# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3b7b6687-02e3-4e52-ad77-b118ba535a0a/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 BaAl2(GeO4)2 / C2/c (15) / materials id 556178](https://mdr.nims.go.jp/datasets/b3a5ac9e-6644-4520-9d38-5c32fbbcd648) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.830190520000000, -6.707721230000000, -0.007913425000000 ] # a - [ 6.830190520000000, 6.707721230000000, -0.007913425000000 ] # b - [ -1.685158800000000, 0.000000000000000, 8.672240000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.064998380000000, 0.565510040000000, 0.790225300000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.935001620000000, 0.434489960000000, 0.209774700000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.565510040000000, 0.064998380000000, 0.290225300000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.434489960000000, 0.935001620000000, 0.709774700000000 ] mass: 137.327000 - symbol: Al # 5 coordinates: [ 0.566463310000000, 0.706295350000000, 0.390847240000000 ] mass: 26.981539 - symbol: Al # 6 coordinates: [ 0.293704650000000, 0.433536690000000, 0.109152760000000 ] mass: 26.981539 - symbol: Al # 7 coordinates: [ 0.792461700000000, 0.053908940000000, 0.975324480000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.053908940000000, 0.792461700000000, 0.475324480000000 ] mass: 26.981539 - symbol: Al # 9 coordinates: [ 0.706295350000000, 0.566463310000000, 0.890847240000000 ] mass: 26.981539 - symbol: Al # 10 coordinates: [ 0.433536690000000, 0.293704650000000, 0.609152760000000 ] mass: 26.981539 - symbol: Al # 11 coordinates: [ 0.946091060000000, 0.207538300000000, 0.524675520000000 ] mass: 26.981539 - symbol: Al # 12 coordinates: [ 0.207538300000000, 0.946091060000000, 0.024675520000000 ] mass: 26.981539 - symbol: Ge # 13 coordinates: [ 0.444272160000000, 0.709549740000000, 0.021603530000000 ] mass: 72.640000 - symbol: Ge # 14 coordinates: [ 0.709549740000000, 0.444272160000000, 0.521603530000000 ] mass: 72.640000 - symbol: Ge # 15 coordinates: [ 0.791200980000000, 0.930818040000000, 0.605601140000000 ] mass: 72.640000 - symbol: Ge # 16 coordinates: [ 0.069181960000000, 0.208799020000000, 0.894398860000000 ] mass: 72.640000 - symbol: Ge # 17 coordinates: [ 0.555727840000000, 0.290450260000000, 0.978396470000000 ] mass: 72.640000 - symbol: Ge # 18 coordinates: [ 0.208799020000000, 0.069181960000000, 0.394398860000000 ] mass: 72.640000 - symbol: Ge # 19 coordinates: [ 0.290450260000000, 0.555727840000000, 0.478396470000000 ] mass: 72.640000 - symbol: Ge # 20 coordinates: [ 0.930818040000000, 0.791200980000000, 0.105601140000000 ] mass: 72.640000 - symbol: O # 21 coordinates: [ 0.867574450000000, 0.629966630000000, 0.998463280000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.629966630000000, 0.867574450000000, 0.498463280000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.856749330000000, 0.354095750000000, 0.457729220000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.763590390000000, 0.523052910000000, 0.710227090000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.523052910000000, 0.763590390000000, 0.210227090000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.736486520000000, 0.977818500000000, 0.785808120000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.185611540000000, 0.067987800000000, 0.890839260000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.476947090000000, 0.236409610000000, 0.789772910000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.574417540000000, 0.321100540000000, 0.507315750000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.977818500000000, 0.736486520000000, 0.285808120000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.067987800000000, 0.185611540000000, 0.390839260000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.814388460000000, 0.932012200000000, 0.109160740000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.370033370000000, 0.132425550000000, 0.501536720000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.436798940000000, 0.318396420000000, 0.112811790000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.928403750000000, 0.177512950000000, 0.993305370000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.263513480000000, 0.022181500000000, 0.214191880000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.236409610000000, 0.476947090000000, 0.289772910000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.425582460000000, 0.678899460000000, 0.492684250000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.678899460000000, 0.425582460000000, 0.992684250000000 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.645904250000000, 0.143250670000000, 0.042270780000000 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.681603580000000, 0.563201060000000, 0.387188210000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.563201060000000, 0.681603580000000, 0.887188210000000 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.022181500000000, 0.263513480000000, 0.714191880000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.321100540000000, 0.574417540000000, 0.007315750000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.143250670000000, 0.645904250000000, 0.542270780000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.822487050000000, 0.071596250000000, 0.506694630000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.932012200000000, 0.814388460000000, 0.609160740000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.132425550000000, 0.370033370000000, 0.001536720000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.071596250000000, 0.822487050000000, 0.006694630000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.318396420000000, 0.436798940000000, 0.612811790000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.354095750000000, 0.856749330000000, 0.957729220000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.177512950000000, 0.928403750000000, 0.493305370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.073220884676279, -0.074540962997056, 0.014228021613334 ] # a* - [ 0.073220884676279, 0.074540962997056, 0.014228021613334 ] # b* - [ 0.000133628215852, 0.000000000000000, 0.115336428046718 ] # c*unit_cell: lattice: - [ 13.660381040000001, 0.000000000000000, -0.015826850000000 ] # a - [ 0.000000000000000, 13.415442460000000, 0.000000000000000 ] # b - [ -1.685158800000000, 0.000000000000000, 8.672240000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.315254210000000, 0.250255830000000, 0.790225300000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.184745790000000, 0.249744170000000, 0.209774700000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.815254210000000, 0.249744170000000, 0.290225300000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.684745790000000, 0.250255830000000, 0.709774700000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.815254210000000, 0.750255830000000, 0.790225300000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.684745790000000, 0.749744170000000, 0.209774700000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.315254210000000, 0.749744170000000, 0.290225300000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.184745790000000, 0.750255830000000, 0.709774700000000 ] mass: 137.327000 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.136379330000000, 0.569916020000000, 0.390847240000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.363620670000000, 0.069916020000000, 0.109152760000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.923185320000000, 0.130723620000000, 0.975324480000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.423185320000000, 0.369276380000000, 0.475324480000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.136379330000000, 0.430083980000000, 0.890847240000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.363620670000000, 0.930083980000000, 0.609152760000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.076814680000000, 0.130723620000000, 0.524675520000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.576814680000000, 0.369276380000000, 0.024675520000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.636379330000000, 0.069916020000000, 0.390847240000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 18 coordinates: [ 0.863620670000000, 0.569916020000000, 0.109152760000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 19 coordinates: [ 0.423185320000000, 0.630723620000000, 0.975324480000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 20 coordinates: [ 0.923185320000000, 0.869276380000000, 0.475324480000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 21 coordinates: [ 0.636379330000000, 0.930083980000000, 0.890847240000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 22 coordinates: [ 0.863620670000000, 0.430083980000000, 0.609152760000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 23 coordinates: [ 0.576814680000000, 0.630723620000000, 0.524675520000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 24 coordinates: [ 0.076814680000000, 0.869276380000000, 0.024675520000000 ] mass: 26.981539 reduced_to: 16 - symbol: Ge # 25 coordinates: [ 0.576910950000000, 0.132638790000000, 0.021603530000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.076910950000000, 0.367361210000000, 0.521603530000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 27 coordinates: [ 0.361009510000000, 0.569808530000000, 0.605601140000000 ] mass: 72.640000 reduced_to: 27 - symbol: Ge # 28 coordinates: [ 0.138990490000000, 0.069808530000000, 0.894398860000000 ] mass: 72.640000 reduced_to: 28 - symbol: Ge # 29 coordinates: [ 0.923089050000000, 0.367361210000000, 0.978396470000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 30 coordinates: [ 0.138990490000000, 0.930191470000000, 0.394398860000000 ] mass: 72.640000 reduced_to: 30 - symbol: Ge # 31 coordinates: [ 0.423089050000000, 0.132638790000000, 0.478396470000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.361009510000000, 0.430191470000000, 0.105601140000000 ] mass: 72.640000 reduced_to: 32 - symbol: Ge # 33 coordinates: [ 0.076910950000000, 0.632638790000000, 0.021603530000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 34 coordinates: [ 0.576910950000000, 0.867361210000000, 0.521603530000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 35 coordinates: [ 0.861009510000000, 0.069808530000000, 0.605601140000000 ] mass: 72.640000 reduced_to: 27 - symbol: Ge # 36 coordinates: [ 0.638990490000000, 0.569808530000000, 0.894398860000000 ] mass: 72.640000 reduced_to: 28 - symbol: Ge # 37 coordinates: [ 0.423089050000000, 0.867361210000000, 0.978396470000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 38 coordinates: [ 0.638990490000000, 0.430191470000000, 0.394398860000000 ] mass: 72.640000 reduced_to: 30 - symbol: Ge # 39 coordinates: [ 0.923089050000000, 0.632638790000000, 0.478396470000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 40 coordinates: [ 0.861009510000000, 0.930191470000000, 0.105601140000000 ] mass: 72.640000 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.248770540000000, 0.381196090000000, 0.998463280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.248770540000000, 0.618803910000000, 0.498463280000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.105422540000000, 0.248673210000000, 0.457729220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.143321650000000, 0.379731260000000, 0.710227090000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.143321650000000, 0.620268740000000, 0.210227090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.357152510000000, 0.620665990000000, 0.785808120000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.126799670000000, 0.941188130000000, 0.890839260000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.356678350000000, 0.879731260000000, 0.789772910000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.947759040000000, 0.373341500000000, 0.507315750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.357152510000000, 0.379334010000000, 0.285808120000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.126799670000000, 0.058811870000000, 0.390839260000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.373200330000000, 0.558811870000000, 0.109160740000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.251229460000000, 0.881196090000000, 0.501536720000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.377597680000000, 0.940798740000000, 0.112811790000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.052958350000000, 0.124554600000000, 0.993305370000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.142847490000000, 0.879334010000000, 0.214191880000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.356678350000000, 0.120268740000000, 0.289772910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.552240960000000, 0.126658500000000, 0.492684250000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.052240960000000, 0.373341500000000, 0.992684250000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.894577460000000, 0.248673210000000, 0.042270780000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.122402320000000, 0.440798740000000, 0.387188210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.122402320000000, 0.559201260000000, 0.887188210000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.142847490000000, 0.120665990000000, 0.714191880000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.447759040000000, 0.126658500000000, 0.007315750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.394577460000000, 0.251326790000000, 0.542270780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.947041650000000, 0.124554600000000, 0.506694630000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.373200330000000, 0.441188130000000, 0.609160740000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.251229460000000, 0.118803910000000, 0.001536720000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.447041650000000, 0.375445400000000, 0.006694630000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.377597680000000, 0.059201260000000, 0.612811790000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.605422540000000, 0.251326790000000, 0.957729220000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.552958350000000, 0.375445400000000, 0.493305370000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.748770540000000, 0.881196090000000, 0.998463280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.748770540000000, 0.118803910000000, 0.498463280000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.605422540000000, 0.748673210000000, 0.457729220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 76 coordinates: [ 0.643321650000000, 0.879731260000000, 0.710227090000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 77 coordinates: [ 0.643321650000000, 0.120268740000000, 0.210227090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.857152510000000, 0.120665990000000, 0.785808120000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 79 coordinates: [ 0.626799670000000, 0.441188130000000, 0.890839260000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.856678350000000, 0.379731260000000, 0.789772910000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 81 coordinates: [ 0.447759040000000, 0.873341500000000, 0.507315750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.857152510000000, 0.879334010000000, 0.285808120000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 83 coordinates: [ 0.626799670000000, 0.558811870000000, 0.390839260000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.873200330000000, 0.058811870000000, 0.109160740000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 85 coordinates: [ 0.751229460000000, 0.381196090000000, 0.501536720000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.877597680000000, 0.440798740000000, 0.112811790000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 87 coordinates: [ 0.552958350000000, 0.624554600000000, 0.993305370000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.642847490000000, 0.379334010000000, 0.214191880000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 89 coordinates: [ 0.856678350000000, 0.620268740000000, 0.289772910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.052240960000000, 0.626658500000000, 0.492684250000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 91 coordinates: [ 0.552240960000000, 0.873341500000000, 0.992684250000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.394577460000000, 0.748673210000000, 0.042270780000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 93 coordinates: [ 0.622402320000000, 0.940798740000000, 0.387188210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.622402320000000, 0.059201260000000, 0.887188210000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 95 coordinates: [ 0.642847490000000, 0.620665990000000, 0.714191880000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.947759040000000, 0.626658500000000, 0.007315750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 97 coordinates: [ 0.894577460000000, 0.751326790000000, 0.542270780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.447041650000000, 0.624554600000000, 0.506694630000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 99 coordinates: [ 0.873200330000000, 0.941188130000000, 0.609160740000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 100 coordinates: [ 0.751229460000000, 0.618803910000000, 0.001536720000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 101 coordinates: [ 0.947041650000000, 0.875445400000000, 0.006694630000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.877597680000000, 0.559201260000000, 0.612811790000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 103 coordinates: [ 0.105422540000000, 0.751326790000000, 0.957729220000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 104 coordinates: [ 0.052958350000000, 0.875445400000000, 0.493305370000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 13.660381040000001, 0.000000000000000, -0.015826850000000 ] # a - [ 0.000000000000000, 13.415442460000000, 0.000000000000000 ] # b - [ -1.685158800000000, 0.000000000000000, 8.672240000000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.315254210000000, 0.250255830000000, 0.790225300000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.184745790000000, 0.249744170000000, 0.209774700000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.815254210000000, 0.249744170000000, 0.290225300000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.684745790000000, 0.250255830000000, 0.709774700000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.815254210000000, 0.750255830000000, 0.790225300000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.684745790000000, 0.749744170000000, 0.209774700000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 7 coordinates: [ 0.315254210000000, 0.749744170000000, 0.290225300000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.184745790000000, 0.750255830000000, 0.709774700000000 ] mass: 137.327000 reduced_to: 4 - symbol: Al # 9 coordinates: [ 0.136379330000000, 0.569916020000000, 0.390847240000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 10 coordinates: [ 0.363620670000000, 0.069916020000000, 0.109152760000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 11 coordinates: [ 0.923185320000000, 0.130723620000000, 0.975324480000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 12 coordinates: [ 0.423185320000000, 0.369276380000000, 0.475324480000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.136379330000000, 0.430083980000000, 0.890847240000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.363620670000000, 0.930083980000000, 0.609152760000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.076814680000000, 0.130723620000000, 0.524675520000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.576814680000000, 0.369276380000000, 0.024675520000000 ] mass: 26.981539 reduced_to: 16 - symbol: Al # 17 coordinates: [ 0.636379330000000, 0.069916020000000, 0.390847240000000 ] mass: 26.981539 reduced_to: 9 - symbol: Al # 18 coordinates: [ 0.863620670000000, 0.569916020000000, 0.109152760000000 ] mass: 26.981539 reduced_to: 10 - symbol: Al # 19 coordinates: [ 0.423185320000000, 0.630723620000000, 0.975324480000000 ] mass: 26.981539 reduced_to: 11 - symbol: Al # 20 coordinates: [ 0.923185320000000, 0.869276380000000, 0.475324480000000 ] mass: 26.981539 reduced_to: 12 - symbol: Al # 21 coordinates: [ 0.636379330000000, 0.930083980000000, 0.890847240000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 22 coordinates: [ 0.863620670000000, 0.430083980000000, 0.609152760000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 23 coordinates: [ 0.576814680000000, 0.630723620000000, 0.524675520000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 24 coordinates: [ 0.076814680000000, 0.869276380000000, 0.024675520000000 ] mass: 26.981539 reduced_to: 16 - symbol: Ge # 25 coordinates: [ 0.576910950000000, 0.132638790000000, 0.021603530000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.076910950000000, 0.367361210000000, 0.521603530000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 27 coordinates: [ 0.361009510000000, 0.569808530000000, 0.605601140000000 ] mass: 72.640000 reduced_to: 27 - symbol: Ge # 28 coordinates: [ 0.138990490000000, 0.069808530000000, 0.894398860000000 ] mass: 72.640000 reduced_to: 28 - symbol: Ge # 29 coordinates: [ 0.923089050000000, 0.367361210000000, 0.978396470000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 30 coordinates: [ 0.138990490000000, 0.930191470000000, 0.394398860000000 ] mass: 72.640000 reduced_to: 30 - symbol: Ge # 31 coordinates: [ 0.423089050000000, 0.132638790000000, 0.478396470000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.361009510000000, 0.430191470000000, 0.105601140000000 ] mass: 72.640000 reduced_to: 32 - symbol: Ge # 33 coordinates: [ 0.076910950000000, 0.632638790000000, 0.021603530000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 34 coordinates: [ 0.576910950000000, 0.867361210000000, 0.521603530000000 ] mass: 72.640000 reduced_to: 26 - symbol: Ge # 35 coordinates: [ 0.861009510000000, 0.069808530000000, 0.605601140000000 ] mass: 72.640000 reduced_to: 27 - symbol: Ge # 36 coordinates: [ 0.638990490000000, 0.569808530000000, 0.894398860000000 ] mass: 72.640000 reduced_to: 28 - symbol: Ge # 37 coordinates: [ 0.423089050000000, 0.867361210000000, 0.978396470000000 ] mass: 72.640000 reduced_to: 29 - symbol: Ge # 38 coordinates: [ 0.638990490000000, 0.430191470000000, 0.394398860000000 ] mass: 72.640000 reduced_to: 30 - symbol: Ge # 39 coordinates: [ 0.923089050000000, 0.632638790000000, 0.478396470000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 40 coordinates: [ 0.861009510000000, 0.930191470000000, 0.105601140000000 ] mass: 72.640000 reduced_to: 32 - symbol: O # 41 coordinates: [ 0.248770540000000, 0.381196090000000, 0.998463280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.248770540000000, 0.618803910000000, 0.498463280000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.105422540000000, 0.248673210000000, 0.457729220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.143321650000000, 0.379731260000000, 0.710227090000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.143321650000000, 0.620268740000000, 0.210227090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.357152510000000, 0.620665990000000, 0.785808120000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.126799670000000, 0.941188130000000, 0.890839260000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.356678350000000, 0.879731260000000, 0.789772910000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.947759040000000, 0.373341500000000, 0.507315750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.357152510000000, 0.379334010000000, 0.285808120000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.126799670000000, 0.058811870000000, 0.390839260000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.373200330000000, 0.558811870000000, 0.109160740000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.251229460000000, 0.881196090000000, 0.501536720000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.377597680000000, 0.940798740000000, 0.112811790000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.052958350000000, 0.124554600000000, 0.993305370000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.142847490000000, 0.879334010000000, 0.214191880000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.356678350000000, 0.120268740000000, 0.289772910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.552240960000000, 0.126658500000000, 0.492684250000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.052240960000000, 0.373341500000000, 0.992684250000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.894577460000000, 0.248673210000000, 0.042270780000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.122402320000000, 0.440798740000000, 0.387188210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.122402320000000, 0.559201260000000, 0.887188210000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.142847490000000, 0.120665990000000, 0.714191880000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.447759040000000, 0.126658500000000, 0.007315750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.394577460000000, 0.251326790000000, 0.542270780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.947041650000000, 0.124554600000000, 0.506694630000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.373200330000000, 0.441188130000000, 0.609160740000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.251229460000000, 0.118803910000000, 0.001536720000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.447041650000000, 0.375445400000000, 0.006694630000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.377597680000000, 0.059201260000000, 0.612811790000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.605422540000000, 0.251326790000000, 0.957729220000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.552958350000000, 0.375445400000000, 0.493305370000000 ] mass: 15.999400 reduced_to: 72 - symbol: O # 73 coordinates: [ 0.748770540000000, 0.881196090000000, 0.998463280000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 74 coordinates: [ 0.748770540000000, 0.118803910000000, 0.498463280000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 75 coordinates: [ 0.605422540000000, 0.748673210000000, 0.457729220000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 76 coordinates: [ 0.643321650000000, 0.879731260000000, 0.710227090000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 77 coordinates: [ 0.643321650000000, 0.120268740000000, 0.210227090000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 78 coordinates: [ 0.857152510000000, 0.120665990000000, 0.785808120000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 79 coordinates: [ 0.626799670000000, 0.441188130000000, 0.890839260000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 80 coordinates: [ 0.856678350000000, 0.379731260000000, 0.789772910000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 81 coordinates: [ 0.447759040000000, 0.873341500000000, 0.507315750000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 82 coordinates: [ 0.857152510000000, 0.879334010000000, 0.285808120000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 83 coordinates: [ 0.626799670000000, 0.558811870000000, 0.390839260000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 84 coordinates: [ 0.873200330000000, 0.058811870000000, 0.109160740000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 85 coordinates: [ 0.751229460000000, 0.381196090000000, 0.501536720000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 86 coordinates: [ 0.877597680000000, 0.440798740000000, 0.112811790000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 87 coordinates: [ 0.552958350000000, 0.624554600000000, 0.993305370000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 88 coordinates: [ 0.642847490000000, 0.379334010000000, 0.214191880000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 89 coordinates: [ 0.856678350000000, 0.620268740000000, 0.289772910000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 90 coordinates: [ 0.052240960000000, 0.626658500000000, 0.492684250000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 91 coordinates: [ 0.552240960000000, 0.873341500000000, 0.992684250000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 92 coordinates: [ 0.394577460000000, 0.748673210000000, 0.042270780000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 93 coordinates: [ 0.622402320000000, 0.940798740000000, 0.387188210000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.622402320000000, 0.059201260000000, 0.887188210000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 95 coordinates: [ 0.642847490000000, 0.620665990000000, 0.714191880000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 96 coordinates: [ 0.947759040000000, 0.626658500000000, 0.007315750000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 97 coordinates: [ 0.894577460000000, 0.751326790000000, 0.542270780000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.447041650000000, 0.624554600000000, 0.506694630000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 99 coordinates: [ 0.873200330000000, 0.941188130000000, 0.609160740000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 100 coordinates: [ 0.751229460000000, 0.618803910000000, 0.001536720000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 101 coordinates: [ 0.947041650000000, 0.875445400000000, 0.006694630000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.877597680000000, 0.559201260000000, 0.612811790000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 103 coordinates: [ 0.105422540000000, 0.751326790000000, 0.957729220000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 104 coordinates: [ 0.052958350000000, 0.875445400000000, 0.493305370000000 ] mass: 15.999400 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ -0.0468589300000000, 0.0001132300000000, 0.0216785700000000 ] - [ -0.0021804600000000, 0.0001008400000000, -0.0048913400000000 ] - [ 0.0039483300000000, 0.0003897300000000, 0.0013539500000000 ] - [ 0.0054693100000000, 0.0001499800000000, -0.0009257500000000 ] - [ 0.0017802000000000, -0.0001203000000000, 0.0001607700000000 ] - [ 0.0009232500000000, 0.0000911400000000, 0.0001274900000000 ] - [ -0.0013821400000000, 0.0001461300000000, -0.0004241800000000 ] - [ -0.0019554900000000, 0.0001252200000000, 0.0002727300000000 ] - [ -0.0014060500000000, -0.0026156400000000, -0.0005294600000000 ] - [ -0.0114952600000000, -0.0009119900000000, -0.0023559700000000 ] - [ 0.0041647900000000, 0.0005500300000000, 0.0005313600000000 ] - [ 0.0021321800000000, 0.0068375300000000, -0.0072857400000000 ] - [ 0.0059784400000000, -0.0091935300000000, -0.0063695700000000 ] - [ -0.0029506700000000, -0.0040267900000000, -0.0002604900000000 ] - [ 0.0048312400000000, 0.0043312800000000, 0.0077801300000000 ] - [ 0.0048224500000000, 0.0043480600000000, 0.0036850500000000 ] - [ 0.0027923300000000, -0.0010936700000000, 0.0010529300000000 ] - [ 0.0015292200000000, -0.0004569700000000, 0.0004610100000000 ] - [ -0.0007814600000000, 0.0010385100000000, 0.0005769700000000 ] - [ 0.0011936900000000, 0.0001565100000000, 0.0007769400000000 ] - [ 0.0016653700000000, -0.0027206900000000, 0.0004594300000000 ] - [ 0.0036700200000000, -0.0008505400000000, 0.0001877300000000 ] - [ 0.0002424500000000, 0.0007287300000000, -0.0001993300000000 ] - [ 0.0011926400000000, 0.0012551300000000, -0.0015831700000000 ] - [ 0.0074309600000000, -0.0051890800000000, 0.0050169100000000 ] - [ 0.0063814600000000, -0.0045836000000000, 0.0102367200000000 ] - [ -0.0029713400000000, 0.0046901200000000, -0.0005907600000000 ] - [ 0.0075015500000000, 0.0118225900000000, -0.0079722900000000 ] - [ 0.0040716700000000, -0.0003796500000000, 0.0003606700000000 ] - [ -0.0019221300000000, 0.0021058600000000, -0.0000873000000000 ] - [ 0.0031027900000000, -0.0087515000000000, -0.0103299000000000 ] - [ -0.0148580800000000, 0.0004800800000000, -0.0027985900000000 ] - [ 0.0013307800000000, -0.0010679800000000, -0.0011499000000000 ] - [ 0.0007128600000000, -0.0009351000000000, 0.0000296800000000 ] - [ 0.0044298200000000, 0.0009524100000000, 0.0001205800000000 ] - [ 0.0016472500000000, 0.0028968000000000, 0.0007990000000000 ] - [ -0.0015286300000000, -0.0011469600000000, 0.0001799300000000 ] - [ 0.0029297800000000, 0.0007726400000000, 0.0014235400000000 ] - [ 0.0010247300000000, -0.0004590000000000, 0.0006155700000000 ] - [ 0.0021632500000000, 0.0000311500000000, 0.0000092800000000 ] - [ 0.0080416700000000, 0.0005232000000000, 0.0029649300000000 ] - [ 0.0019345400000000, -0.0000483400000000, 0.0008062000000000 ] - [ -0.0018460800000000, 0.0001259900000000, -0.0046081100000000 ] - [ 0.0008662600000000, 0.0016243800000000, -0.0028512500000000 ] - [ 0.0003111300000000, 0.0006715000000000, 0.0005396000000000 ] - [ 0.0014559600000000, -0.0013000200000000, -0.0002952700000000 ] - [ -0.0009887300000000, -0.0034082500000000, 0.0012907600000000 ] - [ 0.0014479700000000, 0.0008242700000000, -0.0000459500000000 ] - [ -0.0040387500000000, 0.0004801500000000, -0.0019710200000000 ] - [ 0.0034580700000000, -0.0005219100000000, 0.0036605800000000 ] - [ 0.0010370400000000, -0.0025530600000000, -0.0018806500000000 ] - [ 0.0024996800000000, -0.0007692400000000, 0.0004588900000000 ] - [ 0.0027302900000000, -0.0002074300000000, 0.0009356000000000 ] - [ 0.0023436300000000, 0.0003221200000000, 0.0003560300000000 ] - [ -0.0032967600000000, -0.0010026900000000, 0.0023501200000000 ] - [ 0.0002500400000000, -0.0003473200000000, 0.0006237100000000 ] - [ 0.0028865000000000, 0.0012653300000000, 0.0047761800000000 ] - [ -0.0028558800000000, 0.0019311300000000, 0.0019514200000000 ] - [ -0.0036756000000000, 0.0003485000000000, 0.0021044300000000 ] - [ -0.0019278300000000, -0.0000380200000000, -0.0002280900000000 ] - [ 0.0007514000000000, 0.0023529000000000, -0.0022577900000000 ] - [ -0.0009935100000000, 0.0029742200000000, 0.0009952000000000 ] - [ 0.0008249300000000, -0.0027720300000000, -0.0000098900000000 ] - [ 0.0045221000000000, 0.0021848100000000, -0.0024873500000000 ] - [ 0.0098624500000000, 0.0008800400000000, -0.0091766200000000 ] - [ -0.0040719800000000, -0.0011660300000000, -0.0017020800000000 ] - [ 0.0028147400000000, -0.0052086600000000, 0.0013395500000000 ] - [ 0.0072563800000000, -0.0006835600000000, 0.0028413000000000 ] - [ 0.0067237700000000, -0.0019298100000000, -0.0025564700000000 ] - [ 0.0024999500000000, 0.0059276000000000, 0.0020693000000000 ] - [ -0.0048894500000000, 0.0002066700000000, -0.0023924200000000 ] - [ -0.0023397400000000, -0.0012208000000000, 0.0016843400000000 ] - [ -0.0020336700000000, -0.0001050800000000, -0.0007716400000000 ] - [ -0.0034024700000000, 0.0007346700000000, -0.0011389000000000 ] - [ -0.0003640800000000, 0.0001341100000000, 0.0004181600000000 ] - [ -0.0007990000000000, 0.0006568600000000, -0.0001457500000000 ] - [ -0.0020675600000000, 0.0006628000000000, -0.0023950700000000 ] - [ -0.0018837700000000, -0.0002814500000000, -0.0006624900000000 ] - [ -0.0017996700000000, -0.0021656000000000, -0.0002073100000000 ] - [ -0.0019091000000000, -0.0000846200000000, -0.0005935500000000 ] - [ 0.0003632300000000, 0.0008467500000000, -0.0003834900000000 ] - [ -0.0005441000000000, 0.0002164300000000, -0.0003754000000000 ] - [ -0.0005522500000000, -0.0010524400000000, -0.0004326000000000 ] - [ -0.0014964700000000, -0.0007219300000000, 0.0003642400000000 ] - [ -0.0023571500000000, -0.0006281100000000, -0.0007577100000000 ] - [ -0.0011909200000000, 0.0002639000000000, 0.0001821700000000 ] - [ 0.0001179700000000, -0.0011019800000000, 0.0004549300000000 ] - [ -0.0019146800000000, -0.0002293700000000, -0.0017101700000000 ] - [ -0.0006147400000000, 0.0001826100000000, -0.0003776400000000 ] - [ -0.0006551000000000, 0.0010847500000000, 0.0006612600000000 ] - [ -0.0000265300000000, 0.0005832000000000, 0.0005050100000000 ] - [ 0.0005209500000000, 0.0001242900000000, -0.0004907300000000 ] - [ -0.0007753300000000, 0.0005603500000000, -0.0002863000000000 ] - [ -0.0022739100000000, 0.0028327500000000, -0.0000913400000000 ] - [ -0.0008751700000000, -0.0009455600000000, -0.0000317900000000 ] - [ -0.0008684600000000, 0.0004942900000000, -0.0005923600000000 ] - [ -0.0005840800000000, 0.0000453400000000, -0.0002651100000000 ] - [ -0.0001058000000000, -0.0014769000000000, -0.0002731200000000 ] - [ -0.0010156200000000, -0.0001359400000000, 0.0001257300000000 ] - [ -0.0010522200000000, 0.0000463100000000, -0.0005261800000000 ] - [ -0.0015048800000000, 0.0001090100000000, -0.0004853600000000 ] - [ -0.0006593200000000, 0.0008326800000000, -0.0000316600000000 ] - [ -0.0000243500000000, -0.0001419800000000, 0.0003637000000000 ] - [ -0.0000180600000000, -0.0004164900000000, 0.0005220800000000 ]- atom: 1 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ 0.0475826600000000, -0.0003093000000000, -0.0213042000000000 ] - [ 0.0017533000000000, 0.0001068100000000, 0.0048212800000000 ] - [ -0.0035001600000000, -0.0001828000000000, -0.0012580500000000 ] - [ -0.0059023700000000, -0.0003564800000000, 0.0008174500000000 ] - [ -0.0013293200000000, -0.0000867500000000, -0.0000664400000000 ] - [ -0.0013804800000000, 0.0001163700000000, -0.0002224400000000 ] - [ 0.0018400900000000, 0.0000600200000000, 0.0005174600000000 ] - [ 0.0015096800000000, -0.0003333600000000, -0.0003653600000000 ] - [ 0.0019144000000000, 0.0029466500000000, 0.0005082400000000 ] - [ 0.0110030800000000, 0.0012666500000000, 0.0023461700000000 ] - [ -0.0038880800000000, -0.0000581300000000, 0.0000564100000000 ] - [ -0.0018732700000000, -0.0073127300000000, 0.0078362000000000 ] - [ -0.0054916600000000, 0.0089659700000000, 0.0064012800000000 ] - [ 0.0024552300000000, 0.0037222300000000, 0.0002865800000000 ] - [ -0.0051354700000000, -0.0038722300000000, -0.0084142300000000 ] - [ -0.0051277200000000, -0.0047943700000000, -0.0042283800000000 ] - [ -0.0023010200000000, 0.0014133100000000, -0.0010774100000000 ] - [ -0.0020288400000000, 0.0007862700000000, -0.0004400600000000 ] - [ 0.0010586500000000, -0.0005484400000000, 0.0000091400000000 ] - [ -0.0009070700000000, -0.0006541800000000, -0.0001907000000000 ] - [ -0.0011730500000000, 0.0023912100000000, -0.0004816600000000 ] - [ -0.0041755300000000, 0.0005347300000000, -0.0001675700000000 ] - [ -0.0005366100000000, -0.0002318600000000, -0.0003904800000000 ] - [ -0.0014748200000000, -0.0017563200000000, 0.0009991500000000 ] - [ -0.0070141400000000, 0.0054790000000000, -0.0051008900000000 ] - [ -0.0059588300000000, 0.0042713900000000, -0.0104285400000000 ] - [ 0.0029329500000000, -0.0038492600000000, -0.0001677300000000 ] - [ -0.0074709300000000, -0.0110589000000000, 0.0087994100000000 ] - [ -0.0045342300000000, 0.0000229900000000, -0.0002189300000000 ] - [ 0.0019758600000000, -0.0029772700000000, 0.0008505700000000 ] - [ -0.0035812700000000, 0.0090773500000000, 0.0104276000000000 ] - [ 0.0148283300000000, -0.0013920400000000, 0.0019918500000000 ] - [ -0.0008752900000000, 0.0014325600000000, 0.0010113700000000 ] - [ -0.0002749800000000, 0.0005773600000000, -0.0001722600000000 ] - [ -0.0044763400000000, -0.0000941000000000, -0.0008842800000000 ] - [ -0.0016092600000000, -0.0020256700000000, -0.0000380000000000 ] - [ 0.0010748700000000, 0.0007927900000000, -0.0000419200000000 ] - [ -0.0028919900000000, -0.0016312200000000, -0.0006687400000000 ] - [ -0.0014673900000000, 0.0008170000000000, -0.0004812100000000 ] - [ -0.0022090300000000, -0.0009023300000000, -0.0007703500000000 ] - [ -0.0091072100000000, -0.0012664900000000, -0.0031705600000000 ] - [ -0.0029253200000000, 0.0008681900000000, -0.0010751900000000 ] - [ 0.0018381200000000, -0.0000527300000000, 0.0052037800000000 ] - [ -0.0014181600000000, -0.0013780800000000, 0.0026659200000000 ] - [ -0.0006391000000000, -0.0007565500000000, -0.0006750600000000 ] - [ -0.0009673800000000, 0.0005282000000000, 0.0002656200000000 ] - [ 0.0009788700000000, 0.0038390400000000, -0.0018223200000000 ] - [ -0.0011242900000000, -0.0007452900000000, 0.0001787300000000 ] - [ 0.0046420700000000, -0.0009840800000000, 0.0005286000000000 ] - [ -0.0029713400000000, 0.0013023100000000, -0.0036910100000000 ] - [ -0.0010520300000000, 0.0021379100000000, 0.0013627800000000 ] - [ -0.0024928300000000, 0.0003580200000000, 0.0000641700000000 ] - [ -0.0017555700000000, -0.0006116700000000, -0.0006737400000000 ] - [ -0.0017849800000000, -0.0009610800000000, -0.0001427500000000 ] - [ 0.0035771400000000, 0.0003183800000000, -0.0010439000000000 ] - [ -0.0007437600000000, 0.0011279600000000, -0.0005930100000000 ] - [ -0.0025661400000000, -0.0013507400000000, -0.0046429900000000 ] - [ 0.0022698900000000, -0.0014284600000000, -0.0004973900000000 ] - [ 0.0030843800000000, -0.0008570300000000, -0.0006704600000000 ] - [ 0.0019280500000000, 0.0001126000000000, -0.0003343100000000 ] - [ -0.0013193100000000, -0.0029946700000000, 0.0020556200000000 ] - [ 0.0004306800000000, -0.0023468900000000, -0.0012140400000000 ] - [ -0.0015471600000000, 0.0018310000000000, -0.0000187800000000 ] - [ -0.0038113400000000, -0.0017707200000000, 0.0011360200000000 ] - [ -0.0096822900000000, -0.0009502200000000, 0.0082305900000000 ] - [ 0.0038001900000000, 0.0004751800000000, 0.0003897800000000 ] - [ -0.0027761600000000, 0.0056479500000000, -0.0008325500000000 ] - [ -0.0063563400000000, 0.0014292400000000, -0.0025253200000000 ] - [ -0.0068987500000000, 0.0027161300000000, 0.0013366000000000 ] - [ -0.0019035000000000, -0.0053100100000000, -0.0018759700000000 ] - [ 0.0048649600000000, -0.0002705100000000, 0.0029155500000000 ] - [ 0.0026251400000000, 0.0019126700000000, -0.0003592700000000 ] - [ 0.0010556100000000, -0.0007111700000000, 0.0005097200000000 ] - [ 0.0024247800000000, 0.0000858800000000, 0.0008777300000000 ] - [ 0.0003703200000000, -0.0000593200000000, 0.0001420000000000 ] - [ 0.0004782900000000, -0.0005717600000000, 0.0000145100000000 ] - [ 0.0017578200000000, -0.0007385300000000, 0.0022626700000000 ] - [ 0.0023764000000000, -0.0004944700000000, 0.0006323300000000 ] - [ 0.0017956900000000, 0.0025746200000000, -0.0003199500000000 ] - [ 0.0022341000000000, 0.0001656000000000, 0.0007284200000000 ] - [ 0.0002409000000000, -0.0013493300000000, -0.0010632800000000 ] - [ 0.0010353200000000, 0.0005651900000000, 0.0003408600000000 ] - [ 0.0005500300000000, 0.0006266200000000, -0.0000923100000000 ] - [ 0.0015060700000000, 0.0003029300000000, 0.0001571200000000 ] - [ 0.0033433000000000, -0.0001935300000000, 0.0010267400000000 ] - [ 0.0017519800000000, -0.0008978900000000, 0.0000292500000000 ] - [ 0.0001671800000000, 0.0004043400000000, 0.0008605000000000 ] - [ 0.0014370200000000, 0.0010029200000000, 0.0017429900000000 ] - [ 0.0009397000000000, -0.0002690800000000, 0.0005097500000000 ] - [ 0.0000529800000000, -0.0005892200000000, 0.0007832700000000 ] - [ -0.0005651300000000, -0.0010808700000000, 0.0009389800000000 ] - [ -0.0005203400000000, -0.0000489800000000, -0.0000698200000000 ] - [ 0.0002194000000000, -0.0011886100000000, 0.0000756200000000 ] - [ 0.0017207200000000, -0.0021883100000000, -0.0001285600000000 ] - [ 0.0003883000000000, 0.0001637300000000, 0.0000662900000000 ] - [ 0.0014641500000000, 0.0000011500000000, -0.0008526100000000 ] - [ 0.0005813200000000, -0.0001203800000000, -0.0002949400000000 ] - [ -0.0001617600000000, 0.0007887800000000, -0.0010457200000000 ] - [ 0.0010230200000000, 0.0005640300000000, 0.0003995900000000 ] - [ 0.0020373200000000, 0.0007683000000000, 0.0007901700000000 ] - [ 0.0012255600000000, 0.0005906100000000, -0.0008309500000000 ] - [ 0.0012185800000000, -0.0002065800000000, 0.0002429600000000 ] - [ 0.0000234200000000, 0.0000663700000000, 0.0001976800000000 ] - [ 0.0002914200000000, 0.0011144800000000, 0.0007935400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0006737400000000, -0.0366547800000000, -0.0012415100000000 ] - [ -0.0002227400000000, -0.0070553200000000, -0.0003627100000000 ] - [ -0.0000601800000000, -0.0022185600000000, -0.0001041300000000 ] - [ -0.0004878000000000, -0.0028819900000000, 0.0000514800000000 ] - [ 0.0002105200000000, 0.0015588700000000, 0.0000596900000000 ] - [ -0.0002383100000000, 0.0019711200000000, -0.0000277200000000 ] - [ 0.0001829200000000, 0.0038397100000000, -0.0001268400000000 ] - [ -0.0004592500000000, 0.0038133900000000, 0.0000639900000000 ] - [ -0.0011345000000000, 0.0021128000000000, -0.0008508200000000 ] - [ -0.0011534800000000, 0.0058009700000000, -0.0094377300000000 ] - [ 0.0024347200000000, -0.0013297500000000, 0.0000382400000000 ] - [ 0.0051136200000000, -0.0066258000000000, -0.0034591100000000 ] - [ -0.0105412500000000, 0.0052640500000000, 0.0033742900000000 ] - [ -0.0004330000000000, 0.0072755700000000, 0.0012432900000000 ] - [ 0.0038966000000000, -0.0033304400000000, 0.0070110400000000 ] - [ 0.0076633600000000, -0.0036485900000000, 0.0008553000000000 ] - [ -0.0009318300000000, 0.0008237500000000, -0.0007022800000000 ] - [ -0.0003763000000000, 0.0005407000000000, 0.0001472000000000 ] - [ 0.0015175600000000, 0.0050543200000000, 0.0011518400000000 ] - [ 0.0008356400000000, 0.0012089800000000, 0.0003703500000000 ] - [ -0.0008731200000000, 0.0017152600000000, -0.0001070700000000 ] - [ -0.0014419200000000, 0.0001231300000000, 0.0002982700000000 ] - [ 0.0018182800000000, 0.0021433500000000, -0.0004290600000000 ] - [ 0.0011011000000000, 0.0029160800000000, -0.0010650600000000 ] - [ -0.0093633000000000, -0.0036953800000000, -0.0015015800000000 ] - [ -0.0047546800000000, -0.0047900200000000, -0.0090573100000000 ] - [ -0.0000261000000000, 0.0102235000000000, -0.0019051300000000 ] - [ 0.0132572300000000, 0.0078175000000000, -0.0044879500000000 ] - [ -0.0023180000000000, -0.0021920800000000, 0.0003351500000000 ] - [ 0.0010993700000000, 0.0019861700000000, 0.0011370600000000 ] - [ -0.0065800100000000, -0.0077368800000000, 0.0067411300000000 ] - [ 0.0005916800000000, 0.0069686400000000, 0.0122714400000000 ] - [ -0.0010948100000000, 0.0035861100000000, 0.0003472400000000 ] - [ -0.0013185600000000, 0.0023147300000000, 0.0001432200000000 ] - [ 0.0009000000000000, 0.0006548300000000, -0.0003660700000000 ] - [ 0.0014899600000000, 0.0020749900000000, 0.0004869400000000 ] - [ -0.0013639500000000, 0.0051937200000000, -0.0009276300000000 ] - [ 0.0013525200000000, -0.0002890500000000, 0.0010494300000000 ] - [ -0.0010946700000000, 0.0019062500000000, -0.0000274400000000 ] - [ 0.0001378300000000, 0.0002533600000000, -0.0005928100000000 ] - [ -0.0005941700000000, 0.0050076400000000, -0.0008916300000000 ] - [ 0.0008463300000000, -0.0022442500000000, 0.0008826800000000 ] - [ -0.0001673500000000, 0.0056018200000000, 0.0004628200000000 ] - [ 0.0026850500000000, 0.0034389500000000, 0.0039347100000000 ] - [ 0.0001581200000000, -0.0013669000000000, 0.0002838300000000 ] - [ 0.0002960800000000, -0.0037405500000000, -0.0007584600000000 ] - [ -0.0019718000000000, -0.0034149200000000, 0.0008376700000000 ] - [ 0.0002550100000000, -0.0031846400000000, 0.0009079800000000 ] - [ 0.0026666300000000, 0.0006308800000000, 0.0007195100000000 ] - [ 0.0002243600000000, 0.0025122200000000, -0.0029636900000000 ] - [ -0.0008186600000000, -0.0005859600000000, -0.0017962800000000 ] - [ -0.0006170400000000, -0.0039368900000000, -0.0004420300000000 ] - [ -0.0002830900000000, -0.0027577300000000, -0.0006085600000000 ] - [ 0.0009397700000000, -0.0039021300000000, 0.0006339800000000 ] - [ -0.0039596400000000, 0.0009685100000000, 0.0023070600000000 ] - [ -0.0003773700000000, -0.0009059300000000, -0.0001031700000000 ] - [ 0.0001279800000000, 0.0021234500000000, 0.0013705100000000 ] - [ 0.0017929000000000, 0.0017092500000000, 0.0004906900000000 ] - [ 0.0029488300000000, 0.0010690900000000, -0.0005231800000000 ] - [ 0.0000045200000000, 0.0020359000000000, -0.0002817800000000 ] - [ 0.0006239100000000, -0.0002536700000000, 0.0016710200000000 ] - [ 0.0015241400000000, -0.0027971000000000, -0.0009601000000000 ] - [ -0.0034687900000000, 0.0019535000000000, -0.0017937500000000 ] - [ 0.0049851200000000, 0.0033432800000000, 0.0004918000000000 ] - [ 0.0002358700000000, 0.0091826300000000, -0.0008433500000000 ] - [ -0.0017104200000000, 0.0004349700000000, -0.0018917500000000 ] - [ -0.0028132800000000, -0.0041783200000000, 0.0041289800000000 ] - [ -0.0010898100000000, 0.0053463800000000, 0.0004035500000000 ] - [ -0.0030868300000000, 0.0027727700000000, -0.0026745800000000 ] - [ 0.0041958400000000, -0.0019565700000000, -0.0049960500000000 ] - [ 0.0002024800000000, 0.0048924800000000, 0.0001502000000000 ] - [ -0.0016380400000000, 0.0016354500000000, 0.0006433200000000 ] - [ -0.0001729700000000, -0.0012037800000000, 0.0000249700000000 ] - [ -0.0001360700000000, 0.0008557200000000, 0.0001619300000000 ] - [ -0.0000766000000000, -0.0020316100000000, 0.0002426400000000 ] - [ 0.0004111800000000, -0.0009303900000000, -0.0002525400000000 ] - [ 0.0020492500000000, 0.0006982900000000, 0.0014201600000000 ] - [ -0.0003467800000000, 0.0001119800000000, -0.0000473200000000 ] - [ -0.0018272500000000, -0.0000540700000000, -0.0002343100000000 ] - [ 0.0008675200000000, 0.0006603600000000, 0.0000037300000000 ] - [ 0.0016967500000000, -0.0029083400000000, -0.0015361400000000 ] - [ 0.0000274700000000, -0.0001619300000000, 0.0001185900000000 ] - [ -0.0004943700000000, -0.0007072000000000, -0.0004043800000000 ] - [ -0.0003379000000000, -0.0002078600000000, 0.0003889100000000 ] - [ 0.0003533100000000, 0.0001574600000000, -0.0001682800000000 ] - [ 0.0006450100000000, -0.0000557800000000, 0.0000879700000000 ] - [ -0.0008916200000000, -0.0016488400000000, 0.0003760600000000 ] - [ -0.0020401700000000, 0.0012039500000000, -0.0009029600000000 ] - [ 0.0004169200000000, -0.0005906900000000, 0.0000132500000000 ] - [ 0.0006584500000000, -0.0009261500000000, 0.0006152300000000 ] - [ 0.0003555700000000, -0.0016971300000000, 0.0010447400000000 ] - [ -0.0001415900000000, -0.0037002800000000, -0.0001880300000000 ] - [ 0.0000686600000000, -0.0012480400000000, 0.0001227200000000 ] - [ 0.0018410500000000, -0.0000678200000000, -0.0001822300000000 ] - [ -0.0009154300000000, -0.0011937600000000, 0.0000922200000000 ] - [ 0.0008957600000000, -0.0004950300000000, -0.0006972100000000 ] - [ 0.0000422100000000, -0.0014479700000000, -0.0003091100000000 ] - [ -0.0021549400000000, -0.0033777500000000, 0.0003621500000000 ] - [ -0.0001853600000000, -0.0003481100000000, 0.0001214400000000 ] - [ 0.0000526400000000, -0.0003164600000000, -0.0001077400000000 ] - [ -0.0006782100000000, -0.0004174100000000, -0.0006507700000000 ] - [ 0.0005373100000000, -0.0003616600000000, 0.0002214100000000 ] - [ -0.0000213900000000, -0.0028974400000000, 0.0003468100000000 ] - [ -0.0006239300000000, -0.0008190800000000, 0.0007275500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002548500000000, 0.0364284600000000, 0.0006940800000000 ] - [ -0.0002160600000000, 0.0072606300000000, 0.0002774100000000 ] - [ 0.0005116600000000, 0.0024252100000000, 0.0001995000000000 ] - [ 0.0000181000000000, 0.0026728500000000, -0.0001478700000000 ] - [ 0.0002430500000000, -0.0017653300000000, 0.0000339300000000 ] - [ -0.0002130000000000, -0.0017637200000000, -0.0000640800000000 ] - [ 0.0002699900000000, -0.0036320400000000, 0.0002206200000000 ] - [ -0.0000015800000000, -0.0040198000000000, -0.0001608300000000 ] - [ 0.0016258000000000, -0.0017946700000000, 0.0008229200000000 ] - [ 0.0006565300000000, -0.0054812000000000, 0.0095491800000000 ] - [ -0.0021514100000000, 0.0018301500000000, 0.0005451200000000 ] - [ -0.0048208100000000, 0.0060171900000000, 0.0040375500000000 ] - [ 0.0109620900000000, -0.0055775700000000, -0.0033682500000000 ] - [ -0.0000523300000000, -0.0076219700000000, -0.0012451800000000 ] - [ -0.0041869000000000, 0.0038552900000000, -0.0076100700000000 ] - [ -0.0079419400000000, 0.0031311300000000, -0.0014393000000000 ] - [ 0.0014243300000000, -0.0004931800000000, 0.0006843400000000 ] - [ -0.0001229400000000, -0.0002228300000000, -0.0001239800000000 ] - [ -0.0012238800000000, -0.0045531600000000, -0.0005502900000000 ] - [ -0.0005539300000000, -0.0017029300000000, 0.0002181300000000 ] - [ 0.0013770000000000, -0.0020317000000000, 0.0000834600000000 ] - [ 0.0009421100000000, -0.0004502500000000, -0.0002773000000000 ] - [ -0.0020937400000000, -0.0016495400000000, -0.0001610600000000 ] - [ -0.0013900800000000, -0.0034124800000000, 0.0004796300000000 ] - [ 0.0098191200000000, 0.0040803100000000, 0.0013658700000000 ] - [ 0.0051987900000000, 0.0043968800000000, 0.0089083700000000 ] - [ 0.0000013300000000, -0.0093130500000000, 0.0011153800000000 ] - [ -0.0133047300000000, -0.0069657400000000, 0.0052817100000000 ] - [ 0.0018609700000000, 0.0018212800000000, -0.0002006300000000 ] - [ -0.0010651300000000, -0.0028478600000000, -0.0003836200000000 ] - [ 0.0061320400000000, 0.0082465400000000, -0.0066096800000000 ] - [ -0.0006281300000000, -0.0078277700000000, -0.0129257500000000 ] - [ 0.0015462700000000, -0.0032189300000000, -0.0004836500000000 ] - [ 0.0017753800000000, -0.0026679800000000, -0.0002787600000000 ] - [ -0.0009434600000000, 0.0002163700000000, -0.0003928900000000 ] - [ -0.0014428200000000, -0.0012157200000000, 0.0002720400000000 ] - [ 0.0009268700000000, -0.0055583800000000, 0.0010798700000000 ] - [ -0.0013180900000000, -0.0005851300000000, -0.0002885400000000 ] - [ 0.0006427100000000, -0.0015503900000000, 0.0001618600000000 ] - [ -0.0001803300000000, -0.0011155800000000, -0.0001651600000000 ] - [ -0.0005218400000000, -0.0056350100000000, 0.0008013700000000 ] - [ -0.0018230400000000, 0.0030595000000000, -0.0011399700000000 ] - [ 0.0001451400000000, -0.0055238100000000, 0.0000834600000000 ] - [ -0.0031223200000000, -0.0032320000000000, -0.0040768600000000 ] - [ -0.0004799100000000, 0.0012834300000000, -0.0004145000000000 ] - [ 0.0001888300000000, 0.0029471100000000, 0.0007245000000000 ] - [ 0.0019714300000000, 0.0038330500000000, -0.0013635200000000 ] - [ 0.0000642600000000, 0.0032827600000000, -0.0007797100000000 ] - [ -0.0020705900000000, -0.0011236800000000, -0.0021627700000000 ] - [ 0.0002631700000000, -0.0017116300000000, 0.0029105000000000 ] - [ 0.0008154700000000, 0.0001595100000000, 0.0012774700000000 ] - [ 0.0006246100000000, 0.0035241000000000, 0.0009527200000000 ] - [ 0.0012708200000000, 0.0019397800000000, 0.0008816900000000 ] - [ -0.0003823000000000, 0.0032660500000000, -0.0004316300000000 ] - [ 0.0042425000000000, -0.0016703600000000, -0.0009935200000000 ] - [ -0.0001105000000000, 0.0016826900000000, 0.0001331100000000 ] - [ 0.0001925000000000, -0.0022341200000000, -0.0012551300000000 ] - [ -0.0023740900000000, -0.0012367800000000, 0.0009537300000000 ] - [ -0.0035400300000000, -0.0015608900000000, 0.0019652300000000 ] - [ -0.0000049200000000, -0.0019616000000000, -0.0002798300000000 ] - [ -0.0011772100000000, -0.0003671200000000, -0.0018792200000000 ] - [ -0.0020753500000000, 0.0034261400000000, 0.0007426900000000 ] - [ 0.0028620100000000, -0.0028533900000000, 0.0018121600000000 ] - [ -0.0043416500000000, -0.0029549900000000, -0.0018396800000000 ] - [ -0.0002266400000000, -0.0092720800000000, 0.0002657900000000 ] - [ 0.0014320300000000, -0.0011357400000000, 0.0005774500000000 ] - [ 0.0028169400000000, 0.0046794900000000, -0.0036035400000000 ] - [ 0.0019562700000000, -0.0047132700000000, 0.0000347000000000 ] - [ 0.0028639300000000, -0.0019645500000000, 0.0014570900000000 ] - [ -0.0036391900000000, 0.0024845400000000, 0.0052088800000000 ] - [ -0.0001884400000000, -0.0049703200000000, 0.0004243600000000 ] - [ 0.0019264300000000, -0.0009192400000000, 0.0006704800000000 ] - [ -0.0008113400000000, 0.0003850400000000, -0.0002893000000000 ] - [ -0.0008422100000000, -0.0000394000000000, -0.0004263900000000 ] - [ 0.0000765100000000, 0.0021046600000000, 0.0003174900000000 ] - [ -0.0007375200000000, 0.0010137600000000, 0.0001209300000000 ] - [ -0.0023706200000000, -0.0007862200000000, -0.0015515500000000 ] - [ 0.0008356800000000, -0.0008947600000000, 0.0000134800000000 ] - [ 0.0018169900000000, 0.0004832900000000, -0.0002921100000000 ] - [ -0.0005434300000000, -0.0005729300000000, 0.0001296700000000 ] - [ -0.0011073200000000, 0.0024115700000000, 0.0000939000000000 ] - [ 0.0004616200000000, 0.0009410200000000, -0.0001529600000000 ] - [ 0.0004852400000000, 0.0002939600000000, -0.0001184300000000 ] - [ 0.0003454600000000, -0.0002170500000000, 0.0001328700000000 ] - [ 0.0006328300000000, -0.0009715700000000, 0.0004345600000000 ] - [ -0.0000870800000000, -0.0005696600000000, 0.0001270200000000 ] - [ 0.0011630400000000, 0.0009542100000000, 0.0009385200000000 ] - [ 0.0015522200000000, -0.0004212000000000, 0.0009359200000000 ] - [ -0.0000928100000000, 0.0005073800000000, 0.0001200400000000 ] - [ -0.0012503100000000, 0.0014243600000000, 0.0008308600000000 ] - [ -0.0009596900000000, 0.0011975800000000, 0.0003977900000000 ] - [ 0.0001390100000000, 0.0037751700000000, -0.0003771900000000 ] - [ -0.0006283400000000, 0.0006107000000000, -0.0003347600000000 ] - [ -0.0024028200000000, 0.0006892900000000, -0.0000337100000000 ] - [ 0.0004234100000000, 0.0004151900000000, -0.0000582200000000 ] - [ -0.0002971100000000, 0.0009931400000000, -0.0007484600000000 ] - [ -0.0000436800000000, 0.0013744700000000, -0.0002509800000000 ] - [ 0.0018695200000000, 0.0026800900000000, -0.0016727900000000 ] - [ 0.0001930500000000, 0.0007654700000000, 0.0004028300000000 ] - [ 0.0009293600000000, 0.0011364000000000, 0.0003715200000000 ] - [ 0.0004028300000000, 0.0011131200000000, -0.0006666300000000 ] - [ 0.0000233400000000, 0.0009957100000000, -0.0000106800000000 ] - [ 0.0000253900000000, 0.0028232600000000, 0.0002124400000000 ] - [ 0.0009028100000000, 0.0015129800000000, 0.0005927000000000 ]- atom: 1 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ 0.0299100400000000, -0.0011007000000000, -0.0628426200000000 ] - [ -0.0046405400000000, -0.0002103400000000, 0.0118864000000000 ] - [ 0.0008007600000000, 0.0001985000000000, 0.0009499600000000 ] - [ -0.0021637500000000, -0.0002500600000000, -0.0019189900000000 ] - [ 0.0000433600000000, -0.0000876900000000, -0.0002870400000000 ] - [ -0.0002732100000000, 0.0001245200000000, 0.0004310600000000 ] - [ 0.0000713200000000, 0.0002651000000000, 0.0015074700000000 ] - [ 0.0004137900000000, -0.0002577500000000, -0.0009704400000000 ] - [ 0.0008254400000000, -0.0006626600000000, 0.0011784900000000 ] - [ 0.0014706900000000, -0.0078009700000000, 0.0117749600000000 ] - [ -0.0013048700000000, 0.0001744800000000, 0.0000395500000000 ] - [ -0.0068926600000000, -0.0108832200000000, 0.0122663100000000 ] - [ -0.0071070400000000, 0.0042409700000000, -0.0063877100000000 ] - [ 0.0007444000000000, 0.0053282300000000, -0.0009816100000000 ] - [ 0.0037484900000000, 0.0036158200000000, -0.0010260300000000 ] - [ 0.0061894100000000, 0.0005742600000000, -0.0001462800000000 ] - [ -0.0019691700000000, 0.0005450300000000, 0.0026914100000000 ] - [ -0.0003716100000000, 0.0003749000000000, 0.0003178400000000 ] - [ 0.0006692600000000, 0.0021594400000000, -0.0020282500000000 ] - [ 0.0003686500000000, -0.0001929300000000, 0.0004064900000000 ] - [ 0.0003996300000000, -0.0008824500000000, -0.0008181800000000 ] - [ 0.0000957700000000, -0.0003112300000000, -0.0007272000000000 ] - [ -0.0013187100000000, 0.0000574600000000, -0.0004865400000000 ] - [ -0.0006773300000000, -0.0011209900000000, 0.0008046600000000 ] - [ 0.0081912100000000, -0.0005946300000000, -0.0001945700000000 ] - [ 0.0051529800000000, -0.0046062600000000, -0.0002617500000000 ] - [ 0.0010672200000000, -0.0060458400000000, -0.0014582000000000 ] - [ -0.0096740700000000, -0.0053057700000000, -0.0076416800000000 ] - [ -0.0018349000000000, -0.0000658800000000, -0.0001832400000000 ] - [ 0.0007743800000000, 0.0007394700000000, 0.0015566600000000 ] - [ -0.0103641500000000, 0.0139526700000000, 0.0155367800000000 ] - [ 0.0026538600000000, 0.0105695900000000, 0.0142518000000000 ] - [ -0.0003632300000000, 0.0009549000000000, 0.0008195000000000 ] - [ -0.0011072300000000, 0.0002861400000000, -0.0002583400000000 ] - [ 0.0000940200000000, 0.0005949300000000, -0.0012164100000000 ] - [ 0.0003999800000000, 0.0009984400000000, -0.0005173000000000 ] - [ 0.0001447300000000, -0.0016616100000000, -0.0019145800000000 ] - [ -0.0018600000000000, -0.0007518600000000, 0.0030209800000000 ] - [ 0.0000713300000000, 0.0000468700000000, 0.0001760600000000 ] - [ -0.0001979000000000, -0.0006934400000000, -0.0000378000000000 ] - [ -0.0013374700000000, -0.0012727800000000, 0.0023959300000000 ] - [ -0.0015250300000000, 0.0018150800000000, -0.0007715700000000 ] - [ -0.0038396900000000, 0.0005431600000000, -0.0027150400000000 ] - [ -0.0014014100000000, 0.0011829600000000, 0.0062219600000000 ] - [ -0.0000061100000000, -0.0000814400000000, -0.0010084100000000 ] - [ -0.0001376300000000, 0.0004947300000000, 0.0022807800000000 ] - [ 0.0012957700000000, 0.0020390100000000, 0.0006380400000000 ] - [ -0.0002391400000000, -0.0006580200000000, 0.0019526700000000 ] - [ -0.0007126800000000, 0.0003055800000000, -0.0003603400000000 ] - [ -0.0000412500000000, 0.0018607100000000, -0.0091946800000000 ] - [ -0.0006575800000000, -0.0014211200000000, -0.0011398600000000 ] - [ -0.0007057100000000, -0.0034908700000000, -0.0007182800000000 ] - [ -0.0003671500000000, -0.0016152900000000, -0.0003382000000000 ] - [ -0.0001948100000000, 0.0019868800000000, -0.0007440700000000 ] - [ 0.0031000900000000, -0.0001028600000000, 0.0011663900000000 ] - [ -0.0001915200000000, 0.0003307900000000, -0.0010603700000000 ] - [ 0.0000697200000000, -0.0019868700000000, -0.0095045000000000 ] - [ 0.0045265300000000, -0.0020227700000000, -0.0014444300000000 ] - [ 0.0023538500000000, -0.0004400000000000, 0.0009771200000000 ] - [ 0.0005348900000000, 0.0000468500000000, -0.0005033900000000 ] - [ -0.0008468900000000, 0.0008258900000000, -0.0009035400000000 ] - [ 0.0007442100000000, -0.0010646400000000, 0.0006197400000000 ] - [ -0.0007698000000000, -0.0012584000000000, 0.0072288900000000 ] - [ -0.0040596400000000, 0.0008871000000000, 0.0015067300000000 ] - [ -0.0101789100000000, -0.0015601000000000, 0.0150409200000000 ] - [ -0.0008288600000000, -0.0007715500000000, -0.0003026300000000 ] - [ 0.0005114300000000, 0.0081910600000000, 0.0004621300000000 ] - [ 0.0019447200000000, 0.0014511200000000, 0.0040471000000000 ] - [ -0.0031528800000000, -0.0011183400000000, 0.0006949900000000 ] - [ 0.0018039000000000, -0.0076464800000000, -0.0006102000000000 ] - [ -0.0025001700000000, -0.0002080100000000, 0.0017610800000000 ] - [ 0.0037654700000000, 0.0021691900000000, -0.0011929100000000 ] - [ -0.0004856900000000, -0.0002197800000000, -0.0000846300000000 ] - [ 0.0001820500000000, 0.0004086800000000, -0.0002841500000000 ] - [ 0.0005164600000000, -0.0000215800000000, 0.0001513500000000 ] - [ 0.0001071800000000, 0.0000947900000000, 0.0005626600000000 ] - [ -0.0013029900000000, 0.0002174900000000, -0.0024278500000000 ] - [ 0.0005997500000000, -0.0004047700000000, 0.0007336900000000 ] - [ -0.0010249500000000, -0.0003639000000000, 0.0008044200000000 ] - [ 0.0005421500000000, 0.0000407600000000, 0.0008559200000000 ] - [ 0.0012454100000000, -0.0017772600000000, -0.0012771500000000 ] - [ 0.0002407300000000, 0.0004521700000000, -0.0003082200000000 ] - [ 0.0004491400000000, 0.0001298100000000, -0.0008467700000000 ] - [ 0.0002462300000000, -0.0000019700000000, 0.0000168500000000 ] - [ 0.0009779300000000, -0.0004141600000000, -0.0000302100000000 ] - [ 0.0005952800000000, -0.0005601100000000, -0.0001978900000000 ] - [ -0.0003446600000000, -0.0008017900000000, 0.0010541900000000 ] - [ -0.0011719400000000, 0.0001144600000000, -0.0021698600000000 ] - [ 0.0001337700000000, -0.0000791800000000, -0.0002044300000000 ] - [ -0.0007043600000000, 0.0004923900000000, 0.0007625400000000 ] - [ -0.0005721100000000, 0.0001125100000000, 0.0010647600000000 ] - [ 0.0000171400000000, -0.0001385500000000, 0.0001456800000000 ] - [ 0.0002409400000000, -0.0006591200000000, -0.0006540300000000 ] - [ -0.0016502700000000, 0.0012237400000000, 0.0013923800000000 ] - [ -0.0000225100000000, -0.0004829400000000, 0.0007044700000000 ] - [ 0.0005816900000000, 0.0001408300000000, -0.0008654000000000 ] - [ -0.0000866500000000, -0.0000105300000000, -0.0002472900000000 ] - [ 0.0010358100000000, 0.0014073900000000, -0.0014382300000000 ] - [ 0.0000053700000000, 0.0000655700000000, 0.0004456400000000 ] - [ 0.0004425200000000, 0.0002530500000000, 0.0001563700000000 ] - [ 0.0001742400000000, 0.0004980800000000, -0.0008153700000000 ] - [ 0.0002147500000000, 0.0004430100000000, 0.0002692500000000 ] - [ -0.0000356400000000, 0.0000198900000000, 0.0001827400000000 ] - [ -0.0002833500000000, 0.0000949600000000, 0.0007549000000000 ]- atom: 1 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ -0.0301644400000000, 0.0008790800000000, 0.0633790300000000 ] - [ 0.0041148200000000, 0.0004166600000000, -0.0119680300000000 ] - [ -0.0003433500000000, 0.0000094100000000, -0.0008552600000000 ] - [ 0.0017209300000000, 0.0000434600000000, 0.0018376200000000 ] - [ 0.0004133200000000, -0.0001197400000000, 0.0003826400000000 ] - [ -0.0001768200000000, 0.0000839700000000, -0.0005260100000000 ] - [ 0.0003782600000000, -0.0000584200000000, -0.0014141600000000 ] - [ -0.0008719600000000, 0.0000507800000000, 0.0008780000000000 ] - [ -0.0003320800000000, 0.0009851100000000, -0.0011996200000000 ] - [ -0.0019548000000000, 0.0080318600000000, -0.0117470400000000 ] - [ 0.0015955600000000, 0.0003222800000000, 0.0005462900000000 ] - [ 0.0072698300000000, 0.0105093400000000, -0.0117443600000000 ] - [ 0.0076107500000000, -0.0045725400000000, 0.0062958000000000 ] - [ -0.0012527600000000, -0.0056689800000000, 0.0010067600000000 ] - [ -0.0040382600000000, -0.0031350600000000, 0.0005067000000000 ] - [ -0.0064773900000000, -0.0010728900000000, -0.0004509800000000 ] - [ 0.0024878500000000, -0.0002294500000000, -0.0027239300000000 ] - [ -0.0001238200000000, -0.0000515000000000, -0.0002958700000000 ] - [ -0.0003827600000000, -0.0016636900000000, 0.0026122400000000 ] - [ -0.0000827900000000, -0.0003032300000000, 0.0001826500000000 ] - [ 0.0001012000000000, 0.0005608800000000, 0.0007994200000000 ] - [ -0.0005809300000000, -0.0000120500000000, 0.0007496300000000 ] - [ 0.0010362800000000, 0.0004419700000000, -0.0000993000000000 ] - [ 0.0003961800000000, 0.0006268000000000, -0.0013978100000000 ] - [ -0.0077521900000000, 0.0009523000000000, 0.0000499400000000 ] - [ -0.0047138900000000, 0.0042811800000000, 0.0002212400000000 ] - [ -0.0011195800000000, 0.0069274800000000, 0.0007016300000000 ] - [ 0.0097209100000000, 0.0061898800000000, 0.0083047100000000 ] - [ 0.0013901400000000, -0.0002899700000000, 0.0003165300000000 ] - [ -0.0007393400000000, -0.0016105700000000, -0.0007950400000000 ] - [ 0.0100397000000000, -0.0137570700000000, -0.0154924600000000 ] - [ -0.0026728000000000, -0.0113288900000000, -0.0150003200000000 ] - [ 0.0008115000000000, -0.0006064200000000, -0.0009589400000000 ] - [ 0.0015549300000000, -0.0006435000000000, 0.0001275700000000 ] - [ -0.0001226200000000, 0.0002709500000000, 0.0004587000000000 ] - [ -0.0003519400000000, -0.0001362400000000, 0.0012839000000000 ] - [ -0.0005864700000000, 0.0013108400000000, 0.0020458100000000 ] - [ 0.0019202600000000, -0.0001061700000000, -0.0022726000000000 ] - [ -0.0005131400000000, 0.0003038300000000, -0.0000415400000000 ] - [ 0.0001537900000000, -0.0001700100000000, -0.0007256400000000 ] - [ 0.0002101100000000, 0.0006876200000000, -0.0024022900000000 ] - [ 0.0005501700000000, -0.0010008300000000, 0.0005077700000000 ] - [ 0.0038790700000000, -0.0004778700000000, 0.0032441600000000 ] - [ 0.0010411300000000, -0.0010661600000000, -0.0063891000000000 ] - [ -0.0003153400000000, -0.0000029200000000, 0.0008799900000000 ] - [ 0.0006306500000000, -0.0012776100000000, -0.0023189000000000 ] - [ -0.0013024100000000, -0.0016264800000000, -0.0011509500000000 ] - [ 0.0005676200000000, 0.0007428900000000, -0.0018213000000000 ] - [ 0.0012984100000000, -0.0008064700000000, -0.0010988100000000 ] - [ 0.0005202900000000, -0.0011132500000000, 0.0091829300000000 ] - [ 0.0006630500000000, 0.0010056000000000, 0.0006066900000000 ] - [ 0.0007085300000000, 0.0030625600000000, 0.0012477800000000 ] - [ 0.0013541600000000, 0.0007998300000000, 0.0006032000000000 ] - [ 0.0007520000000000, -0.0026138100000000, 0.0009616800000000 ] - [ -0.0028192000000000, -0.0005881300000000, 0.0001695400000000 ] - [ -0.0002953800000000, 0.0004495700000000, 0.0010975400000000 ] - [ 0.0002424500000000, 0.0019341900000000, 0.0096546100000000 ] - [ -0.0051558000000000, 0.0025373900000000, 0.0028999900000000 ] - [ -0.0029491300000000, -0.0000620200000000, 0.0004810700000000 ] - [ -0.0005354500000000, 0.0000277600000000, -0.0000580600000000 ] - [ 0.0003008700000000, -0.0014614100000000, 0.0006772700000000 ] - [ -0.0013040300000000, 0.0017048500000000, -0.0008256800000000 ] - [ 0.0002428600000000, 0.0004352200000000, -0.0072008100000000 ] - [ 0.0047146000000000, -0.0004786300000000, -0.0028354600000000 ] - [ 0.0108954300000000, 0.0015059200000000, -0.0165413400000000 ] - [ 0.0005409100000000, 0.0000753900000000, -0.0010235500000000 ] - [ -0.0004765100000000, -0.0077988100000000, 0.0000015100000000 ] - [ -0.0010906700000000, -0.0008566000000000, -0.0035202800000000 ] - [ 0.0029317200000000, 0.0019079500000000, -0.0018914500000000 ] - [ -0.0012178600000000, 0.0083170400000000, 0.0007609500000000 ] - [ 0.0025073800000000, 0.0001320300000000, -0.0011900500000000 ] - [ -0.0035166200000000, -0.0014871100000000, 0.0025151300000000 ] - [ -0.0004994200000000, -0.0005992500000000, -0.0001799200000000 ] - [ -0.0011769800000000, 0.0004082200000000, 0.0000163700000000 ] - [ -0.0005178100000000, 0.0000973600000000, 0.0004105400000000 ] - [ -0.0004335800000000, -0.0000094600000000, -0.0006994000000000 ] - [ 0.0009792900000000, -0.0003012700000000, 0.0023044700000000 ] - [ -0.0001145800000000, -0.0003752000000000, -0.0007655500000000 ] - [ 0.0010181700000000, 0.0007864800000000, -0.0013282100000000 ] - [ -0.0002223100000000, 0.0000431800000000, -0.0007217400000000 ] - [ -0.0006458600000000, 0.0012838000000000, -0.0001682400000000 ] - [ 0.0002457800000000, 0.0003279000000000, 0.0002749800000000 ] - [ -0.0004599400000000, -0.0005569300000000, 0.0003240600000000 ] - [ -0.0002410800000000, -0.0004203600000000, 0.0005067100000000 ] - [ -0.0000061500000000, -0.0004023500000000, 0.0002938800000000 ] - [ -0.0000368800000000, -0.0000706000000000, 0.0004100200000000 ] - [ 0.0006196600000000, 0.0001060300000000, 0.0002634100000000 ] - [ 0.0006807900000000, 0.0006654000000000, 0.0022112000000000 ] - [ 0.0001881300000000, -0.0000050200000000, 0.0003368700000000 ] - [ 0.0001078300000000, 0.0000059500000000, 0.0006810900000000 ] - [ -0.0000292300000000, -0.0006113000000000, 0.0003802700000000 ] - [ -0.0000173800000000, 0.0002126700000000, -0.0007073600000000 ] - [ -0.0008047700000000, 0.0000303200000000, 0.0004436200000000 ] - [ 0.0010912400000000, -0.0005925300000000, -0.0016082200000000 ] - [ -0.0004683200000000, -0.0002974000000000, -0.0006749900000000 ] - [ 0.0000139900000000, 0.0003566100000000, -0.0005791000000000 ] - [ 0.0000840400000000, -0.0000621500000000, -0.0003140200000000 ] - [ -0.0013143000000000, -0.0021079400000000, 0.0001231600000000 ] - [ -0.0000022700000000, 0.0003564200000000, 0.0000773800000000 ] - [ 0.0005387800000000, 0.0005656000000000, 0.0001073300000000 ] - [ -0.0004533400000000, 0.0001989300000000, -0.0005010900000000 ] - [ 0.0003414700000000, 0.0001901000000000, -0.0000587100000000 ] - [ 0.0000360900000000, -0.0000951900000000, 0.0003808300000000 ] - [ 0.0005638600000000, 0.0006026200000000, 0.0005587200000000 ]- atom: 9 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ -0.0014401700000000, -0.0014854300000000, 0.0003108300000000 ] - [ -0.0029378700000000, -0.0000873400000000, 0.0004497700000000 ] - [ 0.0016481900000000, 0.0012254600000000, 0.0004765800000000 ] - [ 0.0015539500000000, 0.0000211800000000, 0.0001725100000000 ] - [ 0.0027763800000000, -0.0012772800000000, -0.0017344700000000 ] - [ 0.0036953100000000, -0.0010823100000000, 0.0010609200000000 ] - [ 0.0059710200000000, 0.0109050600000000, -0.0063384400000000 ] - [ -0.0114821200000000, 0.0007711000000000, -0.0005198700000000 ] - [ -0.2511470400000000, -0.0315048100000000, 0.0206304300000000 ] - [ -0.0005444800000000, 0.0009105100000000, -0.0003418400000000 ] - [ -0.0005537800000000, 0.0007966400000000, 0.0003948400000000 ] - [ 0.0042171900000000, -0.0050686400000000, -0.0013296900000000 ] - [ -0.0029879200000000, -0.0010108500000000, -0.0023955300000000 ] - [ -0.0002465600000000, 0.0009722500000000, 0.0002388500000000 ] - [ -0.0011403000000000, 0.0010625700000000, -0.0007702300000000 ] - [ 0.0020754800000000, -0.0006113000000000, 0.0003252000000000 ] - [ 0.0015731500000000, 0.0003116000000000, 0.0001693900000000 ] - [ 0.0021357700000000, 0.0008083000000000, 0.0095768900000000 ] - [ 0.0031491500000000, 0.0011787600000000, 0.0034898900000000 ] - [ -0.0002914000000000, -0.0058190000000000, 0.0010167000000000 ] - [ 0.0018202700000000, -0.0001579800000000, 0.0003779500000000 ] - [ 0.0030052200000000, 0.0050844600000000, -0.0006718800000000 ] - [ 0.0067300200000000, 0.0005810100000000, 0.0001466800000000 ] - [ -0.0020206700000000, 0.0004499700000000, -0.0005933900000000 ] - [ 0.0013104300000000, -0.0000037100000000, 0.0002557300000000 ] - [ -0.0012276800000000, 0.0121851800000000, -0.0048807200000000 ] - [ 0.0255670500000000, -0.0032658000000000, 0.0182006600000000 ] - [ -0.0011991800000000, 0.0008241100000000, -0.0000826900000000 ] - [ -0.0020028000000000, 0.0019562100000000, 0.0010173800000000 ] - [ -0.0048356500000000, -0.0002686100000000, 0.0009329400000000 ] - [ 0.0006308900000000, -0.0008420900000000, -0.0003000800000000 ] - [ 0.0006472100000000, -0.0035348400000000, -0.0036485200000000 ] - [ -0.0051952100000000, -0.0011997400000000, -0.0038061200000000 ] - [ 0.0028459800000000, 0.0005323200000000, 0.0003694500000000 ] - [ 0.0007409300000000, -0.0004812700000000, -0.0003439000000000 ] - [ 0.0044766300000000, 0.0005638900000000, 0.0017795100000000 ] - [ 0.0014224100000000, 0.0020386500000000, -0.0003142200000000 ] - [ 0.0042969300000000, -0.0004136300000000, 0.0007631100000000 ] - [ 0.0346700500000000, -0.0076050700000000, -0.0061526500000000 ] - [ -0.0000211700000000, -0.0011694300000000, 0.0011138200000000 ] - [ 0.0015046300000000, 0.0005544600000000, 0.0014371500000000 ] - [ 0.0890582200000000, 0.0315528000000000, 0.0505008500000000 ] - [ 0.0004834400000000, -0.0018532900000000, 0.0001083700000000 ] - [ 0.0020101900000000, -0.0004576000000000, 0.0026752400000000 ] - [ 0.0247788200000000, 0.0130172800000000, -0.0272786600000000 ] - [ -0.0025633200000000, -0.0020728800000000, -0.0096258600000000 ] - [ 0.0005943800000000, -0.0002747900000000, -0.0000988900000000 ] - [ 0.0004394600000000, -0.0005658900000000, 0.0000805800000000 ] - [ 0.0011914700000000, -0.0033883400000000, -0.0005375900000000 ] - [ -0.0007431400000000, 0.0028900000000000, 0.0015957200000000 ] - [ 0.0011156200000000, -0.0005626300000000, -0.0005404600000000 ] - [ -0.0010663300000000, 0.0007890700000000, 0.0010991800000000 ] - [ 0.0026240400000000, -0.0025190700000000, 0.0001799800000000 ] - [ 0.0000545000000000, -0.0015391000000000, 0.0003812400000000 ] - [ 0.0010348600000000, -0.0006627000000000, 0.0006502600000000 ] - [ 0.0017229600000000, -0.0004944700000000, 0.0000149600000000 ] - [ 0.0003446300000000, 0.0000852400000000, 0.0004127900000000 ] - [ -0.0013658300000000, 0.0004832300000000, 0.0007667800000000 ] - [ 0.0016122600000000, -0.0003388000000000, 0.0005590500000000 ] - [ 0.0001816100000000, -0.0010994400000000, -0.0003264500000000 ] - [ 0.0198793900000000, 0.0137328800000000, -0.0006122400000000 ] - [ 0.0011799800000000, 0.0009327600000000, 0.0034150400000000 ] - [ 0.0004436500000000, -0.0005624900000000, 0.0006124400000000 ] - [ -0.0002607100000000, 0.0001723400000000, -0.0007044600000000 ] - [ -0.0002029200000000, 0.0021546200000000, -0.0002039500000000 ] - [ 0.0000295300000000, -0.0004523900000000, -0.0006042400000000 ] - [ -0.0048951800000000, 0.0071494800000000, -0.0012785100000000 ] - [ 0.0013561300000000, 0.0003299100000000, 0.0003270600000000 ] - [ -0.0014227800000000, 0.0013219200000000, -0.0004502000000000 ] - [ 0.0002687100000000, 0.0002365400000000, 0.0000531600000000 ] - [ -0.0007801100000000, 0.0002211100000000, 0.0002467000000000 ] - [ -0.0030410100000000, 0.0007347700000000, 0.0009613800000000 ] - [ -0.0015276800000000, 0.0000339700000000, -0.0006605700000000 ] - [ -0.0015014800000000, 0.0004469600000000, -0.0004179100000000 ] - [ -0.0023525600000000, -0.0007234400000000, 0.0005874300000000 ] - [ -0.0012944100000000, 0.0000726100000000, -0.0007349300000000 ] - [ -0.0008419200000000, -0.0001284300000000, -0.0003999800000000 ] - [ 0.0000255400000000, -0.0002963300000000, 0.0000586700000000 ] - [ -0.0014437800000000, 0.0001246500000000, -0.0006062400000000 ] - [ -0.0004196900000000, -0.0012767000000000, 0.0005007000000000 ] - [ -0.0012042700000000, -0.0012878400000000, -0.0012286800000000 ] - [ -0.0000884200000000, 0.0017471000000000, -0.0014498100000000 ] - [ -0.0027301400000000, 0.0001249800000000, 0.0000812900000000 ] - [ 0.0000760100000000, -0.0000552000000000, -0.0000118600000000 ] - [ -0.0022779900000000, -0.0012890900000000, -0.0008518400000000 ] - [ -0.0000833600000000, -0.0023306900000000, -0.0023776000000000 ] - [ -0.0032456200000000, -0.0003479200000000, -0.0001190100000000 ] - [ -0.0016478900000000, 0.0004573700000000, -0.0004219200000000 ] - [ -0.0078403300000000, 0.0007874000000000, -0.0061624900000000 ] - [ 0.0864945700000000, -0.0369724200000000, -0.0414555400000000 ] - [ -0.0019556800000000, -0.0005980900000000, 0.0005558500000000 ] - [ -0.0013098300000000, -0.0015527300000000, 0.0002861700000000 ] - [ -0.0012208900000000, -0.0005732300000000, 0.0000521700000000 ] - [ -0.0008205400000000, 0.0003782600000000, -0.0001440100000000 ] - [ -0.0029431700000000, -0.0004933500000000, -0.0014074500000000 ] - [ 0.0056192400000000, 0.0012728300000000, -0.0012030500000000 ] - [ -0.0053141700000000, 0.0066679300000000, 0.0018212300000000 ] - [ -0.0097202100000000, -0.0015041000000000, -0.0010168800000000 ] - [ -0.0004766600000000, 0.0018988000000000, 0.0007119700000000 ] - [ -0.0021445800000000, 0.0002921700000000, -0.0023680400000000 ] - [ 0.0008421200000000, 0.0005751600000000, -0.0007590700000000 ] - [ -0.0062391500000000, -0.0032502400000000, 0.0034527800000000 ] - [ 0.0012732900000000, -0.0010595900000000, 0.0022573200000000 ] - [ 0.0030609100000000, 0.0030545700000000, 0.0005690700000000 ]- atom: 9 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ 0.0018800200000000, 0.0012733700000000, -0.0002186200000000 ] - [ 0.0024665300000000, 0.0002955700000000, -0.0005387200000000 ] - [ -0.0011919200000000, -0.0010250700000000, -0.0003802500000000 ] - [ -0.0020047600000000, -0.0002333000000000, -0.0002657200000000 ] - [ -0.0023131200000000, 0.0010766000000000, 0.0018247300000000 ] - [ -0.0041541700000000, 0.0013029900000000, -0.0011566000000000 ] - [ -0.0054961600000000, -0.0106086700000000, 0.0064125000000000 ] - [ 0.0110136700000000, -0.0010157300000000, 0.0003899100000000 ] - [ 0.2516934800000000, 0.0260125800000000, -0.0275908300000000 ] - [ 0.0000390700000000, -0.0005886500000000, 0.0003616200000000 ] - [ 0.0008441600000000, -0.0003023800000000, 0.0001912100000000 ] - [ -0.0039167900000000, 0.0045448400000000, 0.0019217600000000 ] - [ 0.0034803900000000, 0.0007024000000000, 0.0023570200000000 ] - [ -0.0002613600000000, -0.0012985500000000, -0.0002170000000000 ] - [ 0.0008609300000000, -0.0005583500000000, 0.0001796100000000 ] - [ -0.0023565000000000, 0.0001098600000000, -0.0009114000000000 ] - [ -0.0010714100000000, 0.0000104300000000, -0.0001901800000000 ] - [ -0.0026447100000000, -0.0004880800000000, -0.0096206500000000 ] - [ -0.0028674900000000, -0.0006720600000000, -0.0029144500000000 ] - [ 0.0005806000000000, 0.0053157600000000, -0.0004223500000000 ] - [ -0.0013192800000000, -0.0001652500000000, -0.0004000100000000 ] - [ -0.0035052300000000, -0.0054122100000000, 0.0007006300000000 ] - [ -0.0070061800000000, -0.0000792500000000, -0.0007343100000000 ] - [ 0.0017428200000000, -0.0009637300000000, 0.0000049800000000 ] - [ -0.0008651100000000, 0.0003565100000000, -0.0003897700000000 ] - [ 0.0017641900000000, -0.0125383300000000, 0.0047734700000000 ] - [ -0.0255069200000000, 0.0042594100000000, -0.0187849000000000 ] - [ 0.0012428400000000, 0.0000359500000000, 0.0008409700000000 ] - [ 0.0015870300000000, -0.0023243900000000, -0.0008907200000000 ] - [ 0.0048764900000000, -0.0006047300000000, -0.0001737500000000 ] - [ -0.0010819200000000, 0.0011890500000000, 0.0004330300000000 ] - [ -0.0006902500000000, 0.0026583500000000, 0.0028518800000000 ] - [ 0.0056903100000000, 0.0015521500000000, 0.0036970800000000 ] - [ -0.0023996700000000, -0.0008860400000000, -0.0005024100000000 ] - [ -0.0007788000000000, 0.0013438700000000, -0.0004153100000000 ] - [ -0.0044355000000000, 0.0003014300000000, -0.0010217500000000 ] - [ -0.0018724400000000, -0.0023925300000000, 0.0004387200000000 ] - [ -0.0042437100000000, -0.0004554200000000, -0.0000030800000000 ] - [ -0.0352601900000000, 0.0081265900000000, 0.0065159900000000 ] - [ -0.0000162900000000, 0.0003023300000000, -0.0018758900000000 ] - [ -0.0024711700000000, -0.0013692300000000, -0.0016862700000000 ] - [ -0.0862768800000000, -0.0285509100000000, -0.0475667500000000 ] - [ -0.0004888000000000, 0.0018856900000000, 0.0004551400000000 ] - [ -0.0023389300000000, 0.0005265700000000, -0.0027711500000000 ] - [ -0.0254691900000000, -0.0132140400000000, 0.0275236300000000 ] - [ 0.0030650900000000, 0.0012755400000000, 0.0096275500000000 ] - [ -0.0006001800000000, 0.0007048300000000, -0.0004244400000000 ] - [ -0.0001098200000000, 0.0006542200000000, 0.0000554300000000 ] - [ -0.0006227600000000, 0.0029032700000000, -0.0009128800000000 ] - [ 0.0012197100000000, -0.0020859800000000, -0.0016156600000000 ] - [ -0.0011202400000000, 0.0001389900000000, 0.0000152900000000 ] - [ 0.0010633500000000, -0.0012168700000000, -0.0005527200000000 ] - [ -0.0016343300000000, 0.0017028500000000, 0.0000838600000000 ] - [ 0.0005059500000000, 0.0009084100000000, -0.0001651600000000 ] - [ -0.0007590200000000, -0.0000335000000000, 0.0006681900000000 ] - [ -0.0022078000000000, 0.0012806900000000, 0.0000192800000000 ] - [ -0.0000175200000000, -0.0001686800000000, -0.0002765700000000 ] - [ 0.0007684400000000, 0.0000145100000000, 0.0006790000000000 ] - [ -0.0022246600000000, -0.0001630500000000, 0.0008841100000000 ] - [ -0.0001872600000000, 0.0011790500000000, -0.0002351600000000 ] - [ -0.0201760000000000, -0.0134917600000000, 0.0003889300000000 ] - [ -0.0017389300000000, -0.0003121000000000, -0.0036498000000000 ] - [ -0.0009302400000000, -0.0002191500000000, -0.0005744100000000 ] - [ 0.0008629500000000, 0.0003260900000000, -0.0007401800000000 ] - [ 0.0002052100000000, -0.0022170200000000, -0.0003599200000000 ] - [ -0.0003132500000000, -0.0002445700000000, -0.0007117300000000 ] - [ 0.0048858500000000, -0.0067212100000000, 0.0017848500000000 ] - [ -0.0003681500000000, 0.0004881600000000, -0.0000617900000000 ] - [ 0.0011452000000000, -0.0006209300000000, -0.0008600900000000 ] - [ 0.0002935500000000, 0.0003975300000000, 0.0001598900000000 ] - [ 0.0007793100000000, -0.0002938000000000, 0.0003159700000000 ] - [ 0.0033104300000000, -0.0000356200000000, 0.0003537900000000 ] - [ 0.0005420700000000, -0.0008533400000000, 0.0003969900000000 ] - [ 0.0005144000000000, 0.0003711900000000, 0.0001506200000000 ] - [ 0.0023521500000000, 0.0007957200000000, -0.0000273400000000 ] - [ 0.0009690300000000, 0.0000120600000000, 0.0005984000000000 ] - [ 0.0005163100000000, 0.0000441100000000, 0.0002653000000000 ] - [ 0.0004592100000000, -0.0004824100000000, -0.0000910400000000 ] - [ 0.0014366000000000, 0.0002994200000000, 0.0000827400000000 ] - [ 0.0007382100000000, 0.0013637500000000, -0.0003662000000000 ] - [ 0.0018072400000000, 0.0007899200000000, -0.0002192200000000 ] - [ 0.0005731000000000, -0.0009688100000000, 0.0014117700000000 ] - [ 0.0027252200000000, -0.0005473500000000, -0.0006081300000000 ] - [ -0.0000723900000000, -0.0003662100000000, 0.0005352100000000 ] - [ 0.0032550200000000, 0.0004731700000000, 0.0011135400000000 ] - [ 0.0006381600000000, 0.0017172100000000, 0.0026114000000000 ] - [ 0.0035259800000000, -0.0003516000000000, 0.0014383000000000 ] - [ 0.0011592000000000, 0.0003256000000000, 0.0004576100000000 ] - [ 0.0082051300000000, -0.0008971800000000, 0.0062812600000000 ] - [ -0.0907996800000000, 0.0400681700000000, 0.0459479900000000 ] - [ 0.0013619700000000, 0.0001005700000000, 0.0008902400000000 ] - [ 0.0013104800000000, 0.0016213300000000, -0.0008413400000000 ] - [ 0.0006596600000000, -0.0000586500000000, -0.0002636900000000 ] - [ 0.0002593700000000, 0.0002551700000000, -0.0000682400000000 ] - [ 0.0024516000000000, -0.0002901500000000, 0.0014417600000000 ] - [ -0.0050543900000000, -0.0007808800000000, -0.0002296700000000 ] - [ 0.0052615500000000, -0.0067120600000000, -0.0023921700000000 ] - [ 0.0094576300000000, 0.0007924900000000, -0.0003199400000000 ] - [ 0.0004791200000000, -0.0014724900000000, -0.0001861300000000 ] - [ 0.0031277800000000, 0.0005216600000000, 0.0026411200000000 ] - [ -0.0011291600000000, 0.0001245600000000, -0.0005574300000000 ] - [ 0.0067803500000000, 0.0038627400000000, -0.0032486600000000 ] - [ -0.0012784200000000, 0.0010109000000000, -0.0017179200000000 ] - [ -0.0027850500000000, -0.0023538900000000, 0.0007461700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0025549800000000, 0.0018472700000000, -0.0013316300000000 ] - [ -0.0040972700000000, 0.0075464900000000, 0.0048027100000000 ] - [ 0.0027829200000000, 0.0019784400000000, 0.0012772600000000 ] - [ 0.0003954700000000, 0.0002784700000000, -0.0001438900000000 ] - [ -0.0010246900000000, 0.0005510600000000, 0.0001974400000000 ] - [ -0.0009179800000000, 0.0003870400000000, -0.0003336700000000 ] - [ 0.0093474400000000, 0.0055237400000000, -0.0026949800000000 ] - [ 0.0008725600000000, 0.0055383900000000, 0.0082782100000000 ] - [ -0.0276244900000000, -0.3029762000000000, -0.0007517300000000 ] - [ -0.0009981100000000, 0.0024439000000000, -0.0000006200000000 ] - [ 0.0008416100000000, 0.0024114800000000, 0.0002569000000000 ] - [ -0.0023858100000000, -0.0009213500000000, -0.0021281800000000 ] - [ 0.0010967400000000, -0.0090951600000000, -0.0046547600000000 ] - [ 0.0008926700000000, 0.0022560000000000, 0.0005641000000000 ] - [ 0.0009595000000000, 0.0076524100000000, -0.0013103100000000 ] - [ -0.0008220500000000, -0.0008776700000000, 0.0001554200000000 ] - [ 0.0004009200000000, 0.0016026500000000, 0.0001116700000000 ] - [ -0.0008868400000000, -0.0063687800000000, -0.0004142400000000 ] - [ 0.0007138800000000, -0.0013054600000000, 0.0019270400000000 ] - [ -0.0017797700000000, 0.0028851200000000, 0.0005132400000000 ] - [ 0.0002471200000000, 0.0011363800000000, -0.0000669000000000 ] - [ 0.0049887600000000, -0.0078731500000000, -0.0025467100000000 ] - [ 0.0013450700000000, -0.0006688900000000, -0.0005636300000000 ] - [ -0.0006273500000000, 0.0031209000000000, -0.0019709200000000 ] - [ -0.0001380600000000, 0.0011343400000000, 0.0002347500000000 ] - [ 0.0195298700000000, 0.0308954200000000, -0.0233051800000000 ] - [ 0.0043635500000000, -0.0087532100000000, 0.0023622300000000 ] - [ 0.0004017200000000, 0.0044486400000000, -0.0002425100000000 ] - [ 0.0028029400000000, -0.0003578200000000, 0.0020149000000000 ] - [ -0.0000968800000000, 0.0065115500000000, 0.0006867800000000 ] - [ -0.0008143400000000, 0.0023838300000000, -0.0004865200000000 ] - [ -0.0032661400000000, -0.0048074700000000, 0.0015424100000000 ] - [ -0.0022828300000000, -0.0003346000000000, -0.0116293300000000 ] - [ 0.0010380400000000, 0.0008540800000000, -0.0001704100000000 ] - [ 0.0009512000000000, 0.0033743800000000, -0.0007305100000000 ] - [ -0.0001775300000000, -0.0016214000000000, 0.0004003400000000 ] - [ 0.0004287200000000, 0.0014427900000000, 0.0005513100000000 ] - [ 0.0005736700000000, -0.0028369700000000, 0.0008526100000000 ] - [ -0.0135598500000000, -0.0011615100000000, 0.0006778800000000 ] - [ -0.0006406200000000, 0.0021841700000000, -0.0008298100000000 ] - [ 0.0015841100000000, 0.0013907700000000, 0.0006158600000000 ] - [ 0.0344927300000000, 0.0368941600000000, 0.0237857300000000 ] - [ -0.0008877900000000, -0.0124461900000000, 0.0016437300000000 ] - [ -0.0010967700000000, -0.0013513400000000, 0.0133685300000000 ] - [ 0.0117017000000000, 0.0359918900000000, -0.0483954800000000 ] - [ -0.0017591100000000, 0.0004257300000000, -0.0040986900000000 ] - [ -0.0003627600000000, -0.0028708800000000, 0.0003389300000000 ] - [ -0.0005853200000000, -0.0010511400000000, -0.0003570100000000 ] - [ -0.0127231700000000, -0.0013035500000000, 0.0038784700000000 ] - [ 0.0035677400000000, 0.0008932500000000, -0.0006177300000000 ] - [ 0.0006826200000000, -0.0052779900000000, -0.0010085600000000 ] - [ 0.0001482200000000, 0.0029082400000000, -0.0003964500000000 ] - [ -0.0001997100000000, -0.0032206000000000, -0.0002725800000000 ] - [ 0.0002717500000000, -0.0020430000000000, 0.0000576500000000 ] - [ -0.0001358100000000, -0.0021226800000000, 0.0002051600000000 ] - [ -0.0000497800000000, -0.0026796300000000, 0.0004093100000000 ] - [ 0.0009679500000000, -0.0013680700000000, 0.0002717200000000 ] - [ 0.0000727400000000, -0.0004494100000000, 0.0007070900000000 ] - [ -0.0017247200000000, 0.0008616000000000, -0.0008115500000000 ] - [ -0.0006948000000000, -0.0010722900000000, -0.0008797800000000 ] - [ 0.0149499700000000, 0.1607105100000000, 0.0024022600000000 ] - [ -0.0017133400000000, 0.0066983700000000, 0.0048390800000000 ] - [ -0.0003131000000000, -0.0027566700000000, 0.0014309200000000 ] - [ 0.0007194300000000, -0.0005561900000000, -0.0005223100000000 ] - [ 0.0011534400000000, -0.0007885400000000, 0.0000351000000000 ] - [ -0.0018222800000000, -0.0027587600000000, -0.0002067300000000 ] - [ 0.0006021600000000, 0.0063532200000000, 0.0013642200000000 ] - [ 0.0010454000000000, -0.0015239000000000, -0.0001884900000000 ] - [ 0.0010329100000000, 0.0010744400000000, -0.0009493500000000 ] - [ 0.0000854300000000, -0.0016047800000000, 0.0003028200000000 ] - [ -0.0000016300000000, -0.0002293700000000, 0.0002801800000000 ] - [ 0.0004980900000000, 0.0009406300000000, 0.0009068100000000 ] - [ -0.0002431600000000, -0.0011195200000000, -0.0000444800000000 ] - [ -0.0009516000000000, -0.0004921800000000, -0.0000851000000000 ] - [ -0.0002882700000000, -0.0001778100000000, 0.0002749800000000 ] - [ -0.0001871200000000, -0.0004712000000000, -0.0001884300000000 ] - [ -0.0003881700000000, -0.0006790300000000, -0.0001341100000000 ] - [ -0.0000908700000000, -0.0013116800000000, -0.0001545300000000 ] - [ 0.0001506200000000, 0.0015200500000000, -0.0004937900000000 ] - [ -0.0013158500000000, 0.0010640500000000, 0.0000750100000000 ] - [ -0.0005492600000000, -0.0012064200000000, -0.0011411100000000 ] - [ 0.0008083800000000, -0.0007402000000000, 0.0006327200000000 ] - [ -0.0003852700000000, 0.0014371900000000, 0.0000122400000000 ] - [ -0.0003051800000000, -0.0021991700000000, 0.0005167400000000 ] - [ -0.0017289500000000, 0.0009089700000000, -0.0002719800000000 ] - [ -0.0016987400000000, 0.0022558400000000, -0.0013405800000000 ] - [ -0.0002548000000000, 0.0003049700000000, 0.0004523600000000 ] - [ -0.0004761100000000, 0.0009469800000000, -0.0001787500000000 ] - [ 0.0036260400000000, 0.0018908000000000, 0.0033449300000000 ] - [ -0.0431754800000000, 0.0426911000000000, 0.0293331600000000 ] - [ -0.0007393000000000, -0.0008272200000000, 0.0007362500000000 ] - [ -0.0009985900000000, -0.0001604800000000, 0.0001616500000000 ] - [ -0.0005226100000000, -0.0013976100000000, 0.0000443900000000 ] - [ -0.0001337800000000, -0.0006732800000000, -0.0002555800000000 ] - [ -0.0003147600000000, 0.0001576400000000, -0.0002029500000000 ] - [ 0.0043361100000000, 0.0019094600000000, 0.0014445700000000 ] - [ 0.0022153900000000, -0.0020752900000000, -0.0007979500000000 ] - [ -0.0044901600000000, 0.0004834300000000, -0.0010406200000000 ] - [ 0.0004765300000000, -0.0021539900000000, -0.0001009600000000 ] - [ 0.0013239800000000, 0.0015163700000000, 0.0006338000000000 ] - [ 0.0008004200000000, -0.0009955700000000, -0.0004405400000000 ] - [ 0.0044874000000000, 0.0061094600000000, -0.0019090300000000 ] - [ 0.0005045900000000, -0.0016483200000000, 0.0011776600000000 ] - [ 0.0007234900000000, -0.0029644900000000, 0.0007003900000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0030118800000000, -0.0020593300000000, 0.0014290900000000 ] - [ 0.0036401900000000, -0.0073540100000000, -0.0048976600000000 ] - [ -0.0023313200000000, -0.0017715100000000, -0.0011871600000000 ] - [ -0.0008481400000000, -0.0004849900000000, 0.0000507100000000 ] - [ 0.0014821000000000, -0.0007663700000000, -0.0001035900000000 ] - [ 0.0004688000000000, -0.0001845600000000, 0.0002401400000000 ] - [ -0.0088060200000000, -0.0053148400000000, 0.0027561400000000 ] - [ -0.0013257100000000, -0.0057447000000000, -0.0082760800000000 ] - [ 0.0299336700000000, 0.3150586500000000, 0.0005009600000000 ] - [ 0.0005017700000000, -0.0021208700000000, 0.0000197000000000 ] - [ -0.0005606700000000, -0.0019131800000000, 0.0003293800000000 ] - [ 0.0026797200000000, 0.0004254300000000, 0.0027165200000000 ] - [ -0.0006039800000000, 0.0088156000000000, 0.0046529900000000 ] - [ -0.0013778200000000, -0.0025787900000000, -0.0005337800000000 ] - [ -0.0012456200000000, -0.0071473000000000, 0.0007235400000000 ] - [ 0.0005397600000000, 0.0003835800000000, -0.0007427600000000 ] - [ 0.0001000600000000, -0.0012818600000000, -0.0001335800000000 ] - [ 0.0004108600000000, 0.0067021700000000, 0.0004491200000000 ] - [ -0.0004336300000000, 0.0017958700000000, -0.0013484500000000 ] - [ 0.0020350900000000, -0.0033930300000000, 0.0000793800000000 ] - [ 0.0002538500000000, -0.0014614900000000, 0.0000444800000000 ] - [ -0.0055013000000000, 0.0075808000000000, 0.0025787800000000 ] - [ -0.0016361800000000, 0.0011651300000000, -0.0000230600000000 ] - [ 0.0003370200000000, -0.0036324800000000, 0.0013566400000000 ] - [ 0.0005829600000000, -0.0007824100000000, -0.0003727500000000 ] - [ -0.0191593900000000, -0.0315397700000000, 0.0231743700000000 ] - [ -0.0044437400000000, 0.0096790800000000, -0.0031426500000000 ] - [ -0.0003496300000000, -0.0035847100000000, 0.0010056800000000 ] - [ -0.0032537800000000, 0.0000101700000000, -0.0018822600000000 ] - [ 0.0001413600000000, -0.0073386500000000, 0.0000782800000000 ] - [ 0.0003731600000000, -0.0020321900000000, 0.0006245000000000 ] - [ 0.0032212500000000, 0.0039666800000000, -0.0023067900000000 ] - [ 0.0027478600000000, 0.0006524200000000, 0.0114979200000000 ] - [ -0.0005888200000000, -0.0012100800000000, 0.0000359200000000 ] - [ -0.0010029000000000, -0.0025120500000000, -0.0000352300000000 ] - [ 0.0002301200000000, 0.0024866600000000, 0.0003628200000000 ] - [ -0.0008699400000000, -0.0018006600000000, -0.0004154800000000 ] - [ -0.0005235500000000, 0.0019816900000000, -0.0000887800000000 ] - [ 0.0131143000000000, 0.0014845500000000, -0.0005200900000000 ] - [ 0.0005883100000000, -0.0030469500000000, 0.0000622000000000 ] - [ -0.0025706200000000, -0.0022168800000000, -0.0008817200000000 ] - [ -0.0349799200000000, -0.0363098600000000, -0.0237057200000000 ] - [ 0.0008855600000000, 0.0124351000000000, -0.0010570500000000 ] - [ 0.0007884100000000, 0.0014437500000000, -0.0135416400000000 ] - [ -0.0118179900000000, -0.0362670500000000, 0.0474439400000000 ] - [ 0.0022562700000000, -0.0012050800000000, 0.0040985700000000 ] - [ 0.0003581200000000, 0.0032909600000000, -0.0008620000000000 ] - [ 0.0009058100000000, 0.0011382500000000, 0.0004844900000000 ] - [ 0.0133382300000000, 0.0008115200000000, -0.0053345100000000 ] - [ -0.0030954100000000, -0.0001153000000000, 0.0005885900000000 ] - [ -0.0006865700000000, 0.0048440600000000, 0.0004817700000000 ] - [ -0.0001375700000000, -0.0033366000000000, 0.0009212000000000 ] - [ 0.0011698900000000, 0.0023910800000000, 0.0005295600000000 ] - [ 0.0002840100000000, 0.0014149800000000, 0.0001572300000000 ] - [ 0.0004116000000000, 0.0014263100000000, 0.0011154700000000 ] - [ -0.0004410000000000, 0.0034423200000000, -0.0003619200000000 ] - [ -0.0006462200000000, 0.0012820000000000, -0.0001407400000000 ] - [ -0.0006711900000000, 0.0009458600000000, 0.0007389100000000 ] - [ 0.0011309100000000, -0.0013663600000000, 0.0022626100000000 ] - [ 0.0006958100000000, 0.0011438700000000, 0.0003172400000000 ] - [ -0.0169988300000000, -0.1723024200000000, -0.0026163200000000 ] - [ 0.0011594800000000, -0.0060929500000000, -0.0050828000000000 ] - [ -0.0001724600000000, 0.0019752100000000, -0.0013976200000000 ] - [ -0.0001242100000000, 0.0010527900000000, -0.0009237100000000 ] - [ -0.0011563400000000, 0.0007149800000000, -0.0005972600000000 ] - [ 0.0015475400000000, 0.0020605500000000, -0.0011111000000000 ] - [ -0.0006090600000000, -0.0059508600000000, -0.0008455100000000 ] - [ -0.0000613300000000, 0.0023433700000000, 0.0004531400000000 ] - [ -0.0013119200000000, -0.0003815900000000, -0.0003670100000000 ] - [ 0.0004701000000000, 0.0022323000000000, -0.0000903400000000 ] - [ 0.0000013100000000, 0.0001517000000000, 0.0002816000000000 ] - [ -0.0002265200000000, -0.0002476800000000, 0.0004112100000000 ] - [ -0.0007392500000000, 0.0003044300000000, -0.0002190400000000 ] - [ -0.0000326200000000, 0.0013091400000000, -0.0001819100000000 ] - [ 0.0002888000000000, 0.0002597100000000, 0.0002863000000000 ] - [ -0.0001379800000000, 0.0005584500000000, 0.0000539500000000 ] - [ 0.0000646800000000, 0.0005934900000000, 0.0000025600000000 ] - [ 0.0005796800000000, 0.0005313200000000, 0.0001244700000000 ] - [ -0.0001587800000000, -0.0011042600000000, -0.0000289500000000 ] - [ 0.0016412100000000, -0.0009854900000000, 0.0000586400000000 ] - [ 0.0011408800000000, 0.0007123500000000, -0.0003055600000000 ] - [ -0.0003137500000000, 0.0015232800000000, -0.0006636400000000 ] - [ 0.0003797900000000, -0.0018602000000000, -0.0005369000000000 ] - [ 0.0003133200000000, 0.0017790800000000, 0.0000057200000000 ] - [ 0.0027169700000000, -0.0017319500000000, 0.0005392900000000 ] - [ 0.0022601900000000, -0.0029004800000000, 0.0015555600000000 ] - [ 0.0005318300000000, -0.0010008700000000, 0.0008671300000000 ] - [ -0.0000122300000000, -0.0001696200000000, 0.0002097400000000 ] - [ -0.0033189800000000, -0.0019704200000000, -0.0032207400000000 ] - [ 0.0415804500000000, -0.0422177500000000, -0.0272225900000000 ] - [ 0.0001407700000000, 0.0003319900000000, 0.0007081300000000 ] - [ 0.0009954200000000, 0.0002424500000000, -0.0007181500000000 ] - [ -0.0000371700000000, 0.0007685900000000, -0.0002570900000000 ] - [ -0.0004254600000000, 0.0013045100000000, 0.0000417000000000 ] - [ -0.0001729900000000, -0.0009384800000000, 0.0002361600000000 ] - [ -0.0037608100000000, -0.0014069000000000, -0.0029034400000000 ] - [ -0.0022307800000000, 0.0020366200000000, 0.0002365500000000 ] - [ 0.0042479800000000, -0.0011804800000000, -0.0002791600000000 ] - [ -0.0004656300000000, 0.0025755500000000, 0.0006233500000000 ] - [ -0.0003463600000000, -0.0007000500000000, -0.0003721400000000 ] - [ -0.0010746500000000, 0.0016964200000000, -0.0008734800000000 ] - [ -0.0039513400000000, -0.0054985800000000, 0.0021285700000000 ] - [ -0.0005015400000000, 0.0016155100000000, -0.0006333200000000 ] - [ -0.0004294700000000, 0.0036425400000000, 0.0006106100000000 ]- atom: 9 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ 0.0000396100000000, -0.0006655100000000, 0.0010837700000000 ] - [ 0.0000169700000000, 0.0013575600000000, -0.0011788100000000 ] - [ 0.0004174500000000, -0.0000175800000000, -0.0007513200000000 ] - [ -0.0001238900000000, -0.0002614300000000, 0.0003031100000000 ] - [ 0.0007900400000000, -0.0005561500000000, 0.0032920000000000 ] - [ -0.0008010900000000, 0.0006157300000000, -0.0009620700000000 ] - [ -0.0071464700000000, -0.0052555400000000, -0.0062802400000000 ] - [ -0.0003659500000000, 0.0090918500000000, 0.0113703800000000 ] - [ 0.0716335700000000, 0.0015045100000000, -0.2657470500000000 ] - [ -0.0005402300000000, 0.0000278200000000, -0.0000598800000000 ] - [ 0.0004654800000000, 0.0004635900000000, 0.0006518500000000 ] - [ 0.0006561900000000, -0.0017853000000000, -0.0028206100000000 ] - [ -0.0014581600000000, 0.0045545600000000, 0.0062960400000000 ] - [ -0.0000287900000000, 0.0001578300000000, -0.0002751000000000 ] - [ 0.0002033100000000, 0.0001000300000000, -0.0002781000000000 ] - [ -0.0006897300000000, -0.0003163400000000, -0.0003363000000000 ] - [ 0.0001737600000000, 0.0002513200000000, -0.0001248800000000 ] - [ 0.0086978600000000, 0.0004580800000000, -0.0051001200000000 ] - [ -0.0008312800000000, -0.0003536400000000, 0.0038933300000000 ] - [ 0.0001750000000000, 0.0032644000000000, -0.0007494800000000 ] - [ 0.0003315800000000, -0.0001070600000000, 0.0001394600000000 ] - [ -0.0015437900000000, -0.0036800500000000, 0.0014222600000000 ] - [ 0.0010925000000000, 0.0005499500000000, -0.0002465300000000 ] - [ 0.0009362500000000, -0.0055303300000000, 0.0001297900000000 ] - [ 0.0000703600000000, 0.0002062800000000, -0.0001109600000000 ] - [ -0.0016501800000000, -0.0132199500000000, 0.0004270300000000 ] - [ 0.0133604500000000, -0.0011062300000000, 0.0074219200000000 ] - [ -0.0002705600000000, -0.0002177700000000, 0.0008871700000000 ] - [ 0.0021381300000000, 0.0019252600000000, 0.0020193300000000 ] - [ 0.0014781200000000, -0.0006370100000000, -0.0034118900000000 ] - [ -0.0003113300000000, -0.0000902500000000, -0.0003394900000000 ] - [ -0.0033749100000000, 0.0021273200000000, 0.0003236100000000 ] - [ 0.0061184300000000, -0.0074042300000000, 0.0401682200000000 ] - [ -0.0003097300000000, 0.0004717600000000, 0.0000825500000000 ] - [ -0.0001018000000000, 0.0009719000000000, -0.0000638300000000 ] - [ 0.0005985800000000, 0.0003461100000000, 0.0015886300000000 ] - [ -0.0006485100000000, -0.0005138800000000, 0.0011917800000000 ] - [ -0.0003333000000000, -0.0010409100000000, -0.0003352300000000 ] - [ -0.0214653900000000, 0.0028104100000000, -0.0007480300000000 ] - [ 0.0015242900000000, -0.0006890200000000, -0.0016454400000000 ] - [ 0.0007705000000000, -0.0020364600000000, -0.0012343900000000 ] - [ 0.0311330600000000, 0.0146988800000000, 0.0386980400000000 ] - [ -0.0005474700000000, -0.0003725000000000, 0.0004949800000000 ] - [ 0.0006086000000000, 0.0015821500000000, -0.0011977100000000 ] - [ -0.0275187500000000, -0.0438823500000000, 0.1227964900000000 ] - [ -0.0009438100000000, -0.0008112400000000, -0.0039537500000000 ] - [ 