0012836300000000 ] - [ -0.0018298900000000, 0.0009117100000000, 0.0004894400000000 ] - [ -0.0019166300000000, 0.0004460300000000, 0.0012170800000000 ] - [ -0.0018286800000000, 0.0001836500000000, 0.0008874900000000 ] - [ 0.0067718600000000, 0.0048192600000000, 0.0054844500000000 ] - [ 0.0069864300000000, 0.0053132900000000, 0.0042347400000000 ] - [ 0.0070328700000000, 0.0053227300000000, 0.0043860700000000 ] - [ 0.0071032500000000, 0.0052836400000000, 0.0043811300000000 ]- atom: 65 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ -0.0017922400000000, 0.0009005900000000, -0.0000583400000000 ] - [ -0.0063207700000000, -0.0010771500000000, -0.0009398400000000 ] - [ 0.0006390000000000, 0.0003929300000000, -0.0006189400000000 ] - [ 0.0006377700000000, 0.0003908100000000, -0.0005961600000000 ] - [ -0.0011603200000000, -0.0008053200000000, 0.0008540100000000 ] - [ -0.0004927000000000, 0.0003379100000000, 0.0005968800000000 ] - [ -0.0009441500000000, 0.0003326300000000, 0.0007753700000000 ] - [ -0.0004896500000000, 0.0004391900000000, 0.0006195600000000 ] - [ 0.0051002800000000, 0.0063269700000000, 0.0030711000000000 ] - [ 0.0040270500000000, 0.0056116400000000, 0.0037604700000000 ] - [ 0.0044888400000000, 0.0059794000000000, 0.0036692800000000 ] - [ 0.0040690800000000, 0.0062723400000000, 0.0033089600000000 ] - [ -0.0094749200000000, 0.0075486100000000, -0.0048946500000000 ] - [ -0.0039199300000000, 0.0061382200000000, -0.0034901400000000 ] - [ -0.0045099900000000, 0.0062843200000000, -0.0037780600000000 ] - [ -0.0041506600000000, 0.0061564300000000, -0.0035558700000000 ] - [ -0.0025432400000000, -0.0051763800000000, 0.0031701800000000 ] - [ -0.0025780300000000, -0.0050600000000000, 0.0023779900000000 ] - [ -0.0024668300000000, -0.0051829100000000, 0.0031926100000000 ] - [ -0.0025268200000000, -0.0047856800000000, 0.0017922200000000 ] - [ -0.0124969600000000, 0.0105677400000000, 0.0071098300000000 ] - [ -0.0110434500000000, 0.0082299400000000, 0.0056041700000000 ] - [ -0.0118538100000000, 0.0080483100000000, 0.0053464600000000 ] - [ -0.0115736000000000, 0.0080340000000000, 0.0054558800000000 ] - [ 0.0113177100000000, 0.0083773600000000, -0.0058575600000000 ] - [ 0.0116171900000000, 0.0078321500000000, -0.0053312500000000 ] - [ 0.0116564500000000, 0.0081295900000000, -0.0055743100000000 ] - [ 0.0117707800000000, 0.0078924800000000, -0.0053475000000000 ] - [ -0.0221129100000000, 0.0010123100000000, 0.0189650500000000 ] - [ 0.0027291800000000, -0.0051360800000000, -0.0028656400000000 ] - [ 0.0023495700000000, -0.0050824300000000, -0.0028194900000000 ] - [ 0.0025190200000000, -0.0050610000000000, -0.0028876400000000 ] - [ 0.0028464200000000, -0.0055614900000000, 0.0030866600000000 ] - [ 0.0076231000000000, -0.0083924800000000, -0.0051428600000000 ] - [ 0.0029729500000000, -0.0055690000000000, 0.0030858500000000 ] - [ 0.0031286200000000, -0.0056234200000000, 0.0030995000000000 ] - [ 0.0031228600000000, -0.0065523100000000, -0.0003793900000000 ] - [ 0.0030429700000000, -0.0068800700000000, -0.0003286000000000 ] - [ 0.0030218100000000, -0.0067117600000000, -0.0003688800000000 ] - [ 0.0030375000000000, -0.0065726800000000, -0.0003787300000000 ] - [ 0.0004646200000000, 0.0076586500000000, 0.0149039300000000 ] - [ -0.0017347600000000, 0.0039935600000000, 0.0054885900000000 ] - [ -0.0013840900000000, 0.0039613700000000, 0.0057773200000000 ] - [ -0.0015051500000000, 0.0039597300000000, 0.0057231700000000 ] - [ -0.0029161500000000, -0.0070099100000000, 0.0018124000000000 ] - [ -0.0031749800000000, -0.0068183400000000, 0.0003775500000000 ] - [ -0.0030087100000000, -0.0067761300000000, 0.0004315300000000 ] - [ -0.0030943100000000, -0.0067696300000000, 0.0004174500000000 ] - [ 0.0102242300000000, -0.0078357200000000, -0.0039316100000000 ] - [ 0.0089889300000000, -0.0068372800000000, -0.0040878300000000 ] - [ 0.0094655300000000, -0.0068065500000000, -0.0037816800000000 ] - [ 0.0092437200000000, -0.0068932100000000, -0.0039658100000000 ] - [ -0.0094034000000000, -0.0068627300000000, 0.0038692800000000 ] - [ -0.0083441800000000, -0.0074692700000000, 0.0042780600000000 ] - [ -0.0094087000000000, -0.0069258500000000, 0.0039568700000000 ] - [ -0.0092056100000000, -0.0068105200000000, 0.0039910000000000 ] - [ 0.0013006000000000, 0.0039287300000000, -0.0061685900000000 ] - [ 0.0015671800000000, 0.0040885400000000, -0.0054603700000000 ] - [ 0.0014542900000000, 0.0040027800000000, -0.0058002600000000 ] - [ 0.0014336200000000, 0.0037722100000000, -0.0054436700000000 ] - [ -0.0029422800000000, -0.0055655400000000, -0.0032482600000000 ] - [ -0.0030657000000000, -0.0057326300000000, -0.0028531300000000 ] - [ -0.0029073800000000, -0.0055462400000000, -0.0027743100000000 ] - [ -0.0030891900000000, -0.0056084200000000, -0.0030928800000000 ] - [ 0.0343945100000000, -0.0065005700000000, -0.0263639000000000 ] - [ 0.0014334200000000, 0.0004309100000000, -0.0011264500000000 ] - [ 0.0019908000000000, 0.0004098900000000, -0.0012071600000000 ] - [ 0.0019100300000000, 0.0004123900000000, -0.0011506900000000 ] - [ -0.0068908200000000, 0.0050948500000000, -0.0030215700000000 ] - [ -0.0074025300000000, 0.0051336500000000, -0.0046753200000000 ] - [ -0.0069516100000000, 0.0054026100000000, -0.0043695500000000 ] - [ -0.0071583700000000, 0.0052798400000000, -0.0043862700000000 ] - [ -0.0019691800000000, 0.0005721800000000, 0.0010452500000000 ] - [ -0.0020558300000000, -0.0000764500000000, 0.0018361700000000 ] - [ -0.0019691200000000, 0.0003863600000000, 0.0011117300000000 ] - [ -0.0020543400000000, 0.0006460400000000, 0.0014401000000000 ] - [ 0.0073274100000000, 0.0057876400000000, 0.0033156600000000 ] - [ 0.0071108400000000, 0.0053001400000000, 0.0045666300000000 ] - [ 0.0070640900000000, 0.0052896200000000, 0.0044167300000000 ] - [ 0.0069954300000000, 0.0053276000000000, 0.0044217400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002585100000000, 0.0012942500000000, -0.0003890400000000 ] - [ 0.0023961000000000, 0.0008808600000000, -0.0005233700000000 ] - [ 0.0006125700000000, 0.0002144900000000, -0.0006022900000000 ] - [ 0.0006636600000000, 0.0001971400000000, -0.0006147300000000 ] - [ 0.0002053800000000, 0.0035112700000000, 0.0000713200000000 ] - [ -0.0006066900000000, 0.0003941100000000, 0.0006608400000000 ] - [ -0.0004497700000000, -0.0006275200000000, 0.0009345400000000 ] - [ -0.0006656300000000, 0.0003764400000000, 0.0005805700000000 ] - [ 0.0035875200000000, 0.0063022400000000, 0.0037121600000000 ] - [ 0.0049796000000000, 0.0074049300000000, 0.0036865100000000 ] - [ 0.0044719200000000, 0.0053393100000000, 0.0036701400000000 ] - [ 0.0043242100000000, 0.0057903800000000, 0.0037123500000000 ] - [ -0.0051514200000000, 0.0065748400000000, -0.0085833000000000 ] - [ -0.0043498000000000, 0.0064024400000000, -0.0036000800000000 ] - [ -0.0042053600000000, 0.0056369000000000, -0.0035856500000000 ] - [ -0.0044021200000000, 0.0058448100000000, -0.0038233300000000 ] - [ -0.0026199600000000, -0.0053131000000000, 0.0028655900000000 ] - [ -0.0022229300000000, -0.0049319200000000, 0.0017791700000000 ] - [ -0.0025567200000000, -0.0051994000000000, 0.0032154300000000 ] - [ -0.0024155100000000, -0.0052621400000000, 0.0036382100000000 ] - [ -0.0119780100000000, 0.0065287900000000, 0.0044360400000000 ] - [ -0.0117040300000000, 0.0084993900000000, 0.0055289100000000 ] - [ -0.0117836700000000, 0.0076823500000000, 0.0052645600000000 ] - [ -0.0117190800000000, 0.0078801000000000, 