0.0005425800000000, 0.0014550600000000, -0.0011735500000000 ] - [ -0.0003159300000000, -0.0004587200000000, -0.0004887700000000 ] - [ -0.0003756300000000, 0.0013388000000000, -0.0002583300000000 ] - [ 0.0013529700000000, -0.0004931200000000, 0.0014865700000000 ] - [ -0.0003588800000000, -0.0001976800000000, 0.0003994800000000 ] - [ 0.0027887900000000, -0.0006452400000000, -0.0010864300000000 ] - [ 0.0001535800000000, -0.0009738800000000, 0.0014573200000000 ] - [ 0.0006001400000000, -0.0001298000000000, -0.0001448200000000 ] - [ 0.0000688400000000, -0.0003326600000000, 0.0005548400000000 ] - [ -0.0005135300000000, 0.0031947700000000, 0.0019179700000000 ] - [ 0.0003075300000000, -0.0000197400000000, 0.0004026800000000 ] - [ -0.0002529600000000, 0.0003028900000000, 0.0007836700000000 ] - [ -0.0013964400000000, -0.0025097500000000, -0.0006548200000000 ] - [ -0.0004979500000000, -0.0006528000000000, -0.0002686000000000 ] - [ -0.0043102300000000, 0.0026971000000000, 0.0177657100000000 ] - [ 0.0023211900000000, -0.0035125500000000, -0.0115682200000000 ] - [ -0.0001965000000000, -0.0000830400000000, -0.0003969200000000 ] - [ 0.0004667100000000, 0.0002814400000000, -0.0008009500000000 ] - [ 0.0000047400000000, 0.0006540200000000, 0.0001272000000000 ] - [ -0.0002863700000000, -0.0004161700000000, -0.0006307000000000 ] - [ -0.0026722100000000, 0.0033725500000000, 0.0002093400000000 ] - [ 0.0007496100000000, 0.0005742300000000, 0.0001099200000000 ] - [ 0.0008632000000000, -0.0001536500000000, -0.0011990500000000 ] - [ 0.0002828000000000, 0.0003435200000000, 0.0001403100000000 ] - [ 0.0001131800000000, -0.0000450200000000, 0.0002276200000000 ] - [ 0.0000291200000000, 0.0007126800000000, 0.0010962500000000 ] - [ -0.0009136900000000, -0.0005331000000000, -0.0000669700000000 ] - [ -0.0004479500000000, 0.0003047900000000, -0.0001069100000000 ] - [ -0.0000219400000000, -0.0005899000000000, 0.0003979900000000 ] - [ -0.0001581200000000, -0.0000429400000000, -0.0002244000000000 ] - [ -0.0001290300000000, -0.0000559100000000, 0.0000458200000000 ] - [ 0.0001580100000000, -0.0005488600000000, -0.0004766800000000 ] - [ -0.0001160500000000, 0.0002957200000000, -0.0005827700000000 ] - [ -0.0001550800000000, 0.0004946800000000, -0.0017411800000000 ] - [ 0.0007070200000000, -0.0000972700000000, -0.0000433100000000 ] - [ 0.0000436200000000, -0.0002296200000000, 0.0013247600000000 ] - [ -0.0000093600000000, 0.0001074400000000, 0.0000989300000000 ] - [ -0.0003363200000000, -0.0001638500000000, 0.0005263500000000 ] - [ 0.0008848700000000, 0.0003263800000000, 0.0002440200000000 ] - [ -0.0016104700000000, -0.0015737500000000, 0.0003657800000000 ] - [ 0.0001183000000000, -0.0002100900000000, 0.0000667000000000 ] - [ -0.0001772200000000, 0.0005641000000000, 0.0005170400000000 ] - [ 0.0035377600000000, 0.0009405600000000, 0.0082486000000000 ] - [ -0.0651139500000000, 0.0359314100000000, 0.0567651300000000 ] - [ -0.0000781800000000, -0.0002467600000000, 0.0006291500000000 ] - [ 0.0007645400000000, 0.0004090100000000, -0.0013676700000000 ] - [ -0.0001564500000000, -0.0005061300000000, -0.0000715500000000 ] - [ -0.0002730600000000, 0.0002947900000000, -0.0001546900000000 ] - [ -0.0005365800000000, -0.0004270100000000, -0.0007992100000000 ] - [ -0.0101656300000000, 0.0005786500000000, -0.0065942900000000 ] - [ 0.0049011100000000, -0.0050812200000000, -0.0021986700000000 ] - [ -0.0054088700000000, -0.0013309600000000, 0.0001777800000000 ] - [ 0.0002348900000000, -0.0008338800000000, -0.0001649200000000 ] - [ -0.0013669700000000, 0.0006036400000000, 0.0005903400000000 ] - [ -0.0018214900000000, 0.0015619600000000, -0.0005541800000000 ] - [ 0.0052160900000000, 0.0029252700000000, -0.0028470400000000 ] - [ 0.0014439100000000, 0.0075634700000000, -0.0085405100000000 ] - [ -0.0009070100000000, -0.0017204000000000, 0.0017983100000000 ]- atom: 9 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ 0.0004226400000000, 0.0004499100000000, -0.0009956300000000 ] - [ -0.0004739400000000, -0.0011579200000000, 0.0011020900000000 ] - [ 0.0000364200000000, 0.0002250900000000, 0.0008504900000000 ] - [ -0.0003292500000000, 0.0000529700000000, -0.0003995300000000 ] - [ -0.0003375400000000, 0.0003570200000000, -0.0032082100000000 ] - [ 0.0003483100000000, -0.0004055100000000, 0.0008706400000000 ] - [ 0.0075921000000000, 0.0054664100000000, 0.0064082600000000 ] - [ -0.0000673700000000, -0.0092015100000000, -0.0114285800000000 ] - [ -0.0710563900000000, -0.0083015200000000, 0.2727910000000000 ] - [ 0.0000414500000000, 0.0002929200000000, 0.0000833800000000 ] - [ -0.0001792800000000, 0.0000276200000000, -0.0000678900000000 ] - [ -0.0003795700000000, 0.0012962500000000, 0.0034181100000000 ] - [ 0.0019596900000000, -0.0049066500000000, -0.0063114400000000 ] - [ -0.0004722700000000, -0.0004842300000000, 0.0002920000000000 ] - [ -0.0004868400000000, 0.0003982400000000, -0.0003154200000000 ] - [ 0.0004097900000000, -0.0001810100000000, -0.0002503700000000 ] - [ 0.0003261900000000, 0.0000690800000000, 0.0001050600000000 ] - [ -0.0092219300000000, -0.0001427600000000, 0.0051444100000000 ] - [ 0.0011211600000000, 0.0008604900000000, -0.0033133300000000 ] - [ 0.0001083000000000, -0.0037717600000000, 0.0013413900000000 ] - [ 0.0001667500000000, -0.0002164800000000, -0.0001623700000000 ] - [ 0.0010431700000000, 0.0033527200000000, -0.0014116100000000 ] - [ -0.0013900000000000, -0.0000524600000000, -0.0003436600000000 ] - [ -0.0012192100000000, 0.0050323300000000, -0.0007204000000000 ] - [ 0.0003798000000000, 0.0001486000000000, -0.0000319200000000 ] - [ 0.0020724400000000, 0.0128221800000000, -0.0006828800000000 ] - [ -0.0133691700000000, 0.0019999600000000, -0.0082444200000000 ] - [ 0.0003112600000000, 0.0010742100000000, -0.0001281100000000 ] - [ -0.0026083300000000, -0.0022918700000000, -0.0018889600000000 ] - [ -0.0014330400000000, -0.0002338200000000, 0.0041771900000000 ] - [ -0.0001426800000000, 0.0004501200000000, 0.0004790000000000 ] - [ 0.0033590900000000, -0.0030023600000000, -0.0010700100000000 ] - [ -0.0055908100000000, 0.0079635800000000, -0.0404998200000000 ] - [ 0.0007569100000000, -0.0008267400000000, -0.0002240900000000 ] - [ 0.0000635300000000, -0.0001122900000000, -0.0006963100000000 ] - [ -0.0005621800000000, 0.0005190000000000, -0.0008364500000000 ] - [ 0.0001987800000000, 0.0001546500000000, -0.0010535100000000 ] - [ 0.0003729700000000, 0.0001779200000000, 0.0010960300000000 ] - [ 0.0210009100000000, -0.0023978400000000, 0.0008918800000000 ] - [ -0.0015714700000000, -0.0001797300000000, 0.0008864100000000 ] - [ -0.0017689300000000, 0.0012313400000000, 0.0009674800000000 ] - [ -0.0314672200000000, -0.0135694800000000, -0.0390065800000000 ] - [ 0.0005471200000000, 0.0004159900000000, 0.0000794900000000 ] - [ -0.0009248900000000, -0.0014572600000000, 0.0010912500000000 ] - [ 0.0290827000000000, 0.0475821300000000, -0.1307609700000000 ] - [ 0.0014229000000000, 0.0000290000000000, 0.0039543400000000 ] - [ -0.0005489600000000, -0.0010311800000000, 0.0006515200000000 ] - [ 0.0006374200000000, 0.0005439700000000, 0.0006227000000000 ] - [ 0.0009481900000000, -0.0018397800000000, -0.0011637900000000 ] - [ -0.0008693000000000, 0.0012774200000000, -0.0015368500000000 ] - [ 0.0003533000000000, -0.0002222100000000, -0.0009244400000000 ] - [ -0.0027989900000000, 0.0002225900000000, 0.0016156600000000 ] - [ 0.0008282600000000, 0.0001601000000000, -0.0011891500000000 ] - [ -0.0000401700000000, -0.0004990200000000, 0.0003570600000000 ] - [ 0.0002084100000000, -0.0003616500000000, 0.0007645400000000 ] - [ 0.0000261100000000, -0.0024167600000000, -0.0018912500000000 ] - [ 0.0000154100000000, -0.0000660200000000, -0.0002697100000000 ] - [ -0.0003436000000000, 0.0001924100000000, 0.0006629500000000 ] - [ 0.0008143200000000, 0.0020318600000000, 0.0021033000000000 ] - [ 0.0005019900000000, 0.0007353700000000, -0.0002953500000000 ] - [ 0.0038948400000000, -0.0022858400000000, -0.0180332500000000 ] - [ -0.0028691900000000, 0.0041150100000000, 0.0113152600000000 ] - [ -0.0002919900000000, -0.0006957100000000, 0.0004330800000000 ] - [ 0.0001252300000000, 0.0002146100000000, -0.0006457900000000 ] - [ -0.0000062800000000, -0.0007336400000000, -0.0006884800000000 ] - [ 0.0000086800000000, -0.0002806300000000, -0.0006855700000000 ] - [ 0.0026863500000000, -0.0029695600000000, 0.0003285000000000 ] - [ 0.0002361000000000, 0.0002416700000000, 0.0001547600000000 ] - [ -0.0011474200000000, 0.0008528900000000, -0.0001181500000000 ] - [ 0.0002758700000000, 0.0002875300000000, 0.0000741100000000 ] - [ -0.0001117200000000, -0.0000267000000000, 0.0003325500000000 ] - [ 0.0002492900000000, -0.0000176500000000, 0.0002191000000000 ] - [ -0.0000687500000000, -0.0002828700000000, -0.0001973000000000 ] - [ -0.0005369700000000, 0.0005130100000000, -0.0001593100000000 ] - [ 0.0000268200000000, 0.0006667400000000, 0.0001616500000000 ] - [ -0.0001642900000000, 0.0001296900000000, 0.0000945800000000 ] - [ -0.0001932000000000, -0.0000312300000000, -0.0001748400000000 ] - [ 0.0003296400000000, -0.0002291800000000, 0.0004478300000000 ] - [ 0.0001113300000000, 0.0001266400000000, 0.0000602700000000 ] - [ 0.0004839600000000, -0.0004092700000000, 0.0018840500000000 ] - [ -0.0001109400000000, -0.0003947800000000, -0.0014022900000000 ] - [ 0.0004444300000000, 0.0010125200000000, -0.0013636200000000 ] - [ 0.0000071000000000, -0.0005301400000000, -0.0006254900000000 ] - [ 0.0003444800000000, -0.0002556500000000, -0.0000057500000000 ] - [ 0.0000975000000000, -0.0011441500000000, 0.0000222900000000 ] - [ 0.0021785700000000, 0.0009460500000000, -0.0001594800000000 ] - [ 0.0001611100000000, -0.0004891900000000, 0.0012523600000000 ] - [ -0.0003103200000000, 0.0002160500000000, -0.0004860600000000 ] - [ -0.0032094000000000, -0.0010261500000000, -0.0081194600000000 ] - [ 0.0616934300000000, -0.0337672300000000, -0.0542193100000000 ] - [ -0.0005190300000000, -0.0002493500000000, 0.0008169600000000 ] - [ -0.0007640300000000, -0.0003348200000000, 0.0008041600000000 ] - [ -0.0004018600000000, -0.0001208300000000, -0.0001414200000000 ] - [ -0.0002845900000000, 0.0003322400000000, -0.0000614100000000 ] - [ 0.0000516200000000, -0.0003547000000000, 0.0008403700000000 ] - [ 0.0107857800000000, -0.0000957800000000, 0.0051679200000000 ] - [ -0.0049405200000000, 0.0050390500000000, 0.0016459100000000 ] - [ 0.0051729900000000, 0.0006327600000000, -0.0014978500000000 ] - [ -0.0002292500000000, 0.0012577800000000, 0.0006914100000000 ] - [ 0.0023591900000000, 0.0002129100000000, -0.0003243000000000 ] - [ 0.0015424100000000, -0.0008663000000000, -0.0007645000000000 ] - [ -0.0046638600000000, -0.0023063200000000, 0.0030722900000000 ] - [ -0.0014534500000000, -0.0076025600000000, 0.0090475000000000 ] - [ 0.0011858900000000, 0.0024194800000000, -0.0004778800000000 ]- atom: 11 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ 0.0042517600000000, 0.0021905100000000, -0.0006459600000000 ] - [ 0.0047623900000000, 0.0079123200000000, 0.0073813900000000 ] - [ 0.0022420200000000, -0.0048560700000000, -0.0067699600000000 ] - [ 0.0047489000000000, -0.0041165500000000, 0.0048578000000000 ] - [ -0.0006896600000000, 0.0012687700000000, 0.0004065500000000 ] - [ 0.0011126100000000, 0.0013510000000000, -0.0003354500000000 ] - [ 0.0012760600000000, -0.0005921900000000, 0.0004821700000000 ] - [ 0.0001605800000000, -0.0020628000000000, -0.0011742600000000 ] - [ -0.0004514300000000, 0.0008622700000000, 0.0001815000000000 ] - [ 0.0066156500000000, -0.0013292800000000, 0.0026083600000000 ] - [ -0.2977809100000000, 0.0022592700000000, 0.0062000900000000 ] - [ 0.0022873800000000, 0.0002858300000000, 0.0010918100000000 ] - [ -0.0001870600000000, 0.0017492100000000, -0.0000631500000000 ] - [ 0.0019647300000000, -0.0008448300000000, -0.0001205400000000 ] - [ -0.0074601200000000, 0.0008327100000000, -0.0069486100000000 ] - [ 0.0022474800000000, -0.0016453600000000, -0.0002951000000000 ] - [ 0.0032614100000000, 0.0007311500000000, -0.0004182100000000 ] - [ -0.0012484700000000, -0.0009474700000000, 0.0001697800000000 ] - [ 0.0016135900000000, 0.0002480600000000, 0.0003137100000000 ] - [ -0.0041635900000000, 0.0009062100000000, -0.0023372400000000 ] - [ 0.0043215400000000, 0.0023475600000000, 0.0013100500000000 ] - [ -0.0021297500000000, -0.0006434300000000, 0.0007481700000000 ] - [ 0.0011342600000000, 0.0004294900000000, -0.0001903900000000 ] - [ -0.0071339200000000, -0.0098929400000000, 0.0030303700000000 ] - [ 0.0073891600000000, -0.0006355000000000, -0.0006861900000000 ] - [ -0.0029745000000000, 0.0021604400000000, -0.0010116100000000 ] - [ 0.0009943200000000, 0.0008000500000000, -0.0003550200000000 ] - [ 0.0360607500000000, -0.0126816800000000, -0.0134562300000000 ] - [ -0.0096479800000000, -0.0047696400000000, 0.0030997800000000 ] - [ -0.0015609900000000, -0.0036610400000000, 0.0022088700000000 ] - [ 0.0035951000000000, 0.0001103900000000, 0.0016935600000000 ] - [ 0.0023567700000000, 0.0005581900000000, -0.0004022100000000 ] - [ -0.0019207700000000, -0.0005542700000000, 0.0002348100000000 ] - [ 0.0026528700000000, 0.0003862100000000, 0.0007980900000000 ] - [ -0.0043971100000000, 0.0029838200000000, 0.0051613100000000 ] - [ 0.0009526700000000, -0.0000015400000000, 0.0004960500000000 ] - [ 0.0035611500000000, -0.0010403300000000, 0.0001434600000000 ] - [ 0.0015482000000000, -0.0010875200000000, 0.0003696000000000 ] - [ -0.0021212800000000, 0.0008210500000000, -0.0002663200000000 ] - [ -0.0016472100000000, 0.0197915600000000, -0.0016686500000000 ] - [ -0.0014199400000000, -0.0020117400000000, -0.0000555800000000 ] - [ -0.0007370800000000, 0.0005241700000000, -0.0001335400000000 ] - [ 0.0022581800000000, -0.0016236400000000, 0.0003255900000000 ] - [ 0.0003506700000000, -0.0012628700000000, 0.0005883600000000 ] - [ 0.0002616600000000, 0.0001094500000000, -0.0002305600000000 ] - [ -0.0003325000000000, -0.0003406500000000, -0.0001508100000000 ] - [ -0.0031424300000000, 0.0126813300000000, 0.0014075700000000 ] - [ -0.0013630100000000, 0.0004966000000000, -0.0002316700000000 ] - [ 0.0030339500000000, -0.0003909600000000, -0.0002928200000000 ] - [ -0.0014828900000000, -0.0005984200000000, -0.0005094900000000 ] - [ 0.0013647000000000, 0.0015559600000000, -0.0011765600000000 ] - [ -0.0007032500000000, -0.0007074100000000, 0.0003761500000000 ] - [ -0.0003682000000000, 0.0002866600000000, -0.0002551600000000 ] - [ -0.0019173600000000, 0.0010731000000000, -0.0000401000000000 ] - [ 0.1578699000000000, -0.0086158300000000, 0.0109792900000000 ] - [ 0.0004936100000000, 0.0025655800000000, -0.0017842100000000 ] - [ -0.0021664100000000, 0.0001558700000000, -0.0022192500000000 ] - [ -0.0034418400000000, 0.0003242400000000, 0.0003458400000000 ] - [ 0.0062243000000000, -0.0020071300000000, -0.0000777300000000 ] - [ 0.0292455000000000, -0.0341821300000000, -0.0132058900000000 ] - [ 0.0004374900000000, -0.0014238000000000, -0.0001461100000000 ] - [ 0.0001398800000000, 0.0000593200000000, -0.0001007600000000 ] - [ -0.0050201400000000, -0.0014402400000000, 0.0109982000000000 ] - [ -0.0050513700000000, -0.0000087500000000, -0.0006110900000000 ] - [ -0.0015527800000000, -0.0002287700000000, -0.0003664500000000 ] - [ 0.0074858600000000, 0.0004686500000000, -0.0017670700000000 ] - [ -0.0006017200000000, -0.0001926100000000, 0.0002277200000000 ] - [ -0.0113751400000000, 0.0000026000000000, -0.0023932700000000 ] - [ -0.0023296800000000, 0.0004034600000000, -0.0007740100000000 ] - [ -0.0012585400000000, 0.0005171300000000, 0.0000199400000000 ] - [ -0.0026531400000000, 0.0010289800000000, 0.0005284300000000 ] - [ -0.0016443800000000, 0.0005692300000000, 0.0002135200000000 ] - [ -0.0028711100000000, -0.0046975500000000, -0.0012987000000000 ] - [ -0.0022048300000000, -0.0000300900000000, -0.0018279900000000 ] - [ -0.0007335300000000, -0.0003013000000000, 0.0002903300000000 ] - [ -0.0011411100000000, -0.0007465000000000, -0.0014071200000000 ] - [ -0.0027592200000000, -0.0000467800000000, 0.0000560000000000 ] - [ 0.0333127000000000, 0.0031746500000000, 0.0447414200000000 ] - [ -0.0006097200000000, 0.0008760200000000, -0.0002875100000000 ] - [ 0.0018592000000000, 0.0023584600000000, -0.0017491800000000 ] - [ -0.0016715800000000, -0.0000046500000000, -0.0008053400000000 ] - [ -0.0001147600000000, -0.0043275100000000, 0.0038298700000000 ] - [ -0.0005199900000000, 0.0000411700000000, -0.0001622200000000 ] - [ 0.0522266300000000, 0.0362481800000000, -0.0438861100000000 ] - [ 0.0002997900000000, 0.0007091500000000, 0.0000519700000000 ] - [ 0.0004382000000000, 0.0030935700000000, 0.0004918700000000 ] - [ -0.0010373600000000, -0.0002803600000000, 0.0005962300000000 ] - [ -0.0012750400000000, 0.0010451300000000, -0.0000273400000000 ] - [ 0.0006709300000000, -0.0001234200000000, 0.0004220000000000 ] - [ 0.0011552000000000, 0.0000061500000000, 0.0007886800000000 ] - [ -0.0032351900000000, -0.0009343800000000, 0.0009407100000000 ] - [ -0.0009391400000000, 0.0003442800000000, -0.0002530200000000 ] - [ -0.0014552400000000, -0.0009286900000000, -0.0000110800000000 ] - [ -0.0044129800000000, -0.0001463500000000, -0.0001603400000000 ] - [ -0.0006755800000000, -0.0004309600000000, -0.0001970400000000 ] - [ 0.0021445300000000, 0.0006208200000000, -0.0008733300000000 ] - [ 0.0010680400000000, -0.0010340100000000, 0.0002103300000000 ] - [ -0.0012405600000000, -0.0005102600000000, -0.0007131300000000 ] - [ 0.0022810500000000, -0.0031745300000000, -0.0012219800000000 ] - [ 0.0004188300000000, 0.0003441900000000, 0.0000255500000000 ] - [ 0.0090864200000000, -0.0024307600000000, -0.0038328700000000 ] - [ 0.0009221500000000, 0.0004234200000000, -0.0000267200000000 ] - [ 0.0015731600000000, 0.0022460200000000, -0.0001260800000000 ] - [ 0.0032395700000000, 0.0012058600000000, 0.0010914400000000 ]- atom: 11 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ -0.0038002500000000, -0.0023960900000000, 0.0007430000000000 ] - [ -0.0051959700000000, -0.0076916700000000, -0.0074562300000000 ] - [ -0.0017643000000000, 0.0050874100000000, 0.0069069800000000 ] - [ -0.0052099100000000, 0.0039516400000000, -0.0050115900000000 ] - [ 0.0011507800000000, -0.0014725900000000, -0.0003124300000000 ] - [ -0.0015564100000000, -0.0011423900000000, 0.0002437200000000 ] - [ -0.0008244500000000, 0.0007980700000000, -0.0003855200000000 ] - [ -0.0006170100000000, 0.0018514400000000, 0.0010744600000000 ] - [ 0.0009456500000000, -0.0005389000000000, -0.0002024800000000 ] - [ -0.0071255800000000, 0.0016534100000000, -0.0025901400000000 ] - [ 0.2869002600000000, 0.0002666100000000, -0.0077479400000000 ] - [ -0.0020033100000000, -0.0007811600000000, -0.0005033300000000 ] - [ 0.0006865400000000, -0.0020679100000000, 0.0000382800000000 ] - [ -0.0024663800000000, 0.0005186700000000, 0.0001385700000000 ] - [ 0.0071492400000000, -0.0003324800000000, 0.0063299100000000 ] - [ -0.0025318100000000, 0.0011662900000000, -0.0002841200000000 ] - [ -0.0027481900000000, -0.0004126000000000, 0.0004118400000000 ] - [ 0.0007507400000000, 0.0012599000000000, -0.0001438200000000 ] - [ -0.0013280200000000, 0.0002490300000000, 0.0002710700000000 ] - [ 0.0044345300000000, -0.0013964900000000, 0.0029151200000000 ] - [ -0.0038189300000000, -0.0027127200000000, -0.0013327400000000 ] - [ 0.0016305900000000, 0.0003174600000000, -0.0007150000000000 ] - [ -0.0014176000000000, 0.0000674600000000, -0.0003968100000000 ] - [ 0.0068197300000000, 0.0093753100000000, -0.0036043400000000 ] - [ -0.0069875100000000, 0.0010017800000000, 0.0005785900000000 ] - [ 0.0034121000000000, -0.0025122600000000, 0.0008701800000000 ] - [ -0.0010375600000000, 0.0000685500000000, -0.0004055100000000 ] - [ -0.0357308400000000, 0.0135386800000000, 0.0142750000000000 ] - [ 0.0091613600000000, 0.0043447800000000, -0.0029607200000000 ] - [ 0.0015903500000000, 0.0027886700000000, -0.0014484600000000 ] - [ -0.0040446800000000, 0.0002462800000000, -0.0015608500000000 ] - [ -0.0024012600000000, -0.0014217500000000, -0.0003563500000000 ] - [ 0.0023581300000000, 0.0009114000000000, -0.0003709400000000 ] - [ -0.0022026600000000, -0.0007461300000000, -0.0009389000000000 ] - [ 0.0043572000000000, -0.0021176700000000, -0.0059002800000000 ] - [ -0.0009022700000000, 0.0008692800000000, 0.0002657900000000 ] - [ -0.0040096200000000, 0.0006801300000000, -0.0000080100000000 ] - [ -0.0014990000000000, 0.0002233900000000, 0.0003912600000000 ] - [ 0.0016700000000000, -0.0004601600000000, 0.0003988300000000 ] - [ 0.0016593800000000, -0.0206569600000000, 0.0009580600000000 ] - [ 0.0004378800000000, 0.0011914300000000, -0.0002073800000000 ] - [ -0.0002433800000000, 0.0002937200000000, -0.0001304200000000 ] - [ -0.0022483800000000, 0.0016970200000000, 0.0002391300000000 ] - [ -0.0006727600000000, 0.0013453300000000, -0.0007192200000000 ] - [ -0.0005841500000000, -0.0001948700000000, 0.0000979300000000 ] - [ 0.0008202300000000, -0.0004403200000000, 0.0001169500000000 ] - [ 0.0031187400000000, -0.0122396300000000, -0.0019386900000000 ] - [ 0.0016870600000000, -0.0004083100000000, 0.0003635600000000 ] - [ -0.0024317400000000, -0.0001045700000000, -0.0011539300000000 ] - [ 0.0019703400000000, 0.0013773400000000, 0.0004749600000000 ] - [ -0.0013620900000000, -0.0019746800000000, 0.0006486900000000 ] - [ 0.0007100600000000, 0.0002825200000000, 0.0001462200000000 ] - [ 0.0013539600000000, -0.0011038100000000, 0.0005220800000000 ] - [ 0.0024782900000000, -0.0017026000000000, 0.0002527500000000 ] - [ -0.1471083200000000, 0.0072158300000000, -0.0088193500000000 ] - [ -0.0009755200000000, -0.0017821000000000, 0.0018142000000000 ] - [ 0.0024912200000000, -0.0002405700000000, 0.0023545400000000 ] - [ 0.0028422600000000, 0.0001736700000000, 0.0011014500000000 ] - [ -0.0067940100000000, 0.0014968600000000, 0.0015185900000000 ] - [ -0.0288568800000000, 0.0342868500000000, 0.0126828800000000 ] - [ -0.0009944300000000, 0.0007931700000000, -0.0000645000000000 ] - [ -0.0006983300000000, 0.0005694400000000, -0.0001117700000000 ] - [ 0.0045163700000000, 0.0006609300000000, -0.0109460500000000 ] - [ 0.0056703900000000, 0.0005062000000000, -0.0008387600000000 ] - [ 0.0015516300000000, 0.0001516700000000, -0.0001924300000000 ] - [ -0.0077396400000000, -0.0011626300000000, 0.0004456000000000 ] - [ 0.0006093400000000, 0.0006134900000000, 0.0002956500000000 ] - [ 0.0124498300000000, 0.0008166500000000, 0.0026637800000000 ] - [ 0.0020565200000000, 0.0002896800000000, -0.0005438100000000 ] - [ 0.0018188200000000, 0.0001151600000000, 0.0001945100000000 ] - [ 0.0026713000000000, -0.0011218300000000, 0.0000299300000000 ] - [ 0.0019218600000000, 0.0001240900000000, 0.0011056900000000 ] - [ 0.0018662700000000, 0.0038829600000000, 0.0010169200000000 ] - [ 0.0011826500000000, 0.0008517400000000, 0.0015244900000000 ] - [ 0.0007334000000000, 0.0003774300000000, 0.0002708200000000 ] - [ 0.0008123800000000, 0.0008400800000000, 0.0012791200000000 ] - [ 0.0024410200000000, -0.0000362300000000, -0.0002140600000000 ] - [ -0.0324247000000000, -0.0039845400000000, -0.0451232600000000 ] - [ 0.0006000300000000, -0.0004592700000000, -0.0002351600000000 ] - [ -0.0015386500000000, -0.0022539500000000, 0.0018587300000000 ] - [ 0.0022666700000000, -0.0004881000000000, -0.0006379600000000 ] - [ 0.0005924200000000, 0.0050685300000000, -0.0038385400000000 ] - [ 0.0005109800000000, -0.0004661200000000, -0.0003613400000000 ] - [ -0.0527096700000000, -0.0379810600000000, 0.0459357300000000 ] - [ 0.0006753400000000, -0.0015293100000000, 0.0002107000000000 ] - [ 0.0001129100000000, -0.0036812800000000, -0.0002684400000000 ] - [ 0.0013133200000000, -0.0004185300000000, 0.0007202500000000 ] - [ 0.0007838200000000, -0.0002680900000000, 0.0000561500000000 ] - [ -0.0003479500000000, 0.0000388700000000, -0.0002871500000000 ] - [ -0.0017488400000000, 0.0004886000000000, 0.0006574500000000 ] - [ 0.0026401700000000, 0.0004486000000000, 0.0005002900000000 ] - [ 0.0009380000000000, -0.0002670400000000, -0.0003079500000000 ] - [ 0.0008911700000000, 0.0003009400000000, -0.0002020500000000 ] - [ 0.0038928600000000, 0.0007977500000000, -0.0000525700000000 ] - [ 0.0001839100000000, -0.0003522300000000, 0.0002300700000000 ] - [ -0.0015413600000000, -0.0001222800000000, -0.0005730200000000 ] - [ -0.0010677400000000, 0.0009518900000000, -0.0007667500000000 ] - [ 0.0009600900000000, -0.0001878600000000, -0.0006034300000000 ] - [ -0.0022674500000000, 0.0035770200000000, 0.0017328100000000 ] - [ 0.0005591500000000, 0.0004740700000000, 0.0002361300000000 ] - [ -0.0093521300000000, 0.0031146700000000, 0.0025145400000000 ] - [ -0.0003621300000000, 0.0002062800000000, 0.0002371800000000 ] - [ -0.0015668400000000, -0.0023164000000000, 0.0006856700000000 ] - [ -0.0029486500000000, -0.0005079500000000, 0.0002276700000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005287700000000, -0.0016906400000000, 0.0000321700000000 ] - [ 0.0043521500000000, -0.0033041600000000, 0.0016826000000000 ] - [ -0.0068357300000000, -0.0062388600000000, 0.0095705900000000 ] - [ -0.0043385500000000, -0.0037149800000000, -0.0042883900000000 ] - [ 0.0010146400000000, 0.0046956400000000, 0.0021385900000000 ] - [ 0.0012763200000000, 0.0032721400000000, -0.0006413800000000 ] - [ -0.0001762800000000, 0.0015613800000000, -0.0000870000000000 ] - [ -0.0007041900000000, 0.0017962500000000, 0.0000526000000000 ] - [ 0.0008002500000000, 0.0023218700000000, 0.0003213200000000 ] - [ -0.0005842800000000, -0.0007501500000000, -0.0003631400000000 ] - [ 0.0036875300000000, -0.2578494800000000, -0.0065960400000000 ] - [ -0.0003911000000000, -0.0006080800000000, 0.0006524300000000 ] - [ 0.0058361400000000, 0.0029797300000000, -0.0025244300000000 ] - [ -0.0006093700000000, -0.0007880800000000, -0.0001276200000000 ] - [ -0.0007346900000000, -0.0036905500000000, -0.0003739100000000 ] - [ -0.0015482700000000, -0.0003168100000000, -0.0008329000000000 ] - [ 0.0011833600000000, -0.0013843500000000, -0.0004488600000000 ] - [ -0.0010643400000000, 0.0075608400000000, 0.0000095900000000 ] - [ 0.0001406600000000, 0.0015592800000000, 0.0002045900000000 ] - [ -0.0010146300000000, 0.0021147900000000, -0.0032976700000000 ] - [ 0.0050531400000000, -0.0008249400000000, 0.0024906600000000 ] - [ 0.0004535500000000, 0.0032176200000000, -0.0052554800000000 ] - [ -0.0003237300000000, 0.0019621000000000, -0.0002145400000000 ] - [ -0.0097214000000000, 0.0044711100000000, -0.0005638200000000 ] - [ 0.0009800200000000, -0.0042161500000000, -0.0001311900000000 ] - [ 0.0023269500000000, -0.0008461200000000, 0.0000080300000000 ] - [ 0.0001431800000000, 0.0014720900000000, -0.0003605200000000 ] - [ -0.0076577900000000, -0.0012177000000000, 0.0014348500000000 ] - [ 0.0038652400000000, 0.0399555600000000, -0.0044697000000000 ] - [ -0.0019784900000000, -0.0007078000000000, -0.0020208700000000 ] - [ -0.0003359400000000, -0.0011991400000000, 0.0001928700000000 ] - [ 0.0009356000000000, 0.0005503700000000, 0.0002986100000000 ] - [ 0.0005746400000000, 0.0054958000000000, 0.0002079200000000 ] - [ 0.0009552300000000, 0.0005899300000000, 0.0009508200000000 ] - [ 0.0017202900000000, -0.0009361700000000, 0.0070736400000000 ] - [ -0.0007476900000000, 0.0030729200000000, 0.0000658800000000 ] - [ 0.0006813000000000, 0.0004952700000000, -0.0000985800000000 ] - [ -0.0021652400000000, 0.0012811100000000, 0.0002837400000000 ] - [ 0.0000513500000000, 0.0044076700000000, 0.0001989400000000 ] - [ 0.0142448000000000, 0.0298459800000000, -0.0121491700000000 ] - [ -0.0028650000000000, -0.0003987500000000, -0.0006151100000000 ] - [ -0.0007173000000000, -0.0004572200000000, -0.0002619000000000 ] - [ -0.0006344900000000, 0.0022465600000000, -0.0007621700000000 ] - [ -0.0016784100000000, 0.0001783600000000, 0.0008012000000000 ] - [ -0.0004650000000000, -0.0015378800000000, 0.0000224200000000 ] - [ 0.0002910700000000, -0.0009812500000000, -0.0000834300000000 ] - [ 0.0026274600000000, 0.0021754700000000, -0.0003495100000000 ] - [ 0.0001052400000000, -0.0000939200000000, 0.0000422000000000 ] - [ -0.0010129000000000, -0.0004769100000000, -0.0003643600000000 ] - [ 0.0000648800000000, 0.0003875500000000, -0.0004198100000000 ] - [ 0.0007673300000000, 0.0013749500000000, 0.0009294700000000 ] - [ -0.0002760200000000, -0.0011954900000000, 0.0002992400000000 ] - [ 0.0013311700000000, -0.0006222200000000, 0.0007726100000000 ] - [ 0.0002965100000000, -0.0000610700000000, 0.0002512300000000 ] - [ -0.0061015700000000, 0.0183413600000000, 0.0016810700000000 ] - [ 0.0019241000000000, -0.0002996400000000, 0.0017357200000000 ] - [ -0.0000195200000000, 0.0007498900000000, 0.0002623600000000 ] - [ -0.0003751900000000, 0.0012144000000000, 0.0011122300000000 ] - [ -0.0101814700000000, -0.0069607400000000, 0.0025617900000000 ] - [ -0.0319952900000000, 0.1281388900000000, 0.0363202500000000 ] - [ -0.0011052100000000, -0.0012931100000000, -0.0005596700000000 ] - [ -0.0008875600000000, -0.0029963200000000, -0.0001170700000000 ] - [ 0.0003938600000000, 0.0011694300000000, -0.0010112900000000 ] - [ 0.0003003300000000, 0.0012003700000000, -0.0008231500000000 ] - [ -0.0000043300000000, 0.0007994500000000, -0.0002749800000000 ] - [ 0.0007422600000000, 0.0023181800000000, -0.0013085400000000 ] - [ 0.0000049300000000, -0.0002210600000000, 0.0001770200000000 ] - [ 0.0015390700000000, 0.0011330400000000, 0.0008504700000000 ] - [ -0.0000427100000000, 0.0003659200000000, -0.0005531700000000 ] - [ 0.0004964500000000, 0.0011356400000000, -0.0000496400000000 ] - [ 0.0018183000000000, 0.0019534600000000, 0.0003161400000000 ] - [ 0.0011086700000000, 0.0002952200000000, 0.0005826500000000 ] - [ -0.0060736300000000, -0.0049784000000000, -0.0023017900000000 ] - [ -0.0016182900000000, 0.0024815600000000, -0.0015836300000000 ] - [ -0.0003190500000000, -0.0011295300000000, 0.0003305800000000 ] - [ -0.0010246500000000, -0.0003522400000000, -0.0016493300000000 ] - [ -0.0007121300000000, 0.0020391200000000, 0.0000938400000000 ] - [ 0.0021607000000000, 0.0186076100000000, 0.0103662800000000 ] - [ 0.0009087400000000, -0.0010513700000000, 0.0000287900000000 ] - [ 0.0010017500000000, -0.0065844400000000, 0.0094511900000000 ] - [ -0.0000479600000000, -0.0003371700000000, -0.0009231200000000 ] - [ -0.0013836600000000, -0.0038527200000000, 0.0048274000000000 ] - [ 0.0005363600000000, -0.0017547200000000, -0.0004188500000000 ] - [ 0.0349895100000000, 0.0568019400000000, -0.0439794200000000 ] - [ 0.0022815500000000, -0.0011944100000000, 0.0014242900000000 ] - [ 0.0024685700000000, -0.0108972800000000, -0.0026413700000000 ] - [ 0.0004173400000000, -0.0014108400000000, 0.0003464600000000 ] - [ 0.0010541100000000, -0.0000352500000000, 0.0001765400000000 ] - [ 0.0006051900000000, -0.0027123800000000, -0.0007471000000000 ] - [ -0.0003301800000000, -0.0011511500000000, 0.0005483400000000 ] - [ -0.0020277200000000, -0.0005836000000000, 0.0008179000000000 ] - [ -0.0000815700000000, -0.0009479000000000, -0.0002724000000000 ] - [ -0.0008495900000000, -0.0000016700000000, -0.0000804100000000 ] - [ -0.0023576700000000, 0.0027239000000000, -0.0003127200000000 ] - [ -0.0004220300000000, -0.0016130300000000, 0.0003195400000000 ] - [ -0.0003467500000000, -0.0033541600000000, -0.0001407700000000 ] - [ 0.0003021800000000, -0.0030491200000000, -0.0000761200000000 ] - [ -0.0001911600000000, -0.0009815300000000, -0.0005364100000000 ] - [ -0.0006080800000000, 0.0017901200000000, -0.0003066300000000 ] - [ 0.0012197200000000, -0.0022358200000000, 0.0005659600000000 ] - [ 0.0026906300000000, -0.0096098300000000, -0.0002497800000000 ] - [ -0.0002679400000000, -0.0029695000000000, 0.0012337000000000 ] - [ 0.0014271900000000, -0.0035249100000000, -0.0000204500000000 ] - [ 0.0012754800000000, -0.0001091100000000, 0.0015200200000000 ]- atom: 11 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000784900000000, 0.0014698900000000, 0.0000632900000000 ] - [ -0.0047968300000000, 0.0034776900000000, -0.0017711600000000 ] - [ 0.0072913300000000, 0.0064092400000000, -0.0094772000000000 ] - [ 0.0038761100000000, 0.0034715100000000, 0.0041843900000000 ] - [ -0.0005778100000000, -0.0049150000000000, -0.0020658500000000 ] - [ -0.0017346000000000, -0.0030599100000000, 0.0005524600000000 ] - [ 0.0006359400000000, -0.0013516700000000, 0.0001840300000000 ] - [ 0.0002568600000000, -0.0019989100000000, -0.0001520600000000 ] - [ -0.0002993400000000, -0.0020028200000000, -0.0003371800000000 ] - [ 0.0000780800000000, 0.0010821100000000, 0.0003794800000000 ] - [ 0.0016685800000000, 0.2513203400000000, 0.0011424200000000 ] - [ 0.0006745000000000, 0.0001045100000000, -0.0000654000000000 ] - [ -0.0052948200000000, -0.0032968300000000, 0.0024797400000000 ] - [ 0.0001119100000000, 0.0004733900000000, 0.0001495700000000 ] - [ 0.0004306100000000, 0.0041814800000000, -0.0002037600000000 ] - [ 0.0012639000000000, -0.0001892400000000, 0.0002485900000000 ] - [ -0.0006667900000000, 0.0017168200000000, 0.0004292400000000 ] - [ 0.0005568900000000, -0.0072388800000000, 0.0000204600000000 ] - [ 0.0001423600000000, -0.0010611600000000, 0.0003824400000000 ] - [ 0.0012969700000000, -0.0025985900000000, 0.0038842000000000 ] - [ -0.0045655100000000, 0.0005221100000000, -0.0025191300000000 ] - [ -0.0009476200000000, -0.0035356400000000, 0.0052328500000000 ] - [ 0.0000379400000000, -0.0014629400000000, -0.0003774900000000 ] - [ 0.0095476000000000, -0.0049824400000000, -0.0000154000000000 ] - [ -0.0005256700000000, 0.0045658400000000, 0.0000009800000000 ] - [ -0.0018794600000000, 0.0004743200000000, -0.0001481900000000 ] - [ -0.0001853400000000, -0.0006077800000000, -0.0004010500000000 ] - [ 0.0076713200000000, 0.0021767400000000, -0.0006807500000000 ] - [ -0.0044202800000000, -0.0399477400000000, 0.0047228400000000 ] - [ 0.0020182700000000, -0.0001296700000000, 0.0027993200000000 ] - [ -0.0001086400000000, 0.0015507900000000, -0.0000613100000000 ] - [ -0.0009731800000000, -0.0014187000000000, -0.0010527900000000 ] - [ -0.0001225800000000, -0.0051439900000000, -0.0003392100000000 ] - [ -0.0005077500000000, -0.0009363500000000, -0.0010898600000000 ] - [ -0.0017522500000000, 0.0018816900000000, -0.0078202600000000 ] - [ 0.0007887800000000, -0.0022112600000000, 0.0006987000000000 ] - [ -0.0011278300000000, -0.0008436900000000, 0.0002359600000000 ] - [ 0.0022070600000000, -0.0021551200000000, 0.0004725300000000 ] - [ -0.0004955500000000, -0.0040499300000000, -0.0000658900000000 ] - [ -0.0145520100000000, -0.0307850600000000, 0.0116535500000000 ] - [ 0.0018648800000000, -0.0004122900000000, 0.0003458700000000 ] - [ -0.0002685400000000, 0.0012748900000000, -0.0000053000000000 ] - [ 0.0006359600000000, -0.0021547600000000, 0.0013238400000000 ] - [ 0.0013473100000000, -0.0000849500000000, -0.0009269700000000 ] - [ 0.0001386700000000, 0.0014524100000000, -0.0001624100000000 ] - [ 0.0001937500000000, 0.0002002300000000, 0.0000499800000000 ] - [ -0.0026564000000000, -0.0017984600000000, -0.0001704500000000 ] - [ 0.0002165400000000, 0.0001778500000000, 0.0000902000000000 ] - [ 0.0016086500000000, -0.0000102700000000, -0.0010731000000000 ] - [ 0.0004218500000000, 0.0003981700000000, 0.0003862100000000 ] - [ -0.0007640900000000, -0.0018142500000000, -0.0014562900000000 ] - [ 0.0002809000000000, 0.0007793700000000, 0.0002225800000000 ] - [ -0.0003503400000000, -0.0001999500000000, -0.0005105900000000 ] - [ 0.0002639900000000, -0.0005762000000000, -0.0000371300000000 ] - [ 0.0054595200000000, -0.0188659300000000, -0.0003583700000000 ] - [ -0.0024278500000000, 0.0010740200000000, -0.0017216600000000 ] - [ 0.0003429500000000, -0.0008365300000000, -0.0001237400000000 ] - [ -0.0002287400000000, -0.0007192800000000, 0.0003356000000000 ] - [ 0.0095445100000000, 0.0064190400000000, -0.0011133000000000 ] - [ 0.0294223600000000, -0.1208723300000000, -0.0339148900000000 ] - [ 0.0005438900000000, 0.0006681900000000, 0.0003450400000000 ] - [ 0.0003200900000000, 0.0036226000000000, -0.0000940000000000 ] - [ -0.0008557500000000, -0.0019531500000000, 0.0010176700000000 ] - [ 0.0002990200000000, -0.0007045300000000, -0.0006236700000000 ] - [ 0.0000049400000000, -0.0008717000000000, -0.0002887200000000 ] - [ -0.0009950500000000, -0.0030139100000000, -0.0000348700000000 ] - [ -0.0000002500000000, 0.0006470300000000, 0.0003473400000000 ] - [ -0.0005083000000000, -0.0003200300000000, -0.0005764900000000 ] - [ -0.0002342500000000, 0.0003349300000000, -0.0007657800000000 ] - [ 0.0000632600000000, -0.0005088800000000, 0.0002625700000000 ] - [ -0.0018177000000000, -0.0020205000000000, 0.0002455900000000 ] - [ -0.0008288900000000, 0.0004073100000000, 0.0007320600000000 ] - [ 0.0051114200000000, 0.0041399500000000, 0.0020221500000000 ] - [ 0.0006037600000000, -0.0016665700000000, 0.0012766500000000 ] - [ 0.0003205200000000, 0.0011989500000000, 0.0002319300000000 ] - [ 0.0007045100000000, 0.0004342100000000, 0.0015219700000000 ] - [ 0.0003792400000000, -0.0021240800000000, -0.0002320100000000 ] - [ -0.0014547900000000, -0.0191513400000000, -0.0095261900000000 ] - [ -0.0009100600000000, 0.0014803500000000, -0.0005528200000000 ] - [ -0.0006681800000000, 0.0066299700000000, -0.0092824200000000 ] - [ 0.0006438600000000, -0.0001609200000000, -0.0005233200000000 ] - [ 0.0018807900000000, 0.0045900000000000, -0.0048608300000000 ] - [ -0.0005398400000000, 0.0013345100000000, -0.0001048500000000 ] - [ -0.0365415000000000, -0.0580990300000000, 0.0464747700000000 ] - [ -0.0012932000000000, 0.0003847000000000, -0.0011489800000000 ] - [ -0.0019042000000000, 0.0103256300000000, 0.0028590100000000 ] - [ -0.0001370300000000, 0.0007128700000000, 0.0009710300000000 ] - [ -0.0015407600000000, 0.0008227500000000, -0.0001395500000000 ] - [ -0.0002809200000000, 0.0026271200000000, 0.0008814100000000 ] - [ -0.0002693600000000, 0.0016461600000000, 0.0008986300000000 ] - [ 0.0014345300000000, 0.0000843500000000, 0.0006285700000000 ] - [ 0.0000805200000000, 0.0010199000000000, -0.0002901000000000 ] - [ 0.0002865400000000, -0.0006379500000000, -0.0001325600000000 ] - [ 0.0017915800000000, -0.0021042700000000, 0.0000983100000000 ] - [ -0.0000614500000000, 0.0008322900000000, -0.0002841500000000 ] - [ 0.0009470400000000, 0.0038588100000000, -0.0013094600000000 ] - [ -0.0003044500000000, 0.0029659900000000, -0.0004802700000000 ] - [ -0.0000869900000000, 0.0002851400000000, -0.0007811000000000 ] - [ 0.0006197500000000, -0.0014088800000000, 0.0008347400000000 ] - [ -0.0002309200000000, 0.0030548400000000, -0.0003030400000000 ] - [ -0.0029454200000000, 0.0104019500000000, -0.0011384500000000 ] - [ 0.0008246800000000, 0.0035948900000000, -0.0010116900000000 ] - [ -0.0014445000000000, 0.0034549000000000, 0.0005874400000000 ] - [ -0.0009947100000000, 0.0007994700000000, -0.0002047300000000 ]- atom: 11 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ -0.0003065900000000, -0.0007904400000000, -0.0000242000000000 ] - [ 0.0027154700000000, -0.0002572100000000, -0.0005676700000000 ] - [ -0.0076088100000000, 0.0047681000000000, 0.0119374200000000 ] - [ 0.0067683900000000, -0.0065124100000000, -0.0002032300000000 ] - [ 0.0006764200000000, 0.0004697200000000, -0.0022859300000000 ] - [ -0.0017464300000000, -0.0008915400000000, 0.0008628800000000 ] - [ 0.0005017900000000, 0.0001618300000000, 0.0001674900000000 ] - [ -0.0002058600000000, 0.0004008800000000, -0.0000060000000000 ] - [ 0.0004845200000000, -0.0000061700000000, 0.0003307200000000 ] - [ -0.0011300400000000, 0.0007127300000000, -0.0003552800000000 ] - [ 0.0659272800000000, -0.0020080300000000, -0.2830275000000000 ] - [ 0.0005171000000000, -0.0007024300000000, 0.0004337200000000 ] - [ 0.0010369200000000, -0.0007382800000000, -0.0009053000000000 ] - [ -0.0000634100000000, 0.0004085900000000, 0.0001120100000000 ] - [ -0.0052405300000000, 0.0002228800000000, 0.0043729400000000 ] - [ -0.0006023400000000, -0.0005121800000000, -0.0006299200000000 ] - [ 0.0028260100000000, 0.0016602600000000, 0.0042832200000000 ] - [ -0.0005244500000000, 0.0013663300000000, -0.0000917000000000 ] - [ -0.0001164400000000, 0.0001616800000000, 0.0002623000000000 ] - [ -0.0016055000000000, 0.0030463900000000, 0.0082913400000000 ] - [ -0.0021249700000000, 0.0017358000000000, -0.0036919200000000 ] - [ -0.0001867900000000, -0.0016989600000000, 0.0002394800000000 ] - [ -0.0002843000000000, 0.0001342100000000, -0.0004795800000000 ] - [ 0.0044416600000000, 0.0013316700000000, -0.0023462400000000 ] - [ -0.0015702400000000, 0.0004925000000000, -0.0012102400000000 ] - [ -0.0002543800000000, -0.0008530300000000, 0.0010979300000000 ] - [ 0.0000849600000000, 0.0000485000000000, -0.0003945600000000 ] - [ -0.0116897200000000, 0.0033886500000000, 0.0007272500000000 ] - [ 0.0044505200000000, 0.0057289300000000, -0.0087910100000000 ] - [ 0.0008126000000000, -0.0013314600000000, 0.0020994700000000 ] - [ 0.0008619300000000, 0.0002658200000000, 0.0001672500000000 ] - [ 0.0000134800000000, -0.0007715700000000, -0.0001729800000000 ] - [ 0.0010478100000000, -0.0000596800000000, -0.0000490900000000 ] - [ 0.0006982300000000, 0.0008201500000000, -0.0001174000000000 ] - [ -0.0021446000000000, 0.0111382400000000, 0.0388602600000000 ] - [ -0.0005967100000000, -0.0001801100000000, -0.0001309800000000 ] - [ -0.0011272900000000, 0.0001894000000000, 0.0000137100000000 ] - [ -0.0005626200000000, -0.0010258500000000, 0.0014725100000000 ] - [ -0.0000926600000000, 0.0002424300000000, 0.0010444000000000 ] - [ -0.0035566700000000, -0.0267523600000000, -0.0009502500000000 ] - [ -0.0009246700000000, -0.0000903100000000, -0.0001045200000000 ] - [ -0.0006350200000000, 0.0004776400000000, -0.0002656900000000 ] - [ 0.0003651700000000, 0.0005456000000000, -0.0013036500000000 ] - [ -0.0001800000000000, 0.0005977500000000, -0.0001101600000000 ] - [ -0.0003919000000000, 0.0000204100000000, -0.0002910200000000 ] - [ 0.0002628500000000, -0.0003210800000000, 0.0000698600000000 ] - [ 0.0003544200000000, -0.0018614200000000, 0.0006971900000000 ] - [ 0.0003991300000000, -0.0001953400000000, 0.0002333400000000 ] - [ 0.0003676400000000, 0.0003717100000000, -0.0017005400000000 ] - [ 0.0001840800000000, 0.0005761400000000, -0.0002679500000000 ] - [ -0.0003277900000000, -0.0001978900000000, -0.0024519400000000 ] - [ 0.0000351700000000, -0.0000012600000000, 0.0001973200000000 ] - [ 0.0002233100000000, -0.0003811500000000, -0.0002086200000000 ] - [ 0.0006520700000000, -0.0007926200000000, 0.0000484000000000 ] - [ -0.0159567300000000, 0.0017794900000000, 0.0179187600000000 ] - [ -0.0012766500000000, 0.0004203800000000, -0.0003146600000000 ] - [ -0.0000659000000000, -0.0000679700000000, -0.0000356800000000 ] - [ -0.0017851800000000, 0.0000164200000000, 0.0000801400000000 ] - [ -0.0042975300000000, -0.0014779700000000, 0.0026894200000000 ] - [ -0.0176476000000000, 0.0453464600000000, 0.0329364100000000 ] - [ -0.0003459400000000, -0.0000835900000000, -0.0004929600000000 ] - [ -0.0006049000000000, 0.0003431500000000, 0.0001176300000000 ] - [ 0.0017911300000000, -0.0005401300000000, 0.0003275800000000 ] - [ 0.0007514900000000, 0.0002319700000000, -0.0006036300000000 ] - [ -0.0002620000000000, 0.0002080800000000, -0.0003598100000000 ] - [ 0.0064588900000000, 0.0007474600000000, -0.0109541800000000 ] - [ -0.0001137300000000, 0.0005719900000000, 0.0003111100000000 ] - [ 0.0020200600000000, 0.0007402200000000, 0.0003972000000000 ] - [ -0.0000356500000000, 0.0005438000000000, -0.0005539000000000 ] - [ 0.0000661600000000, -0.0000527900000000, 0.0001659500000000 ] - [ 0.0001618700000000, -0.0000477700000000, 0.0016294400000000 ] - [ 0.0000169500000000, 0.0011960700000000, -0.0002176400000000 ] - [ 0.0047637600000000, 0.0054902800000000, 0.0042538100000000 ] - [ -0.0051189300000000, 0.0014642700000000, -0.0103191900000000 ] - [ 0.0002414600000000, -0.0003184600000000, 0.0000061500000000 ] - [ -0.0005204500000000, -0.0007347200000000, 0.0011083100000000 ] - [ 0.0014763700000000, -0.0000279900000000, -0.0017718500000000 ] - [ 0.0322619100000000, 0.0113999300000000, 0.1233235300000000 ] - [ 0.0001911100000000, 0.0007770600000000, 0.0001253400000000 ] - [ 0.0002355200000000, 0.0004152900000000, 0.0060181800000000 ] - [ 0.0002259900000000, -0.0004916500000000, -0.0007237200000000 ] - [ 0.0015715200000000, 0.0054026000000000, -0.0072745600000000 ] - [ 0.0001320500000000, 0.0001838800000000, -0.0004186300000000 ] - [ -0.0555218600000000, -0.0552403200000000, 0.0820697100000000 ] - [ 0.0011448200000000, 0.0001234100000000, -0.0009390700000000 ] - [ 0.0007006400000000, -0.0043364200000000, -0.0006607500000000 ] - [ 0.0004487000000000, -0.0001126000000000, 0.0008201600000000 ] - [ 0.0004233900000000, 0.0001659300000000, -0.0002566100000000 ] - [ 0.0001931000000000, -0.0001858800000000, -0.0007571400000000 ] - [ -0.0003743300000000, 0.0002171400000000, 0.0005110800000000 ] - [ 0.0010104700000000, -0.0004522400000000, 0.0009279800000000 ] - [ 0.0001525300000000, -0.0000318300000000, -0.0002611200000000 ] - [ -0.0007438800000000, -0.0013953100000000, -0.0007799400000000 ] - [ -0.0001978900000000, -0.0005793600000000, 0.0017201900000000 ] - [ -0.0000573800000000, -0.0002562900000000, 0.0003037800000000 ] - [ -0.0001726500000000, 0.0001707800000000, -0.0004882800000000 ] - [ 0.0000877600000000, -0.0014341500000000, -0.0014230800000000 ] - [ -0.0000942500000000, -0.0002363600000000, -0.0006572500000000 ] - [ 0.0027954400000000, -0.0093827800000000, -0.0073952600000000 ] - [ 0.0009465600000000, 0.0005195600000000, 0.0005476400000000 ] - [ -0.0059592000000000, 0.0060127500000000, 0.0045629800000000 ] - [ 0.0002686200000000, 0.0004735700000000, 0.0001280600000000 ] - [ -0.0010713700000000, -0.0000414700000000, 0.0006626000000000 ] - [ 0.0007775000000000, 0.0000140100000000, -0.0008915500000000 ]- atom: 11 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ 0.0007630700000000, 0.0005828300000000, 0.0001264100000000 ] - [ -0.0031526700000000, 0.0004682600000000, 0.0004483300000000 ] - [ 0.0079732600000000, -0.0044857100000000, -0.0117969100000000 ] - [ -0.0072280900000000, 0.0062980300000000, 0.0001233500000000 ] - [ -0.0002260100000000, -0.0006782300000000, 0.0023844000000000 ] - [ 0.0012945300000000, 0.0011003000000000, -0.0009577200000000 ] - [ -0.0000477800000000, 0.0000453100000000, -0.0000745300000000 ] - [ -0.0002460200000000, -0.0006077200000000, -0.0000837900000000 ] - [ 0.0000159800000000, 0.0003321800000000, -0.0003546300000000 ] - [ 0.0006244900000000, -0.0003870000000000, 0.0003708700000000 ] - [ -0.0585715700000000, 0.0058900000000000, 0.2883434300000000 ] - [ -0.0002316100000000, 0.0002043200000000, 0.0001524500000000 ] - [ -0.0005408900000000, 0.0004137500000000, 0.0008930700000000 ] - [ -0.0004324700000000, -0.0007320000000000, -0.0000871200000000 ] - [ 0.0049969500000000, 0.0002769400000000, -0.0049437400000000 ] - [ 0.0003194000000000, 0.0000131100000000, 0.0000384500000000 ] - [ -0.0023224600000000, -0.0013347400000000, -0.0043033600000000 ] - [ 0.0000272600000000, -0.0010505100000000, 0.0001127500000000 ] - [ 0.0004020400000000, 0.0003363100000000, 0.0003258700000000 ] - [ 0.0018924800000000, -0.0035629300000000, -0.0077220700000000 ] - [ 0.0026261400000000, -0.0020521400000000, 0.0036710200000000 ] - [ -0.0003168600000000, 0.0013839500000000, -0.0002172700000000 ] - [ 0.0000001800000000, 0.0003634300000000, -0.0001072100000000 ] - [ -0.0047279100000000, -0.0018053900000000, 0.0017498700000000 ] - [ 0.0020199300000000, -0.0001359700000000, 0.0010629600000000 ] - [ 0.0007076000000000, 0.0005197000000000, -0.0012305400000000 ] - [ -0.0001310100000000, 0.0008175100000000, -0.0003660700000000 ] - [ 0.0117431200000000, -0.0025476200000000, 0.0001170000000000 ] - [ -0.0049071300000000, -0.0061444900000000, 0.0089681400000000 ] - [ -0.0007604700000000, 0.0004337000000000, -0.0013451700000000 ] - [ -0.0013025700000000, 0.0000854200000000, -0.0000345700000000 ] - [ -0.0000572500000000, -0.0000949700000000, -0.0005882000000000 ] - [ -0.0006069900000000, 0.0004127400000000, -0.0000857700000000 ] - [ -0.0002506400000000, -0.0011751300000000, -0.0000200100000000 ] - [ 0.0019053500000000, -0.0103160200000000, -0.0398259300000000 ] - [ 0.0006408400000000, 0.0010445700000000, 0.0008917500000000 ] - [ 0.0006840800000000, -0.0005406400000000, 0.0001244300000000 ] - [ 0.0005971400000000, 0.0001615500000000, -0.0007156300000000 ] - [ -0.0003582600000000, 0.0001167900000000, -0.0009078500000000 ] - [ 0.0034623600000000, 0.0258617700000000, 0.0002068000000000 ] - [ -0.0000545900000000, -0.0007294600000000, -0.0001596900000000 ] - [ -0.0003489300000000, 0.0003402200000000, -0.0000009400000000 ] - [ -0.0003772300000000, -0.0004843000000000, 0.0018593900000000 ] - [ -0.0001460900000000, -0.0005172200000000, -0.0000316000000000 ] - [ 0.0000683000000000, -0.0001061100000000, 0.0001620300000000 ] - [ 0.0002253900000000, -0.0004582500000000, -0.0000998700000000 ] - [ -0.0003514900000000, 0.0022540200000000, -0.0012387800000000 ] - [ -0.0000757900000000, 0.0002800800000000, -0.0001038300000000 ] - [ 0.0002276900000000, -0.0008782100000000, 0.0002547500000000 ] - [ 0.0003047900000000, 0.0002038500000000, 0.0002371700000000 ] - [ 0.0003024600000000, -0.0002058300000000, 0.0019169100000000 ] - [ -0.0000278600000000, -0.0004171700000000, 0.0003258600000000 ] - [ 0.0007518200000000, -0.0004333600000000, 0.0004704400000000 ] - [ -0.0000918500000000, 0.0001599700000000, 0.0001657500000000 ] - [ 0.0153897900000000, -0.0024182200000000, -0.0165433500000000 ] - [ 0.0007866600000000, 0.0003619100000000, 0.0003586600000000 ] - [ 0.0003892500000000, -0.0000159600000000, 0.0001744500000000 ] - [ 0.0011829500000000, 0.0004820900000000, 0.0013670900000000 ] - [ 0.0037148600000000, 0.0009945600000000, -0.0012559700000000 ] - [ 0.0174992500000000, -0.0445919000000000, -0.0337578400000000 ] - [ -0.0002155900000000, -0.0005532100000000, 0.0002839500000000 ] - [ 0.0000483800000000, 0.0002861800000000, -0.0003322500000000 ] - [ -0.0022926100000000, -0.0002326300000000, -0.0003295400000000 ] - [ -0.0001522000000000, 0.0002656900000000, -0.0008406200000000 ] - [ 0.0002592300000000, -0.0002827000000000, -0.0002004900000000 ] - [ -0.0067190000000000, -0.0014308900000000, 0.0096327000000000 ] - [ 0.0001204600000000, -0.0001549500000000, 0.0002118300000000 ] - [ -0.0009971000000000, 0.0000810500000000, -0.0001317800000000 ] - [ -0.0002393400000000, 0.0001532100000000, -0.0007633300000000 ] - [ 0.0004900300000000, 0.0006853500000000, 0.0000468100000000 ] - [ -0.0001636500000000, -0.0000250600000000, -0.0010680300000000 ] - [ 0.0002604800000000, -0.0004991100000000, 0.0015342800000000 ] - [ -0.0057454200000000, -0.0063119100000000, -0.0045269900000000 ] - [ 0.0041148800000000, -0.0006382200000000, 0.0099728100000000 ] - [ -0.0002396500000000, 0.0003884000000000, 0.0005541600000000 ] - [ 0.0001976000000000, 0.0008188900000000, -0.0012397200000000 ] - [ -0.0017971500000000, -0.0000531600000000, 0.0016366800000000 ] - [ -0.0347987700000000, -0.0129646400000000, -0.1305076500000000 ] - [ -0.0001986400000000, -0.0003568200000000, -0.0006494400000000 ] - [ 0.0000934400000000, -0.0003423400000000, -0.0059045500000000 ] - [ 0.0003651000000000, -0.0000036400000000, -0.0007213800000000 ] - [ -0.0010787200000000, -0.0046532000000000, 0.0072805800000000 ] - [ -0.0001377300000000, -0.0006045500000000, -0.0001055900000000 ] - [ 0.0527437900000000, 0.0515358900000000, -0.0787769600000000 ] - [ -0.0001550000000000, -0.0009449900000000, 0.0012021900000000 ] - [ -0.0001493100000000, 0.0037455000000000, 0.0008872100000000 ] - [ -0.0001742200000000, -0.0005844100000000, 0.0004976500000000 ] - [ -0.0009078200000000, 0.0006111800000000, 0.0002914000000000 ] - [ 0.0001302800000000, 0.0001021400000000, 0.0008943600000000 ] - [ -0.0002228900000000, 0.0002784300000000, 0.0009351400000000 ] - [ -0.0016081200000000, -0.0000457500000000, 0.0005172200000000 ] - [ -0.0001532000000000, 0.0001062400000000, -0.0003008800000000 ] - [ 0.0001851100000000, 0.0007673800000000, 0.0005680000000000 ] - [ -0.0003657200000000, 0.0012090600000000, -0.0019346100000000 ] - [ -0.0004312200000000, -0.0005236100000000, -0.0002745900000000 ] - [ 0.0007707000000000, 0.0003281100000000, -0.0009579400000000 ] - [ -0.0000880300000000, 0.0013598400000000, 0.0008657800000000 ] - [ -0.0001800600000000, -0.0004598800000000, -0.0006607000000000 ] - [ -0.0027774200000000, 0.0098127700000000, 0.0079362100000000 ] - [ 0.0000363600000000, 0.0002995900000000, -0.0002846200000000 ] - [ 0.0056616300000000, -0.0053107800000000, -0.0058729000000000 ] - [ 0.0002905100000000, 0.0001534600000000, 0.0000844000000000 ] - [ 0.0010710800000000, -0.0000354000000000, -0.0000999800000000 ] - [ -0.0004974300000000, 0.0006915300000000, 0.0022072600000000 ]- atom: 25 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ 0.0074430500000000, -0.0096874600000000, 0.0095617600000000 ] - [ 0.0040801600000000, -0.0019860700000000, -0.0008534500000000 ] - [ 0.0063925800000000, 0.0050906000000000, 0.0063002400000000 ] - [ 0.0030978100000000, 0.0062761300000000, -0.0098301700000000 ] - [ 0.0013267100000000, -0.0014248600000000, -0.0003408700000000 ] - [ -0.0015349300000000, -0.0010405700000000, 0.0000754700000000 ] - [ 0.0007213800000000, 0.0016478900000000, -0.0012108600000000 ] - [ 0.0010221700000000, 0.0007641400000000, 0.0004938500000000 ] - [ 0.0013388700000000, -0.0001993800000000, 0.0000479600000000 ] - [ 0.0345514400000000, 0.0134878900000000, -0.0148432700000000 ] - [ 0.0073510400000000, 0.0010083400000000, -0.0001466700000000 ] - [ -0.0030455500000000, -0.0023521600000000, -0.0008141900000000 ] - [ 0.0028746700000000, -0.0009749700000000, -0.0000447700000000 ] - [ -0.0020358900000000, 0.0028642100000000, 0.0020796800000000 ] - [ 0.0036779600000000, 0.0003633900000000, 0.0015519300000000 ] - [ -0.0095349000000000, 0.0038703300000000, 0.0026643500000000 ] - [ -0.0051882800000000, -0.0023449900000000, 0.0048430200000000 ] - [ 0.0006028000000000, 0.0007541300000000, 0.0000889300000000 ] - [ -0.0019931200000000, 0.0005961500000000, 0.0007191000000000 ] - [ 0.0025695100000000, -0.0009814700000000, 0.0012542500000000 ] - [ -0.0012763600000000, -0.0195503700000000, -0.0022151100000000 ] - [ 0.0013938400000000, 0.0004877700000000, -0.0001070300000000 ] - [ -0.0020364500000000, -0.0000248800000000, -0.0005277400000000 ] - [ 0.0036465600000000, 0.0006553300000000, -0.0004827600000000 ] - [ -0.3732116300000000, 0.0039529400000000, 0.0121789700000000 ] - [ 0.0034014200000000, -0.0008629300000000, 0.0012650900000000 ] - [ -0.0007929500000000, -0.0005425600000000, -0.0000546600000000 ] - [ 0.0089329400000000, 0.0023890800000000, 0.0035196800000000 ] - [ 0.0032142300000000, 0.0022020400000000, -0.0000586700000000 ] - [ 0.0026733600000000, 0.0003813500000000, 0.0003457700000000 ] - [ -0.0093281700000000, -0.0006640000000000, -0.0068898700000000 ] - [ 0.0003909100000000, -0.0037770600000000, -0.0012850000000000 ] - [ 0.0021909700000000, 0.0002491100000000, 0.0000129900000000 ] - [ -0.0044501100000000, -0.0015017200000000, -0.0031974700000000 ] - [ 0.0036078800000000, -0.0007003000000000, -0.0011477900000000 ] - [ -0.0014841100000000, 0.0020603000000000, 0.0005367100000000 ] - [ -0.0080549600000000, 0.0116342600000000, 0.0041464100000000 ] - [ -0.0025462400000000, 0.0006298900000000, 0.0011302500000000 ] - [ 0.0014198100000000, -0.0001274300000000, 0.0001978800000000 ] - [ 0.0048560200000000, -0.0052299900000000, 0.0010439700000000 ] - [ -0.0018185500000000, 0.0014566400000000, 0.0001749800000000 ] - [ -0.0008363100000000, 0.0003568500000000, -0.0001978900000000 ] - [ -0.0018271900000000, 0.0003129600000000, 0.0000454200000000 ] - [ -0.0024323300000000, 0.0012408300000000, -0.0010708600000000 ] - [ -0.0008709400000000, -0.0000795500000000, -0.0002895600000000 ] - [ 0.0006346800000000, -0.0004153200000000, -0.0002724500000000 ] - [ -0.0025406700000000, -0.0015705000000000, -0.0003934500000000 ] - [ 0.0011596100000000, -0.0024632100000000, -0.0017100100000000 ] - [ -0.0021922000000000, -0.0005545800000000, -0.0013211100000000 ] - [ 0.0006173200000000, 0.0018020200000000, 0.0007730400000000 ] - [ -0.0015894600000000, -0.0005519400000000, -0.0004010500000000 ] - [ 0.0003640100000000, 0.0006750500000000, 0.0002879500000000 ] - [ -0.0004033100000000, -0.0010368100000000, -0.0003718000000000 ] - [ -0.0026527500000000, -0.0133933100000000, 0.0016522700000000 ] - [ -0.0058591500000000, 0.0000262800000000, 0.0008051100000000 ] - [ -0.0017349000000000, 0.0000050300000000, -0.0001227700000000 ] - [ -0.0042565300000000, 0.0007086000000000, 0.0106213200000000 ] - [ 0.0078732100000000, -0.0003166800000000, 0.0008752200000000 ] - [ -0.0032520100000000, -0.0005089600000000, 0.0006853900000000 ] - [ -0.0032793900000000, -0.0016944000000000, 0.0000222000000000 ] - [ -0.0010835900000000, 0.0000873200000000, -0.0002133700000000 ] - [ -0.0011401100000000, 0.0007125900000000, -0.0000098800000000 ] - [ -0.0031310200000000, -0.0007760000000000, -0.0024281000000000 ] - [ 0.1971221700000000, 0.0094552600000000, 0.0096962900000000 ] - [ 0.0025933200000000, 0.0015902200000000, -0.0005676500000000 ] - [ -0.0034198300000000, -0.0003641000000000, -0.0010868700000000 ] - [ 0.0007334700000000, 0.0014571100000000, 0.0001389300000000 ] - [ -0.0118488300000000, 0.0001872900000000, -0.0020682800000000 ] - [ 0.0047519500000000, 0.0039289200000000, -0.0009478600000000 ] - [ 0.0023733800000000, -0.0013562900000000, -0.0014398200000000 ] - [ 0.0383508100000000, 0.0424800000000000, -0.0150140300000000 ] - [ 0.0031676800000000, 0.0003527700000000, 0.0012606700000000 ] - [ -0.0025692600000000, 0.0040913800000000, -0.0008354100000000 ] - [ -0.0019800800000000, 0.0011315100000000, -0.0014327100000000 ] - [ 0.0010617200000000, 0.0009383100000000, 0.0007947300000000 ] - [ -0.0003356900000000, 0.0042532900000000, 0.0033882200000000 ] - [ 0.0445700800000000, -0.0050932600000000, 0.0577654400000000 ] - [ -0.0026702300000000, -0.0001177200000000, 0.0006813100000000 ] - [ 0.0002880800000000, -0.0030670700000000, 0.0000296100000000 ] - [ -0.0011478500000000, -0.0008821000000000, -0.0000268700000000 ] - [ 0.0037137600000000, -0.0010529900000000, -0.0003101400000000 ] - [ -0.0006883000000000, 0.0015536300000000, -0.0015170500000000 ] - [ 0.0008152900000000, -0.0008250800000000, -0.0005442600000000 ] - [ -0.0046879100000000, 0.0017022700000000, -0.0002146900000000 ] - [ 0.0003781100000000, -0.0019342800000000, 0.0002701000000000 ] - [ -0.0004796400000000, -0.0012962300000000, 0.0000745500000000 ] - [ 0.0022100800000000, -0.0008550700000000, 0.0004562800000000 ] - [ 0.0018817000000000, -0.0020041300000000, -0.0016261900000000 ] - [ -0.0002878000000000, -0.0000182000000000, -0.0002014400000000 ] - [ -0.0016339800000000, 0.0004152900000000, 0.0006512800000000 ] - [ 0.0085536500000000, 0.0023362100000000, -0.0021445800000000 ] - [ 0.0014634600000000, -0.0025149900000000, -0.0005928000000000 ] - [ 0.0022386300000000, 0.0023274300000000, -0.0009564700000000 ] - [ 0.0672293600000000, -0.0509017500000000, -0.0608722000000000 ] - [ 0.0003392200000000, -0.0005137300000000, 0.0003696400000000 ] - [ -0.0011377000000000, 0.0001414000000000, -0.0007581600000000 ] - [ -0.0007941300000000, 0.0004421900000000, -0.0002974600000000 ] - [ 0.0013465200000000, -0.0000472100000000, -0.0006200500000000 ] - [ -0.0012425800000000, 0.0011704600000000, 0.0004620300000000 ] - [ 0.0004698600000000, 0.0002804100000000, 0.0000110800000000 ] - [ -0.0033488800000000, 0.0014410200000000, -0.0002319400000000 ] - [ -0.0003273700000000, 0.0000818000000000, 0.0001987500000000 ] - [ -0.0011072200000000, -0.0004071900000000, 0.0003724800000000 ] - [ -0.0019578300000000, 0.0000782300000000, 0.0005370400000000 ]- atom: 25 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ -0.0070137200000000, 0.0094928300000000, -0.0094885700000000 ] - [ -0.0045292600000000, 0.0021943900000000, 0.0007563500000000 ] - [ -0.0059383000000000, -0.0048411900000000, -0.0061493600000000 ] - [ -0.0035840000000000, -0.0064536900000000, 0.0096936400000000 ] - [ -0.0008793400000000, 0.0012154300000000, 0.0004306000000000 ] - [ 0.0010737800000000, 0.0012486600000000, -0.0001683000000000 ] - [ -0.0002639500000000, -0.0014445600000000, 0.0013101700000000 ] - [ -0.0014713800000000, -0.0009729800000000, -0.0005878300000000 ] - [ -0.0008353500000000, 0.0005244800000000, -0.0000664900000000 ] - [ -0.0353598900000000, -0.0131876900000000, 0.0148306400000000 ] - [ -0.0070244300000000, -0.0004989500000000, 0.0007125400000000 ] - [ 0.0033408200000000, 0.0018551300000000, 0.0014083700000000 ] - [ -0.0023720000000000, 0.0006546400000000, 0.0000222700000000 ] - [ 0.0015504400000000, -0.0031884700000000, -0.0020542200000000 ] - [ -0.0039587300000000, 0.0001354400000000, -0.0021351900000000 ] - [ 0.0092757600000000, -0.0044271200000000, -0.0032339600000000 ] - [ 0.0056772700000000, 0.0026576700000000, -0.0048794800000000 ] - [ -0.0011077900000000, -0.0004285000000000, -0.0000684500000000 ] - [ 0.0022859700000000, -0.0000982700000000, -0.0001344200000000 ] - [ -0.0022845200000000, 0.0004819000000000, -0.0006597000000000 ] - [ 0.0017111100000000, 0.0191920500000000, 0.0021587100000000 ] - [ -0.0018992100000000, -0.0008086600000000, 0.0001257600000000 ] - [ 0.0017565700000000, 0.0005230800000000, -0.0000600300000000 ] - [ -0.0039220800000000, -0.0011543300000000, -0.0001080000000000 ] - [ 0.3875026800000000, -0.0013884800000000, -0.0100685000000000 ] - [ -0.0029508200000000, 0.0005075600000000, -0.0013992700000000 ] - [ 0.0007438400000000, 0.0014051600000000, -0.0007107100000000 ] - [ -0.0088756500000000, -0.0015156900000000, -0.0027506400000000 ] - [ -0.0036576800000000, -0.0025353600000000, 0.0001821700000000 ] - [ -0.0026205500000000, -0.0012477500000000, 0.0004212500000000 ] - [ 0.0089148700000000, 0.0010240100000000, 0.0070648100000000 ] - [ -0.0004314800000000, 0.0029140300000000, 0.0005310200000000 ] - [ -0.0017445600000000, 0.0001076500000000, -0.0001466500000000 ] - [ 0.0049099400000000, 0.0011569100000000, 0.0030703800000000 ] - [ -0.0036620900000000, 0.0015636400000000, 0.0003689600000000 ] - [ 0.0015248500000000, -0.0012045500000000, 0.0002203500000000 ] - [ 0.0076545600000000, -0.0120062300000000, -0.0040347200000000 ] - [ 0.0025857000000000, -0.0015053500000000, -0.0003884700000000 ] - [ -0.0018668800000000, 0.0004823900000000, -0.0000663300000000 ] - [ -0.0048971800000000, 0.0043017900000000, -0.0018002400000000 ] - [ 0.0008340900000000, -0.0022753600000000, -0.0004421400000000 ] - [ -0.0001467400000000, 0.0004630500000000, -0.0000681800000000 ] - [ 0.0018304700000000, -0.0002404700000000, 0.0005120200000000 ] - [ 0.0021096200000000, -0.0011571200000000, 0.0009390900000000 ] - [ 0.0005481100000000, -0.0000059300000000, 0.0001585400000000 ] - [ -0.0001494600000000, -0.0003640400000000, 0.0002411100000000 ] - [ 0.0025300700000000, 0.0019882000000000, -0.0001296000000000 ] - [ -0.0008445100000000, 0.0025489500000000, 0.0018447100000000 ] - [ 0.0027892800000000, 0.0000564000000000, -0.0001251800000000 ] - [ -0.0001290600000000, -0.0010241400000000, -0.0008079200000000 ] - [ 0.0015819400000000, 0.0001344300000000, -0.0001232300000000 ] - [ -0.0003556900000000, -0.0010965500000000, 0.0002320700000000 ] - [ 0.0013852000000000, 0.0002212600000000, 0.0006363300000000 ] - [ 0.0032289000000000, 0.0128015200000000, -0.0014291400000000 ] - [ 0.0061128400000000, -0.0007222000000000, 0.0005149000000000 ] - [ 0.0012462300000000, 0.0007759300000000, 0.0001491200000000 ] - [ 0.0046005800000000, -0.0007925200000000, -0.0105202200000000 ] - [ -0.0084886300000000, 0.0008160900000000, 0.0005734400000000 ] - [ 0.0026517600000000, 0.0000078700000000, 0.0007604600000000 ] - [ 0.0032596000000000, 0.0017482500000000, -0.0005801600000000 ] - [ 0.0005246600000000, -0.0007171600000000, 0.0000022300000000 ] - [ 0.0005817800000000, -0.0000841200000000, -0.0002030600000000 ] - [ 0.0026423700000000, -0.0000037900000000, 0.0024584800000000 ] - [ -0.2095059900000000, -0.0097517900000000, -0.0120132700000000 ] - [ -0.0026037200000000, -0.0016665900000000, 0.0000026500000000 ] - [ 0.0031453500000000, -0.0003324800000000, -0.0002301500000000 ] - [ -0.0007285800000000, -0.0010365700000000, 0.0003834000000000 ] - [ 0.0127674700000000, 0.0006256600000000, 0.0023269400000000 ] - [ -0.0050483300000000, -0.0032483700000000, -0.0003706500000000 ] - [ -0.0018242500000000, 0.0019902800000000, 0.0016563500000000 ] - [ -0.0387869200000000, -0.0424562800000000, 0.0154819000000000 ] - [ -0.0028913800000000, 0.0003461800000000, 0.0000581400000000 ] - [ 0.0016038500000000, -0.0048937900000000, 0.0005833000000000 ] - [ 0.0010287300000000, -0.0003134400000000, 0.0011932200000000 ] - [ -0.0010582000000000, -0.0008688700000000, -0.0002384100000000 ] - [ 0.0000260500000000, -0.0041965200000000, -0.0035342800000000 ] - [ -0.0453427900000000, 0.0049888700000000, -0.0573525500000000 ] - [ 0.0031535300000000, -0.0006608900000000, -0.0006876900000000 ] - [ -0.0002865700000000, 0.0035213600000000, -0.0005588600000000 ] - [ 0.0014762400000000, 0.0009628500000000, 0.0001676000000000 ] - [ -0.0031252800000000, 0.0005572500000000, -0.0011371900000000 ] - [ 0.0011826100000000, -0.0007628500000000, 0.0014743300000000 ] - [ -0.0008214400000000, 0.0004075300000000, 0.0000238300000000 ] - [ 0.0046538500000000, -0.0020917800000000, 0.0007300400000000 ] - [ 0.0006149700000000, 0.0011129200000000, 0.0000001700000000 ] - [ 0.0010436900000000, 0.0006561100000000, 0.0001381800000000 ] - [ -0.0019372500000000, 0.0001611300000000, 0.0008621800000000 ] - [ -0.0023608500000000, 0.0028053300000000, 0.0016823300000000 ] - [ 0.0006153200000000, -0.0000655200000000, 0.0003367700000000 ] - [ 0.0010390900000000, 0.0000805500000000, 0.0007934700000000 ] - [ -0.0091633400000000, -0.0028591200000000, 0.0035939200000000 ] - [ -0.0014723400000000, 0.0025940700000000, 0.0000350300000000 ] - [ -0.0028005200000000, -0.0029765000000000, 0.0007573200000000 ] - [ -0.0674437300000000, 0.0500668000000000, 0.0588652200000000 ] - [ -0.0008248400000000, -0.0002634700000000, -0.0003394900000000 ] - [ 0.0017364800000000, 0.0003544700000000, -0.0006852900000000 ] - [ 0.0007922300000000, -0.0005138000000000, -0.0002625400000000 ] - [ -0.0016249400000000, -0.0006503500000000, -0.0006978100000000 ] - [ 0.0012544600000000, -0.0007467600000000, 0.0000641200000000 ] - [ 0.0005211900000000, 0.0005416400000000, 0.0002560800000000 ] - [ 0.0030646700000000, -0.0007304700000000, -0.0010801000000000 ] - [ 0.0008891200000000, 0.0005476600000000, 0.0000138000000000 ] - [ 0.0011091000000000, 0.0003356000000000, 0.0001879800000000 ] - [ 0.0022325500000000, 0.0006203300000000, 0.0007779000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0051127200000000, -0.0040099600000000, -0.0017837800000000 ] - [ -0.0004282200000000, -0.0019111300000000, 0.0000296800000000 ] - [ 0.0046650700000000, -0.0045097200000000, 0.0054390400000000 ] - [ 0.0086647500000000, -0.0081177600000000, -0.0124219900000000 ] - [ -0.0010231600000000, 0.0033042800000000, 0.0005944100000000 ] - [ -0.0011930500000000, 0.0054738100000000, -0.0017400100000000 ] - [ 0.0009818900000000, 0.0025966700000000, -0.0002741800000000 ] - [ 0.0004074200000000, 0.0016267200000000, 0.0002071500000000 ] - [ 0.0000686400000000, 0.0011133000000000, -0.0000143000000000 ] - [ 0.0076199500000000, -0.0011300500000000, -0.0010957400000000 ] - [ -0.0006832200000000, -0.0041419100000000, 0.0004522300000000 ] - [ -0.0021917000000000, -0.0009180100000000, 0.0005455100000000 ] - [ -0.0004634900000000, 0.0008669700000000, -0.0008123900000000 ] - [ 0.0018956200000000, -0.0003326000000000, 0.0025664700000000 ] - [ -0.0000771000000000, -0.0011237200000000, -0.0003726700000000 ] - [ -0.0046378500000000, 0.0398947300000000, 0.0048110800000000 ] - [ -0.0011496000000000, -0.0003091800000000, -0.0080952300000000 ] - [ 0.0007662800000000, 0.0023616400000000, 0.0004819500000000 ] - [ -0.0005877000000000, 0.0055639400000000, -0.0000930900000000 ] - [ -0.0004256700000000, 0.0005168500000000, -0.0008259500000000 ] - [ -0.0119912800000000, 0.0310033900000000, 0.0107331100000000 ] - [ 0.0019670400000000, 0.0014582800000000, 0.0001027700000000 ] - [ -0.0007847400000000, 0.0044800600000000, -0.0004808400000000 ] - [ -0.0010063200000000, 0.0004241200000000, -0.0000919500000000 ] - [ -0.0002549700000000, -0.3360938100000000, 0.0008398800000000 ] - [ 0.0009044300000000, -0.0008357200000000, -0.0004207200000000 ] - [ -0.0008430800000000, 0.0031887700000000, -0.0006820400000000 ] - [ 0.0006122800000000, -0.0008485600000000, 0.0009878000000000 ] - [ 0.0021435900000000, -0.0001485100000000, 0.0006643500000000 ] - [ 0.0006424800000000, -0.0010660600000000, 0.0004801600000000 ] - [ 0.0006362000000000, -0.0056821900000000, 0.0003585200000000 ] - [ -0.0073611900000000, 0.0030635600000000, 0.0025729100000000 ] - [ 0.0002915400000000, 0.0019987600000000, -0.0000329900000000 ] - [ 0.0015582600000000, 0.0036102500000000, 0.0036510000000000 ] - [ -0.0013310300000000, -0.0016372200000000, 0.0003334200000000 ] - [ 0.0010664700000000, 0.0097850100000000, 0.0004346900000000 ] - [ 0.0115306100000000, 0.0061509600000000, 0.0004470600000000 ] - [ -0.0005854600000000, 0.0035661300000000, 0.0070236500000000 ] - [ 0.0000819300000000, 0.0024047100000000, 0.0000671900000000 ] - [ -0.0062137500000000, -0.0003014400000000, -0.0034749000000000 ] - [ 0.0022260800000000, -0.0001737500000000, 0.0004938700000000 ] - [ -0.0001058100000000, -0.0006544200000000, 0.0001092200000000 ] - [ -0.0000416200000000, 0.0010482800000000, 0.0002608100000000 ] - [ -0.0001134100000000, 0.0001370000000000, 0.0003936600000000 ] - [ -0.0002215900000000, -0.0007810400000000, 0.0000136600000000 ] - [ 0.0006671700000000, -0.0020330400000000, -0.0000548000000000 ] - [ -0.0001774200000000, 0.0005947900000000, -0.0004650600000000 ] - [ -0.0023973800000000, -0.0009302800000000, -0.0017307900000000 ] - [ -0.0007765300000000, -0.0001842300000000, -0.0006014600000000 ] - [ 0.0020674900000000, 0.0006374900000000, -0.0013783300000000 ] - [ -0.0002602100000000, 0.0006333900000000, -0.0001172400000000 ] - [ 0.0009372100000000, -0.0041954900000000, 0.0001191900000000 ] - [ -0.0004985500000000, -0.0006325000000000, -0.0005661800000000 ] - [ -0.0028042200000000, 0.0003834700000000, 0.0001315100000000 ] - [ -0.0000560000000000, 0.0007409000000000, 0.0007941400000000 ] - [ -0.0002999800000000, 0.0002346700000000, 0.0000139300000000 ] - [ -0.0006617800000000, 0.0018492700000000, 0.0009903200000000 ] - [ -0.0011417900000000, 0.0034816200000000, 0.0013033200000000 ] - [ -0.0008925600000000, -0.0002448900000000, 0.0006240500000000 ] - [ -0.0022695800000000, 0.0020029500000000, -0.0004887200000000 ] - [ -0.0003073800000000, -0.0006007800000000, -0.0000718400000000 ] - [ -0.0000250500000000, -0.0008121900000000, -0.0001390900000000 ] - [ -0.0000804400000000, 0.0005089500000000, -0.0003077000000000 ] - [ 0.0084600200000000, 0.0253084600000000, -0.0022450100000000 ] - [ 0.0007583400000000, 0.0030677600000000, 0.0010798800000000 ] - [ 0.0001050000000000, 0.0008143300000000, -0.0011658800000000 ] - [ 0.0010020800000000, -0.0011899100000000, 0.0005304100000000 ] - [ -0.0008175100000000, 0.0011302700000000, -0.0006903700000000 ] - [ 0.0111838800000000, -0.0065952500000000, -0.0026040100000000 ] - [ -0.0007205800000000, 0.0026655000000000, -0.0016397100000000 ] - [ 0.0412659600000000, 0.1692819500000000, -0.0450032100000000 ] - [ 0.0015802000000000, -0.0000463500000000, 0.0001623300000000 ] - [ 0.0052283700000000, -0.0055372700000000, 0.0019594500000000 ] - [ 0.0007698600000000, 0.0028333900000000, 0.0017273500000000 ] - [ -0.0000758700000000, -0.0036342300000000, -0.0000157600000000 ] - [ 0.0014953500000000, -0.0048264900000000, -0.0046686600000000 ] - [ -0.0040560200000000, 0.0264609400000000, -0.0164803100000000 ] - [ 0.0008749500000000, 0.0020251100000000, -0.0002973500000000 ] - [ -0.0023871800000000, -0.0113328100000000, 0.0024725700000000 ] - [ -0.0014285200000000, -0.0004325700000000, -0.0002625600000000 ] - [ -0.0008277700000000, -0.0010503100000000, -0.0016950800000000 ] - [ 0.0012040900000000, -0.0001341100000000, 0.0017163800000000 ] - [ 0.0007582200000000, -0.0043876000000000, -0.0018756100000000 ] - [ 0.0026135500000000, 0.0019383100000000, 0.0006988800000000 ] - [ -0.0015830500000000, -0.0012681600000000, -0.0012370300000000 ] - [ -0.0008375500000000, -0.0012824100000000, -0.0001851800000000 ] - [ 0.0013668600000000, -0.0045618200000000, -0.0001731700000000 ] - [ -0.0013446100000000, -0.0062066700000000, -0.0104285700000000 ] - [ 0.0002341900000000, -0.0013850100000000, -0.0003161800000000 ] - [ -0.0003266100000000, -0.0004703600000000, 0.0005655200000000 ] - [ -0.0054688000000000, -0.0113001700000000, 0.0012900500000000 ] - [ -0.0017141300000000, -0.0044071000000000, 0.0002829800000000 ] - [ -0.0000780500000000, -0.0004865400000000, 0.0010537600000000 ] - [ -0.0492504100000000, 0.0848711500000000, 0.0667506500000000 ] - [ -0.0007659900000000, -0.0035440500000000, 0.0013049500000000 ] - [ -0.0000658500000000, -0.0008871600000000, -0.0004316300000000 ] - [ 0.0003226100000000, -0.0014388000000000, -0.0003325800000000 ] - [ 0.0000646700000000, -0.0019263100000000, -0.0004528000000000 ] - [ 0.0006147900000000, 0.0007628500000000, 0.0002500600000000 ] - [ -0.0008166400000000, -0.0027285000000000, -0.0007163900000000 ] - [ 0.0018481600000000, -0.0001290300000000, -0.0008298500000000 ] - [ -0.0003479700000000, -0.0013179900000000, 0.0002611800000000 ] - [ -0.0000160400000000, -0.0012322000000000, 0.0003162200000000 ] - [ 0.0002521900000000, 0.0002336500000000, 0.0008865400000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0055587700000000, 0.0037694200000000, 0.0018655200000000 ] - [ -0.0000247400000000, 0.0021075900000000, -0.0001226700000000 ] - [ -0.0042027300000000, 0.0046827600000000, -0.0053370400000000 ] - [ -0.0091312500000000, 0.0078692700000000, 0.0123455800000000 ] - [ 0.0014781100000000, -0.0035076000000000, -0.0005034400000000 ] - [ 0.0007578000000000, -0.0052803900000000, 0.0016652600000000 ] - [ -0.0005374100000000, -0.0023859500000000, 0.0003783300000000 ] - [ -0.0008694000000000, -0.0018318700000000, -0.0003049300000000 ] - [ 0.0004254100000000, -0.0007950000000000, -0.0000067100000000 ] - [ -0.0081085700000000, 0.0015191600000000, 0.0011530700000000 ] - [ 0.0009551900000000, 0.0046376500000000, 0.0001267200000000 ] - [ 0.0024764200000000, 0.0004050200000000, 0.0000518400000000 ] - [ 0.0009539700000000, -0.0011942500000000, 0.0007857300000000 ] - [ -0.0023903800000000, 0.0000361900000000, -0.0025631400000000 ] - [ -0.0002109400000000, 0.0016206200000000, -0.0002133100000000 ] - [ 0.0044658400000000, -0.0400105000000000, -0.0055151600000000 ] - [ 0.0016191300000000, 0.0006833700000000, 0.0080986300000000 ] - [ -0.0012637500000000, -0.0020444400000000, -0.0004602100000000 ] - [ 0.0008748200000000, -0.0050734700000000, 0.0006709400000000 ] - [ 0.0007077100000000, -0.0010059400000000, 0.0014191400000000 ] - [ 0.0127077100000000, -0.0314309100000000, -0.0109970400000000 ] - [ -0.0024636900000000, -0.0017862400000000, -0.0000759600000000 ] - [ 0.0004991800000000, -0.0039802700000000, -0.0000996400000000 ] - [ 0.0007189700000000, -0.0009139600000000, -0.0004973300000000 ] - [ -0.0055429000000000, 0.3279423900000000, 0.0065212700000000 ] - [ -0.0004654500000000, 0.0004780200000000, 0.0002871200000000 ] - [ 0.0008030200000000, -0.0023272100000000, -0.0000836400000000 ] - [ -0.0005674200000000, 0.0017149900000000, -0.0002250500000000 ] - [ -0.0025955600000000, -0.0002180900000000, -0.0005354200000000 ] - [ -0.0006028400000000, 0.0002157400000000, 0.0002790100000000 ] - [ -0.0010533500000000, 0.0060289300000000, -0.0002289600000000 ] - [ 0.0072592800000000, -0.0039231500000000, -0.0033012300000000 ] - [ 0.0001509700000000, -0.0016498300000000, -0.0001039900000000 ] - [ -0.0011103400000000, -0.0039516300000000, -0.0037721300000000 ] - [ 0.0012582000000000, 0.0025138000000000, -0.0010974700000000 ] - [ -0.0010143900000000, -0.0089277100000000, 0.0003152900000000 ] - [ -0.0121118500000000, -0.0065205600000000, -0.0003258400000000 ] - [ 0.0006188100000000, -0.0044308200000000, -0.0061987300000000 ] - [ -0.0005279000000000, -0.0020564900000000, 0.0000723000000000 ] - [ 0.0061889100000000, -0.0005375600000000, 0.0027216300000000 ] - [ -0.0031928500000000, -0.0006400000000000, -0.0007534000000000 ] - [ -0.0008750400000000, 0.0014734800000000, -0.0003734300000000 ] - [ 0.0000461100000000, -0.0009717600000000, 0.0002984400000000 ] - [ -0.0002107400000000, -0.0000469700000000, -0.0005213200000000 ] - [ -0.0001004600000000, 0.0006967600000000, -0.0001453900000000 ] - [ -0.0001762900000000, 0.0012557500000000, 0.0000316000000000 ] - [ 0.0001701500000000, -0.0001842700000000, -0.0000557100000000 ] - [ 0.0027393700000000, 0.0010069900000000, 0.0018889200000000 ] - [ 0.0013728200000000, -0.0003065200000000, -0.0008412400000000 ] - [ -0.0015725600000000, 0.0001496300000000, 0.0013337700000000 ] - [ 0.0002545000000000, -0.0010586200000000, -0.0004060900000000 ] - [ -0.0009214300000000, 0.0037723100000000, 0.0003983700000000 ] - [ 0.0014840500000000, -0.0001929600000000, 0.0008364300000000 ] - [ 0.0033879800000000, -0.0010475500000000, 0.0000705800000000 ] - [ 0.0003310700000000, -0.0014380500000000, 0.0005272400000000 ] - [ -0.0001846200000000, 0.0005416300000000, 0.0000170700000000 ] - [ 0.0009634600000000, -0.0019372500000000, -0.0008396500000000 ] - [ 0.0005235800000000, -0.0029845500000000, 0.0001563100000000 ] - [ 0.0003028500000000, -0.0002468100000000, 0.0008201300000000 ] - [ 0.0022690700000000, -0.0019200400000000, -0.0000676400000000 ] - [ -0.0002495300000000, -0.0000214900000000, -0.0001395400000000 ] - [ -0.0005317100000000, 0.0014430400000000, -0.0000717000000000 ] - [ -0.0004068100000000, -0.0012894300000000, 0.0003354600000000 ] - [ -0.0067151300000000, -0.0246171800000000, 0.0008159300000000 ] - [ -0.0007659800000000, -0.0031270000000000, -0.0016394200000000 ] - [ -0.0003712500000000, -0.0015104700000000, -0.0001531400000000 ] - [ -0.0009958200000000, 0.0016179800000000, -0.0000030600000000 ] - [ 0.0017752800000000, -0.0003180100000000, 0.0009522800000000 ] - [ -0.0113862400000000, 0.0072272400000000, 0.0012764500000000 ] - [ 0.0012686900000000, -0.0020507800000000, 0.0018516200000000 ] - [ -0.0380715800000000, -0.1603988600000000, 0.0419996300000000 ] - [ -0.0013011400000000, 0.0007533500000000, 0.0011411800000000 ] - [ -0.0062458100000000, 0.0047107900000000, -0.0022144200000000 ] - [ -0.0017311800000000, -0.0020177200000000, -0.0019701100000000 ] - [ 0.0000786100000000, 0.0036992100000000, 0.0005685100000000 ] - [ -0.0018273700000000, 0.0048721300000000, 0.0045331600000000 ] - [ 0.0034384400000000, -0.0262180400000000, 0.0153414700000000 ] - [ -0.0003755700000000, -0.0028049400000000, 0.0002683500000000 ] - [ 0.0023731100000000, 0.0117985800000000, -0.0029917700000000 ] - [ 0.0017550900000000, 0.0005242200000000, 0.0003939800000000 ] - [ 0.0014194300000000, 0.0005473400000000, 0.0002511700000000 ] - [ -0.0007202000000000, 0.0009081000000000, -0.0017520300000000 ] - [ -0.0007633600000000, 0.0039644000000000, 0.0013407100000000 ] - [ -0.0025999900000000, -0.0023750000000000, -0.0001729900000000 ] - [ 0.0025589900000000, 0.0004604400000000, 0.0014865000000000 ] - [ 0.0013927700000000, 0.0006589600000000, 0.0004014500000000 ] - [ -0.0011035500000000, 0.0038817900000000, 0.0014985900000000 ] - [ 0.0008412400000000, 0.0069286700000000, 0.0103893100000000 ] - [ 0.0000863800000000, 0.0013021900000000, 0.0004482000000000 ] - [ -0.0002700800000000, 0.0009673900000000, 0.0008796700000000 ] - [ 0.0049064600000000, 0.0109072900000000, 0.0001948200000000 ] - [ 0.0017308300000000, 0.0044958400000000, -0.0008477900000000 ] - [ -0.0004811100000000, -0.0001667600000000, -0.0012762900000000 ] - [ 0.0507073800000000, -0.0854500100000000, -0.0697122700000000 ] - [ 0.0002764500000000, 0.0027712300000000, -0.0012756100000000 ] - [ 0.0006622000000000, 0.0013839900000000, -0.0010111600000000 ] - [ -0.0003267000000000, 0.0013602800000000, -0.0002271200000000 ] - [ -0.0003424900000000, 0.0012301600000000, -0.0008640600000000 ] - [ -0.0006041900000000, -0.0003528900000000, 0.0002705100000000 ] - [ 0.0017968800000000, 0.0035552900000000, 0.0009838600000000 ] - [ -0.0021282400000000, 0.0008208000000000, -0.0004882100000000 ] - [ 0.0009069500000000, 0.0019510800000000, -0.0000511200000000 ] - [ 0.0000200900000000, 0.0011548600000000, 0.0002448400000000 ] - [ 0.0000253700000000, 0.0004596900000000, 0.0004308500000000 ]- atom: 25 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ 0.0038100400000000, 0.0003195800000000, -0.0009096700000000 ] - [ -0.0007676200000000, 0.0007686100000000, -0.0000919900000000 ] - [ 0.0091941700000000, 0.0079665000000000, 0.0005805900000000 ] - [ -0.0109843700000000, -0.0078227400000000, 0.0153228400000000 ] - [ -0.0010441100000000, 0.0005540000000000, 0.0008051000000000 ] - [ 0.0001312000000000, -0.0006633100000000, -0.0020334600000000 ] - [ 0.0002279200000000, -0.0003989500000000, 0.0001100700000000 ] - [ 0.0000727900000000, -0.0001786700000000, 0.0000650800000000 ] - [ 0.0003586900000000, 0.0005281600000000, -0.0000037900000000 ] - [ -0.0131539300000000, -0.0029899400000000, 0.0007765900000000 ] - [ -0.0018522900000000, 0.0000392000000000, -0.0008756900000000 ] - [ -0.0001747600000000, 0.0000872300000000, 0.0014869400000000 ] - [ 0.0001777000000000, 0.0000952700000000, 0.0002310700000000 ] - [ 0.0010263600000000, 0.0011579300000000, 0.0017568100000000 ] - [ 0.0007243200000000, 0.0001023000000000, -0.0002308900000000 ] - [ 0.0046081800000000, -0.0055806100000000, -0.0091701200000000 ] - [ -0.0022533800000000, -0.0107413500000000, 0.0388001700000000 ] - [ -0.0007752100000000, 0.0005932400000000, -0.0004858300000000 ] - [ 0.0008482900000000, 0.0004498600000000, 0.0002900600000000 ] - [ 0.0005301600000000, -0.0011108100000000, 0.0002251800000000 ] - [ -0.0041845500000000, 0.0263139100000000, 0.0000411900000000 ] - [ -0.0009289800000000, 0.0001915800000000, 0.0010856300000000 ] - [ -0.0001045300000000, 0.0001718700000000, 0.0006651600000000 ] - [ -0.0007912200000000, -0.0005856600000000, -0.0003003100000000 ] - [ 0.0788874900000000, -0.0007703700000000, -0.3779038500000000 ] - [ 0.0009237700000000, 0.0002994700000000, 0.0001269600000000 ] - [ 0.0002459300000000, 0.0004603200000000, -0.0000066100000000 ] - [ -0.0012045300000000, -0.0001190100000000, -0.0002295200000000 ] - [ -0.0010034000000000, -0.0000479500000000, -0.0008758900000000 ] - [ 0.0003129100000000, -0.0009614700000000, 0.0005590000000000 ] - [ -0.0053564800000000, 0.0000567600000000, 0.0079857000000000 ] - [ 0.0007535800000000, 0.0004503700000000, -0.0012787700000000 ] - [ -0.0000778200000000, 0.0002016700000000, -0.0001173000000000 ] - [ -0.0019525900000000, -0.0035825800000000, 0.0090123500000000 ] - [ 0.0026140300000000, -0.0008153600000000, 0.0057902600000000 ] - [ -0.0003046700000000, -0.0014045600000000, 0.0001358000000000 ] - [ 0.0052962600000000, -0.0020411800000000, -0.0032540500000000 ] - [ -0.0004111800000000, 0.0017380900000000, 0.0021575900000000 ] - [ -0.0004088400000000, 0.0002386500000000, -0.0000377700000000 ] - [ -0.0025620200000000, -0.0023105000000000, -0.0050498000000000 ] - [ -0.0009307400000000, -0.0007529900000000, -0.0001344600000000 ] - [ -0.0006522000000000, 0.0003866900000000, -0.0002807600000000 ] - [ -0.0002933700000000, -0.0001462500000000, 0.0001818100000000 ] - [ -0.0002539800000000, -0.0001518800000000, -0.0003988100000000 ] - [ -0.0001328500000000, -0.0000966300000000, 0.0000223800000000 ] - [ 0.0000202000000000, -0.0004434200000000, -0.0002392900000000 ] - [ 0.0003312100000000, 0.0006636400000000, -0.0002587500000000 ] - [ -0.0011238500000000, -0.0001565100000000, 0.0002461000000000 ] - [ -0.0001218300000000, -0.0011595900000000, -0.0017662400000000 ] - [ 0.0002372300000000, -0.0002574800000000, 0.0001138900000000 ] - [ -0.0001867500000000, 0.0001440000000000, -0.0002542500000000 ] - [ -0.0003413600000000, -0.0001783400000000, 0.0005028900000000 ] - [ 0.0001918600000000, -0.0004706300000000, -0.0002057100000000 ] - [ 0.0008412300000000, 0.0028440200000000, 0.0013994600000000 ] - [ 0.0008220700000000, -0.0003557400000000, 0.0008281000000000 ] - [ -0.0000949100000000, 0.0005910100000000, 0.0000614000000000 ] - [ 0.0027490500000000, -0.0001810200000000, -0.0016232700000000 ] - [ 0.0057381000000000, -0.0007689300000000, -0.0106845800000000 ] - [ -0.0000217400000000, -0.0003925900000000, 0.0008700900000000 ] - [ 0.0003376200000000, 0.0000798500000000, 0.0015251500000000 ] - [ -0.0004485800000000, -0.0006804500000000, -0.0000362500000000 ] - [ -0.0002255500000000, 0.0001691400000000, -0.0001615800000000 ] - [ -0.0003798100000000, -0.0003985600000000, 0.0000850100000000 ] - [ -0.0253390600000000, -0.0029056800000000, 0.0225274800000000 ] - [ 0.0000746000000000, -0.0005024300000000, -0.0023259100000000 ] - [ -0.0014203500000000, 0.0000870600000000, -0.0017745000000000 ] - [ -0.0001695300000000, 0.0001797600000000, -0.0000296000000000 ] - [ 0.0024876600000000, 0.0001604200000000, 0.0003024400000000 ] - [ -0.0034565300000000, 0.0010065500000000, 0.0013891200000000 ] - [ -0.0003915200000000, 0.0007157500000000, -0.0032522700000000 ] - [ -0.0216525400000000, -0.0533046800000000, 0.0432790900000000 ] - [ 0.0001391900000000, 0.0000211700000000, -0.0008004300000000 ] - [ 0.0039897600000000, -0.0057535300000000, 0.0038605700000000 ] - [ -0.0044623000000000, -0.0003896000000000, -0.0108302300000000 ] - [ 0.0001477300000000, 0.0015801200000000, -0.0008952700000000 ] - [ 0.0014058200000000, -0.0046315800000000, -0.0076621900000000 ] - [ 0.0472935300000000, -0.0181188100000000, 0.1708435700000000 ] - [ 0.0023536100000000, -0.0008812000000000, -0.0030025000000000 ] - [ 0.0004407300000000, 0.0042623600000000, -0.0008406600000000 ] - [ 0.0012334000000000, 0.0004783300000000, 0.0001665100000000 ] - [ 0.0012135700000000, -0.0000537300000000, -0.0025651300000000 ] - [ -0.0001246200000000, 0.0011413200000000, 0.0014218100000000 ] - [ 0.0000880400000000, -0.0004531400000000, -0.0004164300000000 ] - [ -0.0001239400000000, 0.0008176300000000, 0.0028059600000000 ] - [ 0.0014698800000000, -0.0006598900000000, -0.0016366800000000 ] - [ 0.0003782300000000, -0.0007649300000000, 0.0007377300000000 ] - [ -0.0003720300000000, -0.0000510400000000, 0.0010250900000000 ] - [ -0.0002977300000000, -0.0017014000000000, 0.0040940400000000 ] - [ 0.0002998800000000, -0.0001354900000000, 0.0003247900000000 ] - [ -0.0002279600000000, 0.0001522800000000, 0.0007155200000000 ] - [ -0.0054266600000000, -0.0062013900000000, 0.0059785800000000 ] - [ -0.0011014500000000, 0.0001288200000000, 0.0002119600000000 ] - [ 0.0025423100000000, 0.0087440000000000, -0.0076067900000000 ] - [ -0.0700874100000000, 0.0748114500000000, 0.1113611900000000 ] - [ -0.0001483200000000, -0.0000317100000000, -0.0008330500000000 ] - [ 0.0006421700000000, 0.0001024900000000, -0.0005972600000000 ] - [ 0.0001962200000000, 0.0002741400000000, -0.0005080600000000 ] - [ -0.0002131900000000, -0.0003161600000000, -0.0008791000000000 ] - [ -0.0004559400000000, 0.0012683400000000, -0.0006700200000000 ] - [ 0.0010179900000000, 0.0005818300000000, 0.0006173300000000 ] - [ 0.0009589000000000, 0.0006487700000000, -0.0003410200000000 ] - [ 0.0004642700000000, 0.0000791600000000, -0.0000799000000000 ] - [ 0.0001169500000000, 0.0000799500000000, 0.0003029400000000 ] - [ 0.0000082800000000, 0.0005877900000000, 0.0006341400000000 ]- atom: 25 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ -0.0033655400000000, -0.0005230600000000, 0.0010383500000000 ] - [ 0.0003074000000000, -0.0005580100000000, -0.0000108200000000 ] - [ -0.0087367600000000, -0.0077712700000000, -0.0005052400000000 ] - [ 0.0106331800000000, 0.0077099900000000, -0.0154701300000000 ] - [ 0.0014962600000000, -0.0007601600000000, -0.0007079000000000 ] - [ -0.0005814100000000, 0.0008710300000000, 0.0019320300000000 ] - [ 0.0002248600000000, 0.0006038000000000, -0.0000201600000000 ] - [ -0.0005283000000000, -0.0000294400000000, -0.0001568600000000 ] - [ 0.0001385500000000, -0.0002056600000000, -0.0000181200000000 ] - [ 0.0126187900000000, 0.0032733700000000, -0.0008279500000000 ] - [ 0.0021323900000000, 0.0004571600000000, 0.0014712200000000 ] - [ 0.0004522600000000, -0.0005613600000000, -0.0009043700000000 ] - [ 0.0003228100000000, -0.0004187800000000, -0.0002516100000000 ] - [ -0.0015356900000000, -0.0015123900000000, -0.0017271000000000 ] - [ -0.0010137500000000, 0.0003960900000000, -0.0003537100000000 ] - [ -0.0049059200000000, 0.0050243500000000, 0.0085590200000000 ] - [ 0.0029448400000000, 0.0110017100000000, -0.0385835900000000 ] - [ 0.0002747100000000, -0.0002704700000000, 0.0005057900000000 ] - [ -0.0005617400000000, 0.0000453800000000, 0.0002989800000000 ] - [ -0.0002479100000000, 0.0006143600000000, 0.0003603100000000 ] - [ 0.0047231100000000, -0.0266932500000000, -0.0000594600000000 ] - [ 0.0004365800000000, -0.0005107000000000, -0.0010634000000000 ] - [ -0.0001811600000000, 0.0003259600000000, -0.0012462900000000 ] - [ 0.0005033700000000, 0.0000896000000000, -0.0002901800000000 ] - [ -0.0871468300000000, 0.0058963900000000, 0.3726998600000000 ] - [ -0.0004804000000000, -0.0006536900000000, -0.0002582900000000 ] - [ -0.0002923900000000, 0.0004105000000000, -0.0007544300000000 ] - [ 0.0012532600000000, 0.0009868900000000, 0.0009948600000000 ] - [ 0.0005502600000000, -0.0003168800000000, 0.0010217300000000 ] - [ -0.0002721000000000, 0.0000914700000000, 0.0002013800000000 ] - [ 0.0048461200000000, 0.0003054500000000, -0.0078729000000000 ] - [ -0.0007836000000000, -0.0013165600000000, 0.0005047400000000 ] - [ 0.0005190700000000, 0.0001534600000000, -0.0000196800000000 ] - [ 0.0023930600000000, 0.0032005400000000, -0.0091166000000000 ] - [ -0.0026627900000000, 0.0016815700000000, -0.0065535100000000 ] - [ 0.0003452200000000, 0.0022651400000000, 0.0006253100000000 ] - [ -0.0057238200000000, 0.0017093100000000, 0.0033943500000000 ] - [ 0.0004585300000000, -0.0025924100000000, -0.0014015700000000 ] - [ -0.0000384300000000, 0.0001165200000000, 0.0001717900000000 ] - [ 0.0025103600000000, 0.0014573100000000, 0.0042868200000000 ] - [ -0.0000588400000000, -0.0000663600000000, -0.0001294700000000 ] - [ -0.0003296900000000, 0.0004291700000000, 0.0000158000000000 ] - [ 0.0002976000000000, 0.0002205300000000, 0.0003785300000000 ] - [ -0.0000707000000000, 0.0002382100000000, 0.0002652000000000 ] - [ -0.0001909300000000, 0.0000104400000000, -0.0001518100000000 ] - [ 0.0004683000000000, -0.0003373300000000, 0.0002042900000000 ] - [ -0.0003385700000000, -0.0002460000000000, -0.0002649400000000 ] - [ 0.0014475500000000, 0.0002449800000000, -0.0001224100000000 ] - [ 0.0007172700000000, 0.0006653900000000, 0.0003224600000000 ] - [ 0.0002502700000000, 0.0010304200000000, -0.0001315600000000 ] - [ 0.0001862600000000, -0.0005655900000000, -0.0002707600000000 ] - [ 0.0003441000000000, -0.0002359900000000, 0.0000252000000000 ] - [ 0.0007945200000000, -0.0003421800000000, 0.0004720800000000 ] - [ -0.0002919000000000, -0.0034904500000000, -0.0011660300000000 ] - [ -0.0005476600000000, -0.0003405200000000, 0.0004893400000000 ] - [ -0.0003921000000000, 0.0001900100000000, -0.0000258200000000 ] - [ -0.0024042500000000, 0.0000996500000000, 0.0017830600000000 ] - [ -0.0063271800000000, 0.0012758800000000, 0.0121228100000000 ] - [ -0.0005736800000000, -0.0001017000000000, 0.0005744700000000 ] - [ -0.0003341500000000, -0.0000004300000000, -0.0020890900000000 ] - [ -0.0001102500000000, 0.0000504200000000, -0.0001755400000000 ] - [ -0.0003337200000000, 0.0004598500000000, -0.0000519100000000 ] - [ -0.0001060500000000, -0.0003824400000000, -0.0000554000000000 ] - [ 0.0269058200000000, 0.0034951100000000, -0.0241717300000000 ] - [ -0.0000583600000000, 0.0004070300000000, 0.0017679700000000 ] - [ 0.0011464200000000, -0.0007852000000000, 0.0004607300000000 ] - [ 0.0001802100000000, 0.0002343100000000, 0.0005484500000000 ] - [ -0.0015313000000000, 0.0006601900000000, -0.0000345500000000 ] - [ 0.0031624500000000, -0.0002892900000000, -0.0026979100000000 ] - [ 0.0009759900000000, -0.0000670300000000, 0.0034756400000000 ] - [ 0.0218239800000000, 0.0540269400000000, -0.0424017700000000 ] - [ 0.0001354100000000, 0.0006616300000000, 0.0021204600000000 ] - [ -0.0049707400000000, 0.0049270800000000, -0.0041211300000000 ] - [ 0.0034805800000000, 0.0012098800000000, 0.0106222100000000 ] - [ -0.0001480200000000, -0.0015014800000000, 0.0014529700000000 ] - [ -0.0017297500000000, 0.0046970700000000, 0.0074977500000000 ] - [ -0.0437800300000000, 0.0169394900000000, -0.1624521600000000 ] - [ -0.0018705900000000, 0.0001069600000000, 0.0029771300000000 ] - [ -0.0004402900000000, -0.0038128400000000, 0.0003068800000000 ] - [ -0.0009166900000000, -0.0003951800000000, -0.0000425700000000 ] - [ -0.0006185900000000, -0.0004317900000000, 0.0011186100000000 ] - [ 0.0006137800000000, -0.0003630300000000, -0.0014500100000000 ] - [ -0.0000946300000000, 0.0000275000000000, -0.0001074700000000 ] - [ 0.0001374500000000, -0.0012410100000000, -0.0022819800000000 ] - [ -0.0004973300000000, -0.0001662200000000, 0.0019089100000000 ] - [ 0.0001814000000000, 0.0001377700000000, -0.0005241000000000 ] - [ 0.0006457400000000, -0.0006433200000000, 0.0002936900000000 ] - [ -0.0001941000000000, 0.0024727300000000, -0.0040394700000000 ] - [ 0.0000225300000000, 0.0000493700000000, -0.0001902500000000 ] - [ -0.0003688800000000, 0.0003431400000000, 0.0007308000000000 ] - [ 0.0048297300000000, 0.0056970900000000, -0.0045399500000000 ] - [ 0.0010974500000000, -0.0000538300000000, -0.0007726000000000 ] - [ -0.0031051800000000, -0.0093376300000000, 0.0073637100000000 ] - [ 0.0730636300000000, -0.0786625700000000, -0.1153483500000000 ] - [ -0.0003390000000000, -0.0007457900000000, 0.0008595600000000 ] - [ -0.0000442200000000, 0.0003935500000000, -0.0008482300000000 ] - [ -0.0001983000000000, -0.0003505000000000, -0.0000521600000000 ] - [ -0.0000644400000000, -0.0003815000000000, -0.0004390500000000 ] - [ 0.0004628000000000, -0.0008478200000000, 0.0011936700000000 ] - [ -0.0000334000000000, 0.0002388700000000, -0.0003520500000000 ] - [ -0.0012332300000000, 0.0000473500000000, -0.0009771500000000 ] - [ 0.0000930300000000, 0.0005493200000000, 0.0002930300000000 ] - [ -0.0001161500000000, -0.0001559400000000, 0.0002591200000000 ] - [ 0.0002721500000000, 0.0001103800000000, 0.0006822100000000 ]- atom: 27 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ -0.0027191400000000, -0.0001124600000000, 0.0005868500000000 ] - [ -0.0021683900000000, 0.0011831800000000, 0.0003436800000000 ] - [ 0.0024130400000000, -0.0000600000000000, 0.0002876300000000 ] - [ 0.0014029900000000, -0.0015751400000000, 0.0006577600000000 ] - [ 0.0046860700000000, 0.0008244100000000, 0.0010259100000000 ] - [ 0.0026765300000000, 0.0014419000000000, -0.0014078200000000 ] - [ -0.0146089400000000, -0.0005181000000000, -0.0001133000000000 ] - [ 0.0072482300000000, -0.0133403700000000, -0.0084543500000000 ] - [ 0.0257320300000000, 0.0046223500000000, 0.0184668500000000 ] - [ -0.0014684400000000, -0.0002151900000000, -0.0005219000000000 ] - [ 0.0011596600000000, 0.0004107300000000, 0.0006042000000000 ] - [ -0.0015510400000000, -0.0146714900000000, -0.0036330900000000 ] - [ 0.0009196400000000, 0.0030813400000000, -0.0032954300000000 ] - [ -0.0051041500000000, -0.0002851500000000, 0.0005555200000000 ] - [ 0.0007846800000000, 0.0010127100000000, -0.0007437400000000 ] - [ -0.0017325800000000, -0.0022477800000000, 0.0001986800000000 ] - [ 0.0010059100000000, 0.0011379500000000, 0.0000500800000000 ] - [ 0.0042089500000000, 0.0003674900000000, 0.0014681100000000 ] - [ -0.0042534900000000, 0.0019647600000000, -0.0026669800000000 ] - [ 0.0025217100000000, -0.0012010200000000, 0.0007891400000000 ] - [ 0.0002421100000000, 0.0004518500000000, 0.0015677900000000 ] - [ 0.0040179600000000, 0.0003889500000000, 0.0004829300000000 ] - [ 0.0358502800000000, 0.0080013300000000, -0.0053585700000000 ] - [ 0.0013834100000000, -0.0024310400000000, -0.0005858500000000 ] - [ -0.0005426900000000, -0.0006473100000000, 0.0000561900000000 ] - [ 0.0050875600000000, 0.0059991800000000, -0.0017006700000000 ] - [ -0.3288284400000000, 0.0311337600000000, 0.0397526300000000 ] - [ -0.0005169700000000, -0.0007731000000000, -0.0000880800000000 ] - [ 0.0024260400000000, 0.0004414400000000, 0.0008806600000000 ] - [ 0.0001338200000000, -0.0024166300000000, 0.0012314200000000 ] - [ -0.0017329600000000, -0.0008626300000000, -0.0005547200000000 ] - [ -0.0042482900000000, -0.0001866700000000, -0.0038433000000000 ] - [ 0.0038641400000000, -0.0011087300000000, 0.0033297300000000 ] - [ 0.0006300500000000, 0.0071288900000000, 0.0007924500000000 ] - [ 0.0018103700000000, 0.0002307300000000, -0.0001817000000000 ] - [ 0.0031501100000000, -0.0005958500000000, 0.0117783800000000 ] - [ -0.0027955900000000, -0.0007956100000000, -0.0008770600000000 ] - [ 0.0055174800000000, -0.0063543900000000, -0.0010365800000000 ] - [ 0.0086722200000000, -0.0004054100000000, 0.0005458700000000 ] - [ 0.0020862500000000, -0.0004418200000000, 0.0001521300000000 ] - [ 0.0019718200000000, -0.0011958000000000, 0.0018315900000000 ] - [ 0.1143241600000000, -0.0387212300000000, 0.0614210700000000 ] - [ -0.0000342800000000, -0.0024916100000000, 0.0002071600000000 ] - [ -0.0012907200000000, -0.0030792400000000, 0.0012371000000000 ] - [ -0.0026201600000000, 0.0015340700000000, -0.0095581100000000 ] - [ 0.0325998500000000, -0.0170183200000000, -0.0337024100000000 ] - [ -0.0001130500000000, 0.0017836900000000, 0.0000305400000000 ] - [ 0.0024844200000000, 0.0010855300000000, 0.0005662600000000 ] - [ -0.0032478100000000, -0.0008595900000000, -0.0003996600000000 ] - [ 0.0029126400000000, 0.0014386600000000, 0.0029970000000000 ] - [ -0.0000491400000000, 0.0003107600000000, -0.0003151600000000 ] - [ 0.0018182600000000, -0.0003089900000000, 0.0037527300000000 ] - [ 0.0026431800000000, 0.0022759100000000, -0.0002194300000000 ] - [ 0.0010440900000000, 0.0001327400000000, 0.0003312000000000 ] - [ -0.0003568200000000, -0.0001419000000000, 0.0007170900000000 ] - [ 0.0002148400000000, 0.0009500700000000, -0.0002053400000000 ] - [ 0.0009690000000000, 0.0001957400000000, 0.0007822700000000 ] - [ 0.0000290700000000, 0.0004683800000000, 0.0007993600000000 ] - [ -0.0017518500000000, -0.0012937900000000, 0.0009246200000000 ] - [ -0.0008569700000000, -0.0003139600000000, -0.0003070100000000 ] - [ -0.0054623100000000, -0.0079924000000000, -0.0016731500000000 ] - [ -0.0015546200000000, -0.0005075700000000, 0.0007240600000000 ] - [ 0.0000264100000000, -0.0003661300000000, 0.0003769500000000 ] - [ 0.0012389500000000, 0.0005996800000000, -0.0007181800000000 ] - [ 0.0005835000000000, 0.0016870100000000, -0.0004615400000000 ] - [ -0.0013998000000000, -0.0005620600000000, -0.0006113500000000 ] - [ 0.0260632400000000, -0.0163646800000000, -0.0020315800000000 ] - [ 0.0015642500000000, 0.0006516300000000, 0.0004221800000000 ] - [ 0.0018849200000000, 0.0004993900000000, -0.0006307200000000 ] - [ 0.0015183600000000, 0.0007266100000000, -0.0001703900000000 ] - [ 0.0001973500000000, 0.0011569500000000, 0.0002300400000000 ] - [ -0.0010862200000000, 0.0044730700000000, 0.0012158600000000 ] - [ -0.0017546000000000, -0.0009039400000000, -0.0007798900000000 ] - [ -0.0016824700000000, 0.0004901900000000, -0.0004636100000000 ] - [ -0.0058367400000000, -0.0067157800000000, 0.0020453600000000 ] - [ -0.0006117500000000, -0.0014917000000000, -0.0016700900000000 ] - [ -0.0004033900000000, -0.0000485500000000, -0.0000562100000000 ] - [ -0.0005538600000000, -0.0002499700000000, -0.0002956600000000 ] - [ -0.0005297400000000, 0.0018984000000000, -0.0028075800000000 ] - [ -0.0014286600000000, -0.0001186700000000, -0.0005678300000000 ] - [ 0.0028769200000000, -0.0037175600000000, -0.0007842200000000 ] - [ -0.0010337200000000, 0.0003930300000000, -0.0007007700000000 ] - [ -0.0070936600000000, 0.0032815000000000, 0.0028566200000000 ] - [ -0.0006229400000000, -0.0002446200000000, 0.0002116400000000 ] - [ -0.0030541700000000, 0.0006775300000000, -0.0011261600000000 ] - [ -0.0012660500000000, -0.0004709300000000, -0.0003524100000000 ] - [ 0.0038433600000000, -0.0012022200000000, -0.0001168900000000 ] - [ -0.0011317700000000, 0.0018884700000000, 0.0009559800000000 ] - [ -0.0030762900000000, -0.0000038900000000, -0.0019469400000000 ] - [ -0.0110290000000000, 0.0015601400000000, 0.0004463500000000 ] - [ 0.0010699900000000, -0.0005138800000000, 0.0006589900000000 ] - [ 0.0015445400000000, 0.0003314800000000, 0.0013392700000000 ] - [ -0.0008810700000000, -0.0023412200000000, 0.0005203000000000 ] - [ -0.0002176600000000, 0.0003379400000000, -0.0003510600000000 ] - [ -0.0091880200000000, -0.0011279200000000, -0.0079321600000000 ] - [ -0.0040228900000000, 0.0002542600000000, -0.0016481700000000 ] - [ -0.0027229500000000, 0.0012140000000000, 0.0001198800000000 ] - [ 0.1286628900000000, 0.0549987300000000, -0.0639443900000000 ] - [ -0.0010466500000000, 0.0005495100000000, 0.0004143700000000 ] - [ -0.0029457500000000, 0.0002123100000000, -0.0029041200000000 ] - [ -0.0019316500000000, 0.0007839400000000, -0.0008376600000000 ] - [ -0.0029735800000000, -0.0004818600000000, 0.0006375300000000 ] - [ -0.0014636500000000, 0.0016741700000000, 0.0011116700000000 ] - [ -0.0011197100000000, 0.0017574700000000, -0.0001366400000000 ]- atom: 27 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ 0.0031889400000000, -0.0000883400000000, -0.0004948200000000 ] - [ 0.0017270600000000, -0.0009799100000000, -0.0004406100000000 ] - [ -0.0019628700000000, 0.0002605700000000, -0.0001952800000000 ] - [ -0.0018597300000000, 0.0013574900000000, -0.0007512700000000 ] - [ -0.0042258500000000, -0.0010176300000000, -0.0009292200000000 ] - [ -0.0031415100000000, -0.0012272300000000, 0.0013168800000000 ] - [ 0.0150730500000000, 0.0006724200000000, 0.0002627600000000 ] - [ -0.0077214400000000, 0.0132317000000000, 0.0083761200000000 ] - [ -0.0253413400000000, -0.0041781400000000, -0.0186699600000000 ] - [ 0.0009706100000000, 0.0005308600000000, 0.0005459700000000 ] - [ -0.0008728900000000, 0.0000823800000000, -0.0000180800000000 ] - [ 0.0017626100000000, 0.0141508100000000, 0.0041594800000000 ] - [ -0.0004175700000000, -0.0034097500000000, 0.0033036200000000 ] - [ 0.0046069100000000, -0.0000497500000000, -0.0005329200000000 ] - [ -0.0010671300000000, -0.0005253800000000, 0.0001585800000000 ] - [ 0.0014207900000000, 0.0017419100000000, -0.0007840700000000 ] - [ -0.0005128300000000, -0.0008204600000000, -0.0000742900000000 ] - [ -0.0047029700000000, -0.0000431400000000, -0.0014453500000000 ] - [ 0.0045199900000000, -0.0014861800000000, 0.0032568700000000 ] - [ -0.0022361600000000, 0.0007072800000000, -0.0002050900000000 ] - [ 0.0002490600000000, -0.0007744100000000, -0.0015907000000000 ] - [ -0.0045216500000000, -0.0007096000000000, -0.0004592400000000 ] - [ -0.0359611800000000, -0.0073291500000000, 0.0045624300000000 ] - [ -0.0016638800000000, 0.0019356100000000, 0.0000058500000000 ] - [ 0.0009869200000000, 0.0009981100000000, -0.0001904600000000 ] - [ -0.0046619700000000, -0.0063913100000000, 0.0015655400000000 ] - [ 0.3284088800000000, -0.0376382300000000, -0.0317856200000000 ] - [ 0.0005657800000000, 0.0016371000000000, 0.0008488200000000 ] - [ -0.0028712500000000, -0.0008010500000000, -0.0007471100000000 ] - [ -0.0000777500000000, 0.0015408400000000, -0.0004738600000000 ] - [ 0.0012794400000000, 0.0012154600000000, 0.0006901600000000 ] - [ 0.0042172200000000, -0.0006601300000000, 0.0030936800000000 ] - [ -0.0034166600000000, 0.0014750800000000, -0.0034461300000000 ] - [ -0.0001965300000000, -0.0074929200000000, -0.0009373400000000 ] - [ -0.0018562000000000, 0.0006322500000000, -0.0005797800000000 ] - [ -0.0031201300000000, 0.0014546700000000, -0.0109405500000000 ] - [ 0.0023407400000000, 0.0004248700000000, 0.0010085900000000 ] - [ -0.0054617100000000, 0.0054886700000000, 0.0017765400000000 ] - [ -0.0091315100000000, 0.0007662400000000, -0.0004128400000000 ] - [ -0.0021319600000000, -0.0004237600000000, -0.0009127500000000 ] - [ -0.0029723000000000, 0.0003770000000000, -0.0021070800000000 ] - [ -0.1199005500000000, 0.0423027200000000, -0.0656682900000000 ] - [ 0.0000318200000000, 0.0025790700000000, 0.0003556300000000 ] - [ 0.0009770800000000, 0.0031879700000000, -0.0013813800000000 ] - [ 0.0022830300000000, -0.0016335600000000, 0.0094014200000000 ] - [ -0.0316450400000000, 0.0160509700000000, 0.0331316100000000 ] - [ 0.0001043900000000, -0.0013609800000000, -0.0005590700000000 ] - [ -0.0021652000000000, -0.0009946700000000, -0.0004310400000000 ] - [ 0.0038517900000000, 0.0003655900000000, -0.0010452100000000 ] - [ -0.0024201100000000, -0.0006735000000000, -0.0030544300000000 ] - [ 0.0000380600000000, -0.0007278700000000, -0.0002083800000000 ] - [ -0.0018155500000000, -0.0001255200000000, -0.0032145400000000 ] - [ -0.0016731400000000, -0.0030870000000000, 0.0004864700000000 ] - [ -0.0004839200000000, -0.0007550300000000, -0.0001213000000000 ] - [ 0.0006320800000000, -0.0005528100000000, 0.0005993000000000 ] - [ -0.0007142600000000, -0.0001642100000000, 0.0002340200000000 ] - [ -0.0006465800000000, -0.0002784500000000, -0.0006503100000000 ] - [ -0.0006231200000000, 0.0000322500000000, 0.0006461000000000 ] - [ 0.0011487200000000, 0.0007978700000000, 0.0005162000000000 ] - [ 0.0008585200000000, 0.0003941100000000, -0.0002571000000000 ] - [ 0.0049286300000000, 0.0073861900000000, 0.0014820200000000 ] - [ 0.0010048600000000, 0.0011310200000000, -0.0009631000000000 ] - [ -0.0005197300000000, -0.0004108500000000, -0.0003454000000000 ] - [ -0.0006357800000000, -0.0000995800000000, -0.0007265200000000 ] - [ -0.0005772000000000, -0.0017794900000000, -0.0001029100000000 ] - [ 0.0011206000000000, -0.0001307700000000, -0.0007055700000000 ] - [ -0.0264102900000000, 0.0179368900000000, 0.0026242200000000 ] - [ -0.0005875000000000, 0.0001656200000000, -0.0001594400000000 ] - [ -0.0021506300000000, 0.0001887500000000, -0.0006786700000000 ] - [ -0.0009598000000000, -0.0000923800000000, 0.0003825500000000 ] - [ -0.0001917700000000, -0.0012272200000000, 0.0003315200000000 ] - [ 0.0013680800000000, -0.0037580100000000, 0.0001136000000000 ] - [ 0.0007765400000000, 0.0000846100000000, 0.0005167900000000 ] - [ 0.0007028300000000, 0.0003305600000000, 0.0001989800000000 ] - [ 0.0058802200000000, 0.0068082600000000, -0.0014709700000000 ] - [ 0.0002922000000000, 0.0015748600000000, 0.0015445000000000 ] - [ 0.0000824700000000, -0.0000322100000000, -0.0000782800000000 ] - [ 0.0010424900000000, -0.0005274100000000, 0.0002620500000000 ] - [ 0.0005303700000000, -0.0014630000000000, 0.0022658400000000 ] - [ 0.0017537800000000, 0.0002051000000000, 0.0007001500000000 ] - [ -0.0022699300000000, 0.0032287700000000, -0.0006583300000000 ] - [ 0.0015228100000000, 0.0003866700000000, 0.0006661000000000 ] - [ 0.0070926100000000, -0.0037214200000000, -0.0033710800000000 ] - [ 0.0006299700000000, -0.0001757700000000, 0.0003109600000000 ] - [ 0.0040359300000000, -0.0014931300000000, 0.0013930300000000 ] - [ 0.0018258400000000, -0.0001614600000000, 0.0005645600000000 ] - [ -0.0035255900000000, 0.0005039200000000, 0.0014277600000000 ] - [ 0.0006462700000000, -0.0011057200000000, -0.0009155500000000 ] - [ 0.0034011700000000, -0.0000821700000000, 0.0020799000000000 ] - [ 0.0104335000000000, -0.0010792300000000, 0.0010185600000000 ] - [ -0.0016610200000000, 0.0000179000000000, 0.0007853800000000 ] - [ -0.0015385500000000, -0.0002393500000000, -0.0018917500000000 ] - [ 0.0003251800000000, 0.0017153400000000, -0.0007337200000000 ] - [ -0.0003398200000000, 0.0002989100000000, 0.0001377800000000 ] - [ 0.0086440400000000, 0.0003274800000000, 0.0079395600000000 ] - [ 0.0046151100000000, 0.0002418100000000, 0.0001985700000000 ] - [ 0.0027235300000000, -0.0012945400000000, -0.0006810800000000 ] - [ -0.1240686500000000, -0.0523350800000000, 0.0586965100000000 ] - [ 0.0010523400000000, -0.0001264700000000, 0.0001109700000000 ] - [ 0.0039242400000000, 0.0006029300000000, 0.0031533700000000 ] - [ 0.0016491800000000, -0.0000882100000000, -0.0004832700000000 ] - [ 0.0035294300000000, 0.0011122000000000, -0.0004235500000000 ] - [ 0.0014612800000000, -0.0017527700000000, -0.0005588200000000 ] - [ 0.0013916700000000, -0.0010633600000000, 0.0014555800000000 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0044947400000000, 0.0096578900000000, -0.0057352700000000 ] - [ 0.0023168900000000, 0.0025200800000000, 0.0016425300000000 ] - [ -0.0002411300000000, 0.0007898900000000, 0.0002212300000000 ] - [ -0.0026892000000000, 0.0015454200000000, -0.0011020000000000 ] - [ 0.0007482900000000, 0.0001123500000000, 0.0003150000000000 ] - [ 0.0009770600000000, 0.0002469000000000, -0.0001438800000000 ] - [ -0.0007259900000000, 0.0074992200000000, -0.0113401200000000 ] - [ -0.0117086300000000, 0.0072852500000000, 0.0036024500000000 ] - [ -0.0035001800000000, -0.0090363800000000, -0.0023153700000000 ] - [ -0.0006442100000000, 0.0041804200000000, 0.0005943600000000 ] - [ 0.0005082700000000, 0.0012905500000000, -0.0000283000000000 ] - [ -0.0200084900000000, 0.0299109800000000, 0.0231462300000000 ] - [ 0.0033421700000000, -0.0045374600000000, -0.0020193200000000 ] - [ -0.0000833800000000, 0.0067830200000000, -0.0001618100000000 ] - [ 0.0002928200000000, 0.0028908400000000, 0.0004142200000000 ] - [ -0.0033646400000000, -0.0005343000000000, -0.0018191700000000 ] - [ -0.0006623000000000, 0.0031060200000000, 0.0003629500000000 ] - [ -0.0003812600000000, -0.0018860600000000, 0.0000736600000000 ] - [ 0.0027109700000000, -0.0011769600000000, 0.0117294200000000 ] - [ -0.0008498800000000, 0.0007344100000000, 0.0004446600000000 ] - [ 0.0009890000000000, 0.0024556700000000, 0.0003930900000000 ] - [ -0.0002314000000000, -0.0025672400000000, -0.0006050700000000 ] - [ 0.0129755200000000, -0.0014662900000000, -0.0007684300000000 ] - [ -0.0007978800000000, 0.0014690100000000, -0.0010257500000000 ] - [ -0.0007497700000000, 0.0029409300000000, -0.0002334000000000 ] - [ 0.0049840600000000, -0.0000584800000000, 0.0027758000000000 ] - [ 0.0334586500000000, -0.4004342100000000, -0.0004757500000000 ] - [ 0.0012285400000000, 0.0038582900000000, 0.0002465200000000 ] - [ 0.0005899200000000, -0.0008173000000000, -0.0003097000000000 ] - [ -0.0019669100000000, 0.0032095600000000, -0.0005547100000000 ] - [ -0.0018537100000000, 0.0095442200000000, 0.0016216700000000 ] - [ -0.0002482300000000, -0.0119834300000000, 0.0045418000000000 ] - [ -0.0009058500000000, -0.0018961300000000, -0.0015611100000000 ] - [ 0.0035931700000000, 0.0033042000000000, -0.0003253200000000 ] - [ -0.0002244900000000, 0.0023339900000000, -0.0004913900000000 ] - [ 0.0010346300000000, -0.0078297400000000, 0.0012506200000000 ] - [ 0.0008489100000000, 0.0038059700000000, 0.0025013100000000 ] - [ -0.0058886800000000, -0.0091297900000000, 0.0028636200000000 ] - [ -0.0021744500000000, -0.0011002800000000, 0.0002531000000000 ] - [ -0.0000141400000000, 0.0012113500000000, -0.0003626700000000 ] - [ -0.0026114100000000, 0.0015662000000000, -0.0004854100000000 ] - [ -0.0463103500000000, 0.0483955000000000, -0.0314491300000000 ] - [ -0.0013237100000000, -0.0012448700000000, -0.0002091300000000 ] - [ -0.0046062400000000, 0.0002273300000000, 0.0001827500000000 ] - [ 0.0017304700000000, 0.0012091000000000, 0.0034516200000000 ] - [ -0.0159028900000000, 0.0508068400000000, 0.0678122000000000 ] - [ -0.0000601200000000, -0.0022436600000000, -0.0001107400000000 ] - [ -0.0001952100000000, -0.0033525300000000, -0.0011547300000000 ] - [ -0.0010670000000000, 0.0003279900000000, -0.0009994700000000 ] - [ 0.0013265500000000, -0.0005214600000000, -0.0128693200000000 ] - [ 0.0004073000000000, -0.0029751200000000, -0.0005726300000000 ] - [ 0.0012594800000000, 0.0073715400000000, -0.0043957400000000 ] - [ 0.0018452200000000, -0.0038667300000000, 0.0009851900000000 ] - [ 0.0005270100000000, -0.0035372700000000, -0.0004802200000000 ] - [ -0.0003186900000000, -0.0013904600000000, 0.0004498200000000 ] - [ 0.0008519600000000, -0.0009686700000000, 0.0005703400000000 ] - [ 0.0002373800000000, -0.0028981100000000, -0.0018078700000000 ] - [ 0.0018621800000000, -0.0024640200000000, 0.0001664400000000 ] - [ -0.0014672900000000, 0.0005090500000000, 0.0009527200000000 ] - [ -0.0000276600000000, -0.0002367900000000, -0.0003202000000000 ] - [ -0.0022786200000000, 0.0044479400000000, -0.0014955700000000 ] - [ -0.0001754700000000, 0.0036229200000000, 0.0004378700000000 ] - [ -0.0012808200000000, -0.0021217500000000, -0.0000206600000000 ] - [ 0.0008530900000000, -0.0017072700000000, -0.0001361000000000 ] - [ 0.0015235000000000, -0.0125261900000000, -0.0021556800000000 ] - [ -0.0004676700000000, -0.0012512600000000, -0.0006363700000000 ] - [ -0.0169236800000000, 0.2161169300000000, -0.0035349600000000 ] - [ -0.0004125600000000, -0.0019041100000000, 0.0004181100000000 ] - [ 0.0009334000000000, 0.0019184400000000, 0.0015237300000000 ] - [ -0.0004023400000000, -0.0052640800000000, 0.0008709200000000 ] - [ 0.0008272100000000, -0.0013732000000000, 0.0009076000000000 ] - [ 0.0126778400000000, 0.0001129500000000, -0.0036927100000000 ] - [ -0.0008799800000000, -0.0011256900000000, -0.0003217200000000 ] - [ 0.0000647400000000, -0.0005872500000000, -0.0000838200000000 ] - [ -0.0022081200000000, -0.0016172600000000, 0.0008184200000000 ] - [ -0.0009702600000000, -0.0011219900000000, -0.0008220200000000 ] - [ 0.0002020200000000, -0.0010995100000000, 0.0002342600000000 ] - [ 0.0004774600000000, -0.0011049300000000, 0.0000068400000000 ] - [ 0.0023925900000000, 0.0038590200000000, 0.0009192000000000 ] - [ 0.0002256500000000, 0.0005901300000000, 0.0002897700000000 ] - [ -0.0014880200000000, -0.0039132000000000, -0.0006225100000000 ] - [ 0.0002942800000000, -0.0001339900000000, 0.0001273500000000 ] - [ -0.0037054200000000, 0.0056036500000000, 0.0012649300000000 ] - [ -0.0001404900000000, -0.0014374700000000, 0.0004462400000000 ] - [ 0.0024875200000000, 0.0008913900000000, 0.0004661400000000 ] - [ 0.0000941700000000, 0.0009501200000000, 0.0002400100000000 ] - [ -0.0039045300000000, 0.0019275200000000, -0.0016637400000000 ] - [ 0.0013860300000000, 0.0013992400000000, -0.0004896900000000 ] - [ 0.0005133000000000, 0.0006280000000000, 0.0004925500000000 ] - [ 0.0038354600000000, 0.0013743000000000, 0.0012223200000000 ] - [ -0.0015426700000000, -0.0016126800000000, 0.0003801000000000 ] - [ -0.0008361400000000, -0.0013748000000000, -0.0008000200000000 ] - [ -0.0010420500000000, -0.0027505700000000, 0.0003698400000000 ] - [ 0.0000838300000000, -0.0017796000000000, -0.0003494000000000 ] - [ -0.0037580800000000, 0.0019172100000000, -0.0030501400000000 ] - [ 0.0012788500000000, 0.0010190900000000, -0.0005007400000000 ] - [ 0.0004608000000000, -0.0001971800000000, -0.0002687000000000 ] - [ 0.0564585700000000, 0.0552987600000000, -0.0379788100000000 ] - [ 0.0002742800000000, -0.0011311000000000, 0.0000684200000000 ] - [ -0.0000043600000000, 0.0016951800000000, -0.0002321800000000 ] - [ 0.0003401900000000, -0.0003239300000000, -0.0006381400000000 ] - [ 0.0007947000000000, 0.0020657900000000, -0.0001880800000000 ] - [ 0.0013407200000000, -0.0000232800000000, -0.0004345900000000 ] - [ 0.0012653100000000, -0.0009025400000000, 0.0012795400000000 ]- atom: 27 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0040330100000000, -0.0098826200000000, 0.0058257400000000 ] - [ -0.0027727800000000, -0.0023162500000000, -0.0017392600000000 ] - [ 0.0006924900000000, -0.0005798500000000, -0.0001270100000000 ] - [ 0.0022365400000000, -0.0017514700000000, 0.0010084800000000 ] - [ -0.0002971000000000, -0.0003278300000000, -0.0002186800000000 ] - [ -0.0014295400000000, -0.0000486900000000, 0.0000472100000000 ] - [ 0.0011758600000000, -0.0072975200000000, 0.0113363800000000 ] - [ 0.0111663600000000, -0.0074987800000000, -0.0036623400000000 ] - [ 0.0040319900000000, 0.0093934900000000, 0.0023138200000000 ] - [ 0.0001435000000000, -0.0038539000000000, -0.0005716400000000 ] - [ -0.0002232400000000, -0.0007933100000000, 0.0006158000000000 ] - [ 0.0203877800000000, -0.0307244200000000, -0.0226022800000000 ] - [ -0.0028435800000000, 0.0042367200000000, 0.0020029500000000 ] - [ -0.0004206200000000, -0.0070724000000000, 0.0001826500000000 ] - [ -0.0005787600000000, -0.0023930200000000, -0.0010001200000000 ] - [ 0.0030859500000000, 0.0000429400000000, 0.0012320100000000 ] - [ 0.0011626100000000, -0.0027799000000000, -0.0003834600000000 ] - [ -0.0001185800000000, 0.0022142200000000, -0.0000535200000000 ] - [ -0.0024175300000000, 0.0016370200000000, -0.0111256100000000 ] - [ 0.0011304100000000, -0.0012374700000000, 0.0001421600000000 ] - [ -0.0004840100000000, -0.0027769100000000, -0.0004111800000000 ] - [ -0.0002699300000000, 0.0022514700000000, 0.0006274500000000 ] - [ -0.0132440300000000, 0.0019253500000000, 0.0001836800000000 ] - [ 0.0005107100000000, -0.0019713600000000, 0.0004361200000000 ] - [ 0.0011983800000000, -0.0025803300000000, 0.0000963600000000 ] - [ -0.0045524600000000, -0.0002981800000000, -0.0029138700000000 ] - [ -0.0353526300000000, 0.4160341900000000, -0.0001824800000000 ] - [ -0.0011791000000000, -0.0029950300000000, 0.0005230600000000 ] - [ -0.0010381900000000, 0.0004637700000000, 0.0004441900000000 ] - [ 0.0019941800000000, -0.0040738900000000, 0.0013041400000000 ] - [ 0.0014076700000000, -0.0091744400000000, -0.0014864300000000 ] - [ 0.0002127900000000, 0.0111676800000000, -0.0053264800000000 ] - [ 0.0013579800000000, 0.0022450500000000, 0.0014282700000000 ] - [ -0.0031026300000000, -0.0036767200000000, 0.0001830500000000 ] - [ 0.0001701900000000, -0.0014732800000000, -0.0002748000000000 ] - [ -0.0010153500000000, 0.0087045300000000, -0.0005082700000000 ] - [ -0.0012906400000000, -0.0041821200000000, -0.0023317300000000 ] - [ 0.0059477200000000, 0.0082938400000000, -0.0021133100000000 ] - [ 0.0017327400000000, 0.0014556200000000, -0.0001179900000000 ] - [ -0.0000326000000000, -0.0020771100000000, -0.0004003700000000 ] - [ 0.0016297400000000, -0.0023916700000000, 0.0002230900000000 ] - [ 0.0446050000000000, -0.0477988600000000, 0.0306829400000000 ] - [ 0.0013278800000000, 0.0013202900000000, 0.0007691200000000 ] - [ 0.0043005100000000, -0.0001442400000000, -0.0003213600000000 ] - [ -0.0020596200000000, -0.0012903800000000, -0.0036096600000000 ] - [ 0.0160625100000000, -0.0518254400000000, -0.0666475600000000 ] - [ 0.0000556700000000, 0.0026629400000000, -0.0004130500000000 ] - [ 0.0005188800000000, 0.0034213300000000, 0.0012642000000000 ] - [ 0.0016693600000000, -0.0008270900000000, -0.0004462900000000 ] - [ -0.0008536800000000, 0.0013093500000000, 0.0128963700000000 ] - [ -0.0004089500000000, 0.0025513400000000, 0.0000490000000000 ] - [ -0.0012569400000000, -0.0078113200000000, 0.0049351800000000 ] - [ -0.0008443400000000, 0.0030323500000000, -0.0007082600000000 ] - [ 0.0000317500000000, 0.0029066100000000, 0.0006899800000000 ] - [ 0.0005974900000000, 0.0006926100000000, 0.0008713500000000 ] - [ -0.0013361300000000, 0.0017514400000000, -0.0005326500000000 ] - [ 0.0000852700000000, 0.0028057400000000, 0.0019324100000000 ] - [ -0.0024534800000000, 0.0029548600000000, 0.0012790700000000 ] - [ 0.0008730000000000, -0.0010088200000000, 0.0004908400000000 ] - [ 0.0000272000000000, 0.0003096800000000, -0.0002402500000000 ] - [ 0.0017300300000000, -0.0050977700000000, 0.0012869800000000 ] - [ -0.0003902200000000, -0.0029944200000000, -0.0006528400000000 ] - [ 0.0007933000000000, 0.0013405000000000, 0.0000501400000000 ] - [ -0.0002587700000000, 0.0022011500000000, -0.0013086900000000 ] - [ -0.0015181800000000, 0.0124004600000000, 0.0015744800000000 ] - [ 0.0001939500000000, 0.0005538500000000, -0.0006804000000000 ] - [ 0.0185479200000000, -0.2294540200000000, 0.0041578500000000 ] - [ 0.0013972000000000, 0.0027206000000000, -0.0001524200000000 ] - [ -0.0012126400000000, -0.0012284400000000, -0.0028469000000000 ] - [ 0.0009577500000000, 0.0058738300000000, -0.0006539800000000 ] - [ -0.0008262200000000, 0.0012944700000000, -0.0003466700000000 ] - [ -0.0124348500000000, 0.0005867400000000, 0.0050275800000000 ] - [ -0.0001059700000000, 0.0003074700000000, 0.0000555300000000 ] - [ -0.0010474600000000, 0.0014040300000000, -0.0001815200000000 ] - [ 0.0022156000000000, 0.0017198400000000, -0.0002555800000000 ] - [ 0.0006394400000000, 0.0012092700000000, 0.0006856300000000 ] - [ -0.0005259900000000, 0.0010128300000000, -0.0003669200000000 ] - [ 0.0000106500000000, 0.0003234800000000, -0.0000388600000000 ] - [ -0.0024016300000000, -0.0034497400000000, -0.0014427400000000 ] - [ 0.0000984200000000, -0.0005072400000000, -0.0001570900000000 ] - [ 0.0020600900000000, 0.0033952400000000, -0.0008160800000000 ] - [ 0.0001944900000000, 0.0009168100000000, -0.0001605500000000 ] - [ 0.0037165800000000, -0.0060375000000000, -0.0017964600000000 ] - [ 0.0001479300000000, 0.0010183900000000, 0.0000768600000000 ] - [ -0.0015061000000000, -0.0017164900000000, -0.0002002200000000 ] - [ 0.0004662300000000, -0.0015836500000000, -0.0000276500000000 ] - [ 0.0042005400000000, -0.0026163100000000, 0.0029948900000000 ] - [ -0.0018749000000000, -0.0006236500000000, 0.0005235800000000 ] - [ -0.0001929000000000, -0.0007138000000000, -0.0003627300000000 ] - [ -0.0044581000000000, -0.0008764800000000, 0.0002260400000000 ] - [ 0.0009411000000000, 0.0011178600000000, 0.0010600700000000 ] - [ 0.0008326200000000, 0.0014798400000000, 0.0002476500000000 ] - [ 0.0004765600000000, 0.0021195100000000, -0.0005808800000000 ] - [ -0.0006437700000000, 0.0024078600000000, 0.0001351900000000 ] - [ 0.0032885600000000, -0.0026882000000000, 0.0030943800000000 ] - [ -0.0006867400000000, -0.0005210600000000, -0.0009474300000000 ] - [ -0.0004645000000000, 0.0001280900000000, -0.0002892800000000 ] - [ -0.0555366300000000, -0.0560930100000000, 0.0358209100000000 ] - [ -0.0002680100000000, 0.0015536000000000, 0.0004559300000000 ] - [ 0.0009918900000000, -0.0008756700000000, 0.0004986800000000 ] - [ -0.0006138500000000, 0.0010226300000000, -0.0006807000000000 ] - [ -0.0002389400000000, -0.0014406900000000, 0.0004018900000000 ] - [ -0.0013348500000000, -0.0000424000000000, 0.0009872900000000 ] - [ -0.0009802000000000, 0.0016023500000000, 0.0000379000000000 ]- atom: 27 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ 0.0005800400000000, -0.0015903700000000, -0.0011870500000000 ] - [ -0.0003226400000000, 0.0006379400000000, 0.0009694900000000 ] - [ 0.0001936400000000, 0.0003434600000000, 0.0004169800000000 ] - [ -0.0001269300000000, 0.0000701500000000, -0.0010019100000000 ] - [ -0.0001304200000000, -0.0002648300000000, -0.0008849100000000 ] - [ 0.0002511900000000, 0.0005102600000000, 0.0030659200000000 ] - [ 0.0007103000000000, -0.0120921900000000, 0.0142361200000000 ] - [ -0.0098885200000000, 0.0072228000000000, -0.0080357800000000 ] - [ 0.0135217200000000, 0.0020322900000000, 0.0078376400000000 ] - [ -0.0004689900000000, 0.0008470400000000, 0.0005330900000000 ] - [ -0.0000254000000000, 0.0002370100000000, 0.0002283200000000 ] - [ -0.0008179600000000, 0.0141582900000000, 0.0002490100000000 ] - [ -0.0030807500000000, -0.0026702700000000, 0.0006864000000000 ] - [ 0.0012148000000000, 0.0001534200000000, -0.0037822000000000 ] - [ -0.0002048000000000, 0.0004120200000000, -0.0006988800000000 ] - [ 0.0019708300000000, -0.0022365400000000, 0.0016846600000000 ] - [ 0.0001409800000000, -0.0003654000000000, 0.0003004400000000 ] - [ 0.0002791500000000, 0.0001045900000000, 0.0012180000000000 ] - [ 0.0064263800000000, 0.0073326700000000, 0.0413673800000000 ] - [ -0.0003310300000000, -0.0007306300000000, 0.0004006300000000 ] - [ 0.0017150400000000, 0.0001564000000000, -0.0012932200000000 ] - [ -0.0006881200000000, 0.0001969600000000, -0.0007235300000000 ] - [ -0.0205829300000000, -0.0022331500000000, -0.0016834500000000 ] - [ -0.0004425800000000, 0.0000755200000000, 0.0008546500000000 ] - [ 0.0006938600000000, 0.0000398900000000, 0.0003444200000000 ] - [ 0.0006906000000000, 0.0016881300000000, -0.0041580800000000 ] - [ 0.0972061900000000, -0.0108255200000000, -0.3601565100000000 ] - [ -0.0003360200000000, 0.0007961700000000, 0.0003778100000000 ] - [ -0.0007665800000000, -0.0002006600000000, 0.0000829700000000 ] - [ 0.0008377800000000, -0.0009716800000000, -0.0002786800000000 ] - [ 0.0002183100000000, 0.0003159500000000, -0.0000262400000000 ] - [ -0.0026091000000000, -0.0053428900000000, 0.0095734000000000 ] - [ -0.0012120900000000, 0.0011345800000000, 0.0053164700000000 ] - [ -0.0007489400000000, -0.0044623800000000, -0.0012978000000000 ] - [ -0.0001820200000000, 0.0003616300000000, -0.0005277900000000 ] - [ 0.0105864800000000, -0.0002402600000000, -0.0053654900000000 ] - [ 0.0010140400000000, 0.0064239700000000, 0.0021674500000000 ] - [ -0.0024026200000000, 0.0031363100000000, 0.0023293500000000 ] - [ 0.0011640000000000, -0.0003062500000000, -0.0000372300000000 ] - [ 0.0000996900000000, -0.0004489600000000, -0.0001865900000000 ] - [ 0.0005210200000000, 0.0013884600000000, -0.0019360300000000 ] - [ 0.0391916300000000, -0.0187933500000000, 0.0528651900000000 ] - [ 0.0000323100000000, -0.0006289700000000, 0.0007902000000000 ] - [ 0.0011336200000000, 0.0012113500000000, 0.0020942400000000 ] - [ -0.0016219200000000, 0.0003869300000000, -0.0049452100000000 ] - [ -0.0371452200000000, 0.0661543900000000, 0.1798042800000000 ] - [ 0.0003290600000000, -0.0001537500000000, -0.0005512400000000 ] - [ -0.0003406700000000, -0.0035018500000000, 0.0011114400000000 ] - [ 0.0002158100000000, -0.0006154200000000, -0.0001182600000000 ] - [ 0.0007961000000000, -0.0016277400000000, -0.0038911100000000 ] - [ -0.0001025400000000, -0.0001274000000000, -0.0001687900000000 ] - [ 0.0026920700000000, 0.0029670400000000, -0.0121332200000000 ] - [ -0.0002405500000000, 0.0003899600000000, 0.0017946800000000 ] - [ 0.0010535700000000, -0.0017223900000000, -0.0012992400000000 ] - [ 0.0003582900000000, -0.0004462000000000, 0.0005411400000000 ] - [ -0.0010838000000000, 0.0011918200000000, -0.0003682800000000 ] - [ 0.0001889100000000, -0.0003321200000000, -0.0002739700000000 ] - [ -0.0005285900000000, 0.0002755100000000, 0.0007592700000000 ] - [ 0.0005311400000000, 0.0002177100000000, 0.0002550400000000 ] - [ 0.0001329400000000, 0.0000685100000000, -0.0003502600000000 ] - [ -0.0031483000000000, -0.0038235100000000, 0.0001740800000000 ] - [ 0.0031959600000000, 0.0000595700000000, -0.0022032400000000 ] - [ -0.0001062800000000, -0.0004204300000000, 0.0002959600000000 ] - [ 0.0001290100000000, 0.0002371000000000, -0.0008520300000000 ] - [ -0.0006167000000000, 0.0001717900000000, -0.0000974000000000 ] - [ -0.0000521500000000, -0.0003931200000000, -0.0005937800000000 ] - [ -0.0070324300000000, 0.0004245500000000, 0.0255999000000000 ] - [ 0.0006907600000000, 0.0002224500000000, 0.0000567200000000 ] - [ -0.0004556300000000, 0.0027285300000000, -0.0029280400000000 ] - [ -0.0001003300000000, 0.0003589400000000, 0.0007491600000000 ] - [ -0.0004739700000000, 0.0005258000000000, 0.0002464300000000 ] - [ 0.0007627700000000, -0.0019538500000000, 0.0009778400000000 ] - [ -0.0008998100000000, -0.0003658400000000, -0.0000454900000000 ] - [ -0.0004177100000000, 0.0004719800000000, -0.0001059200000000 ] - [ 0.0048974200000000, 0.0044847400000000, -0.0012746500000000 ] - [ -0.0002278500000000, 0.0006612800000000, 0.0014793700000000 ] - [ -0.0002592700000000, 0.0000667100000000, -0.0005456500000000 ] - [ 0.0003105500000000, -0.0003851300000000, 0.0001211400000000 ] - [ -0.0020534700000000, 0.0013048300000000, 0.0002345500000000 ] - [ 0.0002389000000000, -0.0000522800000000, 0.0005450900000000 ] - [ -0.0001540000000000, 0.0023760100000000, 0.0006119800000000 ] - [ 0.0002393800000000, 0.0004514400000000, -0.0001866800000000 ] - [ 0.0047366900000000, -0.0023876000000000, -0.0027895300000000 ] - [ 0.0000045900000000, -0.0002271400000000, 0.0002072800000000 ] - [ 0.0012093700000000, -0.0011367700000000, 0.0003827400000000 ] - [ 0.0001914900000000, -0.0003549300000000, -0.0002305400000000 ] - [ -0.0110904200000000, -0.0004543100000000, -0.0054605500000000 ] - [ -0.0004381200000000, -0.0000922600000000, -0.0020141400000000 ] - [ -0.0002869800000000, 0.0000222500000000, -0.0009048000000000 ] - [ -0.0052733400000000, 0.0012117900000000, 0.0017356700000000 ] - [ -0.0019893100000000, -0.0015782000000000, 0.0006835300000000 ] - [ 0.0013702700000000, -0.0069835400000000, -0.0100271700000000 ] - [ 0.0000819800000000, 0.0008349000000000, -0.0006606700000000 ] - [ -0.0006148900000000, 0.0002163600000000, 0.0001376900000000 ] - [ 0.0027507200000000, -0.0010731800000000, 0.0078754300000000 ] - [ 0.0005171000000000, 0.0000994400000000, -0.0015964100000000 ] - [ -0.0001277600000000, 0.0006584500000000, -0.0000349300000000 ] - [ -0.0856048400000000, -0.0459945100000000, 0.0725422700000000 ] - [ 0.0001428600000000, 0.0003523400000000, 0.0003115800000000 ] - [ -0.0016144800000000, 0.0001338700000000, 0.0004273000000000 ] - [ -0.0000185500000000, 0.0003248200000000, -0.0007945800000000 ] - [ 0.0000755700000000, 0.0000411100000000, 0.0006034500000000 ] - [ 0.0009033500000000, -0.0004043600000000, -0.0012621100000000 ] - [ 0.0003480700000000, -0.0000680200000000, 0.0017140200000000 ]- atom: 27 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ -0.0001262800000000, 0.0013707600000000, 0.0012593900000000 ] - [ -0.0001438500000000, -0.0004410700000000, -0.0010567300000000 ] - [ 0.0002619700000000, -0.0001371800000000, -0.0003210500000000 ] - [ -0.0003258300000000, -0.0002780100000000, 0.0009040200000000 ] - [ 0.0005836600000000, 0.0000597100000000, 0.0009756000000000 ] - [ -0.0006997600000000, -0.0002936100000000, -0.0031501200000000 ] - [ -0.0002810100000000, 0.0124094900000000, -0.0141762700000000 ] - [ 0.0094522200000000, -0.0074334600000000, 0.0079017500000000 ] - [ -0.0130592900000000, -0.0016926200000000, -0.0077999800000000 ] - [ -0.0000319700000000, -0.0005287300000000, -0.0005113400000000 ] - [ 0.0003113400000000, 0.0002570900000000, 0.0003594000000000 ] - [ 0.0011313300000000, -0.0146966100000000, 0.0004215400000000 ] - [ 0.0035531300000000, 0.0023421300000000, -0.0007232600000000 ] - [ -0.0017151000000000, -0.0004876900000000, 0.0038010600000000 ] - [ -0.0000778000000000, 0.0000833300000000, 0.0001086500000000 ] - [ -0.0022251800000000, 0.0017311500000000, -0.0022703200000000 ] - [ 0.0003585200000000, 0.0006836300000000, -0.0003202200000000 ] - [ -0.0007752400000000, 0.0002195600000000, -0.0011894100000000 ] - [ -0.0061969000000000, -0.0066283700000000, -0.0405593400000000 ] - [ 0.0006207900000000, 0.0002308500000000, 0.0001875000000000 ] - [ -0.0012144400000000, -0.0004820200000000, 0.0012679500000000 ] - [ 0.0001925100000000, -0.0005154700000000, 0.0007430400000000 ] - [ 0.0203375800000000, 0.0027672700000000, 0.0011043800000000 ] - [ 0.0001576900000000, -0.0005728900000000, -0.0014424700000000 ] - [ -0.0002415000000000, 0.0003134000000000, -0.0004774200000000 ] - [ -0.0002309300000000, -0.0020308400000000, 0.0040110900000000 ] - [ -0.0976294500000000, 0.0026555000000000, 0.3505340300000000 ] - [ 0.0003789800000000, 0.0000635600000000, 0.0003803600000000 ] - [ 0.0003127200000000, -0.0001628800000000, 0.0000517100000000 ] - [ -0.0007943300000000, 0.0000986200000000, 0.0010451000000000 ] - [ -0.0006644400000000, 0.0000374700000000, 0.0001663600000000 ] - [ 0.0025610900000000, 0.0044317000000000, -0.0103438900000000 ] - [ 0.0016529700000000, -0.0007600200000000, -0.0054546800000000 ] - [ 0.0011919900000000, 0.0040937500000000, 0.0011607700000000 ] - [ 0.0001337300000000, 0.0005017600000000, -0.0002369200000000 ] - [ -0.0105057000000000, 0.0010981100000000, 0.0060863500000000 ] - [ -0.0014602700000000, -0.0067876100000000, -0.0020400600000000 ] - [ 0.0024490100000000, -0.0040071100000000, -0.0015579800000000 ] - [ -0.0015952800000000, 0.0006654800000000, 0.0001772700000000 ] - [ -0.0001438400000000, -0.0004216900000000, -0.0005764000000000 ] - [ -0.0014843000000000, -0.0021908300000000, 0.0016777200000000 ] - [ -0.0410417900000000, 0.0200179000000000, -0.0530697900000000 ] - [ -0.0000274400000000, 0.0006984100000000, -0.0002329700000000 ] - [ -0.0014559000000000, -0.0011241300000000, -0.0022052500000000 ] - [ 0.0013135000000000, -0.0004795300000000, 0.0047937900000000 ] - [ 0.0354622600000000, -0.0619685300000000, -0.1699978900000000 ] - [ -0.0003367600000000, 0.0005787100000000, 0.0000308900000000 ] - [ 0.0006666600000000, 0.0035902100000000, -0.0009702900000000 ] - [ 0.0003770600000000, 0.0001187000000000, -0.0013253300000000 ] - [ -0.0003087100000000, 0.0024456300000000, 0.0038482300000000 ] - [ 0.0000954800000000, -0.0002878600000000, -0.0003557200000000 ] - [ -0.0026934300000000, -0.0033974800000000, 0.0126796000000000 ] - [ 0.0012247300000000, -0.0012013700000000, -0.0015362400000000 ] - [ -0.0004960300000000, 0.0010966000000000, 0.0015129000000000 ] - [ -0.0000796900000000, -0.0002493000000000, 0.0007782600000000 ] - [ 0.0005993800000000, -0.0004134600000000, 0.0003942100000000 ] - [ 0.0001346600000000, 0.0002502300000000, 0.0004002700000000 ] - [ -0.0000648900000000, 0.0002216700000000, 0.0006847500000000 ] - [ -0.0011184400000000, -0.0007111000000000, 0.0011886900000000 ] - [ -0.0001345700000000, 0.0000081400000000, -0.0002100500000000 ] - [ 0.0025823300000000, 0.0031793300000000, -0.0004033800000000 ] - [ -0.0037351800000000, 0.0005595000000000, 0.0019825900000000 ] - [ -0.0003803600000000, -0.0003582200000000, -0.0002624900000000 ] - [ 0.0004675600000000, 0.0002637900000000, -0.0005925700000000 ] - [ 0.0006143700000000, -0.0002609300000000, -0.0004709200000000 ] - [ -0.0002242200000000, -0.0003038000000000, -0.0007221800000000 ] - [ 0.0068665800000000, 0.0012828300000000, -0.0250142600000000 ] - [ 0.0002928900000000, 0.0006008900000000, 0.0002078600000000 ] - [ 0.0001631000000000, -0.0020087000000000, 0.0016047700000000 ] - [ 0.0006589800000000, 0.0002722500000000, -0.0005364300000000 ] - [ 0.0004718200000000, -0.0005942300000000, 0.0003147200000000 ] - [ -0.0004724800000000, 0.0026493200000000, 0.0003170900000000 ] - [ -0.0000842200000000, -0.0004539000000000, -0.0002193700000000 ] - [ -0.0005628500000000, 0.0003478800000000, -0.0001589700000000 ] - [ -0.0048652500000000, -0.0043903800000000, 0.0018270400000000 ] - [ -0.0000951900000000, -0.0005720500000000, -0.0016087600000000 ] - [ -0.0000644800000000, -0.0001490600000000, 0.0004094500000000 ] - [ 0.0001785200000000, -0.0003942500000000, -0.0001520100000000 ] - [ 0.0020376000000000, -0.0008817400000000, -0.0007492400000000 ] - [ 0.0000849800000000, 0.0001373500000000, -0.0004108800000000 ] - [ 0.0007525300000000, -0.0028649700000000, -0.0020618400000000 ] - [ 0.0002481900000000, 0.0003291500000000, 0.0001549300000000 ] - [ -0.0047422500000000, 0.0019578100000000, 0.0022527100000000 ] - [ 0.0000036500000000, -0.0001887500000000, 0.0003137600000000 ] - [ -0.0002285900000000, 0.0003178000000000, -0.0001198500000000 ] - [ 0.0003672100000000, -0.0002756900000000, 0.0004412300000000 ] - [ 0.0113252900000000, -0.0002575200000000, 0.0067542300000000 ] - [ -0.0000565400000000, 0.0008739300000000, 0.0020376000000000 ] - [ 0.0006058100000000, -0.0001093800000000, 0.0010308800000000 ] - [ 0.0046395200000000, -0.0007169100000000, -0.0002902300000000 ] - [ 0.0013937000000000, 0.0010810300000000, 0.0007616900000000 ] - [ -0.0013645200000000, 0.0070746000000000, 0.0095121300000000 ] - [ -0.0006397700000000, -0.0014593300000000, 0.0004465600000000 ] - [ 0.0000551200000000, 0.0004174300000000, -0.0003488900000000 ] - [ -0.0032318500000000, 0.0002927900000000, -0.0078270500000000 ] - [ 0.0000792600000000, 0.0003929600000000, 0.0001506600000000 ] - [ 0.0001204700000000, -0.0007321500000000, -0.0005239700000000 ] - [ 0.0889060500000000, 0.0473749000000000, -0.0751292800000000 ] - [ -0.0001355600000000, 0.0000724000000000, 0.0002093300000000 ] - [ 0.0025876900000000, 0.0006831100000000, -0.0001644700000000 ] - [ -0.0002564200000000, 0.0003733400000000, -0.0005249600000000 ] - [ 0.0004777100000000, 0.0005837000000000, -0.0003895400000000 ] - [ -0.0009026700000000, 0.0003243200000000, 0.0018270700000000 ] - [ -0.0000731200000000, 0.0007705300000000, -0.0004000500000000 ]- atom: 41 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ 0.0088235500000000, -0.0001702600000000, 0.0008907100000000 ] - [ 0.0065585700000000, -0.0014486700000000, 0.0028430400000000 ] - [ -0.0026892200000000, -0.0002479500000000, 0.0001695400000000 ] - [ -0.0030768600000000, 0.0000389600000000, -0.0000951300000000 ] - [ -0.0013209000000000, 0.0002146100000000, -0.0002452100000000 ] - [ -0.0017726900000000, -0.0003358100000000, -0.0003961600000000 ] - [ 0.0026579300000000, -0.0012287100000000, -0.0005368500000000 ] - [ 0.0020162200000000, 0.0006734000000000, -0.0004888900000000 ] - [ 0.0022345100000000, 0.0022397500000000, 0.0016716800000000 ] - [ 0.0018854800000000, 0.0008460100000000, 0.0000794400000000 ] - [ -0.0007910000000000, -0.0021088900000000, -0.0003286000000000 ] - [ -0.0015504400000000, 0.0008620000000000, -0.0047094900000000 ] - [ 0.0860386500000000, -0.0337673900000000, 0.0471997800000000 ] - [ 0.0006143300000000, 0.0003901700000000, 0.0004406400000000 ] - [ -0.0003330900000000, -0.0015398200000000, 0.0003336400000000 ] - [ -0.0120687000000000, 0.0007757200000000, -0.0010753300000000 ] - [ -0.0007839300000000, 0.0004105500000000, -0.0006450800000000 ] - [ -0.0030182900000000, 0.0023735900000000, -0.0001271400000000 ] - [ -0.0022080400000000, -0.0053393800000000, 0.0051730900000000 ] - [ -0.0001084900000000, -0.0000243600000000, 0.0000981900000000 ] - [ -0.0007583700000000, 0.0002990700000000, -0.0001611300000000 ] - [ -0.0028939600000000, 0.0006700100000000, -0.0023920400000000 ] - [ -0.0010002300000000, -0.0005918700000000, -0.0007279800000000 ] - [ -0.0002158100000000, 0.0004771100000000, 0.0001564300000000 ] - [ -0.0011022800000000, 0.0028967400000000, -0.0007697200000000 ] - [ -0.0012899600000000, -0.0014237700000000, -0.0044096100000000 ] - [ 0.0024474400000000, -0.0016862200000000, 0.0011216500000000 ] - [ 0.0021765400000000, -0.0009098600000000, 0.0000510300000000 ] - [ -0.0125152100000000, -0.0014717300000000, -0.0002798000000000 ] - [ 0.0011061500000000, -0.0013401100000000, 0.0007963100000000 ] - [ -0.0003369500000000, 0.0022472200000000, 0.0010463100000000 ] - [ 0.1193843400000000, 0.0464337600000000, 0.0652570800000000 ] - [ -0.0018692300000000, 0.0059155500000000, 0.0040980800000000 ] - [ -0.0001191700000000, -0.0005632900000000, -0.0002954600000000 ] - [ -0.0012919100000000, 0.0000461200000000, -0.0010419400000000 ] - [ -0.0035161300000000, -0.0015773500000000, 0.0004270700000000 ] - [ -0.0002447600000000, -0.0014820800000000, 0.0005957500000000 ] - [ -0.0034071900000000, -0.0009352700000000, -0.0024385400000000 ] - [ -0.0011213500000000, 0.0011688700000000, -0.0004151200000000 ] - [ -0.0012235200000000, -0.0009887700000000, -0.0005432500000000 ] - [ -0.2770846200000000, -0.0139055600000000, -0.1530203800000000 ] - [ -0.0029882900000000, 0.0004875800000000, -0.0012326000000000 ] - [ 0.0003422100000000, 0.0016125300000000, 0.0000279900000000 ] - [ 0.0000716600000000, 0.0011030900000000, 0.0144896100000000 ] - [ -0.0011006100000000, -0.0015518400000000, -0.0019949200000000 ] - [ -0.0008045100000000, 0.0009087600000000, -0.0019232700000000 ] - [ -0.0004947600000000, 0.0003083300000000, -0.0001971300000000 ] - [ -0.0003320300000000, 0.0002041500000000, -0.0005329400000000 ] - [ 0.0025223400000000, -0.0001990500000000, 0.0003162900000000 ] - [ -0.0002262600000000, -0.0012869200000000, 0.0183376600000000 ] - [ -0.0002684700000000, 0.0010463200000000, -0.0005604000000000 ] - [ 0.0030029900000000, 0.0121488100000000, 0.0017620100000000 ] - [ -0.0006421500000000, -0.0002734800000000, -0.0001572200000000 ] - [ -0.0002705400000000, 0.0000268300000000, 0.0002103100000000 ] - [ -0.0002315800000000, 0.0013468500000000, 0.0011669700000000 ] - [ -0.0007751400000000, 0.0004640900000000, -0.0004066400000000 ] - [ -0.0012332400000000, -0.0003379300000000, -0.0005047400000000 ] - [ 0.0003086200000000, -0.0002382300000000, 0.0006905900000000 ] - [ 0.0296634800000000, 0.0018728100000000, 0.0015313800000000 ] - [ 0.0030773800000000, 0.0030240700000000, -0.0009978400000000 ] - [ -0.0011501200000000, -0.0016420500000000, 0.0003363500000000 ] - [ 0.0029303700000000, -0.0099804300000000, 0.0015507200000000 ] - [ -0.0015394300000000, -0.0000893800000000, -0.0001840900000000 ] - [ 0.0002122300000000, -0.0013700100000000, -0.0003755400000000 ] - [ 0.0002095300000000, -0.0017798500000000, -0.0002422800000000 ] - [ 0.0006207900000000, 0.0001812300000000, -0.0006713700000000 ] - [ -0.0010185700000000, 0.0015013500000000, 0.0006571300000000 ] - [ -0.0023170100000000, 0.0007944600000000, 0.0001745000000000 ] - [ 0.0348249900000000, -0.0009570200000000, 0.0011865600000000 ] - [ 0.0000905900000000, -0.0007545200000000, -0.0002592400000000 ] - [ 0.0030569400000000, -0.0028197300000000, -0.0003080300000000 ] - [ 0.0023643700000000, 0.0003085900000000, 0.0017237900000000 ] - [ 0.0005277600000000, -0.0003476400000000, 0.0001826600000000 ] - [ 0.0007283700000000, 0.0004126200000000, 0.0003449600000000 ] - [ 0.0003971300000000, 0.0005819200000000, 0.0003244100000000 ] - [ 0.0002947100000000, -0.0000078000000000, 0.0001193300000000 ] - [ 0.0006322500000000, -0.0004892700000000, 0.0008331000000000 ] - [ 0.0010319900000000, 0.0000524100000000, 0.0007949100000000 ] - [ 0.0036201000000000, 0.0017517900000000, -0.0013785900000000 ] - [ 0.0039965600000000, 0.0000065000000000, 0.0034837700000000 ] - [ 0.0002387900000000, -0.0002230600000000, -0.0007343000000000 ] - [ 0.0007183400000000, 0.0005161000000000, 0.0001030700000000 ] - [ 0.0009453300000000, 0.0002512700000000, 0.0004029700000000 ] - [ 0.0006992300000000, 0.0006637600000000, 0.0000613400000000 ] - [ 0.0033841800000000, -0.0005661900000000, 0.0019737200000000 ] - [ 0.0040459000000000, -0.0021584000000000, -0.0011956300000000 ] - [ 0.0024468200000000, 0.0008508300000000, 0.0001005100000000 ] - [ 0.0033900800000000, 0.0003251100000000, 0.0030965000000000 ] - [ 0.0010983400000000, -0.0006507400000000, 0.0001204200000000 ] - [ -0.0002502800000000, -0.0005069800000000, 0.0007802700000000 ] - [ 0.0001982900000000, -0.0000176500000000, 0.0006561100000000 ] - [ -0.0001654100000000, 0.0027333100000000, -0.0007514500000000 ] - [ 0.0000293000000000, -0.0003026200000000, -0.0000206700000000 ] - [ 0.0004136800000000, -0.0005637000000000, -0.0003473100000000 ] - [ 0.0007619500000000, 0.0001899000000000, -0.0000910800000000 ] - [ 0.0020899800000000, -0.0009275700000000, -0.0011834700000000 ] - [ 0.0003929400000000, -0.0005647400000000, -0.0002766900000000 ] - [ -0.0002595400000000, 0.0003861100000000, -0.0004245900000000 ] - [ 0.0003226200000000, 0.0003378300000000, 0.0003678800000000 ] - [ 0.0030135500000000, 0.0004533700000000, 0.0010980900000000 ] - [ 0.0003873500000000, 0.0002477600000000, -0.0007017700000000 ] - [ 0.0010634100000000, -0.0003751500000000, 0.0007327600000000 ] - [ -0.0003387000000000, -0.0024639200000000, 0.0000003100000000 ] - [ 0.0000077700000000, 0.0004533400000000, 0.0006083100000000 ]- atom: 41 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ -0.0083233800000000, -0.0001021600000000, -0.0008601400000000 ] - [ -0.0070580800000000, 0.0015997300000000, -0.0028839200000000 ] - [ 0.0031397600000000, 0.0004595500000000, -0.0000842600000000 ] - [ 0.0026271000000000, -0.0002408300000000, 0.0000098300000000 ] - [ 0.0017708200000000, -0.0004231400000000, 0.0003410800000000 ] - [ 0.0013223200000000, 0.0005421700000000, 0.0003006100000000 ] - [ -0.0022038300000000, 0.0014398900000000, 0.0006328100000000 ] - [ -0.0024695000000000, -0.0008787200000000, 0.0003928100000000 ] - [ -0.0017409700000000, -0.0019143100000000, -0.0016915300000000 ] - [ -0.0023722000000000, -0.0005235000000000, -0.0000562900000000 ] - [ 0.0010679000000000, 0.0026208900000000, 0.0009160300000000 ] - [ 0.0018449000000000, -0.0013575000000000, 0.0053326600000000 ] - [ -0.0892969300000000, 0.0356887000000000, -0.0505944500000000 ] - [ -0.0011109400000000, -0.0007146400000000, -0.0004191600000000 ] - [ 0.0000396800000000, 0.0020307800000000, -0.0009205300000000 ] - [ 0.0117525700000000, -0.0012706100000000, 0.0004811400000000 ] - [ 0.0012885200000000, -0.0000853000000000, 0.0006208800000000 ] - [ 0.0025155700000000, -0.0020707300000000, 0.0001476600000000 ] - [ 0.0025149400000000, 0.0058412600000000, -0.0046037600000000 ] - [ 0.0003873100000000, -0.0004712300000000, 0.0004881000000000 ] - [ 0.0012608200000000, -0.0006184600000000, 0.0001398400000000 ] - [ 0.0023815400000000, -0.0009988000000000, 0.0024314100000000 ] - [ 0.0007235000000000, 0.0010871100000000, 0.0001445300000000 ] - [ -0.0000763200000000, -0.0009718200000000, -0.0007433000000000 ] - [ 0.0015528800000000, -0.0025208300000000, 0.0006357800000000 ] - [ 0.0017233400000000, 0.0010729500000000, 0.0042412600000000 ] - [ -0.0024916800000000, 0.0025537100000000, -0.0018867100000000 ] - [ -0.0021448900000000, 0.0017778500000000, 0.0007088300000000 ] - [ 0.0120963400000000, 0.0011205300000000, 0.0004087800000000 ] - [ -0.0010546600000000, 0.0004707500000000, -0.0000278300000000 ] - [ -0.0001009300000000, -0.0018982900000000, -0.0009157300000000 ] - [ -0.1148427500000000, -0.0444594700000000, -0.0619255500000000 ] - [ 0.0022921100000000, -0.0055546500000000, -0.0042129300000000 ] - [ 0.0005689900000000, 0.0002075400000000, 0.0001654000000000 ] - [ 0.0012426200000000, 0.0008232600000000, 0.0002824800000000 ] - [ 0.0035676000000000, 0.0024177600000000, 0.0003373100000000 ] - [ -0.0001940500000000, 0.0011301000000000, -0.0004643700000000 ] - [ 0.0034612900000000, 0.0000599000000000, 0.0031793600000000 ] - [ 0.0006688800000000, -0.0008146100000000, 0.0005451200000000 ] - [ 0.0011699000000000, 0.0001244500000000, -0.0002229000000000 ] - [ 0.2750526500000000, 0.0080621300000000, 0.1519470200000000 ] - [ 0.0020048900000000, 0.0003304900000000, 0.0009670100000000 ] - [ -0.0003368800000000, -0.0015347600000000, 0.0005330400000000 ] - [ -0.0003206700000000, -0.0009933800000000, -0.0145956100000000 ] - [ 0.0007824900000000, 0.0014655900000000, 0.0018604400000000 ] - [ 0.0012855800000000, -0.0016901900000000, 0.0018927900000000 ] - [ 0.0004911500000000, 0.0001124200000000, -0.0003260100000000 ] - [ 0.0006540700000000, -0.0001194400000000, 0.0006633300000000 ] - [ -0.0019039500000000, -0.0002995900000000, -0.0017566600000000 ] - [ 0.0006162500000000, 0.0020708300000000, -0.0183020000000000 ] - [ 0.0002633000000000, -0.0014635500000000, 0.0000354200000000 ] - [ -0.0030361900000000, -0.0124986300000000, -0.0011919100000000 ] - [ 0.0016255300000000, -0.0005432200000000, 0.0004229500000000 ] - [ 0.0008251100000000, -0.0006559000000000, 0.0000048600000000 ] - [ 0.0005192100000000, -0.0020491800000000, 0.0001524000000000 ] - [ 0.0002870800000000, 0.0003158900000000, 0.0004371600000000 ] - [ 0.0015520800000000, 0.0002570000000000, 0.0006379000000000 ] - [ -0.0009122300000000, 0.0007358700000000, 0.0007548900000000 ] - [ -0.0307061300000000, -0.0023889000000000, -0.0001048200000000 ] - [ -0.0030936000000000, -0.0029740500000000, 0.0004440100000000 ] - [ 0.0005949400000000, 0.0010101200000000, -0.0005442800000000 ] - [ -0.0034356800000000, 0.0106165200000000, -0.0017853800000000 ] - [ 0.0010546800000000, -0.0006897700000000, 0.0002188800000000 ] - [ 0.0003743500000000, 0.0018618300000000, -0.0010719700000000 ] - [ -0.0002193400000000, 0.0017079800000000, -0.0003139000000000 ] - [ -0.0008907500000000, -0.0008778700000000, -0.0006457400000000 ] - [ 0.0010188500000000, -0.0010817000000000, -0.0001344600000000 ] - [ 0.0033013400000000, 0.0000417200000000, 0.0000899500000000 ] - [ -0.0343959100000000, 0.0016159700000000, -0.0024920700000000 ] - [ 0.0004657100000000, 0.0013890700000000, 0.0004737200000000 ] - [ -0.0030399200000000, 0.0027188400000000, 0.0008623800000000 ] - [ -0.0021049800000000, 0.0003876800000000, -0.0004118700000000 ] - [ -0.0015119600000000, -0.0004740300000000, -0.0004481500000000 ] - [ -0.0017127100000000, 0.0004029500000000, -0.0006112700000000 ] - [ -0.0003989100000000, -0.0005040100000000, 0.0002372800000000 ] - [ -0.0006195300000000, 0.0000913900000000, -0.0002565900000000 ] - [ -0.0009583400000000, 0.0004005600000000, -0.0009637100000000 ] - [ -0.0005421000000000, -0.0008367200000000, -0.0008288500000000 ] - [ -0.0036052700000000, -0.0013149200000000, 0.0008392100000000 ] - [ -0.0036936800000000, 0.0000796400000000, -0.0033814000000000 ] - [ 0.0003565700000000, -0.0002730900000000, -0.0007114700000000 ] - [ -0.0002293200000000, 0.0002636000000000, -0.0001329200000000 ] - [ -0.0009574300000000, -0.0006676800000000, -0.0009238400000000 ] - [ -0.0006910000000000, -0.0010877400000000, 0.0004622500000000 ] - [ -0.0024018800000000, -0.0002513100000000, -0.0017084300000000 ] - [ -0.0035085700000000, 0.0015434200000000, 0.0014240500000000 ] - [ -0.0021822000000000, -0.0015400700000000, 0.0012204700000000 ] - [ -0.0038652800000000, 0.0004571600000000, -0.0030390300000000 ] - [ -0.0007718400000000, 0.0005700000000000, 0.0000167400000000 ] - [ -0.0003427200000000, 0.0010026500000000, 0.0006665300000000 ] - [ -0.0007962900000000, -0.0004801900000000, 0.0007885800000000 ] - [ 0.0001606400000000, -0.0026656300000000, 0.0001917000000000 ] - [ -0.0005907700000000, -0.0003303300000000, -0.0001904400000000 ] - [ -0.0009738200000000, 0.0011894500000000, 0.0001321900000000 ] - [ -0.0012521300000000, -0.0009661100000000, 0.0001199200000000 ] - [ -0.0014794500000000, 0.0014301700000000, -0.0002658700000000 ] - [ -0.0003925000000000, 0.0004905400000000, -0.0002839600000000 ] - [ -0.0000230700000000, -0.0010838100000000, -0.0008926200000000 ] - [ -0.0003143500000000, 0.0000802500000000, 0.0001550800000000 ] - [ -0.0020280100000000, 0.0003701400000000, -0.0008328300000000 ] - [ -0.0006591100000000, 0.0004473900000000, -0.0006181600000000 ] - [ -0.0004996100000000, 0.0010087700000000, -0.0005234100000000 ] - [ 0.0003414500000000, 0.0023842100000000, 0.0005593700000000 ] - [ 0.0002700700000000, 0.0002442500000000, 0.0007077700000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011736100000000, 0.0051308400000000, -0.0008585400000000 ] - [ -0.0013352700000000, 0.0050473600000000, 0.0010014200000000 ] - [ -0.0000967700000000, 0.0005486900000000, -0.0000153500000000 ] - [ -0.0000096500000000, 0.0004583000000000, 0.0000002000000000 ] - [ 0.0005308700000000, -0.0008970200000000, 0.0003008300000000 ] - [ -0.0005858000000000, -0.0006211800000000, -0.0002774100000000 ] - [ 0.0006822400000000, -0.0025489600000000, -0.0012995700000000 ] - [ -0.0004282800000000, -0.0024532900000000, 0.0011468300000000 ] - [ 0.0012109300000000, 0.0019705400000000, -0.0014927300000000 ] - [ 0.0018539900000000, -0.0026394800000000, 0.0009949100000000 ] - [ -0.0014549100000000, 0.0002510000000000, 0.0003082600000000 ] - [ 0.0005852100000000, 0.0018201700000000, -0.0006675200000000 ] - [ -0.0301007200000000, 0.0362782600000000, -0.0204512800000000 ] - [ -0.0003289800000000, -0.0020942400000000, 0.0001631500000000 ] - [ -0.0012589400000000, -0.0005437900000000, -0.0010538600000000 ] - [ -0.0005270900000000, 0.0004761500000000, -0.0000359400000000 ] - [ 0.0006909900000000, -0.0005522500000000, -0.0000524000000000 ] - [ 0.0006343900000000, 0.0014871600000000, -0.0005671400000000 ] - [ -0.0041480700000000, -0.0043105700000000, 0.0054736900000000 ] - [ 0.0000286000000000, -0.0011137600000000, 0.0002004300000000 ] - [ 0.0002118500000000, -0.0010640400000000, 0.0000883800000000 ] - [ -0.0003634800000000, 0.0009505900000000, 0.0001873100000000 ] - [ -0.0008385800000000, 0.0000383300000000, -0.0004551900000000 ] - [ -0.0002053000000000, -0.0028939400000000, -0.0001952300000000 ] - [ 0.0020825200000000, 0.0004054300000000, -0.0000547600000000 ] - [ -0.0005002600000000, 0.0022418200000000, 0.0005889700000000 ] - [ -0.0008057800000000, 0.0024201100000000, 0.0012955400000000 ] - [ -0.0026524900000000, -0.0030110000000000, -0.0009478300000000 ] - [ -0.0004568800000000, 0.0005481100000000, -0.0002293600000000 ] - [ 0.0002627500000000, -0.0027463200000000, 0.0002317500000000 ] - [ 0.0012984200000000, -0.0006925400000000, 0.0006117000000000 ] - [ 0.0408883900000000, 0.0474889800000000, 0.0275315300000000 ] - [ 0.0047166400000000, -0.0049496200000000, -0.0046412600000000 ] - [ 0.0002751000000000, -0.0012410800000000, -0.0000364100000000 ] - [ -0.0005098700000000, -0.0002843600000000, -0.0004314900000000 ] - [ -0.0010647400000000, 0.0017432500000000, 0.0009097800000000 ] - [ -0.0003541400000000, -0.0033198200000000, 0.0002177600000000 ] - [ -0.0001723600000000, 0.0008552600000000, 0.0000658500000000 ] - [ 0.0004096100000000, -0.0000417400000000, 0.0002552900000000 ] - [ -0.0000971100000000, -0.0014329600000000, -0.0004586900000000 ] - [ -0.0115866700000000, -0.0875344900000000, -0.0079148500000000 ] - [ -0.0005688400000000, 0.0000549200000000, -0.0001138500000000 ] - [ 0.0020427300000000, -0.0015035500000000, -0.0019452200000000 ] - [ 0.0005509800000000, -0.0051558000000000, 0.0005540700000000 ] - [ -0.0012435400000000, 0.0006992000000000, 0.0018860100000000 ] - [ 0.0011291200000000, 0.0001672900000000, -0.0021496400000000 ] - [ 0.0006960900000000, 0.0026062200000000, -0.0004597000000000 ] - [ 0.0002377800000000, 0.0012374400000000, -0.0004115700000000 ] - [ 0.0010092600000000, -0.0009590500000000, -0.0008549500000000 ] - [ -0.0010953900000000, -0.0065228700000000, -0.0005439800000000 ] - [ 0.0002325600000000, 0.0015891900000000, -0.0003153100000000 ] - [ 0.0113706300000000, 0.0092870200000000, 0.0034700500000000 ] - [ 0.0003567400000000, 0.0007603700000000, 0.0000971400000000 ] - [ -0.0003378200000000, 0.0018934800000000, 0.0003083200000000 ] - [ 0.0018724500000000, 0.0005498000000000, 0.0011694800000000 ] - [ -0.0004195100000000, 0.0015344000000000, 0.0003249000000000 ] - [ -0.0008848300000000, 0.0009015200000000, -0.0008173300000000 ] - [ -0.0013285000000000, 0.0005098800000000, 0.0006140900000000 ] - [ 0.0020965600000000, -0.0049414400000000, 0.0011480400000000 ] - [ 0.0002940000000000, -0.0005658900000000, -0.0001349200000000 ] - [ -0.0006447200000000, -0.0024995900000000, 0.0005571500000000 ] - [ -0.0101544200000000, 0.0091749200000000, -0.0028760700000000 ] - [ 0.0008516300000000, 0.0006228800000000, 0.0009238300000000 ] - [ -0.0016076000000000, 0.0010000600000000, -0.0011904800000000 ] - [ -0.0021098000000000, -0.0013087100000000, 0.0021267300000000 ] - [ 0.0006921500000000, -0.0000777900000000, -0.0005264000000000 ] - [ 0.0003207600000000, -0.0018985300000000, -0.0003467900000000 ] - [ 0.0008659500000000, 0.0048533500000000, 0.0003847300000000 ] - [ -0.0024442300000000, -0.0061204500000000, -0.0016863600000000 ] - [ -0.0001357100000000, 0.0019176100000000, 0.0002892600000000 ] - [ -0.0001814400000000, -0.0007898800000000, 0.0001396700000000 ] - [ -0.0002346200000000, -0.0003539800000000, 0.0008724900000000 ] - [ -0.0004283300000000, 0.0000437700000000, -0.0000997500000000 ] - [ -0.0004979700000000, 0.0004978100000000, -0.0001304900000000 ] - [ 0.0001054200000000, 0.0006540500000000, 0.0004102400000000 ] - [ -0.0002149400000000, 0.0004691400000000, -0.0000272300000000 ] - [ -0.0005866200000000, -0.0000002900000000, -0.0002702400000000 ] - [ 0.0006352800000000, -0.0003171900000000, 0.0001615100000000 ] - [ -0.0001465600000000, -0.0007688500000000, -0.0001630200000000 ] - [ 0.0002918800000000, -0.0003875200000000, 0.0003620700000000 ] - [ 0.0002048200000000, 0.0005963500000000, -0.0005167900000000 ] - [ 0.0003353400000000, 0.0007910100000000, -0.0000278500000000 ] - [ 0.0004051400000000, -0.0008171900000000, -0.0000347200000000 ] - [ 0.0003670500000000, 0.0003816700000000, 0.0001539300000000 ] - [ 0.0006471200000000, -0.0008910000000000, 0.0002250300000000 ] - [ 0.0006722900000000, -0.0014052500000000, -0.0001074100000000 ] - [ 0.0023951500000000, -0.0002791800000000, -0.0000555500000000 ] - [ -0.0001320700000000, -0.0000617800000000, -0.0000442600000000 ] - [ -0.0000867600000000, -0.0001271300000000, 0.0002206200000000 ] - [ -0.0007744000000000, 0.0000869000000000, 0.0005852600000000 ] - [ 0.0000066100000000, 0.0005699800000000, 0.0006024400000000 ] - [ 0.0004374100000000, 0.0035071700000000, -0.0008574200000000 ] - [ -0.0002761400000000, 0.0003766400000000, -0.0001854900000000 ] - [ -0.0006817300000000, 0.0008232200000000, -0.0000123600000000 ] - [ 0.0000610000000000, -0.0004474000000000, -0.0002040800000000 ] - [ -0.0021085800000000, 0.0004307400000000, 0.0000133400000000 ] - [ -0.0000665000000000, 0.0005111800000000, -0.0003910300000000 ] - [ 0.0002649800000000, -0.0005470500000000, -0.0004249300000000 ] - [ 0.0000385000000000, 0.0008684600000000, 0.0003515400000000 ] - [ 0.0005317900000000, 0.0002134300000000, 0.0001550200000000 ] - [ -0.0002693000000000, 0.0011139100000000, -0.0005770500000000 ] - [ -0.0000111400000000, -0.0001445900000000, -0.0001415700000000 ] - [ -0.0002891900000000, 0.0032014700000000, 0.0006280400000000 ] - [ 0.0002880900000000, 0.0012216300000000, 0.0004720200000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006141100000000, -0.0055139700000000, 0.0007916000000000 ] - [ 0.0007768200000000, -0.0050135700000000, -0.0009420100000000 ] - [ 0.0005521300000000, -0.0003486400000000, 0.0001113000000000 ] - [ -0.0004442700000000, -0.0006726000000000, -0.0000962000000000 ] - [ -0.0000754100000000, 0.0006923400000000, -0.0002034100000000 ] - [ 0.0001328900000000, 0.0008319100000000, 0.0001820200000000 ] - [ -0.0002305200000000, 0.0027566400000000, 0.0013902200000000 ] - [ -0.0000265100000000, 0.0022463300000000, -0.0012370400000000 ] - [ -0.0007109800000000, -0.0016355000000000, 0.0014664800000000 ] - [ -0.0023715100000000, 0.0029723000000000, -0.0009809100000000 ] - [ 0.0017499500000000, 0.0002363500000000, 0.0002786500000000 ] - [ -0.0002937000000000, -0.0023325600000000, 0.0013032400000000 ] - [ 0.0300152300000000, -0.0369270200000000, 0.0200269300000000 ] - [ -0.0001737300000000, 0.0017740700000000, -0.0001421300000000 ] - [ 0.0009822500000000, 0.0010359800000000, 0.0004698000000000 ] - [ 0.0002858600000000, -0.0009765800000000, -0.0005504900000000 ] - [ -0.0001946200000000, 0.0008724500000000, 0.0000315100000000 ] - [ -0.0011294400000000, -0.0011549400000000, 0.0005884300000000 ] - [ 0.0044237000000000, 0.0048115800000000, -0.0048831800000000 ] - [ 0.0002603100000000, 0.0006175100000000, 0.0003872300000000 ] - [ 0.0002865700000000, 0.0007402400000000, -0.0001094700000000 ] - [ -0.0001355800000000, -0.0012658400000000, -0.0001662100000000 ] - [ 0.0005516400000000, 0.0004644800000000, -0.0001336500000000 ] - [ -0.0000746200000000, 0.0023991100000000, -0.0003923100000000 ] - [ -0.0016495700000000, -0.0000644900000000, -0.0000809700000000 ] - [ 0.0009435600000000, -0.0026137300000000, -0.0007601100000000 ] - [ 0.0007636100000000, -0.0015383000000000, -0.0020500200000000 ] - [ 0.0027186300000000, 0.0038872500000000, 0.0017189900000000 ] - [ -0.0000191600000000, -0.0009038700000000, 0.0003655900000000 ] - [ -0.0002164200000000, 0.0018848500000000, 0.0005238700000000 ] - [ -0.0017517200000000, 0.0010382700000000, -0.0004817400000000 ] - [ -0.0401539400000000, -0.0487073000000000, -0.0277543300000000 ] - [ -0.0042584000000000, 0.0052991500000000, 0.0044952500000000 ] - [ 0.0001675700000000, 0.0008893200000000, -0.0001001000000000 ] - [ 0.0004695700000000, 0.0011510400000000, -0.0003285300000000 ] - [ 0.0011064800000000, -0.0008624100000000, -0.0001495800000000 ] - [ -0.0000948500000000, 0.0029658200000000, -0.0000807300000000 ] - [ 0.0002176700000000, -0.0017121300000000, 0.0007008500000000 ] - [ -0.0008514000000000, 0.0004000700000000, -0.0001211000000000 ] - [ 0.0000589200000000, 0.0005632900000000, -0.0003017800000000 ] - [ 0.0103918300000000, 0.0875160000000000, 0.0075140300000000 ] - [ -0.0004124900000000, 0.0007582200000000, -0.0001516300000000 ] - [ -0.0020571300000000, 0.0015972500000000, 0.0025297800000000 ] - [ -0.0008357900000000, 0.0052607600000000, -0.0006007300000000 ] - [ 0.0009149900000000, -0.0007841200000000, -0.0020111500000000 ] - [ -0.0006361000000000, -0.0009487700000000, 0.0021137300000000 ] - [ -0.0007076500000000, -0.0021895700000000, -0.0000642400000000 ] - [ 0.0000879300000000, -0.0011535200000000, 0.0005433500000000 ] - [ -0.0004045200000000, 0.0004629000000000, -0.0005840600000000 ] - [ 0.0015298900000000, 0.0073168600000000, 0.0004109900000000 ] - [ -0.0002421600000000, -0.0020119500000000, -0.0002066300000000 ] - [ -0.0112307700000000, -0.0095989300000000, -0.0028655900000000 ] - [ 0.0006265400000000, -0.0015791100000000, 0.0001681000000000 ] - [ 0.0009006600000000, -0.0025280800000000, -0.0000938500000000 ] - [ -0.0016074700000000, -0.0012466300000000, 0.0001458800000000 ] - [ -0.0000683600000000, -0.0007559300000000, -0.0002923000000000 ] - [ 0.0012141300000000, -0.0009849800000000, 0.0009597100000000 ] - [ 0.0007347700000000, -0.0000096200000000, 0.0008331600000000 ] - [ -0.0026100000000000, 0.0044626000000000, 0.0003066500000000 ] - [ -0.0002919600000000, 0.0006509200000000, -0.0004285600000000 ] - [ 0.0000862000000000, 0.0018669700000000, -0.0007642000000000 ] - [ 0.0094998000000000, -0.0084749300000000, 0.0026099900000000 ] - [ -0.0013450600000000, -0.0014044200000000, -0.0008972800000000 ] - [ 0.0022199300000000, -0.0005007200000000, -0.0002521100000000 ] - [ 0.0021243300000000, 0.0012552700000000, -0.0027131300000000 ] - [ -0.0009738300000000, -0.0006173300000000, -0.0007913300000000 ] - [ -0.0003125400000000, 0.0023121100000000, 0.0008651400000000 ] - [ 0.0001121300000000, -0.0040766200000000, -0.0001237600000000 ] - [ 0.0020666000000000, 0.0068296600000000, 0.0003480000000000 ] - [ 0.0006985900000000, -0.0012887700000000, -0.0000788900000000 ] - [ 0.0001766200000000, 0.0007289300000000, 0.0004240200000000 ] - [ 0.0005035600000000, 0.0010527400000000, 0.0004360900000000 ] - [ -0.0005534700000000, -0.0008616100000000, -0.0001630900000000 ] - [ -0.0004855400000000, 0.0003215500000000, -0.0001351600000000 ] - [ -0.0001035300000000, -0.0005826600000000, 0.0001512900000000 ] - [ -0.0001087700000000, -0.0003839900000000, -0.0001050500000000 ] - [ 0.0002645600000000, -0.0000811700000000, 0.0001372900000000 ] - [ -0.0001492400000000, -0.0004602300000000, -0.0001939200000000 ] - [ 0.0001315800000000, 0.0011826100000000, -0.0003566400000000 ] - [ 0.0000378700000000, 0.0004696700000000, -0.0002225100000000 ] - [ 0.0003965200000000, -0.0010942300000000, -0.0009288000000000 ] - [ 0.0001526200000000, -0.0000104900000000, -0.0000069300000000 ] - [ -0.0004112100000000, 0.0003886500000000, -0.0004911900000000 ] - [ -0.0003620900000000, -0.0008021600000000, 0.0003682800000000 ] - [ 0.0003332900000000, 0.0000736200000000, 0.0000395900000000 ] - [ -0.0001106900000000, 0.0007681400000000, 0.0003185700000000 ] - [ -0.0021112800000000, -0.0004224200000000, 0.0013698200000000 ] - [ -0.0003670000000000, 0.0008407200000000, 0.0000683000000000 ] - [ 0.0004094100000000, 0.0000399100000000, -0.0000888300000000 ] - [ 0.0001760000000000, 0.0004067900000000, 0.0008585500000000 ] - [ -0.0006015100000000, -0.0010674000000000, 0.0008424900000000 ] - [ -0.0004375600000000, -0.0034332300000000, 0.0002942900000000 ] - [ -0.0002830100000000, -0.0010073400000000, -0.0000255700000000 ] - [ 0.0001238000000000, -0.0001874800000000, -0.0001993700000000 ] - [ -0.0005501900000000, -0.0003360500000000, 0.0002374400000000 ] - [ 0.0026958100000000, 0.0000651000000000, -0.0014535300000000 ] - [ 0.0000649700000000, -0.0005857100000000, -0.0001715100000000 ] - [ -0.0005403400000000, -0.0001543700000000, -0.0008927000000000 ] - [ -0.0000323300000000, -0.0004457400000000, 0.0001708800000000 ] - [ 0.0004475300000000, 0.0006006600000000, 0.0001073500000000 ] - [ -0.0000141400000000, -0.0004158300000000, -0.0007396800000000 ] - [ 0.0005679600000000, 0.0007694400000000, 0.0003531700000000 ] - [ 0.0002890000000000, -0.0032721700000000, -0.0000636000000000 ] - [ -0.0000145800000000, -0.0005266800000000, 0.0008456400000000 ]- atom: 41 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ 0.0016725600000000, -0.0010320200000000, 0.0027655300000000 ] - [ 0.0010519700000000, 0.0004722700000000, 0.0038037000000000 ] - [ -0.0002074100000000, -0.0001199200000000, -0.0003157600000000 ] - [ -0.0005612900000000, 0.0001637900000000, -0.0003727900000000 ] - [ -0.0001084300000000, -0.0000076600000000, 0.0000274200000000 ] - [ -0.0005773800000000, -0.0000461100000000, -0.0000798200000000 ] - [ 0.0006846400000000, -0.0006299100000000, -0.0002973600000000 ] - [ 0.0001375400000000, 0.0004834200000000, -0.0002841900000000 ] - [ 0.0014039900000000, 0.0004903800000000, -0.0011305900000000 ] - [ -0.0006081300000000, 0.0004277700000000, 0.0013323800000000 ] - [ 0.0003985900000000, 0.0002230800000000, 0.0004555500000000 ] - [ -0.0011943500000000, 0.0009410700000000, -0.0092174300000000 ] - [ 0.0312046500000000, -0.0166843800000000, 0.0388434600000000 ] - [ -0.0002227600000000, -0.0005764300000000, -0.0000567100000000 ] - [ -0.0001811200000000, -0.0006682400000000, -0.0014991900000000 ] - [ -0.0003306100000000, 0.0002532200000000, -0.0003612000000000 ] - [ -0.0000738200000000, 0.0002007300000000, 0.0000758500000000 ] - [ -0.0006884300000000, 0.0001371600000000, -0.0000377900000000 ] - [ -0.0005296500000000, -0.0007934600000000, 0.0035107100000000 ] - [ 0.0001885700000000, -0.0001643200000000, 0.0001962700000000 ] - [ 0.0001635100000000, -0.0002956600000000, -0.0000113500000000 ] - [ -0.0021998400000000, 0.0001704900000000, 0.0004419700000000 ] - [ -0.0003610900000000, -0.0002210300000000, -0.0006248900000000 ] - [ -0.0002319800000000, 0.0000443100000000, 0.0000169500000000 ] - [ 0.0007732700000000, 0.0002685500000000, 0.0001251900000000 ] - [ -0.0007899600000000, -0.0017572400000000, -0.0102156700000000 ] - [ 0.0014324400000000, 0.0004779200000000, -0.0021050200000000 ] - [ -0.0007297700000000, -0.0001362500000000, 0.0020396700000000 ] - [ -0.0000516600000000, -0.0007422400000000, -0.0001167100000000 ] - [ 0.0001004900000000, 0.0000271300000000, 0.0002827700000000 ] - [ -0.0000765500000000, 0.0011253300000000, -0.0018657400000000 ] - [ 0.0405902200000000, 0.0215828000000000, 0.0525829700000000 ] - [ -0.0000822200000000, 0.0011472700000000, 0.0030142800000000 ] - [ 0.0002229900000000, -0.0003371900000000, -0.0001826100000000 ] - [ -0.0004210300000000, 0.0003271700000000, -0.0003013500000000 ] - [ -0.0005357100000000, 0.0004856500000000, 0.0003823000000000 ] - [ -0.0003385400000000, -0.0007575300000000, 0.0004252800000000 ] - [ -0.0023027200000000, -0.0007008900000000, 0.0006404100000000 ] - [ -0.0005454400000000, 0.0006765200000000, -0.0002752900000000 ] - [ -0.0001206800000000, -0.0003755000000000, -0.0003890900000000 ] - [ -0.0977293800000000, -0.0060039200000000, -0.1271973700000000 ] - [ -0.0010940500000000, 0.0003800100000000, 0.0003138200000000 ] - [ -0.0014002000000000, 0.0023695900000000, 0.0043294900000000 ] - [ 0.0102688300000000, 0.0018789700000000, 0.0228040300000000 ] - [ -0.0009759400000000, 0.0004518300000000, -0.0007123100000000 ] - [ -0.0005596300000000, -0.0009048700000000, -0.0003025300000000 ] - [ 0.0000823800000000, 0.0002140900000000, -0.0004877500000000 ] - [ 0.0000701800000000, 0.0001897200000000, -0.0001935400000000 ] - [ 0.0029150100000000, -0.0001380600000000, 0.0010630400000000 ] - [ 0.0143084100000000, -0.0006520600000000, 0.0261853000000000 ] - [ -0.0004367900000000, -0.0007323900000000, 0.0004991600000000 ] - [ 0.0039869000000000, 0.0050509800000000, -0.0037990800000000 ] - [ 0.0004240100000000, -0.0004022000000000, 0.0002896300000000 ] - [ 0.0003010100000000, -0.0001046900000000, -0.0000454000000000 ] - [ 0.0000637400000000, -0.0008716600000000, -0.0004539800000000 ] - [ -0.0003437500000000, 0.0003196700000000, -0.0001523000000000 ] - [ 0.0009369400000000, -0.0011768000000000, 0.0005294300000000 ] - [ -0.0001839500000000, 0.0000455600000000, 0.0009272700000000 ] - [ -0.0019045000000000, -0.0002528600000000, -0.0036349600000000 ] - [ -0.0001592200000000, 0.0001719500000000, -0.0002670000000000 ] - [ -0.0020427300000000, -0.0010336600000000, 0.0034198600000000 ] - [ 0.0029184900000000, -0.0038340500000000, -0.0031871000000000 ] - [ 0.0005923800000000, 0.0008525900000000, -0.0000422900000000 ] - [ -0.0001224800000000, 0.0007356400000000, -0.0017571400000000 ] - [ -0.0015067500000000, -0.0020809300000000, 0.0039820900000000 ] - [ 0.0001102700000000, -0.0001096000000000, -0.0005145200000000 ] - [ -0.0016696600000000, 0.0004594300000000, 0.0035985600000000 ] - [ 0.0010705900000000, 0.0005866000000000, -0.0018866600000000 ] - [ -0.0018772300000000, -0.0004826800000000, -0.0073858700000000 ] - [ -0.0003344700000000, 0.0008180400000000, 0.0011032100000000 ] - [ -0.0001559000000000, -0.0002557300000000, 0.0002565700000000 ] - [ 0.0026396100000000, 0.0002973700000000, 0.0022696200000000 ] - [ -0.0003783100000000, -0.0003921800000000, -0.0001268200000000 ] - [ -0.0002540300000000, 0.0004058800000000, -0.0001339400000000 ] - [ 0.0000758100000000, 0.0002554700000000, 0.0003327200000000 ] - [ -0.0001032600000000, 0.0000906000000000, 0.0000133400000000 ] - [ -0.0001459400000000, -0.0000594900000000, -0.0002310400000000 ] - [ 0.0003172600000000, -0.0003795300000000, -0.0001274800000000 ] - [ 0.0001944200000000, 0.0001807400000000, -0.0002296900000000 ] - [ 0.0003274400000000, 0.0002015900000000, -0.0004413600000000 ] - [ 0.0002228800000000, -0.0000564700000000, -0.0006021800000000 ] - [ 0.0002991200000000, 0.0003769500000000, 0.0000393100000000 ] - [ 0.0004553200000000, 0.0000388100000000, -0.0001517500000000 ] - [ -0.0000357800000000, -0.0002347300000000, 0.0002711600000000 ] - [ 0.0017475900000000, -0.0004699200000000, 0.0003436600000000 ] - [ 0.0005131700000000, -0.0003259800000000, 0.0001389000000000 ] - [ 0.0008951300000000, -0.0002290400000000, 0.0002115700000000 ] - [ 0.0000400600000000, 0.0002317700000000, -0.0004237600000000 ] - [ 0.0003765400000000, -0.0001295800000000, 0.0002106100000000 ] - [ -0.0003107000000000, -0.0000329200000000, 0.0010572300000000 ] - [ -0.0001499700000000, -0.0000806200000000, 0.0006511000000000 ] - [ 0.0000509000000000, 0.0011063900000000, -0.0006887000000000 ] - [ -0.0002033400000000, -0.0002756300000000, -0.0001149600000000 ] - [ -0.0003676300000000, 0.0003716300000000, -0.0000807400000000 ] - [ -0.0000311300000000, -0.0002971400000000, 0.0001008900000000 ] - [ 0.0009984100000000, 0.0000785600000000, -0.0011759800000000 ] - [ 0.0000837200000000, -0.0002433200000000, -0.0002472300000000 ] - [ -0.0004205900000000, -0.0001544400000000, -0.0001016100000000 ] - [ 0.0000770500000000, 0.0002303800000000, 0.0002557300000000 ] - [ 0.0009598400000000, 0.0004237200000000, 0.0002970000000000 ] - [ -0.0000359900000000, 0.0002473700000000, -0.0007162800000000 ] - [ 0.0006806500000000, -0.0000075800000000, 0.0002003900000000 ] - [ -0.0000128500000000, -0.0008949500000000, -0.0000958300000000 ] - [ -0.0000127400000000, 0.0001577000000000, 0.0007924200000000 ]- atom: 41 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ -0.0010851000000000, 0.0006161000000000, -0.0028690500000000 ] - [ -0.0016270000000000, -0.0004697600000000, -0.0036927000000000 ] - [ 0.0006627100000000, 0.0003241600000000, 0.0004179000000000 ] - [ 0.0001035000000000, -0.0003751100000000, 0.0002727600000000 ] - [ 0.0005601200000000, -0.0001948700000000, 0.0000648800000000 ] - [ 0.0001259400000000, 0.0002574800000000, -0.0000111900000000 ] - [ -0.0002359800000000, 0.0008472400000000, 0.0004016000000000 ] - [ -0.0005859900000000, -0.0006830400000000, 0.0001829800000000 ] - [ -0.0009010400000000, -0.0001876700000000, 0.0011167100000000 ] - [ 0.0001064400000000, -0.0000984000000000, -0.0013042000000000 ] - [ -0.0001060900000000, 0.0002655800000000, 0.0001309100000000 ] - [ 0.0014721300000000, -0.0014436600000000, 0.0097990700000000 ] - [ -0.0316679500000000, 0.0166862400000000, -0.0389149100000000 ] - [ -0.0002766900000000, 0.0002653000000000, 0.0000761100000000 ] - [ -0.0000944800000000, 0.0011739300000000, 0.0009100400000000 ] - [ 0.0000878100000000, -0.0007567100000000, -0.0002211500000000 ] - [ 0.0005692100000000, 0.0001255500000000, -0.0000940800000000 ] - [ 0.0001861700000000, 0.0001895800000000, 0.0000651900000000 ] - [ 0.0008313900000000, 0.0013173500000000, -0.0029633600000000 ] - [ 0.0000989800000000, -0.0003292400000000, 0.0003931500000000 ] - [ 0.0003367000000000, -0.0000234800000000, -0.0000111800000000 ] - [ 0.0017125300000000, -0.0004974400000000, -0.0004349200000000 ] - [ 0.0000724900000000, 0.0007172900000000, 0.0000370500000000 ] - [ -0.0000524300000000, -0.0005317600000000, -0.0006013200000000 ] - [ -0.0003342400000000, 0.0000825300000000, -0.0002579900000000 ] - [ 0.0012395100000000, 0.0013937800000000, 0.0100862100000000 ] - [ -0.0014830000000000, 0.0003640200000000, 0.0013350800000000 ] - [ 0.0007834700000000, 0.0010105100000000, -0.0012821200000000 ] - [ -0.0004342700000000, 0.0003725200000000, 0.0002564500000000 ] - [ -0.0000562500000000, -0.0008793100000000, 0.0004812500000000 ] - [ -0.0003875900000000, -0.0007482000000000, 0.0020102000000000 ] - [ -0.0395587200000000, -0.0220672300000000, -0.0533388400000000 ] - [ 0.0005092900000000, -0.0007590200000000, -0.0031131000000000 ] - [ 0.0002227600000000, -0.0000201200000000, 0.0000418800000000 ] - [ 0.0003723900000000, 0.0005458300000000, -0.0004725200000000 ] - [ 0.0005827600000000, 0.0003809400000000, 0.0003725600000000 ] - [ -0.0001120100000000, 0.0004064800000000, -0.0002911900000000 ] - [ 0.0023327600000000, -0.0001728200000000, 0.0001331700000000 ] - [ 0.0001024700000000, -0.0003190000000000, 0.0004118000000000 ] - [ 0.0000697200000000, -0.0004901500000000, -0.0003780900000000 ] - [ 0.0965176500000000, 0.0049510300000000, 0.1268115000000000 ] - [ 0.0001115800000000, 0.0004470700000000, -0.0005792100000000 ] - [ 0.0014014500000000, -0.0023020300000000, -0.0037761900000000 ] - [ -0.0107436700000000, -0.0018012700000000, -0.0231804000000000 ] - [ 0.0006530700000000, -0.0005341100000000, 0.0005679100000000 ] - [ 0.0010491600000000, 0.0001302300000000, 0.0002857900000000 ] - [ -0.0000909800000000, 0.0001960600000000, -0.0000311100000000 ] - [ 0.0002541000000000, -0.0001086600000000, 0.0003334000000000 ] - [ -0.0023473700000000, -0.0003551700000000, -0.0025161400000000 ] - [ -0.0135825100000000, 0.0014149700000000, -0.0258333500000000 ] - [ 0.0004281700000000, 0.0002997900000000, -0.0010198400000000 ] - [ -0.0039971600000000, -0.0055003600000000, 0.0042893400000000 ] - [ 0.0005610600000000, -0.0004234200000000, -0.0000222500000000 ] - [ 0.0002614400000000, -0.0005333600000000, 0.0002561700000000 ] - [ 0.0002021900000000, 0.0001738600000000, 0.0017695500000000 ] - [ -0.0001423100000000, 0.0004546000000000, 0.0001780100000000 ] - [ -0.0006077500000000, 0.0010839100000000, -0.0003990200000000 ] - [ -0.0004034200000000, 0.0004459900000000, 0.0005184800000000 ] - [ 0.0014171700000000, -0.0002266300000000, 0.0050835000000000 ] - [ 0.0001634400000000, -0.0000834900000000, -0.0002965800000000 ] - [ 0.0014813800000000, 0.0004169300000000, -0.0036424500000000 ] - [ -0.0034429300000000, 0.0044183000000000, 0.0030025200000000 ] - [ -0.0010849500000000, -0.0016395600000000, 0.0000759300000000 ] - [ 0.0007220400000000, -0.0002416000000000, 0.0003180900000000 ] - [ 0.0015091500000000, 0.0019981200000000, -0.0045380800000000 ] - [ -0.0003920700000000, -0.0005899500000000, -0.0008032700000000 ] - [ 0.0016794200000000, -0.0000250700000000, -0.0030650100000000 ] - [ -0.0000823100000000, 0.0002317600000000, 0.0021550300000000 ] - [ 0.0015016800000000, 0.0011864200000000, 0.0060555900000000 ] - [ 0.0008990500000000, -0.0002041300000000, -0.0008954900000000 ] - [ 0.0001545600000000, 0.0001946800000000, 0.0003046800000000 ] - [ -0.0023406700000000, 0.0004028900000000, -0.0009461300000000 ] - [ -0.0006055200000000, -0.0004293300000000, -0.0001371600000000 ] - [ -0.0007300000000000, 0.0004142100000000, -0.0001320500000000 ] - [ -0.0000713700000000, -0.0001838500000000, 0.0002255700000000 ] - [ -0.0002195000000000, -0.0000048600000000, -0.0001425400000000 ] - [ -0.0001747300000000, -0.0000258100000000, 0.0001000100000000 ] - [ 0.0001683600000000, -0.0003981700000000, 0.0001018900000000 ] - [ -0.0002092200000000, 0.0002363200000000, -0.0002873600000000 ] - [ 0.0000049700000000, -0.0001152000000000, 0.0005892800000000 ] - [ 0.0003740300000000, -0.0004416400000000, -0.0008436700000000 ] - [ 0.0001881700000000, 0.0004022900000000, -0.0000691200000000 ] - [ -0.0004628500000000, -0.0004555300000000, -0.0003730700000000 ] - [ 0.0000426400000000, -0.0001831900000000, 0.0002493900000000 ] - [ -0.0007647800000000, -0.0003473300000000, -0.0000772100000000 ] - [ 0.0000534300000000, -0.0003044700000000, 0.0000673500000000 ] - [ -0.0006282700000000, -0.0004721100000000, 0.0011115900000000 ] - [ -0.0005338900000000, 0.0005497900000000, 0.0004426700000000 ] - [ -0.0000528700000000, 0.0000429000000000, -0.0000816300000000 ] - [ -0.0002882500000000, 0.0005331500000000, 0.0003901700000000 ] - [ -0.0004478600000000, -0.0004169600000000, 0.0007945500000000 ] - [ -0.0000545000000000, -0.0010433200000000, 0.0001341800000000 ] - [ -0.0003543000000000, -0.0003528800000000, -0.0000981100000000 ] - [ -0.0001889000000000, 0.0002545700000000, -0.0001322000000000 ] - [ -0.0004574400000000, -0.0004839600000000, -0.0000654500000000 ] - [ -0.0003952000000000, 0.0004139500000000, -0.0002724200000000 ] - [ -0.0000878800000000, 0.0001675300000000, -0.0003106500000000 ] - [ 0.0001481100000000, -0.0005367500000000, -0.0012169600000000 ] - [ -0.0000703400000000, 0.0001849300000000, 0.0002671600000000 ] - [ 0.0000246100000000, 0.0003939800000000, -0.0000314500000000 ] - [ -0.0002382200000000, 0.0004473500000000, -0.0006032900000000 ] - [ -0.0001224900000000, 0.0006391400000000, 0.0000157300000000 ] - [ 0.0000167300000000, 0.0008072900000000, 0.0006517300000000 ] - [ 0.0002852500000000, 0.0005347700000000, 0.0005270700000000 ]- atom: 43 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ -0.0016053300000000, -0.0002611100000000, -0.0042479800000000 ] - [ 0.0096258900000000, 0.0003361100000000, -0.0090858900000000 ] - [ -0.0046425200000000, -0.0000917400000000, -0.0034461000000000 ] - [ -0.0021571500000000, -0.0001087200000000, 0.0001229700000000 ] - [ -0.0001415000000000, -0.0001794000000000, 0.0005026900000000 ] - [ -0.0008110600000000, 0.0001475700000000, -0.0002478600000000 ] - [ 0.0002061900000000, 0.0001274900000000, 0.0000053000000000 ] - [ 0.0002962900000000, 0.0000374800000000, 0.0000724400000000 ] - [ 0.0007372400000000, -0.0007056300000000, -0.0004728900000000 ] - [ -0.0015572200000000, 0.0011610300000000, 0.0005399000000000 ] - [ 0.0023946500000000, -0.0003853900000000, 0.0011083500000000 ] - [ -0.0025248000000000, -0.0020746800000000, -0.0000603100000000 ] - [ 0.0015201800000000, -0.0006623800000000, 0.0017466300000000 ] - [ -0.0004505100000000, 0.0009971000000000, -0.0000220300000000 ] - [ 0.0291364100000000, 0.0308744300000000, -0.0125687800000000 ] - [ -0.0016967700000000, -0.0002554500000000, -0.0008600600000000 ] - [ -0.0021042300000000, -0.0001262500000000, -0.0004936900000000 ] - [ -0.0000681700000000, 0.0008550000000000, -0.0004626200000000 ] - [ -0.0005886400000000, -0.0000725600000000, 0.0003959800000000 ] - [ 0.0017092000000000, -0.0016809200000000, -0.0004920100000000 ] - [ -0.0005307700000000, -0.0001580500000000, -0.0000492100000000 ] - [ -0.0055373300000000, 0.0020635500000000, 0.0039983900000000 ] - [ -0.0010817700000000, 0.0003305100000000, -0.0003197000000000 ] - [ 0.0009215300000000, 0.0000540700000000, 0.0000049600000000 ] - [ -0.0016082400000000, 0.0001316100000000, -0.0007222500000000 ] - [ 0.0390628800000000, -0.0397542300000000, -0.0147366000000000 ] - [ -0.0000471700000000, -0.0008983400000000, -0.0003528900000000 ] - [ 0.0015626700000000, 0.0012656600000000, 0.0021052400000000 ] - [ 0.0023746500000000, 0.0005848700000000, 0.0006404900000000 ] - [ 0.0006012100000000, 0.0010767200000000, -0.0001343200000000 ] - [ -0.0034986800000000, 0.0024542600000000, -0.0002264900000000 ] - [ -0.0014824100000000, -0.0017743400000000, 0.0002621400000000 ] - [ 0.0012785900000000, 0.0001014500000000, 0.0002880700000000 ] - [ -0.0008841100000000, -0.0001566800000000, -0.0001633500000000 ] - [ -0.0058749500000000, -0.0017817200000000, 0.0034528100000000 ] - [ -0.0008382800000000, 0.0004584000000000, 0.0003483500000000 ] - [ -0.0010144700000000, 0.0001491600000000, 0.0001154200000000 ] - [ -0.0027053100000000, 0.0000271500000000, -0.0002771000000000 ] - [ 0.0012392500000000, 0.0018959100000000, -0.0007692100000000 ] - [ 0.0001682500000000, -0.0012583300000000, -0.0008242700000000 ] - [ -0.0001532500000000, 0.0016518500000000, -0.0015052200000000 ] - [ -0.0008347700000000, 0.0006934900000000, -0.0002151200000000 ] - [ -0.0764638100000000, 0.0098727800000000, 0.0510353000000000 ] - [ -0.0058773200000000, 0.0014864000000000, 0.0000647500000000 ] - [ -0.0004225600000000, 0.0002904500000000, -0.0004008300000000 ] - [ 0.0002801000000000, -0.0000966400000000, 0.0000732200000000 ] - [ -0.0005725400000000, -0.0005380800000000, -0.0003156800000000 ] - [ 0.0002525700000000, -0.0002455200000000, 0.0001833000000000 ] - [ 0.0128562700000000, -0.0146735400000000, -0.0064786300000000 ] - [ 0.0017015500000000, 0.0015858700000000, -0.0003343100000000 ] - [ -0.0034767500000000, -0.0059173000000000, -0.0012714600000000 ] - [ 0.0004078900000000, 0.0005849400000000, 0.0000522000000000 ] - [ 0.0003253700000000, -0.0008442700000000, 0.0001540800000000 ] - [ 0.0006869300000000, -0.0009447200000000, -0.0000488800000000 ] - [ -0.0022726800000000, -0.0008678000000000, -0.0002046800000000 ] - [ -0.0004551000000000, -0.0001757900000000, -0.0004113100000000 ] - [ 0.0016887100000000, -0.0011781600000000, 0.0000097400000000 ] - [ 0.0020354300000000, -0.0002093400000000, 0.0007108800000000 ] - [ -0.0028136800000000, 0.0002189000000000, -0.0001569000000000 ] - [ -0.0007426300000000, -0.0000497900000000, 0.0005812400000000 ] - [ -0.0056784000000000, 0.0059795400000000, -0.0009798600000000 ] - [ -0.0007812100000000, 0.0006692100000000, -0.0003004600000000 ] - [ -0.0046235100000000, -0.0010247600000000, 0.0002868300000000 ] - [ 0.0017910900000000, 0.0000413500000000, -0.0005646300000000 ] - [ 0.0033177700000000, -0.0002920600000000, 0.0001933600000000 ] - [ 0.0119458800000000, 0.0113940900000000, -0.0055276700000000 ] - [ 0.0004300500000000, 0.0015267900000000, 0.0006029600000000 ] - [ 0.0006996300000000, -0.0017184900000000, -0.0013766800000000 ] - [ 0.0012148900000000, 0.0005969900000000, -0.0005307700000000 ] - [ 0.0008674500000000, -0.0009126900000000, 0.0004089300000000 ] - [ 0.0008474800000000, 0.0000012700000000, 0.0004006900000000 ] - [ 0.0023168600000000, 0.0007652500000000, 0.0006591500000000 ] - [ -0.0000896600000000, -0.0003044800000000, 0.0000215400000000 ] - [ 0.0025572600000000, 0.0005863500000000, 0.0003019100000000 ] - [ 0.0004037800000000, -0.0000057700000000, 0.0002597200000000 ] - [ 0.0003249900000000, 0.0000468200000000, 0.0000532800000000 ] - [ 0.0009814800000000, 0.0002445000000000, 0.0006688400000000 ] - [ 0.0008762100000000, -0.0003903300000000, -0.0019617200000000 ] - [ 0.0005435900000000, 0.0002318700000000, -0.0002391400000000 ] - [ 0.0006410200000000, -0.0000267700000000, -0.0016675600000000 ] - [ 0.0010070300000000, -0.0005856900000000, -0.0007789800000000 ] - [ 0.0001420100000000, 0.0007551300000000, 0.0004054600000000 ] - [ 0.0006876000000000, -0.0004971600000000, -0.0002386600000000 ] - [ -0.0002701200000000, 0.0004916600000000, 0.0005657000000000 ] - [ 0.0035768600000000, -0.0006991900000000, 0.0005685100000000 ] - [ -0.0001212800000000, -0.0009316800000000, 0.0005519700000000 ] - [ 0.0007995100000000, -0.0003611700000000, 0.0006529500000000 ] - [ 0.0008935600000000, 0.0001024600000000, 0.0006675000000000 ] - [ 0.0000578000000000, -0.0004374900000000, 0.0004922800000000 ] - [ -0.0016665700000000, 0.0004296500000000, 0.0011310900000000 ] - [ 0.0003671300000000, -0.0002541700000000, 0.0007247000000000 ] - [ 0.0002124000000000, 0.0000363000000000, -0.0002858100000000 ] - [ 0.0003832300000000, -0.0001458600000000, -0.0000724600000000 ] - [ 0.0003177800000000, 0.0002756600000000, -0.0000619500000000 ] - [ 0.0001912000000000, -0.0003968600000000, 0.0000789000000000 ] - [ -0.0004035600000000, 0.0000520900000000, -0.0007524900000000 ] - [ -0.0003906000000000, -0.0000886400000000, -0.0001541700000000 ] - [ 0.0004702100000000, -0.0000101900000000, -0.0007226000000000 ] - [ 0.0006655500000000, 0.0030604900000000, -0.0002579200000000 ] - [ 0.0008850000000000, 0.0003407100000000, 0.0002949500000000 ] - [ -0.0008634000000000, 0.0005323700000000, -0.0006982500000000 ] - [ 0.0007962300000000, -0.0022050200000000, -0.0003532700000000 ] - [ -0.0003715700000000, -0.0001484800000000, 0.0001807100000000 ] - [ -0.0014860600000000, -0.0001110200000000, 0.0011568900000000 ]- atom: 43 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ 0.0020758900000000, 0.0000518100000000, 0.0043235400000000 ] - [ -0.0099198000000000, -0.0001285900000000, 0.0086124700000000 ] - [ 0.0051147600000000, 0.0002985900000000, 0.0035556500000000 ] - [ 0.0017013200000000, -0.0000992100000000, -0.0002194900000000 ] - [ 0.0005926600000000, -0.0000262600000000, -0.0004093300000000 ] - [ 0.0003577600000000, 0.0000605700000000, 0.0001527400000000 ] - [ 0.0002530500000000, 0.0000811500000000, 0.0000882200000000 ] - [ -0.0007472800000000, -0.0002431000000000, -0.0001655200000000 ] - [ -0.0002348900000000, 0.0010715500000000, 0.0004547800000000 ] - [ 0.0010609200000000, -0.0008328600000000, -0.0005123100000000 ] - [ -0.0021152600000000, 0.0008830300000000, -0.0005278400000000 ] - [ 0.0027999600000000, 0.0015607200000000, 0.0006464100000000 ] - [ -0.0010311100000000, 0.0003415500000000, -0.0017217400000000 ] - [ -0.0000417700000000, -0.0013130300000000, 0.0000449200000000 ] - [ -0.0289659900000000, -0.0305681300000000, 0.0120248400000000 ] - [ 0.0014120800000000, -0.0002432900000000, 0.0002749900000000 ] - [ 0.0026041700000000, 0.0004523200000000, 0.0004737600000000 ] - [ -0.0004358700000000, -0.0005341500000000, 0.0004842000000000 ] - [ 0.0008770700000000, 0.0005683900000000, 0.0001926800000000 ] - [ -0.0014325700000000, 0.0011911200000000, 0.0010817400000000 ] - [ 0.0010307500000000, -0.0001619000000000, 0.0000259400000000 ] - [ 0.0050339800000000, -0.0023845500000000, -0.0039777400000000 ] - [ 0.0007997000000000, 0.0001656500000000, -0.0002679800000000 ] - [ -0.0012112800000000, -0.0005517300000000, -0.0005923100000000 ] - [ 0.0020523800000000, 0.0002253700000000, 0.0005899000000000 ] - [ -0.0380772300000000, 0.0396145100000000, 0.0146644900000000 ] - [ 0.0000127700000000, 0.0017508500000000, -0.0004030700000000 ] - [ -0.0015248900000000, -0.0003998600000000, -0.0013017900000000 ] - [ -0.0028264900000000, -0.0009413800000000, -0.0005112800000000 ] - [ -0.0005513500000000, -0.0019736500000000, 0.0009003100000000 ] - [ 0.0030428500000000, -0.0020816600000000, 0.0003629400000000 ] - [ 0.0014436600000000, 0.0009006300000000, -0.0010146200000000 ] - [ -0.0008420700000000, 0.0002565000000000, -0.0004270300000000 ] - [ 0.0013329100000000, -0.0001954600000000, 0.0000302400000000 ] - [ 0.0058388100000000, 0.0026463900000000, -0.0042200800000000 ] - [ 0.0008812600000000, 0.0004032100000000, 0.0004107700000000 ] - [ 0.0005720900000000, -0.0005035600000000, 0.0000195900000000 ] - [ 0.0027459100000000, -0.0008984600000000, 0.0010356000000000 ] - [ -0.0016975400000000, -0.0015470600000000, 0.0009037100000000 ] - [ -0.0002188000000000, 0.0003956300000000, 0.0000646900000000 ] - [ -0.0008334800000000, -0.0024551800000000, 0.0012252800000000 ] - [ -0.0001575000000000, 0.0001165600000000, -0.0000553400000000 ] - [ 0.0755729400000000, -0.0098482000000000, -0.0501680500000000 ] - [ 0.0055560600000000, -0.0014519200000000, -0.0002686400000000 ] - [ 0.0000964800000000, -0.0003832200000000, 0.0002758700000000 ] - [ 0.0002058000000000, -0.0006825500000000, -0.0001082000000000 ] - [ 0.0005691500000000, 0.0009663600000000, -0.0002151100000000 ] - [ 0.0000693300000000, 0.0003278800000000, -0.0000501400000000 ] - [ -0.0124023100000000, 0.0143749100000000, 0.0050765500000000 ] - [ -0.0012115300000000, -0.0007972600000000, 0.0002918600000000 ] - [ 0.0034430500000000, 0.0055468200000000, 0.0007470200000000 ] - [ -0.0004008700000000, -0.0010029400000000, 0.0004680700000000 ] - [ 0.0006499600000000, 0.0000302400000000, 0.0001078500000000 ] - [ -0.0001273100000000, 0.0003072700000000, 0.0002598600000000 ] - [ 0.0025523600000000, 0.0001647900000000, 0.0015152400000000 ] - [ -0.0000328500000000, 0.0009578400000000, 0.0004446500000000 ] - [ -0.0013618300000000, 0.0010870500000000, 0.0001202600000000 ] - [ -0.0026322900000000, 0.0007035300000000, 0.0007339300000000 ] - [ 0.0022162900000000, -0.0007103000000000, 0.0015945600000000 ] - [ 0.0007477200000000, 0.0001272900000000, -0.0011433900000000 ] - [ 0.0050895200000000, -0.0066786400000000, 0.0007585900000000 ] - [ 0.0002260400000000, -0.0000452800000000, 0.0000804700000000 ] - [ 0.0041353100000000, 0.0002928100000000, -0.0003271400000000 ] - [ -0.0011920400000000, 0.0004537100000000, -0.0008791900000000 ] - [ -0.0032927200000000, 0.0002158200000000, -0.0007492900000000 ] - [ -0.0123246400000000, -0.0122295100000000, 0.0042426800000000 ] - [ -0.0004274800000000, -0.0010935300000000, -0.0000753500000000 ] - [ 0.0002788300000000, 0.0025211700000000, 0.0016244400000000 ] - [ -0.0014928400000000, 0.0001024700000000, -0.0007858300000000 ] - [ -0.0003098000000000, 0.0015356600000000, -0.0001947300000000 ] - [ -0.0008465500000000, -0.0000746900000000, 0.0001605600000000 ] - [ -0.0020379700000000, -0.0000654300000000, 0.0006552200000000 ] - [ -0.0008899900000000, -0.0005140300000000, -0.0002839100000000 ] - [ -0.0035442000000000, 0.0002301600000000, -0.0005671000000000 ] - [ -0.0004024900000000, 0.0000783300000000, 0.0003003900000000 ] - [ -0.0006496000000000, 0.0000362500000000, -0.0001862500000000 ] - [ -0.0013067900000000, -0.0003306700000000, -0.0008033800000000 ] - [ -0.0003870900000000, -0.0003893700000000, 0.0019358400000000 ] - [ -0.0005500500000000, 0.0001919400000000, -0.0002842500000000 ] - [ -0.0003159000000000, 0.0001114800000000, 0.0018084200000000 ] - [ -0.0004113500000000, 0.0000865000000000, -0.0006663800000000 ] - [ 0.0003492600000000, 0.0000239300000000, -0.0004410600000000 ] - [ -0.0006954300000000, 0.0000783200000000, -0.0002844500000000 ] - [ 0.0002784100000000, -0.0009173700000000, -0.0000399200000000 ] - [ -0.0025958500000000, -0.0001158300000000, -0.0003018300000000 ] - [ 0.0006856700000000, 0.0003011800000000, -0.0003400700000000 ] - [ -0.0005217300000000, -0.0003355300000000, 0.0006641700000000 ] - [ -0.0013831400000000, 0.0006788300000000, -0.0006358300000000 ] - [ 0.0002707600000000, 0.0003542100000000, -0.0003567000000000 ] - [ 0.0010761300000000, 0.0000604000000000, 0.0003109700000000 ] - [ -0.0009693800000000, -0.0002453700000000, 0.0007197200000000 ] - [ -0.0002131000000000, 0.0000393200000000, -0.0002771600000000 ] - [ -0.0009433300000000, -0.0004875800000000, -0.0001392600000000 ] - [ -0.0008771300000000, 0.0003531800000000, -0.0001499000000000 ] - [ -0.0006804400000000, -0.0003823500000000, -0.0000450800000000 ] - [ 0.0010082700000000, 0.0004455200000000, -0.0006905600000000 ] - [ 0.0003946100000000, 0.0000115000000000, -0.0004084100000000 ] - [ -0.0007521400000000, -0.0006851400000000, -0.0005937100000000 ] - [ -0.0006606700000000, -0.0026551200000000, 0.0007858000000000 ] - [ 0.0000998800000000, 0.0004758900000000, -0.0000305400000000 ] - [ 0.0005906500000000, 0.0001633700000000, -0.0006176200000000 ] - [ -0.0002348400000000, 0.0028488300000000, 0.0005669100000000 ] - [ 0.0003734200000000, 0.0000738500000000, 0.0003820300000000 ] - [ 0.0017702800000000, 0.0008102400000000, 0.0001595700000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003254800000000, 0.0054614600000000, 0.0005964000000000 ] - [ 0.0006514900000000, 0.0093302200000000, -0.0013815800000000 ] - [ -0.0000248000000000, 0.0050365600000000, 0.0001714300000000 ] - [ -0.0001503700000000, 0.0018973800000000, -0.0000434000000000 ] - [ 0.0003246600000000, -0.0021740900000000, 0.0000054600000000 ] - [ -0.0001414100000000, -0.0013094900000000, -0.0000066500000000 ] - [ 0.0003244700000000, -0.0027583800000000, 0.0000107400000000 ] - [ -0.0003137400000000, -0.0038452800000000, 0.0001107900000000 ] - [ -0.0016222900000000, -0.0122971100000000, -0.0007808300000000 ] - [ 0.0013392000000000, -0.0000474000000000, -0.0000587300000000 ] - [ -0.0015199200000000, 0.0024449700000000, 0.0004959400000000 ] - [ -0.0009313000000000, 0.0017480900000000, 0.0000973000000000 ] - [ 0.0012726100000000, -0.0017864500000000, -0.0075341400000000 ] - [ 0.0019299100000000, -0.0009201000000000, 0.0011385300000000 ] - [ 0.0327327000000000, 0.1211751200000000, -0.0379379600000000 ] - [ -0.0003305600000000, 0.0005922400000000, -0.0000790500000000 ] - [ -0.0005107100000000, -0.0000599200000000, -0.0007984800000000 ] - [ 0.0008957600000000, -0.0009435400000000, 0.0009415600000000 ] - [ -0.0001973900000000, -0.0009150600000000, -0.0001351500000000 ] - [ -0.0021306400000000, -0.0037409500000000, -0.0001459400000000 ] - [ -0.0000078800000000, -0.0003538400000000, -0.0000507000000000 ] - [ 0.0064315600000000, -0.0022149700000000, -0.0038422800000000 ] - [ -0.0004496300000000, -0.0007373500000000, -0.0002828100000000 ] - [ -0.0011356700000000, -0.0032617100000000, -0.0019021700000000 ] - [ 0.0005060900000000, 0.0011979700000000, -0.0002017600000000 ] - [ -0.0438835400000000, 0.1691154800000000, 0.0482405400000000 ] - [ -0.0025686800000000, -0.0008449000000000, -0.0015545800000000 ] - [ -0.0002630300000000, -0.0010036900000000, 0.0074910700000000 ] - [ 0.0014022600000000, 0.0029246500000000, -0.0000830300000000 ] - [ 0.0017512200000000, -0.0128902000000000, 0.0009337100000000 ] - [ 0.0014960900000000, 0.0021373100000000, 0.0003667200000000 ] - [ -0.0017298500000000, -0.0004168400000000, -0.0003383800000000 ] - [ 0.0011313600000000, -0.0034823600000000, 0.0016895600000000 ] - [ 0.0005964500000000, -0.0013810600000000, -0.0001151900000000 ] - [ -0.0067857800000000, -0.0012403800000000, 0.0028296300000000 ] - [ 0.0003742000000000, 0.0001613900000000, 0.0004182400000000 ] - [ 0.0002519000000000, -0.0015899500000000, 0.0004776900000000 ] - [ 0.0012742400000000, -0.0005945600000000, 0.0013311800000000 ] - [ 0.0023458100000000, -0.0042735300000000, 0.0004679300000000 ] - [ -0.0012098400000000, -0.0017732200000000, -0.0011791100000000 ] - [ 0.0010862800000000, -0.0019693300000000, 0.0025607700000000 ] - [ 0.0019443100000000, 0.0036533300000000, 0.0012124800000000 ] - [ 0.0129011600000000, -0.3792455500000000, -0.0117839700000000 ] - [ -0.0001454500000000, 0.0068548100000000, 0.0198223200000000 ] - [ 0.0007474000000000, 0.0038690900000000, -0.0027010800000000 ] - [ 0.0005774800000000, 0.0004052000000000, 0.0007845200000000 ] - [ 0.0005182100000000, 0.0027503300000000, -0.0016629100000000 ] - [ -0.0001667900000000, 0.0008275800000000, -0.0007318300000000 ] - [ -0.0179742300000000, 0.0055898600000000, 0.0042954400000000 ] - [ 0.0010158000000000, -0.0004808200000000, -0.0000022300000000 ] - [ -0.0051984900000000, 0.0291886000000000, 0.0057863900000000 ] - [ 0.0005334500000000, 0.0002692500000000, 0.0002026700000000 ] - [ -0.0021983400000000, 0.0030546000000000, -0.0014790800000000 ] - [ -0.0002816400000000, 0.0003380900000000, 0.0001934300000000 ] - [ 0.0013787100000000, -0.0014215500000000, -0.0002970900000000 ] - [ -0.0010767400000000, 0.0043285600000000, 0.0028874200000000 ] - [ -0.0008252200000000, -0.0006910800000000, -0.0000319900000000 ] - [ -0.0004182000000000, -0.0002296300000000, 0.0006133000000000 ] - [ -0.0014963900000000, -0.0016928400000000, 0.0017447700000000 ] - [ 0.0000905700000000, -0.0028809300000000, -0.0001179000000000 ] - [ 0.0051329900000000, 0.0354660200000000, -0.0076465800000000 ] - [ -0.0008193800000000, 0.0027848700000000, 0.0011628000000000 ] - [ -0.0002899200000000, 0.0053841300000000, -0.0159932600000000 ] - [ -0.0002791500000000, -0.0002561200000000, -0.0004575200000000 ] - [ -0.0002643300000000, -0.0022429400000000, -0.0003763000000000 ] - [ 0.0150977500000000, 0.0050492500000000, -0.0047916700000000 ] - [ 0.0014735800000000, 0.0000685000000000, 0.0005082900000000 ] - [ -0.0012550000000000, -0.0008620800000000, -0.0022782700000000 ] - [ 0.0004388800000000, -0.0001741400000000, -0.0009370200000000 ] - [ -0.0011368100000000, -0.0000539500000000, -0.0001062700000000 ] - [ -0.0000356300000000, -0.0009581600000000, 0.0002690800000000 ] - [ -0.0002191000000000, -0.0001883700000000, 0.0007757600000000 ] - [ 0.0000501900000000, 0.0002101400000000, 0.0001986500000000 ] - [ 0.0022765000000000, -0.0003488500000000, 0.0006345700000000 ] - [ -0.0000397900000000, 0.0010743300000000, 0.0003051700000000 ] - [ -0.0001880900000000, 0.0004678300000000, -0.0000386400000000 ] - [ -0.0002244200000000, -0.0005055500000000, 0.0003313500000000 ] - [ 0.0017515800000000, -0.0013255900000000, -0.0016850700000000 ] - [ -0.0001406200000000, 0.0000508100000000, -0.0002442000000000 ] - [ -0.0013083500000000, -0.0009727200000000, 0.0016121600000000 ] - [ -0.0005383900000000, 0.0004421400000000, -0.0005366700000000 ] - [ 0.0010408900000000, 0.0014160900000000, 0.0004770000000000 ] - [ -0.0002910200000000, 0.0002109600000000, -0.0003409500000000 ] - [ 0.0008572500000000, -0.0000407300000000, 0.0007881000000000 ] - [ -0.0025093700000000, -0.0010196200000000, -0.0005817200000000 ] - [ -0.0005266700000000, -0.0006649100000000, -0.0007479900000000 ] - [ 0.0001556400000000, 0.0000140200000000, 0.0008098500000000 ] - [ -0.0003291700000000, -0.0000456900000000, -0.0004900900000000 ] - [ -0.0007053500000000, 0.0011194300000000, -0.0004324400000000 ] - [ -0.0023985300000000, 0.0046242000000000, 0.0019785800000000 ] - [ -0.0004497500000000, 0.0001353100000000, 0.0005691700000000 ] - [ 0.0000014100000000, 0.0012263300000000, -0.0002806800000000 ] - [ -0.0001047000000000, 0.0001687800000000, -0.0000495500000000 ] - [ -0.0001800700000000, 0.0000641200000000, -0.0001656200000000 ] - [ -0.0002552400000000, -0.0000135700000000, -0.0000046700000000 ] - [ -0.0003203000000000, 0.0012956500000000, -0.0011612500000000 ] - [ -0.0000556000000000, 0.0031463500000000, -0.0001921300000000 ] - [ 0.0007375900000000, 0.0003655700000000, -0.0008890400000000 ] - [ 0.0012805600000000, 0.0027372000000000, -0.0001322400000000 ] - [ -0.0000376300000000, 0.0009574300000000, -0.0001815700000000 ] - [ 0.0005046900000000, 0.0013180200000000, -0.0002645400000000 ] - [ -0.0009455400000000, 0.0029613900000000, 0.0004422000000000 ] - [ 0.0001099000000000, 0.0033295300000000, 0.0002123000000000 ] - [ 0.0024762700000000, 0.0047005100000000, -0.0007270200000000 ]- atom: 43 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001467400000000, -0.0056684900000000, -0.0004763600000000 ] - [ -0.0011753700000000, -0.0091283500000000, 0.0013856700000000 ] - [ 0.0004509600000000, -0.0048283200000000, -0.0000811000000000 ] - [ -0.0003020500000000, -0.0021033100000000, -0.0000515700000000 ] - [ 0.0001321300000000, 0.0019649700000000, 0.0000898500000000 ] - [ -0.0003081100000000, 0.0015158800000000, -0.0000879000000000 ] - [ 0.0001161600000000, 0.0029655400000000, 0.0000881500000000 ] - [ -0.0001414100000000, 0.0036368800000000, -0.0002147200000000 ] - [ 0.0021188600000000, 0.0125848700000000, 0.0007486200000000 ] - [ -0.0018322100000000, 0.0003573200000000, 0.0000825500000000 ] - [ 0.0017994500000000, -0.0019591600000000, 0.0000900800000000 ] - [ 0.0012204100000000, -0.0022281100000000, 0.0004953400000000 ] - [ -0.0007807200000000, 0.0014756900000000, 0.0075173300000000 ] - [ -0.0024438700000000, 0.0005870200000000, -0.0011249400000000 ] - [ -0.0357030700000000, -0.1278377700000000, 0.0404555800000000 ] - [ 0.0000508100000000, -0.0010856300000000, -0.0005079100000000 ] - [ 0.0010115900000000, 0.0003779400000000, 0.0007760800000000 ] - [ -0.0013869900000000, 0.0012723700000000, -0.0009148100000000 ] - [ 0.0004815200000000, 0.0014164700000000, 0.0007171900000000 ] - [ 0.0024338700000000, 0.0032376600000000, 0.0007313300000000 ] - [ 0.0005068700000000, 0.0000282500000000, 0.0000297600000000 ] - [ -0.0069411900000000, 0.0018969700000000, 0.0038705500000000 ] - [ 0.0001617800000000, 0.0012349100000000, -0.0003041600000000 ] - [ 0.0008537300000000, 0.0027560100000000, 0.0013319400000000 ] - [ -0.0000509000000000, -0.0008346600000000, 0.0000623600000000 ] - [ 0.0410185700000000, -0.1605672500000000, -0.0446833700000000 ] - [ 0.0025053800000000, 0.0017188000000000, 0.0007820800000000 ] - [ 0.0002929100000000, 0.0018506000000000, -0.0067242600000000 ] - [ -0.0018562000000000, -0.0032680000000000, 0.0002144300000000 ] - [ -0.0017132500000000, 0.0120382300000000, -0.0001801100000000 ] - [ -0.0019427300000000, -0.0017953000000000, -0.0002247000000000 ] - [ 0.0016901700000000, -0.0004301000000000, -0.0004205800000000 ] - [ -0.0006809900000000, 0.0038484400000000, -0.0018039800000000 ] - [ -0.0001491600000000, 0.0010130300000000, -0.0000210300000000 ] - [ 0.0067307100000000, 0.0020981400000000, -0.0035815600000000 ] - [ -0.0003303800000000, 0.0007085800000000, 0.0003410000000000 ] - [ -0.0007019100000000, 0.0012191600000000, -0.0003460100000000 ] - [ -0.0012284400000000, -0.0002642800000000, -0.0005719100000000 ] - [ -0.0027673100000000, 0.0046317800000000, -0.0003359900000000 ] - [ 0.0011771300000000, 0.0009001200000000, 0.0004240300000000 ] - [ -0.0020682200000000, 0.0011301100000000, -0.0028123800000000 ] - [ -0.0029069900000000, -0.0028216600000000, -0.0014645500000000 ] - [ -0.0068164300000000, 0.3772354000000000, 0.0054343300000000 ] - [ -0.0001549200000000, -0.0067344900000000, -0.0197464300000000 ] - [ -0.0010628700000000, -0.0039334400000000, 0.0025461100000000 ] - [ -0.0000847400000000, -0.0011882600000000, -0.0008114900000000 ] - [ -0.0005205100000000, -0.0023151700000000, 0.0011339800000000 ] - [ 0.0004931700000000, -0.0007384200000000, 0.0008691400000000 ] - [ 0.0183956200000000, -0.0060770300000000, -0.0057223000000000 ] - [ -0.0005327100000000, 0.0012488400000000, -0.0000343100000000 ] - [ 0.0052657700000000, -0.0300125300000000, -0.0064204200000000 ] - [ -0.0005265300000000, -0.0007001900000000, 0.0003208200000000 ] - [ 0.0032022900000000, -0.0038893500000000, 0.0017587300000000 ] - [ 0.0008402000000000, -0.0009578100000000, 0.0000207300000000 ] - [ -0.0010974300000000, 0.0007361400000000, 0.0016224700000000 ] - [ 0.0005957000000000, -0.0035696500000000, -0.0028819300000000 ] - [ 0.0011414600000000, 0.0006173800000000, 0.0001616200000000 ] - [ -0.0001813900000000, 0.0007291200000000, 0.0008331500000000 ] - [ 0.0009017800000000, 0.0011822200000000, -0.0002909100000000 ] - [ -0.0000852100000000, 0.0029541400000000, -0.0004332200000000 ] - [ -0.0055549200000000, -0.0354161900000000, 0.0072010600000000 ] - [ 0.0002634100000000, -0.0021634000000000, -0.0013810500000000 ] - [ -0.0001980900000000, -0.0061425200000000, 0.0160792300000000 ] - [ 0.0008703500000000, 0.0007548300000000, -0.0009885700000000 ] - [ 0.0002456100000000, 0.0021689500000000, -0.0001883500000000 ] - [ -0.0154061400000000, -0.0057138000000000, 0.0034788500000000 ] - [ -0.0014609300000000, 0.0003407000000000, 0.0000158800000000 ] - [ 0.0022371500000000, 0.0017017300000000, 0.0025537800000000 ] - [ -0.0007189500000000, 0.0008667100000000, -0.0003812000000000 ] - [ 0.0016995700000000, 0.0006958300000000, 0.0003203900000000 ] - [ 0.0000366800000000, 0.0008808200000000, 0.0002911700000000 ] - [ 0.0004911400000000, 0.0008810500000000, 0.0005417200000000 ] - [ -0.0010368800000000, -0.0010234600000000, -0.0004648100000000 ] - [ -0.0032619900000000, 0.0011672300000000, -0.0009021400000000 ] - [ 0.0000418200000000, -0.0009991600000000, 0.0002558300000000 ] - [ -0.0001349600000000, -0.0003793500000000, -0.0000920100000000 ] - [ -0.0000994300000000, 0.0004212000000000, -0.0004637000000000 ] - [ -0.0012627900000000, 0.0005474500000000, 0.0016559300000000 ] - [ 0.0001331100000000, 0.0003662700000000, -0.0002786300000000 ] - [ 0.0016306600000000, 0.0010540300000000, -0.0014729300000000 ] - [ 0.0011388500000000, -0.0009337000000000, -0.0009082600000000 ] - [ -0.0005562500000000, -0.0006327600000000, -0.0005133100000000 ] - [ 0.0002849500000000, -0.0006337600000000, -0.0001841600000000 ] - [ -0.0008508200000000, -0.0003742400000000, -0.0002661200000000 ] - [ 0.0034884100000000, 0.0001983500000000, 0.0008457400000000 ] - [ 0.0010844000000000, 0.0000249800000000, 0.0009586000000000 ] - [ 0.0001234200000000, -0.0007131900000000, 0.0005083800000000 ] - [ -0.0001575500000000, 0.0008224100000000, 0.0005206700000000 ] - [ 0.0010227300000000, -0.0012059200000000, 0.0005614100000000 ] - [ 0.0017829600000000, -0.0041100300000000, -0.0005198200000000 ] - [ -0.0001445800000000, -0.0006282300000000, 0.0008763400000000 ] - [ 0.0000005900000000, -0.0011503200000000, -0.0002810200000000 ] - [ -0.0004531700000000, -0.0007916600000000, -0.0001644900000000 ] - [ -0.0003803500000000, 0.0005693200000000, -0.0000487100000000 ] - [ -0.0002323800000000, -0.0007686600000000, 0.0000390500000000 ] - [ 0.0009107800000000, -0.0008004300000000, -0.0002895600000000 ] - [ 0.0000458900000000, -0.0032198600000000, -0.0003660800000000 ] - [ -0.0010084300000000, -0.0010656000000000, -0.0004269700000000 ] - [ -0.0012769800000000, -0.0023059900000000, 0.0006588200000000 ] - [ 0.0010173100000000, -0.0001403900000000, 0.0004429300000000 ] - [ -0.0007872600000000, -0.0006173900000000, -0.0010568300000000 ] - [ 0.0015011000000000, -0.0023396000000000, -0.0002284200000000 ] - [ -0.0001102900000000, -0.0034023800000000, 0.0003432700000000 ] - [ -0.0022192800000000, -0.0040220600000000, 0.0020579700000000 ]- atom: 43 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ -0.0042490400000000, 0.0001106800000000, -0.0030356300000000 ] - [ -0.0102612400000000, -0.0004858100000000, 0.0153178200000000 ] - [ -0.0014538800000000, 0.0002732600000000, 0.0016735300000000 ] - [ 0.0001913100000000, -0.0001025100000000, -0.0002912500000000 ] - [ 0.0004308000000000, -0.0001237600000000, -0.0001413900000000 ] - [ -0.0001011300000000, 0.0000673700000000, 0.0000252700000000 ] - [ 0.0003141200000000, 0.0000337000000000, -0.0000292500000000 ] - [ -0.0005303100000000, -0.0002219700000000, 0.0003184400000000 ] - [ -0.0000067400000000, 0.0016843400000000, 0.0002553100000000 ] - [ 0.0005409600000000, -0.0004525100000000, -0.0010703700000000 ] - [ -0.0002354200000000, -0.0006511300000000, -0.0014310700000000 ] - [ 0.0008942500000000, 0.0000638100000000, 0.0017503100000000 ] - [ 0.0019515100000000, -0.0009595200000000, -0.0087432500000000 ] - [ -0.0001339200000000, -0.0000703000000000, 0.0004399700000000 ] - [ -0.0184091800000000, -0.0404662700000000, 0.0327577600000000 ] - [ 0.0000657400000000, -0.0002396200000000, -0.0002829100000000 ] - [ 0.0009958200000000, 0.0002110900000000, 0.0002574800000000 ] - [ -0.0003296200000000, 0.0006164300000000, 0.0001016600000000 ] - [ 0.0002887700000000, 0.0003570200000000, 0.0000035400000000 ] - [ -0.0005558600000000, 0.0003223300000000, 0.0007460800000000 ] - [ 0.0003625600000000, -0.0001627400000000, -0.0000625900000000 ] - [ 0.0028054600000000, -0.0010887600000000, -0.0022569500000000 ] - [ 0.0000630200000000, 0.0002238500000000, -0.0002648200000000 ] - [ 0.0001358800000000, -0.0001026700000000, -0.0014056300000000 ] - [ 0.0003425200000000, 0.0001756400000000, -0.0000881900000000 ] - [ -0.0221234900000000, 0.0505269500000000, 0.0424682000000000 ] - [ -0.0000850100000000, 0.0002053000000000, 0.0001169000000000 ] - [ 0.0013089800000000, 0.0007930100000000, -0.0093972200000000 ] - [ -0.0009880200000000, 0.0010033400000000, -0.0021405000000000 ] - [ -0.0002606300000000, -0.0025704600000000, 0.0006294300000000 ] - [ 0.0006954400000000, -0.0000476700000000, 0.0019780300000000 ] - [ 0.0010653700000000, 0.0005112100000000, -0.0018859300000000 ] - [ 0.0005277500000000, -0.0000931000000000, -0.0012156900000000 ] - [ 0.0005240800000000, -0.0002179500000000, -0.0000077700000000 ] - [ 0.0028071100000000, 0.0013782800000000, -0.0023151100000000 ] - [ 0.0001568300000000, 0.0004648100000000, 0.0003119700000000 ] - [ -0.0000952900000000, -0.0002971200000000, -0.0001721000000000 ] - [ 0.0009289300000000, -0.0005125500000000, 0.0008250800000000 ] - [ -0.0008123100000000, -0.0006983100000000, 0.0006589900000000 ] - [ -0.0001066400000000, -0.0008898700000000, -0.0003398400000000 ] - [ -0.0007956100000000, -0.0029818800000000, 0.0041228900000000 ] - [ -0.0007049900000000, 0.0000133700000000, -0.0005469900000000 ] - [ 0.0637622100000000, -0.0103610400000000, -0.1019683500000000 ] - [ 0.0000380300000000, 0.0146284200000000, 0.0144145600000000 ] - [ -0.0001543300000000, -0.0004456500000000, 0.0007850100000000 ] - [ 0.0003693500000000, -0.0003211400000000, -0.0000234000000000 ] - [ -0.0006140100000000, -0.0013103500000000, 0.0016635900000000 ] - [ 0.0002626500000000, 0.0000181700000000, 0.0000547200000000 ] - [ -0.0057015500000000, 0.0047804900000000, -0.0035495600000000 ] - [ -0.0014731300000000, -0.0010155100000000, -0.0000757200000000 ] - [ -0.0004306000000000, 0.0083391000000000, -0.0025160500000000 ] - [ -0.0001925400000000, -0.0006621500000000, 0.0005589200000000 ] - [ 0.0000585900000000, 0.0002402500000000, -0.0003736200000000 ] - [ 0.0001148300000000, 0.0000029800000000, 0.0003314300000000 ] - [ -0.0003127700000000, 0.0012739600000000, 0.0041090200000000 ] - [ -0.0002689900000000, 0.0010039300000000, 0.0008833400000000 ] - [ -0.0015743500000000, 0.0011612100000000, -0.0005980200000000 ] - [ -0.0009648800000000, 0.0002913800000000, 0.0004662600000000 ] - [ -0.0002843400000000, -0.0017154100000000, 0.0039843900000000 ] - [ 0.0009841300000000, -0.0000983500000000, 0.0011664800000000 ] - [ -0.0000030300000000, -0.0111175700000000, -0.0039349600000000 ] - [ -0.0008443000000000, 0.0016037100000000, 0.0014847900000000 ] - [ 0.0002073400000000, -0.0123595900000000, 0.0142820900000000 ] - [ 0.0001137300000000, 0.0000074000000000, -0.0002134600000000 ] - [ -0.0001723600000000, -0.0000804700000000, -0.0015267100000000 ] - [ -0.0052230100000000, -0.0047639300000000, -0.0027153400000000 ] - [ 0.0003251600000000, 0.0002340400000000, -0.0003440600000000 ] - [ 0.0004995600000000, 0.0031735500000000, 0.0046762900000000 ] - [ -0.0004958200000000, 0.0006259400000000, -0.0000563400000000 ] - [ 0.0005431900000000, 0.0003636200000000, -0.0005369000000000 ] - [ -0.0000407600000000, -0.0000336700000000, 0.0003447700000000 ] - [ -0.0005166200000000, 0.0002751100000000, 0.0004308300000000 ] - [ -0.0005257000000000, -0.0003024000000000, -0.0000989500000000 ] - [ -0.0016422600000000, 0.0005150900000000, -0.0003503900000000 ] - [ -0.0000951200000000, 0.0000691700000000, 0.0002721400000000 ] - [ -0.0002990100000000, 0.0000494000000000, -0.0000914300000000 ] - [ -0.0002864700000000, -0.0000144800000000, -0.0001693000000000 ] - [ -0.0000547900000000, -0.0002995400000000, 0.0009788600000000 ] - [ -0.0000739400000000, 0.0001805000000000, -0.0002213600000000 ] - [ -0.0001070800000000, -0.0001560800000000, 0.0014182200000000 ] - [ 0.0000698600000000, -0.0002045500000000, -0.0007855900000000 ] - [ 0.0003282700000000, 0.0003858500000000, -0.0002351100000000 ] - [ -0.0002158200000000, -0.0001474600000000, -0.0003176600000000 ] - [ 0.0003111300000000, 0.0002716500000000, 0.0003682900000000 ] - [ -0.0007976600000000, -0.0004986400000000, -0.0000724000000000 ] - [ 0.0006513200000000, -0.0008379300000000, 0.0002286600000000 ] - [ 0.0000069700000000, -0.0003541900000000, 0.0007026600000000 ] - [ -0.0003965300000000, 0.0003333700000000, -0.0001764300000000 ] - [ 0.0002259800000000, 0.0000130800000000, -0.0002118200000000 ] - [ 0.0004108800000000, -0.0001115700000000, 0.0001584200000000 ] - [ -0.0004298500000000, -0.0002380300000000, 0.0007562700000000 ] - [ -0.0000450300000000, 0.0000380400000000, -0.0001820500000000 ] - [ -0.0004783900000000, -0.0003381600000000, -0.0001461800000000 ] - [ -0.0003452000000000, 0.0003255100000000, -0.0000834700000000 ] - [ -0.0003608200000000, -0.0003943700000000, 0.0000279900000000 ] - [ 0.0001018100000000, 0.0001739200000000, -0.0004758200000000 ] - [ 0.0001999400000000, 0.0000546600000000, -0.0004028300000000 ] - [ -0.0002477100000000, -0.0003224200000000, -0.0007649000000000 ] - [ -0.0002941300000000, -0.0006857800000000, 0.0004642100000000 ] - [ 0.0004221400000000, 0.0003155700000000, 0.0001344300000000 ] - [ -0.0002539800000000, 0.0004531900000000, -0.0004236800000000 ] - [ -0.0000484300000000, 0.0013425900000000, 0.0002746300000000 ] - [ -0.0000289400000000, 0.0000450800000000, 0.0005618700000000 ] - [ 0.0011283500000000, 0.0010011900000000, 0.0000245100000000 ]- atom: 43 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ 0.0046895800000000, -0.0003213300000000, 0.0031596700000000 ] - [ 0.0105240900000000, 0.0006916800000000, -0.0163167700000000 ] - [ 0.0018920600000000, -0.0000691400000000, -0.0016024100000000 ] - [ -0.0006489200000000, -0.0001066000000000, 0.0001984200000000 ] - [ 0.0000202800000000, -0.0000810500000000, 0.0002394200000000 ] - [ -0.0003548100000000, 0.0001416400000000, -0.0001224400000000 ] - [ 0.0001431200000000, 0.0001755200000000, 0.0001202300000000 ] - [ 0.0000798000000000, 0.0000170300000000, -0.0004074100000000 ] - [ 0.0005182200000000, -0.0013063600000000, -0.0002725700000000 ] - [ -0.0010608100000000, 0.0007896700000000, 0.0010896700000000 ] - [ 0.0005450200000000, 0.0011540600000000, 0.0020266700000000 ] - [ -0.0006119600000000, -0.0005607900000000, -0.0011792400000000 ] - [ -0.0014437800000000, 0.0006284000000000, 0.0087480000000000 ] - [ -0.0003645800000000, -0.0002492300000000, -0.0004155900000000 ] - [ 0.0180085800000000, 0.0401279100000000, -0.0336925400000000 ] - [ -0.0003578400000000, -0.0002573900000000, -0.0003067000000000 ] - [ -0.0005053300000000, 0.0001107800000000, -0.0002824700000000 ] - [ -0.0001702600000000, -0.0002956800000000, -0.0000872500000000 ] - [ -0.0000069200000000, 0.0001373100000000, 0.0005860800000000 ] - [ 0.0008418600000000, -0.0008217200000000, -0.0001640400000000 ] - [ 0.0001325500000000, -0.0001599900000000, 0.0000411200000000 ] - [ -0.0033411500000000, 0.0007749000000000, 0.0023057300000000 ] - [ -0.0003493600000000, 0.0002739500000000, -0.0003244700000000 ] - [ -0.0004157600000000, -0.0003852400000000, 0.0008094900000000 ] - [ 0.0000995700000000, 0.0001835500000000, -0.0000551500000000 ] - [ 0.0224295400000000, -0.0499332000000000, -0.0430076600000000 ] - [ 0.0000422400000000, 0.0006552800000000, -0.0008714800000000 ] - [ -0.0012523700000000, 0.0000842000000000, 0.0101746500000000 ] - [ 0.0005674700000000, -0.0013702800000000, 0.0022870900000000 ] - [ 0.0003151900000000, 0.0016724700000000, 0.0001306100000000 ] - [ -0.0011478600000000, 0.0004001600000000, -0.0018664200000000 ] - [ -0.0011333700000000, -0.0013937300000000, 0.0011245600000000 ] - [ -0.0000780500000000, 0.0004440200000000, 0.0010659400000000 ] - [ -0.0000811700000000, -0.0001347300000000, -0.0001261500000000 ] - [ -0.0028758600000000, -0.0005190600000000, 0.0015781900000000 ] - [ -0.0001179000000000, 0.0003961000000000, 0.0004513500000000 ] - [ -0.0003584000000000, -0.0000611100000000, 0.0003101700000000 ] - [ -0.0008957500000000, -0.0003531900000000, -0.0000700200000000 ] - [ 0.0003625200000000, 0.0010620800000000, -0.0005254700000000 ] - [ 0.0000641400000000, 0.0000254700000000, -0.0004247000000000 ] - [ -0.0001749600000000, 0.0021944300000000, -0.0044057100000000 ] - [ -0.0002836500000000, 0.0007995000000000, 0.0002766700000000 ] - [ -0.0643498200000000, 0.0102938300000000, 0.1041135200000000 ] - [ -0.0003244300000000, -0.0143572500000000, -0.0144510300000000 ] - [ -0.0001736300000000, 0.0003514300000000, -0.0009054100000000 ] - [ 0.0001185200000000, -0.0004587500000000, -0.0000149000000000 ] - [ 0.0005996300000000, 0.0017110100000000, -0.0021840300000000 ] - [ 0.0000623400000000, 0.0000659400000000, 0.0000736600000000 ] - [ 0.0063422100000000, -0.0053032000000000, 0.0020337100000000 ] - [ 0.0019758400000000, 0.0018108300000000, 0.0000565900000000 ] - [ 0.0004180800000000, -0.0087339100000000, 0.0020207700000000 ] - [ 0.0002033800000000, 0.0002513600000000, -0.0000368400000000 ] - [ 0.0009225200000000, -0.0010565400000000, 0.0006370100000000 ] - [ 0.0004490600000000, -0.0006389000000000, -0.0001187700000000 ] - [ 0.0005764300000000, -0.0019855400000000, -0.0028035900000000 ] - [ -0.0002217000000000, -0.0002233000000000, -0.0008469100000000 ] - [ 0.0019134300000000, -0.0012576700000000, 0.0007503700000000 ] - [ 0.0003745700000000, 0.0002064600000000, 0.0009835200000000 ] - [ -0.0003311900000000, 0.0012326800000000, -0.0025519900000000 ] - [ -0.0009990600000000, 0.0001753200000000, -0.0017336700000000 ] - [ -0.0005577500000000, 0.0104361500000000, 0.0037548800000000 ] - [ 0.0002807400000000, -0.0009629800000000, -0.0016974600000000 ] - [ -0.0006715100000000, 0.0114498700000000, -0.0141828600000000 ] - [ 0.0004951400000000, 0.0004890400000000, -0.0012342600000000 ] - [ 0.0001649400000000, 0.0000073700000000, 0.0009690400000000 ] - [ 0.0049951700000000, 0.0040944400000000, 0.0013448200000000 ] - [ -0.0003227600000000, 0.0001886500000000, 0.0008694600000000 ] - [ 0.0004954000000000, -0.0023865300000000, -0.0044324900000000 ] - [ 0.0002321500000000, 0.0000713800000000, -0.0012629300000000 ] - [ 0.0000152300000000, 0.0002669500000000, 0.0007500300000000 ] - [ 0.0000465400000000, -0.0000419200000000, 0.0002143400000000 ] - [ 0.0008015400000000, 0.0004218800000000, 0.0008888800000000 ] - [ -0.0004572100000000, -0.0005159600000000, -0.0001660100000000 ] - [ 0.0006714000000000, 0.0003032500000000, 0.0000857300000000 ] - [ 0.0000999200000000, 0.0000026800000000, 0.0002859000000000 ] - [ -0.0000213800000000, 0.0000368800000000, -0.0000400900000000 ] - [ -0.0000319200000000, -0.0000708300000000, 0.0000401600000000 ] - [ 0.0005427200000000, -0.0004832800000000, -0.0010273000000000 ] - [ 0.0000697800000000, 0.0002412100000000, -0.0003036400000000 ] - [ 0.0004301600000000, 0.0002443400000000, -0.0013029400000000 ] - [ 0.0005256300000000, -0.0002912400000000, -0.0006603800000000 ] - [ 0.0001597900000000, 0.0003946900000000, 0.0002048100000000 ] - [ 0.0002123700000000, -0.0002742900000000, -0.0002060200000000 ] - [ -0.0003076300000000, -0.0006945300000000, 0.0001545800000000 ] - [ 0.0017941600000000, -0.0003206500000000, 0.0003389800000000 ] - [ -0.0000968900000000, 0.0002131700000000, -0.0000115900000000 ] - [ 0.0002740800000000, -0.0003429700000000, 0.0006152600000000 ] - [ -0.0000868400000000, 0.0004461100000000, 0.0002123000000000 ] - [ 0.0001005700000000, -0.0000998800000000, 0.0003494100000000 ] - [ -0.0010085000000000, 0.0005987200000000, 0.0012833200000000 ] - [ -0.0001621400000000, -0.0002587100000000, 0.0006891400000000 ] - [ 0.0000443000000000, 0.0000371600000000, -0.0003790200000000 ] - [ -0.0000763800000000, -0.0002885600000000, -0.0000672000000000 ] - [ -0.0002105700000000, 0.0003026400000000, -0.0001328100000000 ] - [ -0.0001272300000000, -0.0003856100000000, 0.0000018800000000 ] - [ 0.0004917400000000, 0.0003228000000000, -0.0009676200000000 ] - [ -0.0002001400000000, -0.0001334500000000, -0.0001587400000000 ] - [ -0.0000302300000000, -0.0003748500000000, -0.0005517200000000 ] - [ 0.0003041600000000, 0.0011165800000000, 0.0000562000000000 ] - [ 0.0005629300000000, 0.0005038800000000, 0.0001294700000000 ] - [ -0.0000268900000000, 0.0002416200000000, -0.0008947400000000 ] - [ 0.0006137000000000, -0.0007226800000000, -0.0000679900000000 ] - [ 0.0000283300000000, -0.0001235300000000, 0.0000006300000000 ] - [ -0.0008578300000000, -0.0003031000000000, 0.0012894900000000 ]- atom: 44 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ 0.0014773500000000, 0.0027095200000000, -0.0009541500000000 ] - [ 0.0025027000000000, 0.0000638500000000, 0.0004023200000000 ] - [ -0.0016868800000000, -0.0021025200000000, -0.0014815300000000 ] - [ -0.0022991500000000, -0.0008086400000000, -0.0000609400000000 ] - [ -0.0004142400000000, 0.0004714100000000, 0.0001976800000000 ] - [ -0.0010039000000000, 0.0003585700000000, -0.0002259800000000 ] - [ 0.0007054700000000, -0.0002135000000000, 0.0002996400000000 ] - [ 0.0010636200000000, -0.0001945400000000, -0.0002120700000000 ] - [ 0.0024273500000000, -0.0007789800000000, 0.0011994100000000 ] - [ 0.0000291100000000, 0.0009101200000000, -0.0004224700000000 ] - [ 0.0006519300000000, -0.0012653000000000, 0.0003741200000000 ] - [ -0.0024579800000000, 0.0002976500000000, 0.0014648500000000 ] - [ 0.0256035400000000, -0.0120240700000000, -0.0241656100000000 ] - [ -0.0000650200000000, 0.0006492100000000, 0.0001950200000000 ] - [ 0.0015528500000000, -0.0005893100000000, 0.0001077200000000 ] - [ -0.0024712300000000, -0.0004318000000000, -0.0009786000000000 ] - [ -0.0008822000000000, 0.0001376800000000, -0.0002291300000000 ] - [ -0.0008350700000000, 0.0016395800000000, -0.0004252700000000 ] - [ -0.0008315300000000, -0.0006149400000000, -0.0002654800000000 ] - [ 0.0005638500000000, 0.0000537600000000, 0.0001414800000000 ] - [ -0.0004299200000000, 0.0000671800000000, -0.0001123300000000 ] - [ -0.0082451900000000, 0.0033014600000000, 0.0018816600000000 ] - [ -0.0016684700000000, 0.0003035800000000, -0.0003485000000000 ] - [ 0.0003654200000000, 0.0001986500000000, -0.0001610800000000 ] - [ -0.0020505700000000, 0.0002297900000000, -0.0006021600000000 ] - [ 0.0454391300000000, 0.0035109900000000, 0.0544783200000000 ] - [ -0.0011499100000000, -0.0040343100000000, 0.0007193200000000 ] - [ 0.0023496000000000, 0.0007873800000000, 0.0003240000000000 ] - [ -0.0046694700000000, -0.0009921000000000, 0.0018172600000000 ] - [ 0.0008327500000000, -0.0003555300000000, 0.0005710700000000 ] - [ -0.0015363700000000, 0.0017758300000000, 0.0009111000000000 ] - [ -0.0024470600000000, -0.0023199900000000, -0.0023357800000000 ] - [ 0.0000283600000000, 0.0018559500000000, 0.0015105300000000 ] - [ -0.0004830700000000, -0.0001200000000000, -0.0001741500000000 ] - [ -0.0004730100000000, -0.0003714800000000, -0.0005379800000000 ] - [ -0.0015703300000000, 0.0003670300000000, 0.0001473400000000 ] - [ -0.0006760800000000, -0.0001062300000000, 0.0001241200000000 ] - [ -0.0032181600000000, -0.0000805600000000, -0.0007016300000000 ] - [ 0.0007738000000000, 0.0027389400000000, -0.0010458200000000 ] - [ -0.0002679600000000, -0.0007951700000000, -0.0005295100000000 ] - [ -0.0003174200000000, 0.0002834100000000, 0.0105920600000000 ] - [ -0.0014380000000000, 0.0014892700000000, -0.0011481100000000 ] - [ -0.0057129100000000, 0.0000240900000000, -0.0006516600000000 ] - [ -0.0682398600000000, 0.0084595600000000, -0.0381777700000000 ] - [ -0.0007121000000000, -0.0000452100000000, -0.0012087200000000 ] - [ 0.0005009000000000, 0.0008580000000000, 0.0004012900000000 ] - [ -0.0005259000000000, -0.0001630900000000, -0.0001490900000000 ] - [ 0.0000944800000000, -0.0000981000000000, 0.0000446300000000 ] - [ 0.0105488200000000, 0.0002934700000000, 0.0107345300000000 ] - [ 0.0007437600000000, 0.0002112400000000, 0.0008221400000000 ] - [ -0.0004413800000000, -0.0001352600000000, -0.0003266200000000 ] - [ 0.0004045400000000, 0.0009795300000000, 0.0003978900000000 ] - [ -0.0000033400000000, -0.0004840400000000, -0.0000570400000000 ] - [ 0.0003002100000000, -0.0007053500000000, 0.0001102200000000 ] - [ -0.0011381000000000, 0.0003516400000000, 0.0006310800000000 ] - [ -0.0005923900000000, 0.0003208900000000, -0.0001698800000000 ] - [ 0.0000256600000000, -0.0003426300000000, -0.0001797900000000 ] - [ 0.0009765000000000, -0.0000362900000000, 0.0006809500000000 ] - [ 0.0019261500000000, 0.0001223700000000, -0.0078994700000000 ] - [ 0.0004834400000000, 0.0015086800000000, -0.0004622100000000 ] - [ -0.0052404300000000, 0.0004164000000000, -0.0035429000000000 ] - [ -0.0029279300000000, -0.0026632000000000, -0.0027480800000000 ] - [ -0.0021379000000000, -0.0009352900000000, -0.0004731800000000 ] - [ 0.0018944600000000, -0.0009040100000000, 0.0007121900000000 ] - [ 0.0015261500000000, -0.0010216600000000, -0.0017663800000000 ] - [ -0.0006490900000000, 0.0005561700000000, -0.0007122600000000 ] - [ 0.0033755200000000, 0.0022437000000000, -0.0012936500000000 ] - [ -0.0009062800000000, -0.0006410900000000, 0.0006491900000000 ] - [ 0.0017213200000000, 0.0008920000000000, 0.0003520700000000 ] - [ 0.0005297900000000, -0.0007988700000000, -0.0003245000000000 ] - [ 0.0011445800000000, 0.0000253100000000, 0.0003740700000000 ] - [ 0.0026671400000000, 0.0004728700000000, 0.0005112900000000 ] - [ -0.0000324900000000, -0.0004609500000000, 0.0000157600000000 ] - [ 0.0003045400000000, 0.0008308200000000, 0.0000365000000000 ] - [ 0.0004877700000000, 0.0000121200000000, 0.0002342600000000 ] - [ 0.0002069600000000, -0.0000549000000000, 0.0000643100000000 ] - [ 0.0008673600000000, 0.0002023300000000, 0.0005550700000000 ] - [ 0.0004311500000000, 0.0001606700000000, 0.0001297200000000 ] - [ 0.0009989600000000, 0.0003784200000000, -0.0002442400000000 ] - [ 0.0025570700000000, 0.0003227000000000, -0.0008787600000000 ] - [ 0.0006961400000000, -0.0004315800000000, -0.0007827500000000 ] - [ 0.0003102900000000, 0.0003803900000000, 0.0000911200000000 ] - [ 0.0009248300000000, -0.0005432000000000, -0.0001972300000000 ] - [ 0.0000694000000000, 0.0003712400000000, 0.0002291600000000 ] - [ 0.0043319000000000, -0.0005345500000000, 0.0010447700000000 ] - [ 0.0011878300000000, -0.0012705400000000, -0.0000562300000000 ] - [ 0.0011606400000000, -0.0002950200000000, 0.0007470400000000 ] - [ 0.0010269600000000, 0.0003509400000000, 0.0009104400000000 ] - [ 0.0003137500000000, -0.0007618000000000, 0.0004607700000000 ] - [ -0.0017643500000000, -0.0001670700000000, 0.0011119000000000 ] - [ 0.0002069600000000, -0.0002950400000000, 0.0007482500000000 ] - [ 0.0000912400000000, 0.0003660100000000, -0.0001605300000000 ] - [ 0.0000701000000000, -0.0003288000000000, -0.0000899200000000 ] - [ 0.0003399700000000, 0.0001381100000000, -0.0001705700000000 ] - [ 0.0004666300000000, -0.0004008600000000, 0.0002080500000000 ] - [ -0.0000151600000000, -0.0004033400000000, -0.0008317300000000 ] - [ -0.0001051800000000, -0.0009000300000000, -0.0002380900000000 ] - [ 0.0009526300000000, 0.0006321700000000, -0.0010698100000000 ] - [ 0.0000217600000000, 0.0004006100000000, 0.0002934200000000 ] - [ 0.0014293700000000, 0.0001615400000000, 0.0005326100000000 ] - [ -0.0003172300000000, 0.0003207900000000, -0.0006782200000000 ] - [ 0.0010398800000000, -0.0022023100000000, 0.0004748000000000 ] - [ -0.0002586400000000, -0.0009532700000000, 0.0002401600000000 ] - [ -0.0004154900000000, 0.0002107500000000, 0.0006509200000000 ]- atom: 44 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ -0.0008131100000000, -0.0030885800000000, 0.0011038600000000 ] - [ -0.0029429700000000, 0.0001323700000000, -0.0005022100000000 ] - [ 0.0021376200000000, 0.0023156900000000, 0.0015806600000000 ] - [ 0.0018439800000000, 0.0006033300000000, -0.0000337800000000 ] - [ 0.0008644500000000, -0.0006789000000000, -0.0001058100000000 ] - [ 0.0005496000000000, -0.0001517400000000, 0.0001320300000000 ] - [ -0.0002458300000000, 0.0004239000000000, -0.0002029500000000 ] - [ -0.0015107400000000, -0.0000068700000000, 0.0001142400000000 ] - [ -0.0019208000000000, 0.0011368200000000, -0.0012113200000000 ] - [ -0.0005208300000000, -0.0005824000000000, 0.0004399100000000 ] - [ -0.0003700400000000, 0.0017632400000000, 0.0002100100000000 ] - [ 0.0027398500000000, -0.0007949300000000, -0.0008633000000000 ] - [ -0.0246545800000000, 0.0116040200000000, 0.0239876800000000 ] - [ -0.0004301400000000, -0.0009654600000000, -0.0001729400000000 ] - [ -0.0018519000000000, 0.0010594100000000, -0.0006839700000000 ] - [ 0.0021878200000000, -0.0000683200000000, 0.0003908400000000 ] - [ 0.0013803100000000, 0.0001873300000000, 0.0002050500000000 ] - [ 0.0003275100000000, -0.0013195400000000, 0.0004480500000000 ] - [ 0.0011198800000000, 0.0011123400000000, 0.0008486900000000 ] - [ -0.0002816600000000, -0.0005499800000000, 0.0004460900000000 ] - [ 0.0009268900000000, -0.0003855800000000, 0.0000885300000000 ] - [ 0.0077828000000000, -0.0036383400000000, -0.0018574200000000 ] - [ 0.0013843600000000, 0.0001908700000000, -0.0002395800000000 ] - [ -0.0006533800000000, -0.0006896900000000, -0.0004263100000000 ] - [ 0.0024908200000000, 0.0001336400000000, 0.0004636400000000 ] - [ -0.0444726300000000, -0.0039495300000000, -0.0553001800000000 ] - [ 0.0011160100000000, 0.0048757500000000, -0.0014725200000000 ] - [ -0.0023008300000000, 0.0000775900000000, 0.0004479400000000 ] - [ 0.0042056300000000, 0.0006349900000000, -0.0017105400000000 ] - [ -0.0007852600000000, -0.0005121500000000, 0.0001982100000000 ] - [ 0.0010862500000000, -0.0014089700000000, -0.0007685700000000 ] - [ 0.0024383800000000, 0.0014585500000000, 0.0015894400000000 ] - [ 0.0003925300000000, -0.0014788600000000, -0.0016306400000000 ] - [ 0.0009350700000000, -0.0002411000000000, 0.0000393700000000 ] - [ 0.0004259300000000, 0.0012410000000000, -0.0002251300000000 ] - [ 0.0016097200000000, 0.0004936200000000, 0.0006097700000000 ] - [ 0.0002275400000000, -0.0002537500000000, 0.0000174400000000 ] - [ 0.0032596600000000, -0.0007886300000000, 0.0014644700000000 ] - [ -0.0012327700000000, -0.0023934300000000, 0.0011847600000000 ] - [ 0.0002196800000000, -0.0000677400000000, -0.0002346700000000 ] - [ -0.0006999400000000, -0.0011034900000000, -0.0108321000000000 ] - [ 0.0004444600000000, -0.0006735400000000, 0.0008764500000000 ] - [ 0.0057230900000000, 0.0000622900000000, 0.0012345400000000 ] - [ 0.0667608500000000, -0.0079764900000000, 0.0389469200000000 ] - [ 0.0003869100000000, -0.0000481400000000, 0.0010684200000000 ] - [ -0.0000159200000000, -0.0016337400000000, -0.0004339000000000 ] - [ 0.0005195900000000, 0.0005819700000000, -0.0003769000000000 ] - [ 0.0002269700000000, 0.0001823500000000, 0.0000865000000000 ] - [ -0.0100917200000000, -0.0008083100000000, -0.0123718400000000 ] - [ -0.0002637400000000, 0.0005696100000000, -0.0008683100000000 ] - [ 0.0004335600000000, -0.0002763700000000, -0.0001971600000000 ] - [ -0.0004039700000000, -0.0014023700000000, 0.0001251400000000 ] - [ 0.0009819100000000, -0.0003334300000000, 0.0003207900000000 ] - [ 0.0002562900000000, 0.0000724000000000, 0.0001047600000000 ] - [ 0.0014188800000000, -0.0010469900000000, 0.0006898100000000 ] - [ 0.0001033000000000, 0.0004584200000000, 0.0001993000000000 ] - [ 0.0002939000000000, 0.0002559100000000, 0.0003085700000000 ] - [ -0.0015697200000000, 0.0005298100000000, 0.0007642800000000 ] - [ -0.0024900100000000, -0.0006237600000000, 0.0093940300000000 ] - [ -0.0004777600000000, -0.0014333600000000, -0.0000980300000000 ] - [ 0.0046806300000000, -0.0010529400000000, 0.0033367200000000 ] - [ 0.0024037600000000, 0.0032582600000000, 0.0025012100000000 ] - [ 0.0016449500000000, 0.0001648800000000, 0.0004994200000000 ] - [ -0.0012913600000000, 0.0013903200000000, -0.0021448200000000 ] - [ -0.0015211400000000, 0.0009440900000000, 0.0011926900000000 ] - [ 0.0003813900000000, -0.0012530900000000, -0.0006076200000000 ] - [ -0.0033438600000000, -0.0018038000000000, 0.0018044500000000 ] - [ 0.0018771400000000, 0.0014558100000000, -0.0003820500000000 ] - [ -0.0020058800000000, -0.0001885700000000, -0.0016617500000000 ] - [ 0.0000282400000000, 0.0014215000000000, 0.0005345500000000 ] - [ -0.0011419800000000, -0.0000999800000000, 0.0001891100000000 ] - [ -0.0023864600000000, 0.0002236700000000, 0.0008035600000000 ] - [ -0.0009498400000000, -0.0003537200000000, -0.0002803500000000 ] - [ -0.0012853200000000, -0.0000182700000000, -0.0003015200000000 ] - [ -0.0004864700000000, 0.0000640800000000, 0.0003270500000000 ] - [ -0.0005296500000000, 0.0001396300000000, -0.0001985600000000 ] - [ -0.0011889700000000, -0.0002896700000000, -0.0006855700000000 ] - [ 0.0000594400000000, -0.0009427700000000, -0.0001593700000000 ] - [ -0.0010037000000000, 0.0000468400000000, -0.0002797900000000 ] - [ -0.0022405900000000, -0.0002400200000000, 0.0010255200000000 ] - [ -0.0001008400000000, -0.0000653900000000, -0.0006643800000000 ] - [ 0.0001795000000000, 0.0003999800000000, -0.0001225600000000 ] - [ -0.0009307800000000, 0.0001243000000000, -0.0003289500000000 ] - [ -0.0000605400000000, -0.0007922200000000, 0.0002943700000000 ] - [ -0.0033558200000000, -0.0002826700000000, -0.0007800200000000 ] - [ -0.0006207600000000, 0.0006398200000000, 0.0002692800000000 ] - [ -0.0008824500000000, -0.0004014800000000, 0.0005708700000000 ] - [ -0.0015141400000000, 0.0004298300000000, -0.0008775600000000 ] - [ 0.0000151000000000, 0.0006786700000000, -0.0003290000000000 ] - [ 0.0011766300000000, 0.0006588400000000, 0.0003325600000000 ] - [ -0.0008030100000000, -0.0002021300000000, 0.0006973200000000 ] - [ -0.0000929500000000, -0.0002912200000000, -0.0004007500000000 ] - [ -0.0006285400000000, -0.0003027100000000, -0.0001227800000000 ] - [ -0.0008960100000000, 0.0004888900000000, -0.0000448900000000 ] - [ -0.0009540200000000, -0.0003789400000000, -0.0001721600000000 ] - [ 0.0006267100000000, 0.0009000300000000, -0.0006151300000000 ] - [ 0.0001075900000000, 0.0008264900000000, -0.0003235700000000 ] - [ -0.0012316600000000, -0.0013241900000000, -0.0002485100000000 ] - [ -0.0000131500000000, 0.0000180400000000, 0.0002299900000000 ] - [ -0.0004430400000000, 0.0006562800000000, -0.0002678100000000 ] - [ 0.0000444600000000, 0.0003745400000000, -0.0006415900000000 ] - [ -0.0004803500000000, 0.0028454300000000, -0.0002666600000000 ] - [ 0.0002598500000000, 0.0008639600000000, 0.0003220000000000 ] - [ 0.0006961500000000, 0.0004868800000000, 0.0006668900000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017958100000000, 0.0031845500000000, 0.0014995100000000 ] - [ 0.0010818500000000, 0.0022741800000000, -0.0017884400000000 ] - [ -0.0004777800000000, 0.0008380000000000, -0.0003581800000000 ] - [ -0.0001047500000000, 0.0005107200000000, -0.0000212500000000 ] - [ 0.0008426800000000, -0.0010758200000000, 0.0002209900000000 ] - [ -0.0000000400000000, -0.0004450200000000, -0.0000418500000000 ] - [ -0.0004891900000000, -0.0012218100000000, -0.0000529200000000 ] - [ -0.0010141800000000, -0.0033430600000000, 0.0005170200000000 ] - [ -0.0002394500000000, -0.0012133700000000, 0.0014549800000000 ] - [ 0.0003599000000000, -0.0009330300000000, 0.0006384000000000 ] - [ -0.0011577300000000, 0.0003759000000000, 0.0006070200000000 ] - [ 0.0001462200000000, 0.0018312000000000, 0.0002830700000000 ] - [ -0.0129198600000000, 0.0358578200000000, 0.0445148600000000 ] - [ -0.0001236100000000, -0.0014853700000000, 0.0000596700000000 ] - [ -0.0024471600000000, -0.0063566800000000, -0.0011122800000000 ] - [ 0.0000542800000000, 0.0005434400000000, -0.0002830200000000 ] - [ 0.0002781100000000, -0.0003558000000000, -0.0000929500000000 ] - [ 0.0010713900000000, 0.0011938500000000, -0.0001947700000000 ] - [ -0.0006539700000000, -0.0001434400000000, -0.0006561700000000 ] - [ -0.0000083000000000, -0.0017448500000000, 0.0001987600000000 ] - [ 0.0003350100000000, -0.0007977900000000, 0.0000186400000000 ] - [ 0.0005787300000000, 0.0017867100000000, 0.0011916800000000 ] - [ -0.0005957300000000, 0.0001133100000000, -0.0001384000000000 ] - [ -0.0002219800000000, -0.0029201700000000, -0.0004561700000000 ] - [ 0.0014171900000000, 0.0002657000000000, -0.0000330500000000 ] - [ 0.0054685900000000, 0.0263050100000000, 0.0191588800000000 ] - [ -0.0031628600000000, 0.0006210200000000, 0.0002050200000000 ] - [ -0.0010088900000000, -0.0029519500000000, 0.0037779100000000 ] - [ 0.0005139300000000, 0.0017150500000000, 0.0000663500000000 ] - [ 0.0002576300000000, -0.0032880700000000, 0.0001287200000000 ] - [ 0.0006966200000000, -0.0003040400000000, -0.0001981100000000 ] - [ -0.0015944800000000, 0.0008218200000000, -0.0011250100000000 ] - [ 0.0044500500000000, -0.0046738000000000, -0.0040070600000000 ] - [ 0.0002609900000000, -0.0009116500000000, -0.0000084300000000 ] - [ -0.0015510900000000, -0.0007353800000000, -0.0000501800000000 ] - [ 0.0001837900000000, 0.0009826800000000, 0.0005082700000000 ] - [ -0.0001999100000000, -0.0015192400000000, -0.0000209700000000 ] - [ 0.0000561100000000, 0.0002399400000000, 0.0004526300000000 ] - [ 0.0022915800000000, -0.0007879600000000, 0.0007614000000000 ] - [ -0.0000141100000000, -0.0014956600000000, -0.0004886800000000 ] - [ 0.0005463600000000, -0.0056244000000000, 0.0019290200000000 ] - [ 0.0010196100000000, 0.0011467400000000, -0.0003451000000000 ] - [ 0.0014849600000000, 0.0068034600000000, 0.0152418700000000 ] - [ 0.0078228500000000, -0.0630706000000000, -0.0869733100000000 ] - [ -0.0001627900000000, 0.0008535100000000, 0.0020166700000000 ] - [ 0.0014505200000000, 0.0000643600000000, 0.0003090200000000 ] - [ 0.0005389100000000, 0.0025987600000000, -0.0010912500000000 ] - [ 0.0003026000000000, 0.0008034700000000, -0.0000304800000000 ] - [ 0.0021759700000000, -0.0060043600000000, -0.0008782000000000 ] - [ 0.0003525100000000, -0.0004452700000000, 0.0004312800000000 ] - [ -0.0005615200000000, 0.0027374500000000, 0.0006088000000000 ] - [ 0.0005298300000000, -0.0008460200000000, 0.0006306700000000 ] - [ 0.0003302300000000, 0.0007877100000000, -0.0000510100000000 ] - [ 0.0000722800000000, 0.0007168800000000, 0.0001525000000000 ] - [ 0.0011361100000000, 0.0000897700000000, 0.0000170600000000 ] - [ -0.0003495800000000, 0.0015950000000000, 0.0005579000000000 ] - [ -0.0001378900000000, 0.0001310500000000, -0.0000698300000000 ] - [ -0.0007787600000000, 0.0003821900000000, 0.0007349800000000 ] - [ -0.0006157900000000, -0.0043932800000000, 0.0009442400000000 ] - [ 0.0000704600000000, -0.0009709800000000, -0.0000644000000000 ] - [ -0.0006173100000000, -0.0051603900000000, -0.0045041000000000 ] - [ -0.0051615500000000, 0.0109506700000000, 0.0110788900000000 ] - [ 0.0001912500000000, 0.0042874200000000, -0.0013048800000000 ] - [ -0.0007757700000000, 0.0009892100000000, -0.0016368000000000 ] - [ -0.0011294200000000, -0.0006901200000000, 0.0007269500000000 ] - [ 0.0020953400000000, 0.0007175700000000, -0.0005778100000000 ] - [ 0.0012368000000000, -0.0014601100000000, -0.0002059800000000 ] - [ 0.0001913000000000, 0.0013520400000000, -0.0010741600000000 ] - [ 0.0001361100000000, -0.0007490100000000, -0.0012622600000000 ] - [ -0.0001482800000000, 0.0011854300000000, 0.0003370900000000 ] - [ -0.0002844200000000, -0.0004974900000000, 0.0001965500000000 ] - [ 0.0001115700000000, -0.0001649800000000, 0.0007027400000000 ] - [ -0.0005404500000000, 0.0000162500000000, -0.0000928700000000 ] - [ -0.0000458800000000, 0.0004501300000000, -0.0000293600000000 ] - [ 0.0000065200000000, 0.0004599100000000, 0.0002890400000000 ] - [ -0.0002578200000000, 0.0003886900000000, -0.0000522800000000 ] - [ -0.0004060200000000, -0.0000190200000000, -0.0001848900000000 ] - [ 0.0008027300000000, -0.0003061600000000, -0.0002001400000000 ] - [ -0.0001345000000000, -0.0003331100000000, -0.0001810600000000 ] - [ -0.0001153000000000, -0.0008180400000000, -0.0000374700000000 ] - [ 0.0002159600000000, 0.0003086200000000, -0.0005850200000000 ] - [ 0.0002873500000000, 0.0008917800000000, -0.0000414200000000 ] - [ 0.0000346100000000, -0.0005467500000000, -0.0003402500000000 ] - [ 0.0003197000000000, 0.0003635300000000, 0.0002441500000000 ] - [ 0.0005382700000000, -0.0008387400000000, -0.0000199000000000 ] - [ 0.0000934400000000, -0.0012721900000000, 0.0000290900000000 ] - [ 0.0003814600000000, -0.0003826600000000, 0.0008042000000000 ] - [ -0.0002317200000000, 0.0000540800000000, -0.0000873400000000 ] - [ -0.0005593600000000, -0.0000345100000000, -0.0002307200000000 ] - [ -0.0017086200000000, 0.0016583300000000, -0.0003102100000000 ] - [ -0.0002757100000000, 0.0001583900000000, 0.0006752500000000 ] - [ 0.0002873900000000, 0.0008194800000000, -0.0002021200000000 ] - [ -0.0002374700000000, 0.0001847800000000, -0.0001655800000000 ] - [ -0.0005244200000000, 0.0006586900000000, -0.0000373500000000 ] - [ -0.0002538100000000, -0.0004179200000000, -0.0000380400000000 ] - [ -0.0021930700000000, 0.0006810500000000, -0.0000846200000000 ] - [ -0.0003962500000000, 0.0011243400000000, -0.0003013200000000 ] - [ 0.0006485400000000, -0.0002865400000000, -0.0008311000000000 ] - [ 0.0001408000000000, 0.0012892800000000, 0.0003193900000000 ] - [ -0.0001201600000000, 0.0003232000000000, -0.0000749500000000 ] - [ -0.0003470500000000, 0.0011782900000000, -0.0005397600000000 ] - [ -0.0007147700000000, -0.0001195200000000, -0.0004386700000000 ] - [ -0.0003390500000000, 0.0038700000000000, 0.0006250700000000 ] - [ 0.0004167800000000, 0.0016237500000000, 0.0004377000000000 ]- atom: 44 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012121400000000, -0.0034867300000000, -0.0013765200000000 ] - [ -0.0015298600000000, -0.0020856600000000, 0.0016974300000000 ] - [ 0.0009237900000000, -0.0006476600000000, 0.0004431000000000 ] - [ -0.0003548700000000, -0.0007234800000000, -0.0000718300000000 ] - [ -0.0003869500000000, 0.0008705200000000, -0.0001246700000000 ] - [ -0.0004531900000000, 0.0006547600000000, -0.0000533100000000 ] - [ 0.0009399000000000, 0.0014312900000000, 0.0001455000000000 ] - [ 0.0005557200000000, 0.0031270000000000, -0.0006074600000000 ] - [ 0.0007413700000000, 0.0015805800000000, -0.0014497800000000 ] - [ -0.0008616500000000, 0.0012554200000000, -0.0006195400000000 ] - [ 0.0014497800000000, 0.0001125000000000, -0.0000232200000000 ] - [ 0.0001359100000000, -0.0023365000000000, 0.0003079000000000 ] - [ 0.0132132000000000, -0.0364049000000000, -0.0435064400000000 ] - [ -0.0003791700000000, 0.0011656400000000, -0.0000365300000000 ] - [ 0.0021676100000000, 0.0068569500000000, 0.0005559700000000 ] - [ -0.0003419200000000, -0.0010428300000000, -0.0003069600000000 ] - [ 0.0002180000000000, 0.0006761800000000, 0.0000709500000000 ] - [ -0.0015685400000000, -0.0008561800000000, 0.0002126200000000 ] - [ 0.0009349300000000, 0.0006447800000000, 0.0012379100000000 ] - [ 0.0002963000000000, 0.0012480600000000, 0.0003882200000000 ] - [ 0.0001622300000000, 0.0004753300000000, -0.0000403000000000 ] - [ -0.0011087900000000, -0.0020752700000000, -0.0011410900000000 ] - [ 0.0003083100000000, 0.0003878300000000, -0.0004485800000000 ] - [ -0.0000579100000000, 0.0024204600000000, -0.0001327000000000 ] - [ -0.0009803500000000, 0.0000811700000000, -0.0001036900000000 ] - [ -0.0046539200000000, -0.0263798500000000, -0.0184964000000000 ] - [ 0.0031077800000000, 0.0002519300000000, -0.0009580600000000 ] - [ 0.0010618200000000, 0.0038248300000000, -0.0030451300000000 ] - [ -0.0009877200000000, -0.0020770900000000, 0.0000621700000000 ] - [ -0.0002158000000000, 0.0024188200000000, 0.0006314300000000 ] - [ -0.0011483300000000, 0.0006519700000000, 0.0003339400000000 ] - [ 0.0015725200000000, -0.0016769400000000, 0.0003698600000000 ] - [ -0.0039914900000000, 0.0050252900000000, 0.0038553400000000 ] - [ 0.0001848700000000, 0.0005669400000000, -0.0001281200000000 ] - [ 0.0015137500000000, 0.0015985700000000, -0.0007102100000000 ] - [ -0.0001431100000000, -0.0001142900000000, 0.0002542700000000 ] - [ -0.0002476300000000, 0.0011731700000000, 0.0001567700000000 ] - [ -0.0000237600000000, -0.0011025000000000, 0.0003030400000000 ] - [ -0.0027236300000000, 0.0011503600000000, -0.0006233000000000 ] - [ -0.0000267200000000, 0.0006235500000000, -0.0002717000000000 ] - [ -0.0015560100000000, 0.0047917200000000, -0.0022286500000000 ] - [ -0.0019982700000000, -0.0003356400000000, 0.0000719000000000 ] - [ -0.0014890000000000, -0.0067850700000000, -0.0148631900000000 ] - [ -0.0084236300000000, 0.0632392100000000, 0.0850240300000000 ] - [ -0.0001658600000000, -0.0009490400000000, -0.0021276000000000 ] - [ -0.0009557300000000, -0.0008470400000000, -0.0003420100000000 ] - [ -0.0005477800000000, -0.0021784900000000, 0.0005721400000000 ] - [ 0.0000225000000000, -0.0007159000000000, 0.0001624300000000 ] - [ -0.0015101500000000, 0.0055138400000000, -0.0005302500000000 ] - [ 0.0001298800000000, 0.0012282500000000, -0.0004684900000000 ] - [ 0.0005546300000000, -0.0031575100000000, -0.0011359200000000 ] - [ -0.0005251100000000, 0.0004199300000000, -0.0001070300000000 ] - [ 0.0006531400000000, -0.0016041200000000, 0.0003150500000000 ] - [ 0.0004878500000000, -0.0013467000000000, 0.0000616200000000 ] - [ -0.0008652200000000, -0.0007854800000000, 0.0013050600000000 ] - [ -0.0001383100000000, -0.0008130300000000, -0.0005232600000000 ] - [ 0.0004608700000000, -0.0002169000000000, 0.0002052200000000 ] - [ 0.0001837000000000, 0.0001133100000000, 0.0007116200000000 ] - [ 0.0000427700000000, 0.0038895400000000, 0.0004665500000000 ] - [ -0.0000689300000000, 0.0010574100000000, -0.0004974500000000 ] - [ 0.0000456200000000, 0.0044757400000000, 0.0043090500000000 ] - [ 0.0045614500000000, -0.0102168500000000, -0.0111764500000000 ] - [ -0.0006814000000000, -0.0051164500000000, 0.0013422800000000 ] - [ 0.0013795900000000, -0.0004984900000000, 0.0001970500000000 ] - [ 0.0011338000000000, 0.0006181700000000, -0.0012967300000000 ] - [ -0.0023805500000000, -0.0014126800000000, -0.0007438000000000 ] - [ -0.0012347200000000, 0.0018778400000000, 0.0007289900000000 ] - [ 0.0007907900000000, -0.0005364600000000, 0.0013450400000000 ] - [ -0.0004147100000000, 0.0014505400000000, -0.0000519900000000 ] - [ 0.0007107400000000, -0.0005550600000000, -0.0001267600000000 ] - [ 0.0002893800000000, 0.0004263600000000, 0.0003656800000000 ] - [ 0.0001727400000000, 0.0008649300000000, 0.0006127000000000 ] - [ -0.0004424700000000, -0.0008342100000000, -0.0001710300000000 ] - [ -0.0009373400000000, 0.0003679500000000, -0.0002376600000000 ] - [ -0.0000053200000000, -0.0003858600000000, 0.0002728500000000 ] - [ -0.0000659300000000, -0.0003014900000000, -0.0000838300000000 ] - [ 0.0000858700000000, -0.0000666000000000, 0.0000542400000000 ] - [ -0.0003164100000000, -0.0004732400000000, 0.0001690000000000 ] - [ 0.0001306500000000, 0.0007569200000000, -0.0003420400000000 ] - [ 0.0004477800000000, 0.0009035400000000, 0.0001701100000000 ] - [ 0.0003863100000000, -0.0008034600000000, -0.0008614400000000 ] - [ 0.0001988000000000, -0.0001096200000000, 0.0000064800000000 ] - [ -0.0000371600000000, 0.0001188800000000, -0.0001848800000000 ] - [ -0.0003146800000000, -0.0007813400000000, 0.0002791100000000 ] - [ 0.0004634300000000, 0.0000195600000000, 0.0002870400000000 ] - [ 0.0004740000000000, 0.0006326900000000, 0.0001846400000000 ] - [ -0.0000995600000000, -0.0003192600000000, 0.0005132600000000 ] - [ -0.0002519300000000, 0.0007283300000000, 0.0001248000000000 ] - [ 0.0008821400000000, -0.0000580500000000, 0.0003644200000000 ] - [ 0.0011006300000000, -0.0011615400000000, 0.0017412500000000 ] - [ -0.0003199200000000, -0.0006532400000000, 0.0007708900000000 ] - [ -0.0002854700000000, -0.0007462500000000, -0.0003603400000000 ] - [ -0.0003229900000000, -0.0008153200000000, -0.0000455200000000 ] - [ -0.0000341700000000, -0.0000282800000000, -0.0001754000000000 ] - [ -0.0002340700000000, -0.0003670800000000, 0.0000719500000000 ] - [ 0.0027772800000000, -0.0001870400000000, -0.0013554700000000 ] - [ 0.0003941900000000, -0.0012016600000000, -0.0002624700000000 ] - [ -0.0009243200000000, -0.0004148400000000, -0.0004854600000000 ] - [ -0.0001352600000000, -0.0008658000000000, 0.0002034800000000 ] - [ 0.0011013600000000, 0.0004888300000000, 0.0003382100000000 ] - [ 0.0000652000000000, -0.0004792300000000, -0.0007773000000000 ] - [ 0.0012719300000000, 0.0007366200000000, 0.0006445200000000 ] - [ 0.0003340600000000, -0.0039339300000000, -0.0000582800000000 ] - [ -0.0001410100000000, -0.0009258600000000, 0.0008771600000000 ]- atom: 44 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ -0.0026973600000000, 0.0032782700000000, 0.0060350100000000 ] - [ 0.0038597700000000, 0.0014134200000000, -0.0088120300000000 ] - [ -0.0016963400000000, -0.0009348500000000, -0.0024768300000000 ] - [ -0.0004778500000000, 0.0000933200000000, 0.0006179800000000 ] - [ 0.0002708100000000, -0.0003967500000000, 0.0006359200000000 ] - [ -0.0005138400000000, 0.0000030700000000, -0.0003672600000000 ] - [ 0.0007305100000000, -0.0001810100000000, -0.0008316600000000 ] - [ -0.0005802900000000, -0.0009110900000000, 0.0018504100000000 ] - [ 0.0025056200000000, 0.0135203300000000, -0.0008823400000000 ] - [ -0.0002942500000000, 0.0004326300000000, -0.0004564200000000 ] - [ 0.0006891700000000, 0.0013888100000000, 0.0003671600000000 ] - [ 0.0007671200000000, -0.0005135000000000, -0.0016158700000000 ] - [ -0.0322753000000000, 0.0511174300000000, 0.1300035800000000 ] - [ 0.0000533200000000, -0.0001144400000000, 0.0003790400000000 ] - [ -0.0022249800000000, -0.0087816300000000, 0.0052236200000000 ] - [ -0.0019452300000000, -0.0000234200000000, -0.0007058300000000 ] - [ -0.0001892600000000, 0.0000473200000000, -0.0002541000000000 ] - [ 0.0002872900000000, -0.0001337500000000, -0.0016346500000000 ] - [ -0.0009905000000000, -0.0011457200000000, 0.0013217300000000 ] - [ -0.0000978000000000, -0.0003970400000000, 0.0000613200000000 ] - [ 0.0000531300000000, -0.0001400100000000, 0.0000554500000000 ] - [ -0.0048392300000000, 0.0024029300000000, 0.0066598700000000 ] - [ -0.0001438200000000, 0.0002619100000000, -0.0001721400000000 ] - [ 0.0001059800000000, -0.0011326700000000, -0.0010761200000000 ] - [ -0.0003240800000000, 0.0006169100000000, -0.0004920100000000 ] - [ 0.0463895700000000, 0.0141954000000000, 0.1628502800000000 ] - [ 0.0014862600000000, 0.0015379100000000, 0.0018066200000000 ] - [ 0.0000657600000000, 0.0015489600000000, 0.0015436900000000 ] - [ 0.0110195200000000, 0.0008767400000000, 0.0000560500000000 ] - [ 0.0005744300000000, -0.0022813900000000, 0.0001467900000000 ] - [ -0.0000686800000000, 0.0001960300000000, -0.0000122200000000 ] - [ -0.0088852400000000, -0.0035402300000000, -0.0066816400000000 ] - [ 0.0036401700000000, -0.0046535400000000, -0.0072770800000000 ] - [ 0.0001393100000000, -0.0002658200000000, -0.0000008900000000 ] - [ -0.0015200500000000, -0.0001534700000000, 0.0008842600000000 ] - [ -0.0002957800000000, 0.0002252500000000, 0.0007813100000000 ] - [ -0.0003991700000000, -0.0005670600000000, 0.0002643000000000 ] - [ -0.0013413900000000, -0.0000794700000000, -0.0007690400000000 ] - [ -0.0021557900000000, 0.0014679600000000, 0.0001197700000000 ] - [ 0.0000361000000000, -0.0006581300000000, -0.0008248700000000 ] - [ 0.0138654300000000, 0.0000303600000000, 0.0237370900000000 ] - [ -0.0022025000000000, -0.0017085700000000, -0.0009411300000000 ] - [ 0.0012565800000000, 0.0192941900000000, 0.0148176000000000 ] - [ -0.0226064300000000, -0.0873530700000000, -0.3722780100000000 ] - [ -0.0011660100000000, -0.0020665000000000, 0.0049057600000000 ] - [ 0.0006509500000000, -0.0001504200000000, -0.0014305300000000 ] - [ 0.0000448300000000, 0.0005252100000000, -0.0005614600000000 ] - [ 0.0001541800000000, 0.0001633800000000, -0.0002258500000000 ] - [ 0.0146997700000000, -0.0014257800000000, 0.0001191400000000 ] - [ 0.0008582600000000, -0.0002589800000000, 0.0053041300000000 ] - [ -0.0009178800000000, 0.0032752600000000, 0.0002986200000000 ] - [ 0.0017358400000000, 0.0020593100000000, 0.0008471100000000 ] - [ -0.0000009200000000, 0.0000729900000000, -0.0002072700000000 ] - [ 0.0002745500000000, -0.0003041000000000, 0.0002159800000000 ] - [ -0.0000174000000000, -0.0012392900000000, 0.0008800900000000 ] - [ -0.0004194500000000, 0.0009876900000000, 0.0008743400000000 ] - [ -0.0000485000000000, -0.0001215600000000, 0.0003810300000000 ] - [ -0.0001483600000000, 0.0002250300000000, 0.0007268200000000 ] - [ -0.0146924500000000, -0.0014269900000000, 0.0146381900000000 ] - [ -0.0018023000000000, -0.0017613200000000, 0.0007831100000000 ] - [ -0.0023927600000000, -0.0120913500000000, 0.0196667300000000 ] - [ -0.0043521500000000, 0.0129115100000000, 0.0065528700000000 ] - [ -0.0005756200000000, -0.0003094200000000, -0.0033529500000000 ] - [ 0.0005919200000000, -0.0000686300000000, -0.0004929100000000 ] - [ -0.0003477500000000, 0.0000549400000000, -0.0006747800000000 ] - [ 0.0020675000000000, 0.0013965200000000, -0.0017160900000000 ] - [ -0.0017109500000000, -0.0002405900000000, -0.0001758300000000 ] - [ 0.0001989000000000, -0.0002633900000000, 0.0003827300000000 ] - [ 0.0032827900000000, -0.0000000800000000, -0.0005492600000000 ] - [ 0.0001738500000000, 0.0001647100000000, -0.0001569200000000 ] - [ 0.0005037400000000, -0.0004420400000000, 0.0002972000000000 ] - [ 0.0008623000000000, 0.0004378100000000, 0.0010371900000000 ] - [ -0.0003954800000000, -0.0003608000000000, -0.0000485800000000 ] - [ 0.0002394800000000, 0.0005266000000000, -0.0001586100000000 ] - [ 0.0000259000000000, 0.0000670000000000, 0.0002875800000000 ] - [ -0.0001026400000000, 0.0000764200000000, -0.0001446600000000 ] - [ 0.0002503900000000, 0.0000291000000000, 0.0003494500000000 ] - [ 0.0003708600000000, -0.0006883200000000, -0.0008862700000000 ] - [ 0.0003246000000000, 0.0003360200000000, -0.0004496600000000 ] - [ -0.0012335600000000, 0.0000902900000000, -0.0028823300000000 ] - [ 0.0002555100000000, -0.0002476700000000, -0.0007420000000000 ] - [ 0.0003471300000000, 0.0004333700000000, 0.0003487200000000 ] - [ 0.0003055200000000, -0.0004142100000000, -0.0000714800000000 ] - [ -0.0000817300000000, -0.0002477100000000, 0.0006248200000000 ] - [ 0.0031293700000000, -0.0006717600000000, 0.0000983700000000 ] - [ -0.0017031800000000, 0.0006107400000000, 0.0021028700000000 ] - [ 0.0006633000000000, -0.0001339000000000, 0.0005176800000000 ] - [ 0.0004755700000000, 0.0002642300000000, 0.0008980000000000 ] - [ 0.0005215000000000, -0.0001955400000000, 0.0010338900000000 ] - [ 0.0010620700000000, -0.0024113400000000, -0.0002720800000000 ] - [ -0.0001091200000000, -0.0001570200000000, 0.0006927600000000 ] - [ 0.0000962800000000, 0.0007616500000000, -0.0002923700000000 ] - [ -0.0001608200000000, -0.0002154600000000, -0.0000732600000000 ] - [ -0.0001290200000000, 0.0001906900000000, -0.0001394700000000 ] - [ -0.0001572800000000, -0.0003159100000000, -0.0002996100000000 ] - [ -0.0015273000000000, 0.0009246500000000, 0.0004403700000000 ] - [ 0.0004354500000000, -0.0003612900000000, -0.0004871100000000 ] - [ -0.0005461400000000, -0.0005216500000000, -0.0006140500000000 ] - [ 0.0002872100000000, 0.0006844800000000, 0.0000214800000000 ] - [ 0.0003619800000000, 0.0006079300000000, 0.0002111700000000 ] - [ -0.0004255500000000, 0.0006220600000000, -0.0004858500000000 ] - [ 0.0009142800000000, -0.0007898000000000, -0.0011119800000000 ] - [ -0.0002792900000000, 0.0027126400000000, 0.0010682300000000 ] - [ 0.0002471200000000, 0.0008080500000000, 0.0004401000000000 ]- atom: 44 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ 0.0031389300000000, -0.0034786700000000, -0.0059178800000000 ] - [ -0.0043285400000000, -0.0011774200000000, 0.0087227900000000 ] - [ 0.0021529500000000, 0.0011378000000000, 0.0025607800000000 ] - [ 0.0000259700000000, -0.0003003000000000, -0.0007109300000000 ] - [ 0.0001824200000000, 0.0001905700000000, -0.0005397800000000 ] - [ 0.0000610200000000, 0.0002042000000000, 0.0002727100000000 ] - [ -0.0002791100000000, 0.0003855600000000, 0.0009226300000000 ] - [ 0.0001264400000000, 0.0007086000000000, -0.0019448000000000 ] - [ -0.0020105900000000, -0.0132541900000000, 0.0008270800000000 ] - [ -0.0002124200000000, -0.0001100500000000, 0.0004847700000000 ] - [ -0.0004025900000000, -0.0008858100000000, 0.0002258600000000 ] - [ -0.0004867500000000, 0.0000148500000000, 0.0021846700000000 ] - [ 0.0308562600000000, -0.0475266300000000, -0.1222837100000000 ] - [ -0.0005557700000000, -0.0002116400000000, -0.0003589500000000 ] - [ 0.0019513500000000, 0.0092880100000000, -0.0058606000000000 ] - [ 0.0016585800000000, -0.0004695200000000, 0.0001199300000000 ] - [ 0.0006883600000000, 0.0002751400000000, 0.0002346000000000 ] - [ -0.0007798800000000, 0.0004479300000000, 0.0016576800000000 ] - [ 0.0012721400000000, 0.0016386300000000, -0.0007240900000000 ] - [ 0.0003849800000000, -0.0000992200000000, 0.0005249600000000 ] - [ 0.0004474500000000, -0.0001853400000000, -0.0000763100000000 ] - [ 0.0043009500000000, -0.0027158300000000, -0.0066225500000000 ] - [ -0.0001394700000000, 0.0002343500000000, -0.0004159500000000 ] - [ -0.0003925000000000, 0.0006350200000000, 0.0004926000000000 ] - [ 0.0007815000000000, -0.0002605900000000, 0.0003535400000000 ] - [ -0.0499325400000000, -0.0156390500000000, -0.1714680200000000 ] - [ -0.0015208600000000, -0.0006581500000000, -0.0025774500000000 ] - [ -0.0000309300000000, -0.0006866600000000, -0.0007569900000000 ] - [ -0.0114237800000000, -0.0012277800000000, 0.0001037800000000 ] - [ -0.0005287700000000, 0.0014218100000000, 0.0006130600000000 ] - [ -0.0003789400000000, 0.0001578800000000, 0.0001398600000000 ] - [ 0.0088048700000000, 0.0026662000000000, 0.0059259000000000 ] - [ -0.0032042600000000, 0.0050082200000000, 0.0071594800000000 ] - [ 0.0003059100000000, -0.0000872700000000, -0.0001362500000000 ] - [ 0.0014694100000000, 0.0010190700000000, -0.0016479700000000 ] - [ 0.0003365500000000, 