0.0053340500000000 ] - [ 0.0115801400000000, 0.0084096800000000, -0.0061768400000000 ] - [ 0.0111439300000000, 0.0076746000000000, -0.0051933200000000 ] - [ 0.0115180200000000, 0.0078156800000000, -0.0053199900000000 ] - [ 0.0117111100000000, 0.0078835400000000, -0.0054490400000000 ] - [ -0.0036398600000000, 0.0313069500000000, 0.0450732000000000 ] - [ 0.0024847800000000, -0.0047740700000000, -0.0026575400000000 ] - [ 0.0026179400000000, -0.0054254400000000, -0.0029284800000000 ] - [ 0.0025040600000000, -0.0052047800000000, -0.0028947600000000 ] - [ 0.0031123600000000, -0.0057216400000000, 0.0029980300000000 ] - [ 0.0030729700000000, -0.0060141100000000, 0.0090495900000000 ] - [ 0.0030127700000000, -0.0054642100000000, 0.0030957800000000 ] - [ 0.0030220200000000, -0.0054019800000000, 0.0031149700000000 ] - [ 0.0026685400000000, -0.0061658000000000, -0.0001435700000000 ] - [ 0.0030146300000000, -0.0066434900000000, -0.0004785200000000 ] - [ 0.0030980500000000, -0.0066892200000000, -0.0004161300000000 ] - [ 0.0030848800000000, -0.0068657500000000, -0.0003008100000000 ] - [ -0.0042730100000000, 0.0059705600000000, 0.0174924500000000 ] - [ -0.0014161800000000, 0.0037813900000000, 0.0057201400000000 ] - [ -0.0016004900000000, 0.0043210700000000, 0.0056178100000000 ] - [ -0.0014822100000000, 0.0041038600000000, 0.0057778200000000 ] - [ -0.0028025400000000, -0.0074000300000000, -0.0005887100000000 ] - [ -0.0031664900000000, -0.0069933700000000, 0.0003993400000000 ] - [ -0.0029799100000000, -0.0064369100000000, 0.0004732400000000 ] - [ -0.0029758500000000, -0.0065350300000000, 0.0004602300000000 ] - [ 0.0093538500000000, -0.0073420700000000, -0.0050275800000000 ] - [ 0.0095144200000000, -0.0070051300000000, -0.0037726200000000 ] - [ 0.0092237000000000, -0.0068130700000000, -0.0038127400000000 ] - [ 0.0092602600000000, -0.0067843500000000, -0.0039204000000000 ] - [ -0.0094417400000000, -0.0072007300000000, 0.0039960700000000 ] - [ -0.0082911500000000, -0.0073822900000000, 0.0055112400000000 ] - [ -0.0091263400000000, -0.0065130100000000, 0.0039983900000000 ] - [ -0.0093381600000000, -0.0067194400000000, 0.0039277200000000 ] - [ 0.0018653800000000, 0.0041564500000000, -0.0053190500000000 ] - [ 0.0013387800000000, 0.0038735100000000, -0.0056280500000000 ] - [ 0.0014464700000000, 0.0040455100000000, -0.0057633600000000 ] - [ 0.0015288700000000, 0.0041589200000000, -0.0059327300000000 ] - [ -0.0031970700000000, -0.0057191900000000, -0.0030276900000000 ] - [ -0.0027955400000000, -0.0053503500000000, -0.0032163900000000 ] - [ -0.0029944600000000, -0.0055468700000000, -0.0032208100000000 ] - [ -0.0030644000000000, -0.0055786200000000, -0.0030477800000000 ] - [ 0.0089869000000000, -0.0400060300000000, -0.0597716700000000 ] - [ 0.0019264000000000, 0.0002947200000000, -0.0012374700000000 ] - [ 0.0019464800000000, 0.0006099800000000, -0.0011189800000000 ] - [ 0.0019442500000000, 0.0004948600000000, -0.0011436700000000 ] - [ -0.0065645700000000, 0.0052404300000000, -0.0056985500000000 ] - [ -0.0070651500000000, 0.0050721800000000, -0.0044113400000000 ] - [ -0.0069291400000000, 0.0055408700000000, -0.0043369700000000 ] - [ -0.0069783500000000, 0.0053879800000000, -0.0044163100000000 ] - [ -0.0019702000000000, 0.0004799400000000, 0.0011225400000000 ] - [ -0.0017093700000000, 0.0006699400000000, 0.0006219400000000 ] - [ -0.0017853800000000, 0.0004808700000000, 0.0012570700000000 ] - [ -0.0024332300000000, 0.0006677300000000, 0.0017461400000000 ] - [ 0.0065361800000000, 0.0056871800000000, 0.0041411200000000 ] - [ 0.0073248500000000, 0.0052861600000000, 0.0043101300000000 ] - [ 0.0070516100000000, 0.0054602300000000, 0.0045976700000000 ] - [ 0.0069744100000000, 0.0054011900000000, 0.0045006300000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015288200000000, -0.0005237100000000, -0.0008503400000000 ] - [ -0.0011508600000000, -0.0001221400000000, -0.0007177700000000 ] - [ 0.0006532300000000, 0.0005671200000000, -0.0006335600000000 ] - [ 0.0006015500000000, 0.0005845300000000, -0.0006210300000000 ] - [ -0.0015242700000000, -0.0029139800000000, 0.0011632900000000 ] - [ -0.0006595600000000, 0.0003861900000000, 0.0005739700000000 ] - [ -0.0008154900000000, 0.0014087000000000, 0.0003028600000000 ] - [ -0.0006001400000000, 0.0004039200000000, 0.0006549700000000 ] - [ 0.0051213400000000, 0.0060113200000000, 0.0035231100000000 ] - [ 0.0037252500000000, 0.0049065100000000, 0.0035512900000000 ] - [ 0.0042338900000000, 0.0069813900000000, 0.0035637900000000 ] - [ 0.0043842800000000, 0.0065285400000000, 0.0035199300000000 ] - [ -0.0035656600000000, 0.0057458100000000, 0.0013626000000000 ] - [ -0.0043590700000000, 0.0059118200000000, -0.0036352500000000 ] - [ -0.0045030400000000, 0.0066809800000000, -0.0036455400000000 ] - [ -0.0043050300000000, 0.0064721600000000, -0.0034086700000000 ] - [ -0.0023063400000000, -0.0048371900000000, 0.0028987500000000 ] - [ -0.0027061700000000, -0.0052183000000000, 0.0039945100000000 ] - [ -0.0023701700000000, -0.0049500700000000, 0.0025516600000000 ] - [ -0.0025095200000000, -0.0048900300000000, 0.0021296100000000 ] - [ -0.0114353100000000, 0.0095570000000000, 0.0063830900000000 ] - [ -0.0117088500000000, 0.0076289900000000, 0.0053319800000000 ] - [ -0.0116293300000000, 0.0084500800000000, 0.0055981800000000 ] - [ -0.0116931500000000, 0.0082510500000000, 0.0055282300000000 ] - [ 0.0118199000000000, 0.0077208500000000, -0.0046880600000000 ] - [ 0.0122671100000000, 0.0084543400000000, -0.0056684700000000 ] - [ 0.0118949600000000, 0.0083146700000000, -0.0055416900000000 ] - [ 0.0117000300000000, 0.0082481800000000, -0.0054119500000000 ] - [ 0.0085202000000000, -0.0417783600000000, -0.0504005800000000 ] - [ 0.0024423700000000, -0.0053798200000000, -0.0031107300000000 ] - [ 0.0023085700000000, -0.0047247200000000, -0.0028413500000000 ] - [ 0.0024227800000000, -0.0049467000000000, -0.0028735700000000 ] - [ 0.0029887900000000, -0.0054628900000000, 0.0031787600000000 ] - [ 0.0030468900000000, -0.0051959100000000, -0.0028569400000000 ] - [ 0.0030880100000000, -0.0057216000000000, 0.0030812600000000 ] - [ 0.0030787300000000, -0.0057840600000000, 0.0030623000000000 ] - [ 0.0034265300000000, -0.0072967700000000, -0.0007219900000000 ] - [ 0.0030745700000000, -0.0068168800000000, -0.0003867300000000 ] - [ 0.0029917700000000, -0.0067699300000000, -0.0004470200000000 ] - [ 0.0030048700000000, -0.0065930700000000, -0.0005638600000000 ] - [ 0.0013031500000000, 0.0019716700000000, -0.0058756300000000 ] - [ -0.0014834100000000, 0.0041441600000000, 0.0057970200000000 ] - [ -0.0012977300000000, 0.0036007100000000, 0.0059005100000000 ] - [ -0.0014168000000000, 0.0038195800000000, 0.0057385400000000 ] - [ -0.0032792600000000, -0.0060563300000000, 0.0014369300000000 ] - [ -0.0029230800000000, -0.0064639100000000, 0.0004637600000000 ] - [ -0.0031109900000000, -0.0070231100000000, 0.0003892800000000 ] - [ -0.0031151300000000, -0.0069248800000000, 0.0004024400000000 ] - [ 0.0092941400000000, -0.0064515600000000, -0.0028163200000000 ] - [ 0.0091340600000000, -0.0067930600000000, -0.0040915000000000 ] - [ 0.0094256400000000, -0.0069881000000000, -0.0040498800000000 ] - [ 0.0093893800000000, -0.0070149000000000, -0.0039426800000000 ] - [ -0.0092044400000000, -0.0065965100000000, 0.0038670700000000 ] - [ -0.0103591300000000, -0.0064154000000000, 0.0023575300000000 ] - [ -0.0095241700000000, -0.0072874500000000, 0.0038626200000000 ] - [ -0.0093112700000000, -0.0070809000000000, 0.0039336000000000 ] - [ 0.0010347300000000, 0.0037678800000000, -0.0061971000000000 ] - [ 0.0015613900000000, 0.0040499700000000, -0.0058902600000000 ] - [ 0.0014526800000000, 0.0038777800000000, -0.0057523600000000 ] - [ 0.0013693900000000, 0.0037650800000000, -0.0055843400000000 ] - [ -0.0029031800000000, -0.0054679400000000, -0.0031480400000000 ] - [ -0.0033083200000000, -0.0058368000000000, -0.0029610200000000 ] - [ -0.0031086100000000, -0.0056401300000000, -0.0029575100000000 ] - [ -0.0030356400000000, -0.0056078400000000, -0.0031288900000000 ] - [ -0.0049148600000000, 0.0414018600000000, 0.0569441300000000 ] - [ 0.0019575300000000, 0.0005390200000000, -0.0010932300000000 ] - [ 0.0019365900000000, 0.0002220600000000, -0.0012115600000000 ] - [ 0.0019390500000000, 0.0003374400000000, -0.0011876400000000 ] - [ -0.0075352900000000, 0.0053785100000000, -0.0030937800000000 ] - [ -0.0070305800000000, 0.0055414200000000, -0.0043932900000000 ] - [ -0.0071671900000000, 0.0050703000000000, -0.0044669500000000 ] - [ -0.0071182000000000, 0.0052243600000000, -0.0043879000000000 ] - [ -0.0019124600000000, 0.0003511100000000, 0.0012078300000000 ] - [ -0.0021738300000000, 0.0001639000000000, 0.0017071100000000 ] - [ -0.0020991200000000, 0.0003519800000000, 0.0010724900000000 ] - [ -0.0014467700000000, 0.0001617800000000, 0.0005807400000000 ] - [ 0.0075632100000000, 0.0049312000000000, 0.0046408000000000 ] - [ 0.0067699500000000, 0.0053270900000000, 0.0044930800000000 ] - [ 0.0070439000000000, 0.0051514800000000, 0.0042033900000000 ] - [ 0.0071222000000000, 0.0052104600000000, 0.0043019500000000 ]- atom: 65 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ -0.0010458800000000, 0.0009121600000000, 0.0000782500000000 ] - [ 0.0020041000000000, 0.0008595800000000, -0.0005975000000000 ] - [ 0.0006358000000000, 0.0003279600000000, -0.0005906500000000 ] - [ 0.0006564200000000, 0.0002642500000000, -0.0006085200000000 ] - [ -0.0014713400000000, -0.0019274000000000, 0.0010633700000000 ] - [ -0.0005169600000000, 0.0003495100000000, 0.0006470200000000 ] - [ -0.0009621800000000, 0.0010867800000000, 0.0009955700000000 ] - [ -0.0005640200000000, 0.0004318800000000, 0.0005998600000000 ] - [ 0.0048888200000000, 0.0066001100000000, 0.0020337100000000 ] - [ 0.0033581800000000, 0.0072002400000000, 0.0017501200000000 ] - [ 0.0044995800000000, 0.0059044100000000, 0.0037753500000000 ] - [ 0.0041157500000000, 0.0057238500000000, 0.0033594600000000 ] - [ -0.0033970100000000, 0.0041564100000000, -0.0093001600000000 ] - [ -0.0043982700000000, 0.0063176700000000, -0.0036573600000000 ] - [ -0.0043049600000000, 0.0065348600000000, -0.0041370600000000 ] - [ -0.0043264800000000, 0.0060658600000000, -0.0037151200000000 ] - [ -0.0030963000000000, -0.0057486900000000, 0.0036128100000000 ] - [ -0.0020402700000000, -0.0054340500000000, 0.0013335900000000 ] - [ -0.0026240200000000, -0.0050263500000000, 0.0029528700000000 ] - [ -0.0024876300000000, -0.0046335500000000, 0.0015587200000000 ] - [ -0.0108816000000000, 0.0165383700000000, 0.0123079900000000 ] - [ -0.0115488500000000, 0.0081604700000000, 0.0054593800000000 ] - [ -0.0114239800000000, 0.0078256000000000, 0.0053939700000000 ] - [ -0.0117170900000000, 0.0079953600000000, 0.0053878300000000 ] - [ 0.0108785400000000, 0.0082555300000000, -0.0049191000000000 ] - [ 0.0112245800000000, 0.0078202200000000, -0.0055139000000000 ] - [ 0.0117285800000000, 0.0080097200000000, -0.0055492700000000 ] - [ 0.0117689400000000, 0.0078657700000000, -0.0055691500000000 ] - [ -0.0213874600000000, 0.0467239300000000, 0.1754722700000000 ] - [ 0.0025625100000000, -0.0047631400000000, -0.0022500300000000 ] - [ 0.0023808600000000, -0.0052621100000000, -0.0026425400000000 ] - [ 0.0025254000000000, -0.0051313900000000, -0.0028865700000000 ] - [ 0.0030924400000000, -0.0057074900000000, 0.0030093000000000 ] - [ 0.0021569000000000, -0.0023496600000000, 0.0108704700000000 ] - [ 0.0030114300000000, -0.0055512400000000, 0.0031169900000000 ] - [ 0.0030609800000000, -0.0055686800000000, 0.0031009800000000 ] - [ 0.0031891000000000, -0.0070898500000000, 0.0005277100000000 ] - [ 0.0032356800000000, -0.0065354900000000, 0.0000377200000000 ] - [ 0.0030219600000000, -0.0065275300000000, -0.0003885800000000 ] - [ 0.0030995300000000, -0.0068777600000000, -0.0000599200000000 ] - [ -0.0032399400000000, 0.0075901300000000, 0.0105740700000000 ] - [ -0.0015319200000000, 0.0038164600000000, 0.0055162500000000 ] - [ -0.0014917000000000, 0.0041935700000000, 0.0055702300000000 ] - [ -0.0014799000000000, 0.0040172700000000, 0.0057458500000000 ] - [ -0.0042996600000000, -0.0082563000000000, 0.0039984500000000 ] - [ -0.0030747300000000, -0.0068289100000000, 0.0003847200000000 ] - [ -0.0030746600000000, -0.0067926100000000, 0.0003818100000000 ] - [ -0.0030257800000000, -0.0066854100000000, 0.0004515000000000 ] - [ 0.0101435200000000, -0.0090748700000000, -0.0033878400000000 ] - [ 0.0093678200000000, -0.0068068400000000, -0.0037297600000000 ] - [ 0.0093127700000000, -0.0065521100000000, -0.0038664400000000 ] - [ 0.0092982600000000, -0.0069071700000000, -0.0039464100000000 ] - [ -0.0091908900000000, -0.0069832600000000, 0.0040466500000000 ] - [ -0.0086049300000000, -0.0071814300000000, 0.0057577600000000 ] - [ -0.0092678500000000, -0.0066712400000000, 0.0040546800000000 ] - [ -0.0091856500000000, -0.0067043600000000, 0.0040899000000000 ] - [ 0.0021633600000000, 0.0043580600000000, -0.0052210200000000 ] - [ 0.0015297000000000, 0.0039985000000000, -0.0049117600000000 ] - [ 0.0014430200000000, 0.0039603000000000, -0.0057302600000000 ] - [ 0.0014892000000000, 0.0039047300000000, -0.0052670200000000 ] - [ -0.0032336600000000, -0.0056818000000000, -0.0023218600000000 ] - [ -0.0027862500000000, -0.0056164900000000, -0.0027651500000000 ] - [ -0.0027576700000000, -0.0053797100000000, -0.0026533500000000 ] - [ -0.0030759000000000, -0.0056108000000000, -0.0030164800000000 ] - [ 0.0294994100000000, -0.0600131500000000, -0.2034493800000000 ] - [ 0.0018887400000000, 0.0003411800000000, -0.0014934100000000 ] - [ 0.0019897800000000, 0.0004590900000000, -0.0012940300000000 ] - [ 0.0019297000000000, 0.0004349400000000, -0.0011546800000000 ] - [ -0.0084996100000000, 0.0038284500000000, -0.0049564800000000 ] - [ -0.0071969900000000, 0.0052281400000000, -0.0044841400000000 ] - [ -0.0071193200000000, 0.0053930300000000, -0.0043570600000000 ] - [ -0.0069933200000000, 0.0053380200000000, -0.0043690800000000 ] - [ -0.0018935600000000, 0.0003263200000000, 0.0012209100000000 ] - [ -0.0022274100000000, -0.0001916100000000, 0.0019843500000000 ] - [ -0.0018273300000000, 0.0004541000000000, 0.0012229500000000 ] - [ -0.0026251200000000, 0.0009653500000000, 0.0019680600000000 ] - [ 0.0073927200000000, 0.0055460300000000, 0.0055377600000000 ] - [ 0.0073197900000000, 0.0052417400000000, 0.0045798000000000 ] - [ 0.0070033200000000, 0.0053954000000000, 0.0046871500000000 ] - [ 0.0070308800000000, 0.0053511500000000, 0.0045428800000000 ]- atom: 65 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ 0.0022979900000000, -0.0001287900000000, -0.0013235700000000 ] - [ -0.0007389300000000, -0.0000780100000000, -0.0006507100000000 ] - [ 0.0006291300000000, 0.0004518300000000, -0.0006456800000000 ] - [ 0.0006090900000000, 0.0005152700000000, -0.0006274600000000 ] - [ 0.0002029000000000, 0.0026964900000000, 0.0001517700000000 ] - [ -0.0007470600000000, 0.0004300500000000, 0.0005883700000000 ] - [ -0.0003057400000000, -0.0002964000000000, 0.0002389000000000 ] - [ -0.0007003500000000, 0.0003488800000000, 0.0006354700000000 ] - [ 0.0038216100000000, 0.0057190500000000, 0.0052178600000000 ] - [ 0.0053492500000000, 0.0051243200000000, 0.0054880700000000 ] - [ 0.0042092300000000, 0.0064058600000000, 0.0034557400000000 ] - [ 0.0045960700000000, 0.0065881900000000, 0.0038705600000000 ] - [ -0.0052931100000000, 0.0081393400000000, 0.0020678900000000 ] - [ -0.0043104100000000, 0.0060010300000000, -0.0035740100000000 ] - [ -0.0044030400000000, 0.0057801800000000, -0.0030972800000000 ] - [ -0.0043824900000000, 0.0062493700000000, -0.0035197800000000 ] - [ -0.0018311700000000, -0.0044033800000000, 0.0021439200000000 ] - [ -0.0028902000000000, -0.0047102700000000, 0.0044214600000000 ] - [ -0.0023043000000000, -0.0051286800000000, 0.0028078200000000 ] - [ -0.0024403100000000, -0.0055191500000000, 0.0041950800000000 ] - [ -0.0125683700000000, -0.0003415200000000, -0.0012150100000000 ] - [ -0.0118548600000000, 0.0079736900000000, 0.0054069200000000 ] - [ -0.0119882700000000, 0.0083038900000000, 0.0054683200000000 ] - [ -0.0116934700000000, 0.0081348500000000, 0.0054755000000000 ] - [ 0.0125249900000000, 0.0078908600000000, -0.0059643400000000 ] - [ 0.0121820700000000, 0.0083089800000000, -0.0053592900000000 ] - [ 0.0116791500000000, 0.0081224600000000, -0.0053144900000000 ] - [ 0.0116421800000000, 0.0082642300000000, -0.0052957200000000 ] - [ 0.0250267800000000, -0.0534351100000000, -0.1725426600000000 ] - [ 0.0023656900000000, -0.0053870700000000, -0.0035113600000000 ] - [ 0.0025476600000000, -0.0048927000000000, -0.0031217800000000 ] - [ 0.0024028900000000, -0.0050220700000000, -0.0028789000000000 ] - [ 0.0030089800000000, -0.0054798400000000, 0.0031694600000000 ] - [ 0.0039353900000000, -0.0087667500000000, -0.0045444800000000 ] - [ 0.0030897100000000, -0.0056344000000000, 0.0030636700000000 ] - [ 0.0030408800000000, -0.0056171600000000, 0.0030801400000000 ] - [ 0.0028886900000000, -0.0063572000000000, -0.0013946200000000 ] - [ 0.0028559900000000, -0.0069138900000000, -0.0008977800000000 ] - [ 0.0030653900000000, -0.0069316700000000, -0.0004778800000000 ] - [ 0.0029898200000000, -0.0065826800000000, -0.0008030300000000 ] - [ 0.0003182900000000, 0.0003818200000000, 0.0009890500000000 ] - [ -0.0013677000000000, 0.0041078700000000, 0.0060022300000000 ] - [ -0.0014080900000000, 0.0037341500000000, 0.0059498000000000 ] - [ -0.0014195300000000, 0.0039092100000000, 0.0057748900000000 ] - [ -0.0018107500000000, -0.0052184800000000, -0.0030709900000000 ] - [ -0.0030137000000000, -0.0066306300000000, 0.0004761200000000 ] - [ -0.0030123900000000, -0.0066642500000000, 0.0004806600000000 ] - [ -0.0030624000000000, -0.0067719100000000, 0.0004106800000000 ] - [ 0.0085064100000000, -0.0047375900000000, -0.0044859000000000 ] - [ 0.0092782200000000, -0.0069925400000000, -0.0041331600000000 ] - [ 0.0093388100000000, -0.0072458500000000, -0.0039926000000000 ] - [ 0.0093527700000000, -0.0068903200000000, -0.0039126900000000 ] - [ -0.0094627900000000, -0.0068183400000000, 0.0038119700000000 ] - [ -0.0100491000000000, -0.0066139400000000, 0.0021011500000000 ] - [ -0.0093827500000000, -0.0071269800000000, 0.0038023100000000 ] - [ -0.0094655900000000, -0.0070928200000000, 0.0037677700000000 ] - [ 0.0007366500000000, 0.0035689700000000, -0.0063008300000000 ] - [ 0.0013693100000000, 0.0039279200000000, -0.0066085400000000 ] - [ 0.0014561200000000, 0.0039660200000000, -0.0057899500000000 ] - [ 0.0014091900000000, 0.0040209800000000, -0.0062503100000000 ] - [ -0.0028699900000000, -0.0054997800000000, -0.0038630800000000 ] - [ -0.0033189900000000, -0.0055697200000000, -0.0034201400000000 ] - [ -0.0033450500000000, -0.0058074100000000, -0.0035278900000000 ] - [ -0.0030259200000000, -0.0055747900000000, -0.0031649400000000 ] - [ -0.0242033500000000, 0.0572422800000000, 0.1920799800000000 ] - [ 0.0019999400000000, 0.0004883200000000, -0.0008425300000000 ] - [ 0.0018980000000000, 0.0003715100000000, -0.0010392400000000 ] - [ 0.0019579100000000, 0.0003952900000000, -0.0011783300000000 ] - [ -0.0055980800000000, 0.0067738600000000, -0.0038749600000000 ] - [ -0.0069058300000000, 0.0053810500000000, -0.0043206000000000 ] - [ -0.0069780900000000, 0.0052213200000000, -0.0044436000000000 ] - [ -0.0071070000000000, 0.0052752000000000, -0.0044321000000000 ] - [ -0.0019932900000000, 0.0005021100000000, 0.0011138900000000 ] - [ -0.0016622900000000, 0.0010170600000000, 0.0003558900000000 ] - [ -0.0020599200000000, 0.0003753200000000, 0.0011105300000000 ] - [ -0.0012665500000000, -0.0001333200000000, 0.0003717600000000 ] - [ 0.0067128800000000, 0.0050576200000000, 0.0032731800000000 ] - [ 0.0067805900000000, 0.0053696100000000, 0.0042222100000000 ] - [ 0.0070972100000000, 0.0052171800000000, 0.0041137700000000 ] - [ 0.0070673500000000, 0.0052619700000000, 0.0042574300000000 ]- atom: 69 displacement: [ 0.0099999997885765, 0.0000000000000000, 0.0000020563243448 ] forces: - [ 0.0012638400000000, 0.0010713100000000, -0.0006537100000000 ] - [ 0.0000942700000000, 0.0002692200000000, -0.0005731800000000 ] - [ 0.0007519400000000, 0.0000427000000000, -0.0004728300000000 ] - [ 0.0005500600000000, 0.0004276200000000, -0.0006948600000000 ] - [ 0.0015954800000000, 0.0001785000000000, 0.0001425700000000 ] - [ -0.0015181700000000, 0.0004311300000000, 0.0008684800000000 ] - [ -0.0005589700000000, 0.0000525200000000, 0.0007711100000000 ] - [ -0.0007414400000000, 0.0004181400000000, 0.0005410700000000 ] - [ 0.0005888000000000, 0.0035929800000000, 0.0130382900000000 ] - [ -0.0002738100000000, 0.0047591600000000, -0.0024598700000000 ] - [ 0.0045907000000000, 0.0053614800000000, 0.0032855500000000 ] - [ 0.0041295300000000, 0.0058421300000000, 0.0038505200000000 ] - [ -0.0036826600000000, 0.0031931100000000, -0.0052812100000000 ] - [ -0.0055294600000000, 0.0063757100000000, -0.0028144900000000 ] - [ -0.0027278400000000, 0.0074534800000000, -0.0046372900000000 ] - [ -0.0061117500000000, 0.0055251900000000, -0.0044898300000000 ] - [ 0.0010749500000000, -0.0053421900000000, 0.0036382400000000 ] - [ -0.0021691800000000, -0.0044703500000000, 0.0029138300000000 ] - [ -0.0027820700000000, -0.0052393800000000, 0.0029855500000000 ] - [ -0.0023807200000000, -0.0051893800000000, 0.0029205100000000 ] - [ 0.1092077200000000, 0.0514791700000000, 0.0484267600000000 ] - [ -0.0134036900000000, 0.0087832500000000, 0.0044653000000000 ] - [ -0.0112974100000000, 0.0078938200000000, 0.0054557600000000 ] - [ -0.0119711400000000, 0.0078292100000000, 0.0051641200000000 ] - [ 0.0143420600000000, 0.0085327600000000, -0.0050575700000000 ] - [ 0.0103850000000000, 0.0077770900000000, -0.0057440600000000 ] - [ 0.0119965300000000, 0.0068221800000000, -0.0043376300000000 ] - [ 0.0115371800000000, 0.0095144800000000, -0.0068186800000000 ] - [ 0.0072218900000000, -0.0081433000000000, 0.0032883300000000 ] - [ 0.0017891100000000, -0.0052504300000000, -0.0028456500000000 ] - [ 0.0024706000000000, -0.0053604500000000, -0.0026709100000000 ] - [ 0.0022871800000000, -0.0051357500000000, -0.0029400100000000 ] - [ 0.0048073000000000, -0.0060058000000000, 0.0020138900000000 ] - [ 0.0058207000000000, -0.0018161800000000, 0.0040413000000000 ] - [ 0.0033686900000000, -0.0056186800000000, 0.0031015000000000 ] - [ 0.0026678000000000, -0.0053362600000000, 0.0032770000000000 ] - [ 0.0026073400000000, -0.0063472700000000, -0.0004885100000000 ] - [ 0.0033964700000000, -0.0064593700000000, -0.0001113800000000 ] - [ 0.0034151900000000, -0.0072407200000000, -0.0012538800000000 ] - [ 0.0037934200000000, -0.0081614400000000, 0.0006787900000000 ] - [ -0.0028613500000000, 0.0055920400000000, 0.0052678200000000 ] - [ -0.0006954100000000, 0.0036468200000000, 0.0059794600000000 ] - [ -0.0016613000000000, 0.0036277700000000, 0.0055077200000000 ] - [ -0.0011783600000000, 0.0040927400000000, 0.0060791600000000 ] - [ -0.0018634500000000, -0.0033957600000000, 0.0036530200000000 ] - [ -0.0025452700000000, -0.0067024900000000, 0.0005466300000000 ] - [ -0.0032778700000000, -0.0072098600000000, 0.0002910800000000 ] - [ -0.0027779900000000, -0.0062438700000000, 0.0005818600000000 ] - [ 0.0243620000000000, -0.0061911600000000, 0.0036739800000000 ] - [ 0.0110300900000000, -0.0073638300000000, -0.0038013700000000 ] - [ 0.0091755600000000, -0.0064287900000000, -0.0039842900000000 ] - [ 0.0094346000000000, -0.0068298600000000, -0.0038586800000000 ] - [ -0.0099236500000000, -0.0086072800000000, 0.0036387800000000 ] - [ -0.0087370000000000, -0.0062702000000000, 0.0041753400000000 ] - [ -0.0084211500000000, -0.0057621600000000, 0.0038852900000000 ] - [ -0.0093972600000000, -0.0072423600000000, 0.0039788900000000 ] - [ 0.0000483400000000, 0.0044817600000000, -0.0076166000000000 ] - [ 0.0022809200000000, 0.0032469200000000, -0.0038045700000000 ] - [ 0.0013298200000000, 0.0038231000000000, -0.0058089800000000 ] - [ 0.0016217600000000, 0.0042676600000000, -0.0056921100000000 ] - [ -0.0025363400000000, -0.0058044000000000, -0.0029022200000000 ] - [ -0.0008965200000000, -0.0010794600000000, -0.0085520200000000 ] - [ -0.0028504500000000, -0.0054142800000000, -0.0030836300000000 ] - [ -0.0032886400000000, -0.0055284400000000, -0.0031579900000000 ] - [ 0.0017798000000000, 0.0008943000000000, -0.0026345700000000 ] - [ 0.0022986600000000, 0.0003948300000000, -0.0013011100000000 ] - [ 0.0018457400000000, 0.0005327300000000, -0.0012431200000000 ] - [ 0.0020538000000000, 0.0004825100000000, -0.0011083000000000 ] - [ -0.1541489600000000, -0.0419068800000000, -0.0600029500000000 ] - [ -0.0056581500000000, 0.0054556900000000, -0.0037600500000000 ] - [ -0.0072679100000000, 0.0054178000000000, -0.0043469100000000 ] - [ -0.0067388800000000, 0.0054487000000000, -0.0044638400000000 ] - [ -0.0019603700000000, 0.0004085900000000, 0.0011222500000000 ] - [ -0.0018911200000000, 0.0004867900000000, 0.0011536600000000 ] - [ -0.0022173500000000, 0.0009260900000000, 0.0014997900000000 ] - [ -0.0020083800000000, 0.0001341900000000, 0.0014394800000000 ] - [ 0.0055099300000000, 0.0058122700000000, 0.0049851400000000 ] - [ 0.0079537900000000, 0.0052879700000000, 0.0041637100000000 ] - [ 0.0055150000000000, 0.0061042300000000, 0.0041551800000000 ] - [ 0.0079578600000000, 0.0049062300000000, 0.0048221300000000 ]- atom: 69 displacement: [ -0.0099999997885765, 0.0000000000000000, -0.0000020563243448 ] forces: - [ -0.0000098000000000, -0.0002786000000000, -0.0005942800000000 ] - [ 0.0011693000000000, 0.0005099200000000, -0.0006625300000000 ] - [ 0.0005118900000000, 0.0007352400000000, -0.0007637100000000 ] - [ 0.0007145600000000, 0.0003525200000000, -0.0005417800000000 ] - [ -0.0028168200000000, 0.0005743800000000, 0.0010472600000000 ] - [ 0.0002521900000000, 0.0003489700000000, 0.0003640300000000 ] - [ -0.0007047800000000, 0.0007258600000000, 0.0004646700000000 ] - [ -0.0005221600000000, 0.0003611400000000, 0.0006949000000000 ] - [ 0.0080631200000000, 0.0087726600000000, -0.0057688800000000 ] - [ 0.0089447800000000, 0.0075149800000000, 0.0096376900000000 ] - [ 0.0041140500000000, 0.0069479400000000, 0.0039514000000000 ] - [ 0.0045779300000000, 0.0064681600000000, 0.0033894400000000 ] - [ -0.0050111300000000, 0.0091203000000000, -0.0019602200000000 ] - [ -0.0031737600000000, 0.0059408400000000, -0.0044258600000000 ] - [ -0.0059620800000000, 0.0048672100000000, -0.0025873000000000 ] - [ -0.0026032200000000, 0.0067828800000000, -0.0027398300000000 ] - [ -0.0060171300000000, -0.0048042900000000, 0.0021029900000000 ] - [ -0.0027579700000000, -0.0056740800000000, 0.0028432000000000 ] - [ -0.0021452800000000, -0.0049132100000000, 0.0027740400000000 ] - [ -0.0025457000000000, -0.0049638100000000, 0.0028410100000000 ] - [ -0.1271504500000000, -0.0329228500000000, -0.0347773500000000 ] - [ -0.0100415200000000, 0.0073799900000000, 0.0063967100000000 ] - [ -0.0121189700000000, 0.0082351700000000, 0.0054112500000000 ] - [ -0.0114374500000000, 0.0083000200000000, 0.0056985600000000 ] - [ 0.0090728400000000, 0.0075970400000000, -0.0058021400000000 ] - [ 0.0130235400000000, 0.0083535700000000, -0.0051195500000000 ] - [ 0.0114390700000000, 0.0093041900000000, -0.0065060500000000 ] - [ 0.0118791400000000, 0.0066269100000000, -0.0040577200000000 ] - [ -0.0021759200000000, -0.0019709900000000, -0.0089650000000000 ] - [ 0.0031438300000000, -0.0048955400000000, -0.0029179500000000 ] - [ 0.0024747000000000, -0.0047957600000000, -0.0030973100000000 ] - [ 0.0026412800000000, -0.0050154000000000, -0.0028220600000000 ] - [ 0.0012836000000000, -0.0051654900000000, 0.0041783800000000 ] - [ 0.0003245400000000, -0.0093083500000000, 0.0021453600000000 ] - [ 0.0027317800000000, -0.0055655500000000, 0.0030748500000000 ] - [ 0.0034282700000000, -0.0058456400000000, 0.0029000100000000 ] - [ 0.0034839300000000, -0.0071111100000000, -0.0003736400000000 ] - [ 0.0026945900000000, -0.0069972800000000, -0.0007509200000000 ] - [ 0.0026549100000000, -0.0062125100000000, 0.0003564400000000 ] - [ 0.0023044800000000, -0.0053103600000000, -0.0015271400000000 ] - [ -0.0000687900000000, 0.0023379100000000, 0.0062376600000000 ] - [ -0.0022068000000000, 0.0042746100000000, 0.0055351100000000 ] - [ -0.0012589400000000, 0.0043021600000000, 0.0060067800000000 ] - [ -0.0017233000000000, 0.0038361800000000, 0.0054374800000000 ] - [ -0.0042476800000000, -0.0100665900000000, -0.0027825100000000 ] - [ -0.0035427000000000, -0.0067620300000000, 0.0003122300000000 ] - [ -0.0028144200000000, -0.0062511000000000, 0.0005687300000000 ] - [ -0.0033132200000000, -0.0072112200000000, 0.0002809300000000 ] - [ -0.0054147600000000, -0.0075700500000000, -0.0113791300000000 ] - [ 0.0076414900000000, -0.0064460300000000, -0.0040632100000000 ] - [ 0.0094706200000000, -0.0073691900000000, -0.0038825900000000 ] - [ 0.0092125600000000, -0.0069675100000000, -0.0040059800000000 ] - [ -0.0087217500000000, -0.0051921400000000, 0.0042242700000000 ] - [ -0.0099106900000000, -0.0075273900000000, 0.0036906700000000 ] - [ -0.0102200200000000, -0.0080272900000000, 0.0039700700000000 ] - [ -0.0092546200000000, -0.0065581700000000, 0.0038822500000000 ] - [ 0.0028613000000000, 0.0034421800000000, -0.0038864500000000 ] - [ 0.0006289700000000, 0.0046764100000000, -0.0076935600000000 ] - [ 0.0015743200000000, 0.0041065500000000, -0.0057054500000000 ] - [ 0.0012814700000000, 0.0036625000000000, -0.0058227200000000 ] - [ -0.0035600400000000, -0.0053832700000000, -0.0032714700000000 ] - [ -0.0052278700000000, -0.0101342000000000, 0.0024100400000000 ] - [ -0.0032482500000000, -0.0057699400000000, -0.0030937800000000 ] - [ -0.0028107000000000, -0.0056544900000000, -0.0030194900000000 ] - [ 0.0020887700000000, -0.0000701700000000, 0.0002882700000000 ] - [ 0.0015863600000000, 0.0004349100000000, -0.0010326900000000 ] - [ 0.0020372900000000, 0.0003001300000000, -0.0010880300000000 ] - [ 0.0018316700000000, 0.0003481400000000, -0.0012251400000000 ] - [ 0.1342169600000000, 0.0499557500000000, 0.0482023700000000 ] - [ -0.0084330700000000, 0.0051533900000000, -0.0050468100000000 ] - [ -0.0068279500000000, 0.0051959900000000, -0.0044619000000000 ] - [ -0.0073577300000000, 0.0051638400000000, -0.0043444100000000 ] - [ -0.0019241000000000, 0.0004215100000000, 0.0012117600000000 ] - [ -0.0019936600000000, 0.0003447700000000, 0.0011798400000000 ] - [ -0.0016567500000000, -0.0000954800000000, 0.0008356500000000 ] - [ -0.0018785900000000, 0.0006945300000000, 0.0008990400000000 ] - [ 0.0085807200000000, 0.0048062800000000, 0.0038279400000000 ] - [ 0.0061398600000000, 0.0053229100000000, 0.0046456600000000 ] - [ 0.0085855500000000, 0.0045043800000000, 0.0046589200000000 ] - [ 0.0061442800000000, 0.0057021700000000, 0.0039887100000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008703600000000, 0.0024603800000000, -0.0022885700000000 ] - [ 0.0002943000000000, 0.0005650700000000, -0.0005258000000000 ] - [ 0.0005860100000000, 0.0002330900000000, -0.0005761800000000 ] - [ 0.0006693100000000, 0.0002810600000000, -0.0006525500000000 ] - [ -0.0009713900000000, 0.0012170000000000, 0.0009562200000000 ] - [ -0.0006502300000000, 0.0003883100000000, 0.0006296500000000 ] - [ -0.0006361200000000, 0.0000332000000000, 0.0007231000000000 ] - [ -0.0006670900000000, 0.0003241300000000, 0.0005736900000000 ] - [ 0.0031129800000000, 0.0092852600000000, 0.0069303300000000 ] - [ 0.0046314400000000, 0.0081142600000000, 0.0055155600000000 ] - [ 0.0043615800000000, 0.0053724800000000, 0.0036332500000000 ] - [ 0.0044211200000000, 0.0054821000000000, 0.0038512200000000 ] - [ -0.0040082700000000, 0.0036969100000000, -0.0054102900000000 ] - [ -0.0044046400000000, 0.0063880900000000, -0.0035872500000000 ] - [ -0.0035008800000000, 0.0056443500000000, -0.0033492800000000 ] - [ -0.0049500600000000, 0.0059876600000000, -0.0040175900000000 ] - [ -0.0026285100000000, -0.0042701900000000, 0.0029872000000000 ] - [ -0.0027256800000000, -0.0053142500000000, 0.0025969200000000 ] - [ -0.0025960400000000, -0.0054326900000000, 0.0029762100000000 ] - [ -0.0024348800000000, -0.0052602400000000, 0.0029191600000000 ] - [ 0.0287501600000000, 0.0422639700000000, 0.0210178300000000 ] - [ -0.0120479700000000, 0.0085073300000000, 0.0056574800000000 ] - [ -0.0116942300000000, 0.0075043600000000, 0.0053294800000000 ] - [ -0.0117521500000000, 0.0078206200000000, 0.0052735100000000 ] - [ 0.0125618000000000, 0.0079808700000000, -0.0050700000000000 ] - [ 0.0112156600000000, 0.0077422400000000, -0.0054510300000000 ] - [ 0.0126951900000000, 0.0086589300000000, -0.0047027500000000 ] - [ 0.0116644600000000, 0.0081414000000000, -0.0052964400000000 ] - [ 0.0055792000000000, -0.0066001100000000, 0.0022793300000000 ] - [ 0.0023352000000000, -0.0043073600000000, -0.0025851600000000 ] - [ 0.0032008700000000, -0.0053087500000000, -0.0031481000000000 ] - [ 0.0024380100000000, -0.0052231000000000, -0.0028933300000000 ] - [ 0.0025739700000000, -0.0054283100000000, 0.0033277700000000 ] - [ 0.0055092700000000, -0.0030285100000000, 0.0038707100000000 ] - [ 0.0031251300000000, -0.0055089000000000, 0.0031300000000000 ] - [ 0.0028339900000000, -0.0053110300000000, 0.0032585800000000 ] - [ 0.0027547600000000, -0.0063565600000000, -0.0005564700000000 ] - [ 0.0031659400000000, -0.0062594800000000, -0.0001704700000000 ] - [ 0.0028202000000000, -0.0062083500000000, -0.0039180100000000 ] - [ 0.0031881500000000, -0.0070008600000000, -0.0005702700000000 ] - [ -0.0006827000000000, 0.0052885500000000, 0.0058691800000000 ] - [ -0.0014173400000000, 0.0036482600000000, 0.0056539000000000 ] - [ -0.0023984800000000, 0.0042843300000000, 0.0058735800000000 ] - [ -0.0014032600000000, 0.0041162300000000, 0.0059034500000000 ] - [ 0.0017693300000000, -0.0052257300000000, 0.0048957400000000 ] - [ -0.0032096200000000, -0.0069586700000000, 0.0004061900000000 ] - [ -0.0029779900000000, -0.0064485800000000, 0.0004061700000000 ] - [ -0.0029443100000000, -0.0064743600000000, 0.0004826800000000 ] - [ 0.0032722500000000, -0.0103440400000000, -0.0065011000000000 ] - [ 0.0101465700000000, -0.0069043600000000, -0.0045672100000000 ] - [ 0.0090266200000000, -0.0062308800000000, -0.0040079600000000 ] - [ 0.0092978400000000, -0.0067492000000000, -0.0039156600000000 ] - [ -0.0095174000000000, -0.0069688100000000, 0.0038637600000000 ] - [ -0.0087706200000000, -0.0065507500000000, 0.0039979200000000 ] - [ -0.0082242400000000, -0.0058215600000000, 0.0030969300000000 ] - [ -0.0095344100000000, -0.0068011700000000, 0.0037558600000000 ] - [ 0.0014469900000000, 0.0034710000000000, -0.0058828100000000 ] - [ 0.0012783000000000, 0.0040541300000000, -0.0063354200000000 ] - [ 0.0014773100000000, 0.0041462200000000, -0.0057794500000000 ] - [ 0.0015457400000000, 0.0042585300000000, -0.0057193000000000 ] - [ -0.0029807300000000, -0.0055820000000000, -0.0029609900000000 ] - [ -0.0029908400000000, -0.0060524600000000, -0.0029946700000000 ] - [ -0.0029482800000000, -0.0053980300000000, -0.0030849600000000 ] - [ -0.0031270600000000, -0.0053809300000000, -0.0031857000000000 ] - [ 0.0021623000000000, 0.0003453200000000, -0.0026355900000000 ] - [ 0.0021204100000000, 0.0001791600000000, -0.0012390000000000 ] - [ 0.0018493700000000, 0.0006474400000000, -0.0010885200000000 ] - [ 0.0019719300000000, 0.0004942600000000, -0.0011376900000000 ] - [ -0.0531934100000000, -0.0381487700000000, -0.0241184300000000 ] - [ -0.0069032200000000, 0.0050993900000000, -0.0045398400000000 ] - [ -0.0069402100000000, 0.0055424200000000, -0.0044195500000000 ] - [ -0.0069082900000000, 0.0054430300000000, -0.0044586300000000 ] - [ -0.0019619300000000, 0.0005663100000000, 0.0010806300000000 ] - [ -0.0019233200000000, 0.0005077200000000, 0.0011265000000000 ] - [ -0.0014669100000000, 0.0007846100000000, 0.0009474900000000 ] - [ -0.0019519500000000, 0.0003927300000000, 0.0012332700000000 ] - [ 0.0062517300000000, 0.0054595500000000, 0.0045077800000000 ] - [ 0.0074500000000000, 0.0052874900000000, 0.0044597100000000 ] - [ 0.0065506100000000, 0.0054616400000000, 0.0039620100000000 ] - [ 0.0070682900000000, 0.0052876000000000, 0.0043820800000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003843700000000, -0.0016582800000000, 0.0009986900000000 ] - [ 0.0009702900000000, 0.0002136700000000, -0.0007097700000000 ] - [ 0.0006788500000000, 0.0005473200000000, -0.0006606900000000 ] - [ 0.0005950300000000, 0.0004983800000000, -0.0005830400000000 ] - [ -0.0002840800000000, -0.0004423600000000, 0.0002633200000000 ] - [ -0.0006125600000000, 0.0003906300000000, 0.0006086600000000 ] - [ -0.0006279300000000, 0.0007469000000000, 0.0005140500000000 ] - [ -0.0005975300000000, 0.0004560100000000, 0.0006626900000000 ] - [ 0.0055943600000000, 0.0029744500000000, 0.0002600700000000 ] - [ 0.0040885800000000, 0.0042087300000000, 0.0017287600000000 ] - [ 0.0043471400000000, 0.0069483300000000, 0.0036000300000000 ] - [ 0.0042859400000000, 0.0068368400000000, 0.0033784500000000 ] - [ -0.0047032800000000, 0.0086315100000000, -0.0018306600000000 ] - [ -0.0043123200000000, 0.0059289400000000, -0.0036362100000000 ] - [ -0.0052157700000000, 0.0066709200000000, -0.0038838500000000 ] - [ -0.0037525500000000, 0.0063306200000000, -0.0032147500000000 ] - [ -0.0022871700000000, -0.0058982800000000, 0.0027854700000000 ] - [ -0.0022049400000000, -0.0048439400000000, 0.0031683700000000 ] - [ -0.0023327500000000, -0.0047199500000000, 0.0027874900000000 ] - [ -0.0024939200000000, -0.0048938600000000, 0.0028467900000000 ] - [ -0.0517689800000000, -0.0264388900000000, -0.0099628000000000 ] - [ -0.0113491900000000, 0.0075957200000000, 0.0052104800000000 ] - [ -0.0117098900000000, 0.0086306000000000, 0.0055335700000000 ] - [ -0.0116575700000000, 0.0083140200000000, 0.0055910400000000 ] - [ 0.0108475900000000, 0.0081554900000000, -0.0057954400000000 ] - [ 0.0121928400000000, 0.0083910000000000, -0.0054128500000000 ] - [ 0.0106926800000000, 0.0074623800000000, -0.0061298200000000 ] - [ 0.0117419300000000, 0.0079867100000000, -0.0055635700000000 ] - [ -0.0005888800000000, -0.0035111700000000, -0.0080658500000000 ] - [ 0.0025821900000000, -0.0058544100000000, -0.0031846800000000 ] - [ 0.0017204200000000, -0.0048532700000000, -0.0026119300000000 ] - [ 0.0024906000000000, -0.0049307900000000, -0.0028723500000000 ] - [ 0.0035274900000000, -0.0057489400000000, 0.0028435100000000 ] - [ 0.0006054200000000, -0.0081516900000000, 0.0023079400000000 ] - [ 0.0029764400000000, -0.0056786000000000, 0.0030483600000000 ] - [ 0.0032688900000000, -0.0058775100000000, 0.0029173700000000 ] - [ 0.0033330800000000, -0.0071030200000000, -0.0003070500000000 ] - [ 0.0029219700000000, -0.0072004400000000, -0.0006947400000000 ] - [ 0.0032786100000000, -0.0072491100000000, 0.0030746600000000 ] - [ 0.0028969900000000, -0.0064523400000000, -0.0002968700000000 ] - [ -0.0021917500000000, 0.0026639600000000, 0.0056490500000000 ] - [ -0.0014819200000000, 0.0042833400000000, 0.0058625200000000 ] - [ -0.0004869600000000, 0.0036394300000000, 0.0056367100000000 ] - [ -0.0014982400000000, 0.0038110300000000, 0.0056106100000000 ] - [ -0.0078240700000000, -0.0082638100000000, -0.0039852100000000 ] - [ -0.0028756300000000, -0.0064923200000000, 0.0004585900000000 ] - [ -0.0031098500000000, -0.0070084700000000, 0.0004579500000000 ] - [ -0.0031432200000000, -0.0069853300000000, 0.0003804800000000 ] - [ 0.0153515500000000, -0.0034630200000000, -0.0013842000000000 ] - [ 0.0084769100000000, -0.0068767300000000, -0.0032805800000000 ] - [ 0.0096302100000000, -0.0075739500000000, -0.0038511000000000 ] - [ 0.0093555500000000, -0.0070504800000000, -0.0039469500000000 ] - [ -0.0091355200000000, -0.0068355500000000, 0.0039966000000000 ] - [ -0.0098830900000000, -0.0072490700000000, 0.0038645200000000 ] - [ -0.0104404700000000, -0.0079889400000000, 0.0047724500000000 ] - [ -0.0091152400000000, -0.0069967300000000, 0.0041082300000000 ] - [ 0.0014540100000000, 0.0044639100000000, -0.0056337000000000 ] - [ 0.0016230000000000, 0.0038765900000000, -0.0051815900000000 ] - [ 0.0014240900000000, 0.0037802600000000, -0.0057347800000000 ] - [ 0.0013555800000000, 0.0036683900000000, -0.0057950100000000 ] - [ -0.0031221700000000, -0.0056036400000000, -0.0032179100000000 ] - [ -0.0031114300000000, -0.0051245400000000, -0.0031916100000000 ] - [ -0.0031544500000000, -0.0057909500000000, -0.0030943300000000 ] - [ -0.0029749500000000, -0.0058081900000000, -0.0029920800000000 ] - [ 0.0017300600000000, 0.0004870800000000, 0.0003021400000000 ] - [ 0.0017703700000000, 0.0006523400000000, -0.0010928300000000 ] - [ 0.0020396900000000, 0.0001808400000000, -0.0012450900000000 ] - [ 0.0019158500000000, 0.0003345200000000, -0.0011952300000000 ] - [ 0.0386247800000000, 0.0491080400000000, 0.0151552700000000 ] - [ -0.0072048400000000, 0.0055170000000000, -0.0042733500000000 ] - [ -0.0071612500000000, 0.0050671000000000, -0.0043871500000000 ] - [ -0.0071923000000000, 0.0051672600000000, -0.0043485000000000 ] - [ -0.0019257600000000, 0.0002613900000000, 0.0012527800000000 ] - [ -0.0019644100000000, 0.0003209800000000, 0.0012062300000000 ] - [ -0.0024323500000000, 0.0000324600000000, 0.0013889300000000 ] - [ -0.0019356300000000, 0.0004375100000000, 0.0010984300000000 ] - [ 0.0078505100000000, 0.0051473500000000, 0.0042987300000000 ] - [ 0.0066531700000000, 0.0053245300000000, 0.0043456500000000 ] - [ 0.0075555600000000, 0.0051493400000000, 0.0048478700000000 ] - [ 0.0070322100000000, 0.0053247100000000, 0.0044246100000000 ]- atom: 69 displacement: [ -0.0004071137185641, 0.0000000000000000, 0.0099917094843754 ] forces: - [ 0.0002324900000000, -0.0003413500000000, -0.0002720600000000 ] - [ 0.0008810400000000, 0.0004283900000000, -0.0007447900000000 ] - [ 0.0005264600000000, 0.0004442700000000, -0.0007361100000000 ] - [ 0.0006903000000000, 0.0003879100000000, -0.0006208700000000 ] - [ -0.0009416400000000, 0.0000881400000000, 0.0005623900000000 ] - [ -0.0003491000000000, 0.0002977300000000, 0.0002576800000000 ] - [ -0.0006653500000000, 0.0005735800000000, 0.0004703000000000 ] - [ -0.0006085300000000, 0.0004576000000000, 0.0005929800000000 ] - [ 0.0041869400000000, 0.0098345600000000, 0.0096891100000000 ] - [ 0.0044129600000000, 0.0059471600000000, 0.0041315300000000 ] - [ 0.0042993300000000, 0.0065079200000000, 0.0038851800000000 ] - [ 0.0042904900000000, 0.0063398300000000, 0.0036621700000000 ] - [ -0.0056172800000000, 0.0026098800000000, 0.0000214500000000 ] - [ -0.0042443600000000, 0.0062400000000000, -0.0025771000000000 ] - [ -0.0045561900000000, 0.0062990500000000, -0.0029611000000000 ] - [ -0.0037894300000000, 0.0061239700000000, -0.0025153200000000 ] - [ -0.0051595100000000, -0.0042099800000000, 0.0009504800000000 ] - [ -0.0026842000000000, -0.0053326300000000, 0.0023741300000000 ] - [ -0.0022556400000000, -0.0051450900000000, 0.0023137100000000 ] - [ -0.0024196200000000, -0.0049675300000000, 0.0025242600000000 ] - [ 0.0334004000000000, 0.0248598100000000, 0.0459849700000000 ] - [ -0.0120280300000000, 0.0093337300000000, 0.0053227800000000 ] - [ -0.0118408400000000, 0.0080726700000000, 0.0055235700000000 ] - [ -0.0116972900000000, 0.0081923500000000, 0.0055546300000000 ] - [ 0.0111764600000000, 0.0078323400000000, -0.0050606900000000 ] - [ 0.0115029700000000, 0.0078445900000000, -0.0050327800000000 ] - [ 0.0103882400000000, 0.0073851700000000, -0.0064042300000000 ] - [ 0.0121308000000000, 0.0078364500000000, -0.0051672900000000 ] - [ 0.0016644200000000, -0.0028434900000000, -0.0040723700000000 ] - [ 0.0021734100000000, -0.0049044200000000, -0.0028908300000000 ] - [ 0.0030460000000000, -0.0052569800000000, -0.0030942500000000 ] - [ 0.0025166000000000, -0.0050530500000000, -0.0029915200000000 ] - [ 0.0031393300000000, -0.0056997900000000, 0.0027115100000000 ] - [ 0.0019849000000000, -0.0075868500000000, 0.0017558700000000 ] - [ 0.0030338300000000, -0.0056268800000000, 0.0030169900000000 ] - [ 0.0030446300000000, -0.0056748100000000, 0.0028700700000000 ] - [ 0.0030996400000000, -0.0068581100000000, -0.0004205300000000 ] - [ 0.0029726300000000, -0.0069433500000000, -0.0006172900000000 ] - [ 0.0028070400000000, -0.0088408300000000, 0.0046976200000000 ] - [ 0.0029693400000000, -0.0066036900000000, -0.0003885700000000 ] - [ -0.0017005400000000, 0.0028930900000000, 0.0047544900000000 ] - [ -0.0014488900000000, 0.0038704200000000, 0.0056147500000000 ] - [ -0.0018750400000000, 0.0039753200000000, 0.0057700700000000 ] - [ -0.0015535000000000, 0.0039117000000000, 0.0055911700000000 ] - [ 0.0052692800000000, 0.0022697700000000, 0.0051616600000000 ] - [ -0.0031489600000000, -0.0069052400000000, 0.0002183900000000 ] - [ -0.0030341300000000, -0.0067245400000000, 0.0003204100000000 ] - [ -0.0030939000000000, -0.0068127000000000, 0.0003685400000000 ] - [ 0.0121306600000000, -0.0075190400000000, -0.0060905700000000 ] - [ 0.0105024800000000, -0.0075833000000000, -0.0048410200000000 ] - [ 0.0093825900000000, -0.0065653700000000, -0.0040851000000000 ] - [ 0.0093089000000000, -0.0069694400000000, -0.0039775200000000 ] - [ -0.0091786600000000, -0.0057860600000000, 0.0040642000000000 ] - [ -0.0093304100000000, -0.0063205400000000, 0.0032791800000000 ] - [ -0.0100594800000000, -0.0078199700000000, 0.0044489800000000 ] - [ -0.0093859700000000, -0.0068081600000000, 0.0038239500000000 ] - [ 0.0029464100000000, 0.0038383400000000, -0.0040676100000000 ] - [ 0.0012327200000000, 0.0041915400000000, -0.0061614000000000 ] - [ 0.0014191000000000, 0.0040478500000000, -0.0056834800000000 ] - [ 0.0014374900000000, 0.0039528900000000, -0.0057258700000000 ] - [ -0.0031120800000000, -0.0054743800000000, -0.0030329300000000 ] - [ -0.0048279800000000, -0.0093712700000000, 0.0017429700000000 ] - [ -0.0030115200000000, -0.0054826000000000, -0.0029892200000000 ] - [ -0.0031036900000000, -0.0055154300000000, -0.0030839300000000 ] - [ 0.0005928200000000, -0.0008956600000000, -0.0016976500000000 ] - [ 0.0022001400000000, 0.0004070100000000, -0.0012309200000000 ] - [ 0.0019142200000000, 0.0004746000000000, -0.0011220400000000 ] - [ 0.0019228400000000, 0.0003977500000000, -0.0011391800000000 ] - [ -0.0554157000000000, -0.0126219700000000, -0.0632036000000000 ] - [ -0.0064572000000000, 0.0051673000000000, -0.0041775500000000 ] - [ -0.0069765800000000, 0.0052872900000000, -0.0045083800000000 ] - [ -0.0071160400000000, 0.0052473000000000, -0.0044148200000000 ] - [ -0.0019578100000000, 0.0002186800000000, 0.0014540600000000 ] - [ -0.0019653300000000, 0.0003125300000000, 0.0013086900000000 ] - [ -0.0008438800000000, 0.0006466600000000, 0.0023402200000000 ] - [ -0.0021043000000000, 0.0005180600000000, 0.0013258800000000 ] - [ 0.0068561100000000, 0.0057291300000000, 0.0043858700000000 ] - [ 0.0074236500000000, 0.0053304100000000, 0.0042814300000000 ] - [ 0.0076846500000000, 0.0051716500000000, 0.0044186700000000 ] - [ 0.0067638400000000, 0.0052681200000000, 0.0042535400000000 ]- atom: 69 displacement: [ 0.0004071137185641, 0.0000000000000000, -0.0099917094843754 ] forces: - [ 0.0010206100000000, 0.0011724000000000, -0.0010112700000000 ] - [ 0.0003866400000000, 0.0003532600000000, -0.0004913500000000 ] - [ 0.0007413400000000, 0.0003360500000000, -0.0004989600000000 ] - [ 0.0005774800000000, 0.0003926800000000, -0.0006143400000000 ] - [ -0.0002899800000000, 0.0006641200000000, 0.0006331900000000 ] - [ -0.0009149400000000, 0.0004838000000000, 0.0009760700000000 ] - [ -0.0006022600000000, 0.0002074800000000, 0.0007645900000000 ] - [ -0.0006584900000000, 0.0003227600000000, 0.0006427600000000 ] - [ 0.0043144000000000, 0.0025699100000000, -0.0020927100000000 ] - [ 0.0043159800000000, 0.0063772100000000, 0.0031365500000000 ] - [ 0.0044080500000000, 0.0058110600000000, 0.0033475100000000 ] - [ 0.0044174400000000, 0.0059774000000000, 0.0035687100000000 ] - [ -0.0030964400000000, 0.0096977600000000, -0.0072152200000000 ] - [ -0.0044624700000000, 0.0060771800000000, -0.0046455300000000 ] - [ -0.0041527500000000, 0.0060084200000000, -0.0042669000000000 ] - [ -0.0049150500000000, 0.0061970800000000, -0.0047094700000000 ] - [ 0.0001971500000000, -0.0059172700000000, 0.0047823200000000 ] - [ -0.0022474300000000, -0.0048212700000000, 0.0033984500000000 ] - [ -0.0026717300000000, -0.0050040300000000, 0.0034553100000000 ] - [ -0.0025096900000000, -0.0051803800000000, 0.0032433700000000 ] - [ -0.0561836800000000, -0.0085167700000000, -0.0352595900000000 ] - [ -0.0113783400000000, 0.0067924000000000, 0.0055518500000000 ] - [ -0.0115731400000000, 0.0080502300000000, 0.0053397500000000 ] - [ -0.0117172500000000, 0.0079320600000000, 0.0053111700000000 ] - [ 0.0122285600000000, 0.0082889200000000, -0.0058013700000000 ] - [ 0.0119148900000000, 0.0082782200000000, -0.0058284000000000 ] - [ 0.0130184600000000, 0.0087149100000000, -0.0044559200000000 ] - [ 0.0112845900000000, 0.0082819400000000, -0.0056892700000000 ] - [ 0.0032413300000000, -0.0072776200000000, -0.0017689600000000 ] - [ 0.0027537400000000, -0.0052515400000000, -0.0028871700000000 ] - [ 0.0018809200000000, -0.0048901800000000, -0.0026726000000000 ] - [ 0.0024118100000000, -0.0050952800000000, -0.0027742600000000 ] - [ 0.0029693100000000, -0.0054896300000000, 0.0034648600000000 ] - [ 0.0041051200000000, -0.0036215900000000, 0.0044178000000000 ] - [ 0.0030702900000000, -0.0055590700000000, 0.0031593100000000 ] - [ 0.0030599300000000, -0.0055100800000000, 0.0033070600000000 ] - [ 0.0029921000000000, -0.0066048000000000, -0.0004412400000000 ] - [ 0.0031173200000000, -0.0065206100000000, -0.0002467200000000 ] - [ 0.0032653500000000, -0.0046977100000000, -0.0054910900000000 ] - [ 0.0031179900000000, -0.0068526000000000, -0.0004793500000000 ] - [ -0.0011950800000000, 0.0050162700000000, 0.0067720000000000 ] - [ -0.0014462100000000, 0.0040531700000000, 0.0059046400000000 ] - [ -0.0010216800000000, 0.0039488400000000, 0.0057492700000000 ] - [ -0.0013433600000000, 0.0040110600000000, 0.0059266200000000 ] - [ -0.0112550300000000, -0.0155864200000000, -0.0042293300000000 ] - [ -0.0029446900000000, -0.0065561100000000, 0.0006450100000000 ] - [ -0.0030555400000000, -0.0067360900000000, 0.0005423900000000 ] - [ -0.0029977800000000, -0.0066521200000000, 0.0004932500000000 ] - [ 0.0064642600000000, -0.0062847200000000, -0.0018309200000000 ] - [ 0.0081486200000000, -0.0062142500000000, -0.0030323500000000 ] - [ 0.0092630700000000, -0.0072281100000000, -0.0037798800000000 ] - [ 0.0093363400000000, -0.0068263200000000, -0.0038867500000000 ] - [ -0.0094640800000000, -0.0079992800000000, 0.0037996300000000 ] - [ -0.0093169500000000, -0.0074749200000000, 0.0045802900000000 ] - [ -0.0085908500000000, -0.0059833500000000, 0.0034203600000000 ] - [ -0.0092597200000000, -0.0069858700000000, 0.0040385700000000 ] - [ -0.0000379600000000, 0.0040805900000000, -0.0074473800000000 ] - [ 0.0016595600000000, 0.0037353100000000, -0.0053683000000000 ] - [ 0.0014775400000000, 0.0038759300000000, -0.0058342800000000 ] - [ 0.0014585700000000, 0.0039692200000000, -0.0057920200000000 ] - [ -0.0029922700000000, -0.0057089300000000, -0.0031451600000000 ] - [ -0.0013069000000000, -0.0018623400000000, -0.0078602600000000 ] - [ -0.0030912200000000, -0.0057018200000000, -0.0031845700000000 ] - [ -0.0029992800000000, -0.0056699900000000, -0.0030916100000000 ] - [ 0.0033177200000000, 0.0017515400000000, -0.0006155500000000 ] - [ 0.0016784900000000, 0.0004289600000000, -0.0010922400000000 ] - [ 0.0019678900000000, 0.0003598200000000, -0.0012037700000000 ] - [ 0.0019598000000000, 0.0004369500000000, -0.0011879200000000 ] - [ 0.0408816700000000, 0.0228755700000000, 0.0541144100000000 ] - [ -0.0076319100000000, 0.0054441500000000, -0.0046235700000000 ] - [ -0.0071118600000000, 0.0053271900000000, -0.0042893200000000 ] - [ -0.0069739000000000, 0.0053672300000000, -0.0043827600000000 ] - [ -0.0019248200000000, 0.0006174500000000, 0.0008716400000000 ] - [ -0.0019168300000000, 0.0005222100000000, 0.0010170600000000 ] - [ -0.0030293800000000, 0.0001947400000000, 0.0000075800000000 ] - [ -0.0017740900000000, 0.0003178700000000, 0.0009969700000000 ] - [ 0.0072366200000000, 0.0048831800000000, 0.0044082800000000 ] - [ 0.0066669900000000, 0.0052847500000000, 0.0045159800000000 ] - [ 0.0064057200000000, 0.0054438300000000, 0.0043734700000000 ] - [ 0.0073213700000000, 0.0053479700000000, 0.0045415600000000 ]