0.0006409300000000, -0.0000200000000000 ] - [ -0.0000450400000000, 0.0002117600000000, -0.0001279200000000 ] - [ 0.0013764100000000, -0.0007835600000000, 0.0015239100000000 ] - [ 0.0017157500000000, -0.0011058500000000, 0.0000045800000000 ] - [ -0.0000755000000000, -0.0002078200000000, 0.0000678100000000 ] - [ -0.0146699800000000, -0.0008387100000000, -0.0237078900000000 ] - [ 0.0012235800000000, 0.0025281800000000, 0.0006872400000000 ] - [ -0.0012863900000000, -0.0195477000000000, -0.0144691500000000 ] - [ 0.0282519800000000, 0.0846895800000000, 0.3730487800000000 ] - [ 0.0008478800000000, 0.0019995800000000, -0.0050527700000000 ] - [ -0.0001662800000000, -0.0006335400000000, 0.0013955800000000 ] - [ -0.0000488000000000, -0.0001009300000000, 0.0000345200000000 ] - [ 0.0001704200000000, -0.0000768900000000, 0.0003594300000000 ] - [ -0.0141904700000000, 0.0009289300000000, -0.0015236900000000 ] - [ -0.0003540000000000, 0.0010365000000000, -0.0053085800000000 ] - [ 0.0009154800000000, -0.0037129400000000, -0.0008206700000000 ] - [ -0.0017161800000000, -0.0024657800000000, -0.0003265300000000 ] - [ 0.0009872800000000, -0.0008901800000000, 0.0004760100000000 ] - [ 0.0002858600000000, -0.0003250500000000, -0.0000019700000000 ] - [ 0.0002996000000000, 0.0005354700000000, 0.0004302500000000 ] - [ -0.0000672400000000, -0.0002091800000000, -0.0008460700000000 ] - [ 0.0003777100000000, 0.0000318900000000, -0.0002448200000000 ] - [ -0.0004503400000000, 0.0002705500000000, 0.0007203000000000 ] - [ 0.0139687000000000, 0.0009280700000000, -0.0130875600000000 ] - [ 0.0017900000000000, 0.0018278100000000, -0.0013456300000000 ] - [ 0.0018763600000000, 0.0116490100000000, -0.0202569500000000 ] - [ 0.0038026700000000, -0.0122517100000000, -0.0068164100000000 ] - [ 0.0000927100000000, -0.0004438100000000, 0.0033889800000000 ] - [ -0.0000017800000000, 0.0005698400000000, -0.0009629400000000 ] - [ 0.0003448400000000, -0.0001314600000000, 0.0001273500000000 ] - [ -0.0023498900000000, -0.0020944000000000, 0.0004063700000000 ] - [ 0.0017067700000000, 0.0006578800000000, 0.0007183200000000 ] - [ 0.0007906000000000, 0.0010781200000000, -0.0001296000000000 ] - [ -0.0035412100000000, 0.0006902800000000, -0.0007768800000000 ] - [ 0.0003843700000000, 0.0004693400000000, 0.0003755700000000 ] - [ -0.0005044400000000, 0.0003623400000000, 0.0002635300000000 ] - [ -0.0005806700000000, 0.0002599600000000, 0.0002841300000000 ] - [ -0.0005895300000000, -0.0004559900000000, -0.0002164200000000 ] - [ -0.0012253400000000, 0.0002881400000000, -0.0001079600000000 ] - [ -0.0000250800000000, 0.0000063700000000, 0.0002736900000000 ] - [ -0.0002219100000000, 0.0000105700000000, 0.0000127500000000 ] - [ -0.0005763300000000, -0.0001160400000000, -0.0004833900000000 ] - [ 0.0001157900000000, -0.0000922700000000, 0.0008522900000000 ] - [ -0.0003311800000000, 0.0000852600000000, -0.0000747100000000 ] - [ 0.0015558700000000, -0.0000045400000000, 0.0029995700000000 ] - [ 0.0003403300000000, -0.0002463000000000, -0.0007025000000000 ] - [ 0.0001393500000000, 0.0003466200000000, -0.0003816400000000 ] - [ -0.0003111300000000, -0.0000081200000000, -0.0004514000000000 ] - [ 0.0000871900000000, -0.0001746700000000, -0.0001030200000000 ] - [ -0.0021396600000000, -0.0001454000000000, 0.0001669800000000 ] - [ 0.0022455200000000, -0.0012361700000000, -0.0018851400000000 ] - [ -0.0003847600000000, -0.0005617100000000, 0.0007990800000000 ] - [ -0.0009626800000000, 0.0005158300000000, -0.0008619700000000 ] - [ -0.0001994300000000, 0.0001116800000000, -0.0008951600000000 ] - [ -0.0016670800000000, 0.0029129700000000, 0.0017333900000000 ] - [ -0.0004891500000000, -0.0003388500000000, 0.0007525200000000 ] - [ -0.0000959000000000, -0.0006825300000000, -0.0002710500000000 ] - [ -0.0003985600000000, -0.0004117400000000, -0.0001391800000000 ] - [ -0.0004327100000000, 0.0004386700000000, -0.0000733700000000 ] - [ -0.0003310400000000, -0.0004644800000000, 0.0003308600000000 ] - [ 0.0021211000000000, -0.0004265400000000, -0.0018878300000000 ] - [ -0.0004379100000000, 0.0002842200000000, -0.0000731200000000 ] - [ 0.0002694500000000, -0.0001772900000000, -0.0007003100000000 ] - [ -0.0002817600000000, -0.0002641200000000, 0.0005020000000000 ] - [ 0.0006202700000000, 0.0002091400000000, 0.0000524600000000 ] - [ 0.0001479200000000, 0.0000747200000000, -0.0008336700000000 ] - [ -0.0003509700000000, 0.0014137400000000, 0.0013253000000000 ] - [ 0.0002821200000000, -0.0027842100000000, -0.0005103300000000 ] - [ 0.0000280800000000, -0.0001131700000000, 0.0008802100000000 ]- atom: 46 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ 0.0014351400000000, -0.0000530500000000, -0.0001099500000000 ] - [ 0.0002665300000000, -0.0000319000000000, 0.0001018700000000 ] - [ -0.0005632800000000, 0.0003218900000000, -0.0001089100000000 ] - [ -0.0008577000000000, 0.0005667400000000, 0.0000570800000000 ] - [ -0.0019044500000000, -0.0006974500000000, -0.0000021600000000 ] - [ -0.0019011200000000, -0.0016939000000000, -0.0013165600000000 ] - [ 0.0034345900000000, 0.0001253700000000, 0.0003959600000000 ] - [ 0.0008537000000000, 0.0031417500000000, -0.0003690000000000 ] - [ -0.0025716300000000, -0.0018448400000000, -0.0017602000000000 ] - [ 0.0004362100000000, 0.0002334800000000, 0.0001920700000000 ] - [ -0.0004350500000000, 0.0002969700000000, 0.0001995300000000 ] - [ -0.0002008000000000, 0.0013790500000000, 0.0015737300000000 ] - [ -0.0007351400000000, -0.0034844700000000, 0.0009248900000000 ] - [ 0.0017141000000000, 0.0000324000000000, 0.0001129300000000 ] - [ -0.0005739200000000, 0.0004277400000000, -0.0001870400000000 ] - [ 0.0006000100000000, 0.0019289700000000, -0.0012025700000000 ] - [ 0.0000335700000000, -0.0001745700000000, -0.0001406400000000 ] - [ -0.0029478800000000, 0.0002327300000000, -0.0008137100000000 ] - [ 0.0327903400000000, 0.0020821400000000, 0.0409124100000000 ] - [ -0.0015816300000000, -0.0000723300000000, -0.0001016200000000 ] - [ -0.0000788900000000, -0.0007226700000000, -0.0002811200000000 ] - [ -0.0016528100000000, -0.0003907000000000, -0.0001936900000000 ] - [ -0.0049142000000000, -0.0003759900000000, 0.0008681700000000 ] - [ -0.0011711500000000, 0.0010459500000000, 0.0001822300000000 ] - [ 0.0006172200000000, 0.0006001100000000, -0.0002180300000000 ] - [ -0.0007144500000000, -0.0011383900000000, -0.0006235900000000 ] - [ 0.0318352400000000, -0.0155309300000000, -0.0311386400000000 ] - [ 0.0002940100000000, 0.0014650800000000, 0.0005728000000000 ] - [ -0.0017151400000000, -0.0002346000000000, -0.0000725100000000 ] - [ 0.0004787100000000, 0.0006574000000000, -0.0003832000000000 ] - [ 0.0003613500000000, 0.0006938700000000, 0.0002783900000000 ] - [ 0.0026389900000000, -0.0015521400000000, 0.0007035600000000 ] - [ -0.0026873800000000, 0.0008057000000000, 0.0015122200000000 ] - [ 0.0005996100000000, -0.0020004800000000, -0.0000011600000000 ] - [ -0.0008186100000000, 0.0006644800000000, -0.0004680900000000 ] - [ -0.0089017300000000, 0.0039594300000000, 0.0016817500000000 ] - [ 0.0019076500000000, -0.0012493200000000, 0.0004225700000000 ] - [ -0.0008649200000000, 0.0011999300000000, 0.0000143900000000 ] - [ -0.0031058000000000, 0.0000157900000000, -0.0006318800000000 ] - [ -0.0012991400000000, -0.0004851600000000, -0.0006319400000000 ] - [ -0.0015307900000000, 0.0004766100000000, -0.0011501700000000 ] - [ -0.0008943500000000, 0.0017298100000000, 0.0139311900000000 ] - [ 0.0000397000000000, 0.0003694000000000, 0.0004137300000000 ] - [ 0.0000959200000000, 0.0012427300000000, 0.0003995200000000 ] - [ 0.0003449900000000, -0.0001544800000000, 0.0006482800000000 ] - [ -0.0619195000000000, 0.0133858900000000, -0.0201474400000000 ] - [ 0.0001101400000000, -0.0009910000000000, -0.0005905400000000 ] - [ -0.0017272400000000, -0.0003983900000000, -0.0006354500000000 ] - [ 0.0012438100000000, -0.0001423300000000, -0.0006396400000000 ] - [ -0.0003484900000000, 0.0003876900000000, -0.0010088400000000 ] - [ 0.0000018700000000, -0.0007922400000000, -0.0002635800000000 ] - [ -0.0036844600000000, 0.0007421700000000, -0.0027394100000000 ] - [ -0.0008001300000000, -0.0015040400000000, 0.0007329600000000 ] - [ -0.0001828300000000, -0.0002520800000000, 0.0000567600000000 ] - [ 0.0004752000000000, -0.0006010900000000, 0.0005849200000000 ] - [ -0.0004224800000000, 0.0001645700000000, 0.0000438700000000 ] - [ -0.0001855900000000, -0.0001479300000000, -0.0001784400000000 ] - [ -0.0004995900000000, 0.0001864800000000, 0.0006917900000000 ] - [ 0.0006039800000000, 0.0005119800000000, 0.0004507300000000 ] - [ 0.0004356800000000, 0.0000489100000000, -0.0003145700000000 ] - [ 0.0001169900000000, 0.0008672200000000, 0.0000299500000000 ] - [ 0.0028088000000000, 0.0013719600000000, -0.0017690200000000 ] - [ -0.0003503100000000, -0.0006047800000000, -0.0000198700000000 ] - [ -0.0002114700000000, 0.0000825000000000, -0.0007133700000000 ] - [ -0.0002121800000000, -0.0008699700000000, -0.0003467100000000 ] - [ 0.0003907700000000, -0.0004044200000000, -0.0006445100000000 ] - [ -0.0037853300000000, -0.0024924600000000, -0.0021491200000000 ] - [ -0.0000381200000000, 0.0002343800000000, -0.0000719600000000 ] - [ -0.0016729100000000, -0.0001726800000000, -0.0001778400000000 ] - [ -0.0002175600000000, -0.0000117600000000, 0.0001806400000000 ] - [ -0.0001045300000000, -0.0008365800000000, 0.0003458400000000 ] - [ 0.0000708500000000, -0.0003497000000000, 0.0005486700000000 ] - [ 0.0002945000000000, -0.0000175300000000, 0.0000960500000000 ] - [ -0.0000179600000000, 0.0003161200000000, 0.0000166600000000 ] - [ 0.0006316400000000, 0.0015472700000000, 0.0000974200000000 ] - [ 0.0000218600000000, 0.0006033000000000, 0.0000974600000000 ] - [ -0.0000985000000000, -0.0000875100000000, 0.0000504600000000 ] - [ 0.0006047000000000, -0.0004951300000000, 0.0000782600000000 ] - [ 0.0008726100000000, -0.0019780300000000, -0.0000038900000000 ] - [ 0.0008714900000000, 0.0000527500000000, 0.0002936700000000 ] - [ -0.0007728200000000, 0.0004930100000000, -0.0008290900000000 ] - [ 0.0011480900000000, 0.0005815000000000, 0.0004264500000000 ] - [ 0.0011079400000000, -0.0012282300000000, -0.0004758300000000 ] - [ 0.0003527000000000, -0.0002140100000000, 0.0002771400000000 ] - [ 0.0014966300000000, -0.0007158400000000, 0.0005445200000000 ] - [ 0.0011094000000000, -0.0004658800000000, 0.0001933600000000 ] - [ 0.0111265200000000, -0.0002859900000000, 0.0112162000000000 ] - [ 0.0000011300000000, -0.0002865700000000, 0.0003654100000000 ] - [ 0.0014322500000000, -0.0000335400000000, 0.0010447900000000 ] - [ 0.0020965000000000, 0.0006622000000000, 0.0015788300000000 ] - [ -0.0011242100000000, 0.0005296100000000, 0.0007524000000000 ] - [ -0.0043811300000000, 0.0000551900000000, -0.0007127100000000 ] - [ -0.0002090800000000, 0.0002991200000000, -0.0001810000000000 ] - [ -0.0002652500000000, 0.0003640700000000, -0.0000844000000000 ] - [ 0.0022006000000000, -0.0002472700000000, -0.0006190500000000 ] - [ 0.0029424800000000, 0.0003427600000000, -0.0008890500000000 ] - [ 0.0011362300000000, -0.0001223700000000, -0.0002176600000000 ] - [ 0.0016647900000000, -0.0003693900000000, -0.0103204500000000 ] - [ 0.0005657500000000, 0.0000246000000000, 0.0001998900000000 ] - [ 0.0041191200000000, 0.0005253400000000, 0.0011296200000000 ] - [ 0.0009982900000000, 0.0000852200000000, -0.0006576000000000 ] - [ 0.0013605500000000, 0.0006016600000000, 0.0000888100000000 ] - [ 0.0014527200000000, -0.0008119100000000, -0.0011874200000000 ] - [ 0.0012094600000000, -0.0009449800000000, 0.0021820300000000 ]- atom: 46 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ -0.0009894700000000, -0.0001631200000000, 0.0002073100000000 ] - [ -0.0007267900000000, 0.0002350700000000, -0.0001982300000000 ] - [ 0.0010182100000000, -0.0001149400000000, 0.0002021700000000 ] - [ 0.0004071000000000, -0.0007732500000000, -0.0001488400000000 ] - [ 0.0023578800000000, 0.0004876600000000, 0.0000975200000000 ] - [ 0.0014505900000000, 0.0018965300000000, 0.0012183000000000 ] - [ -0.0029905400000000, 0.0000929000000000, -0.0003000500000000 ] - [ -0.0015190900000000, -0.0031851100000000, 0.0002184900000000 ] - [ 0.0030370100000000, 0.0021601800000000, 0.0017299300000000 ] - [ -0.0009374700000000, 0.0000897100000000, -0.0001721500000000 ] - [ 0.0007191900000000, 0.0001991200000000, 0.0003862000000000 ] - [ 0.0005114100000000, -0.0018960000000000, -0.0010050000000000 ] - [ 0.0012303900000000, 0.0031808800000000, -0.0009543300000000 ] - [ -0.0022187100000000, -0.0003556700000000, -0.0000971300000000 ] - [ 0.0002871100000000, 0.0000656700000000, -0.0004005000000000 ] - [ -0.0008713200000000, -0.0024189500000000, 0.0006123300000000 ] - [ 0.0004688800000000, 0.0004949300000000, 0.0001185900000000 ] - [ 0.0024470500000000, 0.0000925400000000, 0.0008336200000000 ] - [ -0.0329391300000000, -0.0015113300000000, -0.0398084600000000 ] - [ 0.0018722500000000, -0.0004270200000000, 0.0006900600000000 ] - [ 0.0005816100000000, 0.0003984300000000, 0.0002581800000000 ] - [ 0.0011539700000000, 0.0000724300000000, 0.0002183100000000 ] - [ 0.0046446500000000, 0.0008769600000000, -0.0014330900000000 ] - [ 0.0008869600000000, -0.0015484200000000, -0.0007737100000000 ] - [ -0.0001692700000000, -0.0002477300000000, 0.0000841100000000 ] - [ 0.0011552600000000, 0.0007830500000000, 0.0004946400000000 ] - [ -0.0324198200000000, 0.0165912500000000, 0.0307133800000000 ] - [ -0.0002549400000000, -0.0006064000000000, 0.0001878600000000 ] - [ 0.0012670000000000, -0.0001180200000000, 0.0002032500000000 ] - [ -0.0004475000000000, -0.0015319900000000, 0.0011493300000000 ] - [ -0.0008065200000000, -0.0003519300000000, -0.0001440200000000 ] - [ -0.0026900400000000, 0.0006552100000000, -0.0014680700000000 ] - [ 0.0031338700000000, -0.0004475200000000, -0.0016670300000000 ] - [ -0.0001475800000000, 0.0016452900000000, -0.0001321700000000 ] - [ 0.0007763000000000, 0.0001986600000000, -0.0002920000000000 ] - [ 0.0089086800000000, -0.0030779600000000, -0.0009316300000000 ] - [ -0.0023409900000000, 0.0009158500000000, -0.0002931500000000 ] - [ 0.0009177700000000, -0.0020640800000000, 0.0007429600000000 ] - [ 0.0026635000000000, 0.0003416000000000, 0.0007688900000000 ] - [ 0.0012585800000000, -0.0003863000000000, -0.0001265200000000 ] - [ 0.0005579400000000, -0.0012933900000000, 0.0008934200000000 ] - [ -0.0000427700000000, -0.0008945700000000, -0.0142536900000000 ] - [ -0.0000376800000000, -0.0002909900000000, 0.0001467100000000 ] - [ -0.0004194700000000, -0.0011623700000000, -0.0005375200000000 ] - [ -0.0006631700000000, 0.0000671500000000, -0.0007671200000000 ] - [ 0.0636191400000000, -0.0146295300000000, 0.0193679900000000 ] - [ -0.0001169300000000, 0.0014228900000000, 0.0000716000000000 ] - [ 0.0020559600000000, 0.0004752500000000, 0.0007737000000000 ] - [ -0.0006412900000000, -0.0003545200000000, -0.0008068600000000 ] - [ 0.0008370700000000, 0.0004012600000000, 0.0009819400000000 ] - [ -0.0000068500000000, 0.0003730800000000, -0.0002616700000000 ] - [ 0.0036958900000000, -0.0011562100000000, 0.0032371500000000 ] - [ 0.0017916700000000, 0.0006886000000000, -0.0004716600000000 ] - [ 0.0007436500000000, -0.0003838500000000, 0.0001539800000000 ] - [ -0.0001964300000000, -0.0000941700000000, 0.0007329700000000 ] - [ -0.0000646800000000, 0.0006165700000000, -0.0000109800000000 ] - [ 0.0005101700000000, 0.0000635900000000, 0.0003156700000000 ] - [ -0.0001060000000000, 0.0003111600000000, 0.0007538100000000 ] - [ -0.0011997800000000, -0.0010110100000000, 0.0009946100000000 ] - [ -0.0004375800000000, 0.0000251700000000, -0.0002466700000000 ] - [ -0.0006726900000000, -0.0014964800000000, -0.0002398000000000 ] - [ -0.0033908000000000, -0.0007474100000000, 0.0015723000000000 ] - [ -0.0001370400000000, -0.0001740200000000, 0.0000534400000000 ] - [ 0.0008057500000000, 0.0004133400000000, -0.0007312500000000 ] - [ 0.0002085700000000, 0.0008089700000000, -0.0002141300000000 ] - [ -0.0006668400000000, -0.0002908500000000, -0.0006721100000000 ] - [ 0.0037479600000000, 0.0029470000000000, 0.0027150800000000 ] - [ 0.0010239700000000, 0.0005841700000000, 0.0003372300000000 ] - [ 0.0013853500000000, 0.0008758300000000, -0.0011379200000000 ] - [ 0.0007787900000000, 0.0006475800000000, 0.0000307000000000 ] - [ 0.0001024600000000, 0.0007624800000000, 0.0002147000000000 ] - [ 0.0001936300000000, 0.0010476800000000, 0.0007685900000000 ] - [ -0.0012788900000000, -0.0007992400000000, -0.0003600400000000 ] - [ -0.0009691400000000, 0.0005014600000000, -0.0002839000000000 ] - [ -0.0006356000000000, -0.0014723300000000, 0.0004620600000000 ] - [ -0.0003482400000000, -0.0005153400000000, -0.0002328500000000 ] - [ -0.0002276600000000, 0.0000014600000000, -0.0001828500000000 ] - [ -0.0001185500000000, -0.0002841700000000, -0.0001098600000000 ] - [ -0.0008804300000000, 0.0023925800000000, -0.0005168400000000 ] - [ -0.0005479800000000, 0.0000319700000000, -0.0001612000000000 ] - [ 0.0013680700000000, -0.0009893300000000, -0.0006173600000000 ] - [ -0.0006606100000000, 0.0002018500000000, -0.0004638500000000 ] - [ -0.0011201300000000, 0.0008033800000000, -0.0000488500000000 ] - [ -0.0003468400000000, -0.0002078800000000, 0.0002456400000000 ] - [ -0.0005181800000000, -0.0001026100000000, -0.0002805600000000 ] - [ -0.0005493800000000, -0.0001663000000000, 0.0000198600000000 ] - [ -0.0107633200000000, -0.0004015900000000, -0.0097639900000000 ] - [ -0.0004942000000000, 0.0010660700000000, -0.0003307900000000 ] - [ -0.0011087000000000, -0.0000539700000000, -0.0009131000000000 ] - [ -0.0026895100000000, -0.0001725100000000, -0.0001407300000000 ] - [ 0.0005160700000000, -0.0010260700000000, 0.0006940700000000 ] - [ 0.0043815700000000, 0.0000006700000000, 0.0001248000000000 ] - [ -0.0003538600000000, -0.0009281500000000, -0.0000310200000000 ] - [ -0.0002963400000000, 0.0002658000000000, -0.0001300100000000 ] - [ -0.0026829200000000, -0.0005355900000000, 0.0006456800000000 ] - [ -0.0023440100000000, 0.0001545600000000, -0.0005531800000000 ] - [ -0.0011392000000000, 0.0000472100000000, -0.0003461000000000 ] - [ -0.0019665100000000, -0.0003317000000000, 0.0089171500000000 ] - [ -0.0005615300000000, 0.0003992800000000, 0.0003242900000000 ] - [ -0.0031321100000000, 0.0002915200000000, -0.0008651500000000 ] - [ -0.0012797300000000, 0.0006151300000000, -0.0006574900000000 ] - [ -0.0008020700000000, 0.0000237200000000, 0.0001217100000000 ] - [ -0.0014588600000000, 0.0007360300000000, 0.0017617500000000 ] - [ -0.0009352400000000, 0.0016534800000000, -0.0008808600000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006842300000000, -0.0034429300000000, 0.0007683000000000 ] - [ -0.0009646300000000, -0.0011930100000000, -0.0002497400000000 ] - [ 0.0004020200000000, -0.0004495000000000, 0.0000176100000000 ] - [ 0.0003260700000000, -0.0009097400000000, 0.0001548800000000 ] - [ 0.0003357800000000, 0.0004032800000000, 0.0000524800000000 ] - [ -0.0008401300000000, 0.0009236500000000, -0.0004440700000000 ] - [ 0.0011347200000000, 0.0022261700000000, -0.0012903700000000 ] - [ 0.0020122500000000, 0.0023479600000000, 0.0012459200000000 ] - [ -0.0014390900000000, 0.0009686000000000, -0.0007671700000000 ] - [ -0.0000786600000000, -0.0022052600000000, -0.0002679100000000 ] - [ 0.0001946400000000, -0.0003433100000000, 0.0003740300000000 ] - [ 0.0048267100000000, -0.0044674300000000, -0.0039031700000000 ] - [ -0.0022344400000000, 0.0003399100000000, 0.0004035600000000 ] - [ -0.0011367000000000, -0.0032256300000000, 0.0027046900000000 ] - [ -0.0001006800000000, -0.0009752200000000, -0.0004214700000000 ] - [ 0.0020274000000000, -0.0009401800000000, 0.0001579100000000 ] - [ 0.0003412200000000, -0.0007604200000000, -0.0001565300000000 ] - [ -0.0001448300000000, 0.0007077200000000, 0.0000707300000000 ] - [ 0.0036033300000000, 0.0190424400000000, 0.0130900000000000 ] - [ 0.0011333900000000, -0.0002531100000000, 0.0002961700000000 ] - [ -0.0011099300000000, -0.0012917200000000, 0.0003573500000000 ] - [ -0.0001824700000000, 0.0003960500000000, 0.0002011500000000 ] - [ 0.0009216200000000, 0.0018133800000000, 0.0000688300000000 ] - [ 0.0005169000000000, -0.0006770200000000, -0.0003943900000000 ] - [ 0.0001946200000000, -0.0014678100000000, -0.0001267400000000 ] - [ -0.0009324300000000, -0.0006975900000000, -0.0010561700000000 ] - [ -0.0163374400000000, 0.0518909100000000, 0.0609624300000000 ] - [ -0.0000000600000000, -0.0013027700000000, 0.0004062800000000 ] - [ -0.0006068200000000, -0.0003309800000000, 0.0001958500000000 ] - [ 0.0005809200000000, -0.0017927800000000, 0.0013090000000000 ] - [ -0.0001017000000000, -0.0029782900000000, -0.0002693100000000 ] - [ -0.0010748800000000, -0.0013780800000000, 0.0014811700000000 ] - [ 0.0004942200000000, 0.0025972800000000, -0.0005228400000000 ] - [ -0.0011945200000000, 0.0000749500000000, 0.0003160600000000 ] - [ 0.0001176700000000, -0.0002844200000000, -0.0003483400000000 ] - [ 0.0007679000000000, 0.0027191400000000, 0.0012040600000000 ] - [ -0.0026319200000000, -0.0067377000000000, -0.0025454100000000 ] - [ 0.0015169100000000, 0.0005698100000000, 0.0001808500000000 ] - [ 0.0001631800000000, 0.0010808400000000, 0.0001546400000000 ] - [ -0.0000252300000000, -0.0009587500000000, -0.0004420700000000 ] - [ 0.0008079400000000, 0.0001534300000000, -0.0004022800000000 ] - [ 0.0011939400000000, -0.0064926500000000, 0.0012624500000000 ] - [ 0.0002931100000000, 0.0008342600000000, 0.0004068000000000 ] - [ 0.0010810700000000, 0.0004983000000000, 0.0004200600000000 ] - [ 0.0000221900000000, -0.0008810700000000, 0.0006344000000000 ] - [ 0.0141835900000000, -0.0690748200000000, -0.0970205000000000 ] - [ -0.0003390800000000, 0.0013597500000000, -0.0000931200000000 ] - [ 0.0007137500000000, 0.0047632700000000, 0.0001142200000000 ] - [ 0.0007296500000000, -0.0002800800000000, -0.0005900400000000 ] - [ 0.0002547300000000, 0.0010301700000000, 0.0017015500000000 ] - [ -0.0001998700000000, 0.0009522300000000, -0.0002188000000000 ] - [ 0.0003713100000000, -0.0037141500000000, -0.0035929100000000 ] - [ 0.0001886300000000, 0.0006062800000000, -0.0011998200000000 ] - [ -0.0002138500000000, 0.0021965000000000, 0.0011330600000000 ] - [ 0.0000440100000000, 0.0002412100000000, 0.0008146700000000 ] - [ -0.0004696600000000, 0.0005029400000000, -0.0002610200000000 ] - [ 0.0000940900000000, 0.0011605900000000, 0.0006625700000000 ] - [ -0.0006928600000000, 0.0011257800000000, 0.0008721500000000 ] - [ 0.0003228200000000, -0.0002542500000000, 0.0006233900000000 ] - [ 0.0000064800000000, 0.0004160900000000, -0.0002750300000000 ] - [ 0.0003874000000000, -0.0007043200000000, 0.0002492400000000 ] - [ 0.0004907500000000, -0.0015744900000000, -0.0003429400000000 ] - [ -0.0000285900000000, 0.0003992400000000, -0.0000908700000000 ] - [ 0.0004254100000000, 0.0014170300000000, -0.0009109700000000 ] - [ -0.0005642800000000, 0.0039040500000000, 0.0002317500000000 ] - [ -0.0001393800000000, 0.0000597900000000, -0.0007008500000000 ] - [ -0.0056630300000000, 0.0116049400000000, 0.0143154200000000 ] - [ 0.0005657800000000, 0.0015536200000000, 0.0000782300000000 ] - [ -0.0009913000000000, 0.0015616300000000, -0.0019413800000000 ] - [ 0.0007686200000000, 0.0025477900000000, -0.0005781700000000 ] - [ -0.0003638900000000, 0.0009877500000000, 0.0002144400000000 ] - [ -0.0022184300000000, 0.0005906700000000, 0.0012100000000000 ] - [ -0.0000452600000000, -0.0003385000000000, -0.0000349400000000 ] - [ -0.0006185800000000, 0.0008101600000000, -0.0001458100000000 ] - [ -0.0000004100000000, -0.0009040300000000, 0.0003731400000000 ] - [ 0.0003912300000000, 0.0001251500000000, -0.0002636000000000 ] - [ -0.0001511000000000, 0.0004587200000000, -0.0001095200000000 ] - [ 0.0001388100000000, -0.0000742400000000, -0.0000037000000000 ] - [ -0.0009531800000000, -0.0006067400000000, -0.0006402900000000 ] - [ 0.0001725200000000, 0.0000172800000000, -0.0000051700000000 ] - [ 0.0013927000000000, 0.0001348600000000, -0.0014083800000000 ] - [ 0.0000519700000000, 0.0004289800000000, -0.0000930900000000 ] - [ -0.0002745100000000, -0.0010490100000000, -0.0003075700000000 ] - [ 0.0000391700000000, 0.0002726600000000, 0.0002047700000000 ] - [ -0.0000873200000000, -0.0004628400000000, -0.0000755300000000 ] - [ 0.0003164900000000, -0.0005684200000000, 0.0000647100000000 ] - [ 0.0012685300000000, -0.0053472300000000, 0.0007275200000000 ] - [ -0.0009196300000000, 0.0004026800000000, -0.0000905200000000 ] - [ 0.0001209800000000, -0.0003787400000000, -0.0000691900000000 ] - [ -0.0002272700000000, -0.0008222300000000, 0.0000713700000000 ] - [ 0.0018325000000000, 0.0007746400000000, 0.0009515600000000 ] - [ 0.0006730300000000, 0.0058103700000000, 0.0120289500000000 ] - [ 0.0000431000000000, 0.0001488700000000, -0.0000964900000000 ] - [ -0.0001943800000000, 0.0013557500000000, -0.0000385500000000 ] - [ -0.0003928500000000, -0.0012194800000000, -0.0002106400000000 ] - [ 0.0001863700000000, -0.0002895500000000, -0.0006316600000000 ] - [ -0.0002909200000000, -0.0004726400000000, -0.0003939900000000 ] - [ -0.0012673900000000, -0.0059045500000000, -0.0003795600000000 ] - [ -0.0002157300000000, 0.0006161800000000, 0.0003353500000000 ] - [ 0.0004166400000000, -0.0000424500000000, -0.0000443100000000 ] - [ -0.0004797000000000, 0.0004856700000000, -0.0006587800000000 ] - [ 0.0001320300000000, -0.0002482700000000, 0.0001738000000000 ] - [ -0.0011915900000000, -0.0009051800000000, 0.0014933000000000 ] - [ -0.0007180300000000, 0.0012621700000000, -0.0004171500000000 ]- atom: 46 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011408400000000, 0.0032468000000000, -0.0006816500000000 ] - [ 0.0005127800000000, 0.0013978200000000, 0.0001570900000000 ] - [ 0.0000531400000000, 0.0006547900000000, 0.0000752200000000 ] - [ -0.0007826400000000, 0.0007008800000000, -0.0002490400000000 ] - [ 0.0001235000000000, -0.0006045300000000, 0.0000397200000000 ] - [ 0.0003939300000000, -0.0007030900000000, 0.0003565300000000 ] - [ -0.0006882400000000, -0.0020001700000000, 0.0013861900000000 ] - [ -0.0025962700000000, -0.0024599400000000, -0.0013751700000000 ] - [ 0.0019124200000000, -0.0006613100000000, 0.0007405000000000 ] - [ -0.0004234200000000, 0.0025294600000000, 0.0002888000000000 ] - [ 0.0000941800000000, 0.0008399500000000, 0.0002128800000000 ] - [ -0.0045600700000000, 0.0039780800000000, 0.0045155100000000 ] - [ 0.0027421200000000, -0.0006690000000000, -0.0004331400000000 ] - [ 0.0006311900000000, 0.0028947400000000, -0.0026691500000000 ] - [ -0.0001790400000000, 0.0014711000000000, -0.0001644000000000 ] - [ -0.0023193200000000, 0.0004350400000000, -0.0007468700000000 ] - [ 0.0001553200000000, 0.0010843200000000, 0.0001347800000000 ] - [ -0.0003476000000000, -0.0003885800000000, -0.0000450200000000 ] - [ -0.0035860900000000, -0.0187215300000000, -0.0131108300000000 ] - [ -0.0008423000000000, -0.0002423700000000, 0.0002924300000000 ] - [ 0.0016054200000000, 0.0009718200000000, -0.0003800700000000 ] - [ -0.0003144600000000, -0.0007210000000000, -0.0001792600000000 ] - [ -0.0011813500000000, -0.0013115300000000, -0.0006524600000000 ] - [ -0.0007970000000000, 0.0001810800000000, -0.0001953400000000 ] - [ 0.0002467000000000, 0.0018233600000000, -0.0000085300000000 ] - [ 0.0013856500000000, 0.0003417200000000, 0.0009284600000000 ] - [ 0.0165888400000000, -0.0507429400000000, -0.0630570700000000 ] - [ 0.0000525300000000, 0.0021709200000000, 0.0003562500000000 ] - [ 0.0001643200000000, -0.0000277700000000, -0.0000648200000000 ] - [ -0.0005365400000000, 0.0009258400000000, -0.0005425800000000 ] - [ -0.0003504000000000, 0.0033386300000000, 0.0004068900000000 ] - [ 0.0010300900000000, 0.0004541200000000, -0.0022566500000000 ] - [ -0.0000504000000000, -0.0022341600000000, 0.0003831800000000 ] - [ 0.0016312600000000, -0.0004175900000000, -0.0004474500000000 ] - [ -0.0001617700000000, 0.0011519500000000, -0.0004160100000000 ] - [ -0.0006915100000000, -0.0018852700000000, -0.0004702800000000 ] - [ 0.0021838600000000, 0.0063961100000000, 0.0026406000000000 ] - [ -0.0014802600000000, -0.0014521800000000, 0.0005832600000000 ] - [ -0.0006080600000000, -0.0007200000000000, -0.0000147100000000 ] - [ -0.0000190800000000, 0.0000922300000000, -0.0003184600000000 ] - [ -0.0017920300000000, -0.0009632300000000, 0.0001467200000000 ] - [ -0.0021685200000000, 0.0073461200000000, -0.0014965300000000 ] - [ -0.0002945200000000, -0.0007603300000000, 0.0001538100000000 ] - [ -0.0014129600000000, -0.0004138700000000, -0.0005542100000000 ] - [ -0.0003403000000000, 0.0007923600000000, -0.0007543000000000 ] - [ -0.0135970900000000, 0.0681847900000000, 0.0991338000000000 ] - [ 0.0003292500000000, -0.0009392200000000, -0.0004273700000000 ] - [ -0.0003862000000000, -0.0046407100000000, 0.0000360200000000 ] - [ -0.0001361000000000, -0.0002149500000000, -0.0008559300000000 ] - [ 0.0002365000000000, -0.0002400800000000, -0.0017569900000000 ] - [ 0.0001922900000000, -0.0013718300000000, -0.0003066900000000 ] - [ -0.0003570900000000, 0.0033391900000000, 0.0040716100000000 ] - [ 0.0007919900000000, -0.0014219100000000, 0.0014561100000000 ] - [ 0.0007736500000000, -0.0028339900000000, -0.0009161100000000 ] - [ 0.0002302600000000, -0.0009368700000000, 0.0005050300000000 ] - [ -0.0000174400000000, 0.0002754000000000, 0.0002910300000000 ] - [ 0.0002302600000000, -0.0012471800000000, -0.0005320300000000 ] - [ 0.0000995400000000, -0.0006311600000000, 0.0005726200000000 ] - [ -0.0009256900000000, -0.0002415800000000, 0.0008217200000000 ] - [ -0.0000075600000000, -0.0003391400000000, -0.0002871500000000 ] - [ -0.0009464600000000, 0.0000818100000000, -0.0004649600000000 ] - [ -0.0010443100000000, 0.0022050900000000, 0.0001298300000000 ] - [ -0.0004599700000000, -0.0011797100000000, 0.0001235500000000 ] - [ 0.0001748400000000, -0.0009206600000000, -0.0005328600000000 ] - [ 0.0005673900000000, -0.0039934800000000, -0.0007979400000000 ] - [ -0.0001353000000000, -0.0007555000000000, -0.0006170300000000 ] - [ 0.0057323800000000, -0.0113905500000000, -0.0139949600000000 ] - [ 0.0004153100000000, -0.0007364800000000, 0.0001862900000000 ] - [ 0.0007161900000000, -0.0008621800000000, 0.0006396700000000 ] - [ -0.0002075300000000, -0.0019166100000000, 0.0007878300000000 ] - [ 0.0003670600000000, -0.0010608400000000, 0.0003472600000000 ] - [ 0.0025114800000000, 0.0001088800000000, 0.0001000900000000 ] - [ -0.0009361500000000, -0.0004811100000000, -0.0002273400000000 ] - [ -0.0003660000000000, 0.0000055000000000, -0.0001213600000000 ] - [ -0.0000000200000000, 0.0009705100000000, 0.0001870900000000 ] - [ -0.0007129600000000, -0.0000416900000000, 0.0001302300000000 ] - [ -0.0001716300000000, -0.0005444500000000, -0.0000223700000000 ] - [ 0.0003489700000000, -0.0007045500000000, -0.0000239100000000 ] - [ 0.0009482900000000, 0.0010447100000000, 0.0001205400000000 ] - [ 0.0001511400000000, 0.0000682600000000, 0.0001412300000000 ] - [ -0.0007871300000000, -0.0006336800000000, -0.0000433400000000 ] - [ 0.0004322500000000, 0.0003501500000000, 0.0000572300000000 ] - [ 0.0002609900000000, 0.0006353100000000, -0.0002164300000000 ] - [ -0.0000325200000000, -0.0006939600000000, 0.0003176200000000 ] - [ 0.0010712700000000, -0.0003492200000000, 0.0003409500000000 ] - [ 0.0002420100000000, -0.0000601400000000, 0.0001472900000000 ] - [ -0.0010586700000000, 0.0046493200000000, 0.0005482300000000 ] - [ 0.0004325800000000, 0.0003818800000000, 0.0001231800000000 ] - [ 0.0002012200000000, 0.0002936300000000, 0.0002015400000000 ] - [ -0.0003708300000000, 0.0013150400000000, 0.0013697800000000 ] - [ -0.0024278600000000, -0.0012775700000000, 0.0004993300000000 ] - [ -0.0006738000000000, -0.0057160300000000, -0.0124880100000000 ] - [ -0.0006011400000000, -0.0007837700000000, -0.0001160700000000 ] - [ -0.0003633500000000, -0.0007261900000000, -0.0001739800000000 ] - [ -0.0001040400000000, 0.0004393900000000, 0.0002502700000000 ] - [ 0.0004064000000000, 0.0007835100000000, -0.0008114500000000 ] - [ 0.0002862100000000, 0.0003939900000000, -0.0001681400000000 ] - [ 0.0009741300000000, 0.0052236600000000, -0.0009268300000000 ] - [ 0.0002222000000000, -0.0001992400000000, 0.0001868300000000 ] - [ 0.0005513900000000, 0.0008587800000000, 0.0003068900000000 ] - [ 0.0001999600000000, 0.0002110800000000, -0.0006593700000000 ] - [ 0.0004268100000000, 0.0008809000000000, 0.0000382500000000 ] - [ 0.0011878800000000, 0.0008271600000000, -0.0009227900000000 ] - [ 0.0009908200000000, -0.0005605400000000, 0.0017276700000000 ]- atom: 46 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ -0.0002773000000000, -0.0008427800000000, 0.0023233200000000 ] - [ 0.0002762000000000, 0.0000148700000000, -0.0010378100000000 ] - [ 0.0000254100000000, -0.0000704800000000, -0.0002833800000000 ] - [ -0.0001552400000000, -0.0003062500000000, 0.0006123500000000 ] - [ -0.0000008100000000, -0.0000209300000000, 0.0006838300000000 ] - [ -0.0016062700000000, -0.0004537400000000, -0.0023205200000000 ] - [ 0.0032160600000000, 0.0029665600000000, -0.0085041900000000 ] - [ -0.0004386800000000, 0.0010607400000000, 0.0072192600000000 ] - [ -0.0086537900000000, -0.0034711300000000, -0.0054661000000000 ] - [ 0.0002015400000000, -0.0012418800000000, -0.0003238600000000 ] - [ 0.0001208100000000, 0.0001736000000000, 0.0003717900000000 ] - [ 0.0039706000000000, -0.0053151500000000, -0.0065041600000000 ] - [ 0.0020139600000000, 0.0010608200000000, 0.0016316700000000 ] - [ -0.0006219200000000, 0.0001838100000000, 0.0018876400000000 ] - [ -0.0002695300000000, -0.0000810200000000, -0.0000662400000000 ] - [ -0.0020530100000000, 0.0010300500000000, -0.0007957200000000 ] - [ 0.0003639200000000, 0.0000891300000000, -0.0004357100000000 ] - [ -0.0011314000000000, 0.0003628000000000, -0.0009209700000000 ] - [ 0.0397643400000000, 0.0100695300000000, 0.1316403600000000 ] - [ -0.0000146000000000, 0.0001128100000000, 0.0000212200000000 ] - [ -0.0010900400000000, -0.0006877000000000, 0.0011115300000000 ] - [ -0.0004114700000000, -0.0003074800000000, 0.0004673100000000 ] - [ 0.0115200900000000, 0.0013619700000000, 0.0018923100000000 ] - [ 0.0000119200000000, -0.0003418600000000, -0.0006628400000000 ] - [ -0.0001062500000000, 0.0000544700000000, -0.0003092800000000 ] - [ -0.0010643700000000, -0.0016945600000000, 0.0011844700000000 ] - [ -0.0376658000000000, 0.0669649900000000, 0.1691656600000000 ] - [ 0.0003325700000000, 0.0002759500000000, 0.0006986200000000 ] - [ -0.0000723000000000, -0.0001695400000000, 0.0001120200000000 ] - [ -0.0002786400000000, -0.0001000500000000, 0.0000987700000000 ] - [ 0.0000133800000000, -0.0011876300000000, -0.0007510000000000 ] - [ 0.0024379900000000, 0.0124485000000000, -0.0038680500000000 ] - [ 0.0014484000000000, -0.0002182900000000, -0.0032203900000000 ] - [ 0.0009267000000000, 0.0014963400000000, 0.0001903700000000 ] - [ -0.0001442200000000, 0.0004099700000000, -0.0002783600000000 ] - [ -0.0060390800000000, 0.0027681800000000, 0.0064603800000000 ] - [ -0.0022488700000000, -0.0101948400000000, 0.0037773900000000 ] - [ 0.0011022900000000, -0.0012377000000000, -0.0013989500000000 ] - [ -0.0020694300000000, 0.0005237100000000, -0.0001945400000000 ] - [ -0.0004479500000000, -0.0005637800000000, -0.0006297800000000 ] - [ -0.0021659700000000, -0.0026707000000000, -0.0005992700000000 ] - [ 0.0174317500000000, 0.0006421100000000, 0.0264379900000000 ] - [ 0.0000819600000000, 0.0007556400000000, 0.0002691300000000 ] - [ 0.0001977900000000, 0.0001350800000000, -0.0014884900000000 ] - [ 0.0005714400000000, -0.0004634900000000, 0.0052530000000000 ] - [ -0.0103368600000000, -0.0971768500000000, -0.3836878200000000 ] - [ -0.0001950800000000, 0.0002377600000000, -0.0003813000000000 ] - [ 0.0000391300000000, 0.0014112500000000, -0.0032686800000000 ] - [ 0.0007852300000000, -0.0000356000000000, -0.0009301800000000 ] - [ -0.0006158000000000, -0.0013132000000000, 0.0050799300000000 ] - [ 0.0000425300000000, -0.0002376700000000, -0.0001896000000000 ] - [ -0.0023933300000000, -0.0098259500000000, 0.0190459700000000 ] - [ 0.0005349900000000, -0.0010927200000000, -0.0000741400000000 ] - [ -0.0005966300000000, 0.0028469500000000, 0.0009066400000000 ] - [ 0.0000616700000000, -0.0003240100000000, 0.0006520700000000 ] - [ -0.0001842400000000, 0.0001636800000000, 0.0004122000000000 ] - [ 0.0000476300000000, 0.0005083000000000, 0.0009413200000000 ] - [ -0.0006663000000000, 0.0005989100000000, 0.0009044800000000 ] - [ -0.0007889300000000, -0.0004811200000000, 0.0008121200000000 ] - [ -0.0000233400000000, 0.0000576100000000, -0.0002496200000000 ] - [ 0.0014311000000000, 0.0018530700000000, 0.0002953700000000 ] - [ -0.0027035400000000, 0.0002044900000000, 0.0003233500000000 ] - [ -0.0002592100000000, -0.0002447400000000, -0.0002784800000000 ] - [ 0.0003792700000000, 0.0005357700000000, -0.0008436400000000 ] - [ -0.0003807300000000, 0.0029513200000000, 0.0005161100000000 ] - [ -0.0000070600000000, -0.0002574700000000, -0.0006951900000000 ] - [ -0.0047542100000000, 0.0150708600000000, 0.0070335700000000 ] - [ 0.0001773500000000, 0.0007439400000000, -0.0000755200000000 ] - [ 0.0010441600000000, -0.0025909400000000, -0.0010012100000000 ] - [ 0.0004528000000000, 0.0009165200000000, -0.0003181500000000 ] - [ 0.0004382400000000, -0.0003717400000000, 0.0001284700000000 ] - [ -0.0017266100000000, 0.0011756500000000, 0.0016072300000000 ] - [ 0.0001564900000000, -0.0003084000000000, -0.0001342400000000 ] - [ -0.0004638100000000, 0.0004358300000000, -0.0000843600000000 ] - [ -0.0020262800000000, -0.0018842400000000, 0.0009496900000000 ] - [ -0.0000571000000000, -0.0002449800000000, -0.0009381000000000 ] - [ -0.0000680500000000, -0.0000101900000000, 0.0002938800000000 ] - [ 0.0002696100000000, -0.0003611300000000, -0.0001187700000000 ] - [ 0.0008813000000000, -0.0011265700000000, -0.0013081800000000 ] - [ 0.0002130600000000, 0.0000945200000000, -0.0002551100000000 ] - [ 0.0001083500000000, -0.0013399800000000, -0.0008324800000000 ] - [ 0.0005096400000000, 0.0004269600000000, 0.0002710000000000 ] - [ -0.0022125200000000, 0.0006405100000000, 0.0011805500000000 ] - [ 0.0001044800000000, -0.0000958000000000, 0.0002963800000000 ] - [ 0.0001988500000000, -0.0001324800000000, 0.0001190800000000 ] - [ 0.0004669300000000, -0.0003869700000000, 0.0003267800000000 ] - [ 0.0129965400000000, -0.0011679300000000, 0.0031055600000000 ] - [ 0.0000520600000000, 0.0004138100000000, 0.0013925900000000 ] - [ 0.0007976600000000, -0.0001462200000000, 0.0009303400000000 ] - [ 0.0030581700000000, -0.0003097800000000, 0.0004253900000000 ] - [ 0.0019172200000000, 0.0015510700000000, -0.0000947900000000 ] - [ 0.0011737700000000, 0.0158512300000000, 0.0141515800000000 ] - [ -0.0004502400000000, -0.0005993600000000, 0.0003435000000000 ] - [ -0.0000190400000000, 0.0006728300000000, -0.0003262000000000 ] - [ -0.0013375900000000, -0.0001916000000000, -0.0037355400000000 ] - [ 0.0006951100000000, 0.0003067900000000, -0.0001216100000000 ] - [ 0.0004225600000000, -0.0005151100000000, -0.0003634700000000 ] - [ -0.0173117600000000, -0.0018591200000000, 0.0139193200000000 ] - [ 0.0000649100000000, 0.0001396500000000, 0.0002265100000000 ] - [ 0.0028054800000000, 0.0003295300000000, 0.0000936900000000 ] - [ -0.0000107700000000, 0.0003423100000000, -0.0006122300000000 ] - [ 0.0006521100000000, 0.0004508000000000, -0.0001746500000000 ] - [ -0.0005839600000000, 0.0000970700000000, 0.0004287400000000 ] - [ 0.0001924000000000, 0.0002822700000000, 0.0005290600000000 ]- atom: 46 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ 0.0007314700000000, 0.0006328500000000, -0.0022299100000000 ] - [ -0.0007275300000000, 0.0001966300000000, 0.0009455700000000 ] - [ 0.0004279200000000, 0.0002787400000000, 0.0003774700000000 ] - [ -0.0002982700000000, 0.0000977500000000, -0.0007083900000000 ] - [ 0.0004552100000000, -0.0001852600000000, -0.0005901800000000 ] - [ 0.0011517800000000, 0.0006668500000000, 0.0022344000000000 ] - [ -0.0027543100000000, -0.0027931500000000, 0.0086052300000000 ] - [ -0.0000122500000000, -0.0012715600000000, -0.0073254000000000 ] - [ 0.0091833300000000, 0.0038099200000000, 0.0054495900000000 ] - [ -0.0007000100000000, 0.0015634500000000, 0.0003489700000000 ] - [ 0.0001631700000000, 0.0003242200000000, 0.0002134800000000 ] - [ -0.0036769800000000, 0.0048185300000000, 0.0070804500000000 ] - [ -0.0015193200000000, -0.0013935300000000, -0.0016433500000000 ] - [ 0.0001281900000000, -0.0004986300000000, -0.0018844500000000 ] - [ -0.0000156200000000, 0.0005819300000000, -0.0005229800000000 ] - [ 0.0017625500000000, -0.0015334800000000, 0.0002161800000000 ] - [ 0.0001342100000000, 0.0002346900000000, 0.0004145800000000 ] - [ 0.0006385200000000, -0.0000422200000000, 0.0009470600000000 ] - [ -0.0362744900000000, -0.0087852600000000, -0.1239347000000000 ] - [ 0.0002920400000000, -0.0006092100000000, 0.0005651600000000 ] - [ 0.0015911300000000, 0.0003686900000000, -0.0011334600000000 ] - [ -0.0000872500000000, -0.0000154600000000, -0.0004473900000000 ] - [ -0.0118446300000000, -0.0008678200000000, -0.0025121000000000 ] - [ -0.0002973600000000, -0.0001566200000000, 0.0000811000000000 ] - [ 0.0005502500000000, 0.0003005000000000, 0.0001746000000000 ] - [ 0.0015123000000000, 0.0013431300000000, -0.0013314700000000 ] - [ 0.0398359300000000, -0.0712296700000000, -0.1796877400000000 ] - [ -0.0002829000000000, 0.0005970800000000, 0.0000668500000000 ] - [ -0.0003711300000000, -0.0001840400000000, 0.0000205800000000 ] - [ 0.0003362700000000, -0.0007644000000000, 0.0006566700000000 ] - [ -0.0004585400000000, 0.0015446500000000, 0.0008834400000000 ] - [ -0.0024743200000000, -0.0132605300000000, 0.0031304900000000 ] - [ -0.0009981200000000, 0.0005742600000000, 0.0031029100000000 ] - [ -0.0004796400000000, -0.0018608500000000, -0.0003369000000000 ] - [ 0.0000989500000000, 0.0004556800000000, -0.0004821600000000 ] - [ 0.0061249100000000, -0.0019168500000000, -0.0057170000000000 ] - [ 0.0017997600000000, 0.0098250500000000, -0.0035943000000000 ] - [ -0.0010683900000000, 0.0003789500000000, 0.0021572200000000 ] - [ 0.0016262800000000, -0.0001693200000000, 0.0003297500000000 ] - [ 0.0004037800000000, -0.0003004300000000, -0.0001288500000000 ] - [ 0.0011792100000000, 0.0018486500000000, 0.0003240100000000 ] - [ -0.0187633800000000, 0.0002052100000000, -0.0271967100000000 ] - [ -0.0000823300000000, -0.0006834700000000, 0.0002936900000000 ] - [ -0.0005184700000000, -0.0000446500000000, 0.0013593100000000 ] - [ -0.0009096400000000, 0.0003792300000000, -0.0054149600000000 ] - [ 0.0054205800000000, 0.1007919000000000, 0.3868036600000000 ] - [ 0.0001898000000000, 0.0001781700000000, -0.0001463900000000 ] - [ 0.0002799800000000, -0.0013528500000000, 0.0033878400000000 ] - [ -0.0001883500000000, -0.0004616100000000, -0.0005150300000000 ] - [ 0.0011006600000000, 0.0020785200000000, -0.0051024700000000 ] - [ -0.0000490700000000, -0.0001845600000000, -0.0003355900000000 ] - [ 0.0023898400000000, 0.0093141400000000, -0.0183163000000000 ] - [ 0.0004404600000000, 0.0002748300000000, 0.0003496800000000 ] - [ 0.0011548800000000, -0.0034651400000000, -0.0006986900000000 ] - [ 0.0002141500000000, -0.0003748900000000, 0.0006643200000000 ] - [ -0.0003096600000000, 0.0006210900000000, -0.0003807400000000 ] - [ 0.0002751400000000, -0.0005943900000000, -0.0008070100000000 ] - [ 0.0000704000000000, -0.0001034200000000, 0.0005430600000000 ] - [ 0.0001912500000000, -0.0000137500000000, 0.0006310500000000 ] - [ 0.0000216600000000, 0.0000159200000000, -0.0003114100000000 ] - [ -0.0019997400000000, -0.0024968900000000, -0.0005060400000000 ] - [ 0.0021505800000000, 0.0004246500000000, -0.0005526800000000 ] - [ -0.0002289300000000, -0.0005379300000000, 0.0003106900000000 ] - [ 0.0002209600000000, -0.0000391000000000, -0.0006037600000000 ] - [ 0.0003778700000000, -0.0030314200000000, -0.0010743800000000 ] - [ -0.0002678900000000, -0.0004410100000000, -0.0006228300000000 ] - [ 0.0047698300000000, -0.0148099000000000, -0.0064967600000000 ] - [ 0.0008042500000000, 0.0000708700000000, 0.0003373400000000 ] - [ -0.0013129800000000, 0.0032833100000000, -0.0003296800000000 ] - [ 0.0001037700000000, -0.0002897900000000, 0.0005351700000000 ] - [ -0.0004350700000000, 0.0002958300000000, 0.0004313300000000 ] - [ 0.0020074300000000, -0.0004812600000000, -0.0002903600000000 ] - [ -0.0011399800000000, -0.0005097500000000, -0.0001299300000000 ] - [ -0.0005185800000000, 0.0003806600000000, -0.0001813500000000 ] - [ 0.0020389100000000, 0.0019722900000000, -0.0003848300000000 ] - [ -0.0002668900000000, 0.0003311800000000, 0.0008093200000000 ] - [ -0.0002543400000000, -0.0000752000000000, -0.0004295600000000 ] - [ 0.0002177700000000, -0.0004201800000000, 0.0000881000000000 ] - [ -0.0008909000000000, 0.0015587700000000, 0.0007821500000000 ] - [ 0.0001101000000000, -0.0000083000000000, 0.0003885100000000 ] - [ 0.0004881900000000, 0.0008495400000000, -0.0006054000000000 ] - [ -0.0000219100000000, 0.0003534300000000, -0.0003026900000000 ] - [ 0.0022218100000000, -0.0010681400000000, -0.0017081200000000 ] - [ -0.0000971500000000, -0.0003239300000000, 0.0002252500000000 ] - [ 0.0007867600000000, -0.0006841800000000, 0.0001476000000000 ] - [ 0.0000903400000000, -0.0002410100000000, -0.0001138500000000 ] - [ -0.0127329800000000, 0.0004714200000000, -0.0018623000000000 ] - [ -0.0005386800000000, 0.0003669500000000, -0.0013635300000000 ] - [ -0.0004760300000000, 0.0000625300000000, -0.0007992500000000 ] - [ -0.0036736200000000, 0.0008135500000000, 0.0010312500000000 ] - [ -0.0025074900000000, -0.0020463100000000, 0.0015318900000000 ] - [ -0.0011326400000000, -0.0156141500000000, -0.0145907100000000 ] - [ -0.0001075100000000, -0.0000277600000000, -0.0005557300000000 ] - [ -0.0005401000000000, -0.0000413700000000, 0.0001121200000000 ] - [ 0.0008466700000000, -0.0005900400000000, 0.0037888100000000 ] - [ -0.0001010300000000, 0.0001902900000000, -0.0013273500000000 ] - [ -0.0004222400000000, 0.0004435000000000, -0.0001972600000000 ] - [ 0.0172957200000000, 0.0011881500000000, -0.0154795100000000 ] - [ -0.0000569100000000, 0.0002771400000000, 0.0002964000000000 ] - [ -0.0018323300000000, 0.0004870800000000, 0.0001691500000000 ] - [ -0.0002656000000000, 0.0003543700000000, -0.0007070900000000 ] - [ -0.0000938100000000, 0.0001802500000000, 0.0003882200000000 ] - [ 0.0005846600000000, -0.0001700400000000, 0.0001191600000000 ] - [ 0.0000856600000000, 0.0004076800000000, 0.0008001300000000 ]- atom: 47 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ -0.0007510300000000, -0.0020756100000000, 0.0011783700000000 ] - [ 0.0022737900000000, -0.0005127700000000, -0.0002783100000000 ] - [ -0.0003264000000000, 0.0005929400000000, 0.0004041400000000 ] - [ -0.0012476600000000, 0.0000850300000000, -0.0002412600000000 ] - [ -0.0015710800000000, -0.0019197900000000, -0.0013393900000000 ] - [ -0.0017280400000000, -0.0002353100000000, -0.0000921500000000 ] - [ 0.0012791300000000, 0.0009184900000000, -0.0004220600000000 ] - [ 0.0025756200000000, 0.0027102500000000, 0.0009947100000000 ] - [ 0.0008481600000000, -0.0001986200000000, 0.0006637200000000 ] - [ -0.0051383500000000, -0.0004576400000000, -0.0036702400000000 ] - [ -0.0030131100000000, 0.0028759300000000, 0.0000387500000000 ] - [ -0.0003721600000000, -0.0007866100000000, 0.0003327600000000 ] - [ 0.0013682600000000, -0.0008444000000000, -0.0001563300000000 ] - [ -0.0013100600000000, -0.0000197300000000, 0.0026606100000000 ] - [ 0.0021289400000000, 0.0008615900000000, 0.0029802000000000 ] - [ -0.0008471100000000, -0.0005267100000000, -0.0003978900000000 ] - [ -0.0011910100000000, 0.0003142200000000, -0.0004062300000000 ] - [ -0.0007289500000000, -0.0003076900000000, 0.0001534700000000 ] - [ -0.0004617700000000, 0.0011607700000000, 0.0003728500000000 ] - [ 0.0015000300000000, -0.0010116000000000, 0.0002395400000000 ] - [ -0.0024775300000000, 0.0002191000000000, -0.0005491100000000 ] - [ -0.0001777100000000, -0.0004700400000000, -0.0003222300000000 ] - [ -0.0007480300000000, 0.0002468400000000, -0.0005308100000000 ] - [ 0.0521067800000000, 0.0348599200000000, -0.0445261900000000 ] - [ -0.0023117900000000, 0.0000018200000000, -0.0002181900000000 ] - [ 0.0010400500000000, -0.0009343300000000, 0.0001854800000000 ] - [ -0.0001311800000000, 0.0003746400000000, -0.0000590000000000 ] - [ 0.0261144700000000, 0.0176403600000000, -0.0016622300000000 ] - [ 0.0001361100000000, 0.0007587900000000, -0.0002141000000000 ] - [ 0.0018382700000000, 0.0008355000000000, 0.0035053900000000 ] - [ -0.0014701800000000, -0.0004344100000000, -0.0006418500000000 ] - [ -0.0000685800000000, -0.0008395300000000, -0.0004920900000000 ] - [ 0.0005054200000000, -0.0022132600000000, 0.0004405600000000 ] - [ -0.0013635700000000, 0.0000810700000000, -0.0005632300000000 ] - [ -0.0005506100000000, 0.0028221900000000, -0.0025645000000000 ] - [ -0.0010227100000000, 0.0001635300000000, 0.0003204900000000 ] - [ -0.0049016900000000, 0.0024345600000000, -0.0009831300000000 ] - [ -0.0006003000000000, -0.0005764100000000, 0.0002608200000000 ] - [ 0.0005083100000000, -0.0008213100000000, 0.0000329900000000 ] - [ -0.0070965200000000, 0.0032616500000000, 0.0030620700000000 ] - [ -0.0009863400000000, 0.0002927200000000, -0.0001394800000000 ] - [ -0.0007567600000000, 0.0001701500000000, -0.0006255100000000 ] - [ -0.0005703700000000, 0.0005548800000000, -0.0004464100000000 ] - [ -0.0006852600000000, 0.0005846400000000, -0.0001202200000000 ] - [ -0.0005998800000000, 0.0005165600000000, -0.0010848000000000 ] - [ 0.0003572500000000, -0.0007271000000000, -0.0001915000000000 ] - [ -0.0801529800000000, -0.0722132700000000, 0.0569811100000000 ] - [ 0.0035371000000000, -0.0011992500000000, -0.0010269200000000 ] - [ -0.0002393800000000, -0.0000977900000000, -0.0007157700000000 ] - [ 0.0002481200000000, 0.0005862900000000, 0.0000323700000000 ] - [ -0.0005965700000000, -0.0008323400000000, -0.0013749300000000 ] - [ -0.0000392400000000, -0.0002892600000000, 0.0003261500000000 ] - [ -0.0005327200000000, -0.0007248900000000, -0.0017814200000000 ] - [ 0.0033270900000000, -0.0011592800000000, 0.0015940100000000 ] - [ -0.0023453200000000, -0.0101259100000000, -0.0014083300000000 ] - [ -0.0039215100000000, 0.0007651000000000, -0.0031841100000000 ] - [ 0.0005673100000000, 0.0004875500000000, 0.0019026500000000 ] - [ 0.0009377800000000, 0.0002545700000000, 0.0008880700000000 ] - [ -0.0010270900000000, -0.0005370800000000, 0.0007376200000000 ] - [ 0.0006706800000000, -0.0012459100000000, -0.0004571000000000 ] - [ -0.0004873400000000, 0.0000809500000000, -0.0002664600000000 ] - [ -0.0009293400000000, 0.0013181500000000, 0.0003581700000000 ] - [ -0.0040313200000000, 0.0053227000000000, -0.0055678400000000 ] - [ 0.0028621000000000, 0.0008620400000000, -0.0008104100000000 ] - [ 0.0004050900000000, 0.0004921200000000, -0.0004044600000000 ] - [ -0.0015554600000000, -0.0010659100000000, -0.0007330800000000 ] - [ 0.0000893100000000, 0.0004736900000000, 0.0001775800000000 ] - [ 0.0035060300000000, 0.0117465900000000, 0.0048075300000000 ] - [ 0.0002634200000000, 0.0006459100000000, -0.0005023400000000 ] - [ 0.0008405500000000, 0.0006155300000000, -0.0003398300000000 ] - [ 0.0006917100000000, 0.0002512500000000, 0.0001982400000000 ] - [ 0.0006922100000000, 0.0005039200000000, 0.0006898600000000 ] - [ 0.0031163800000000, -0.0005458700000000, 0.0007748400000000 ] - [ 0.0004604900000000, 0.0000022300000000, 0.0005199700000000 ] - [ 0.0005460000000000, -0.0000995800000000, 0.0003152700000000 ] - [ 0.0008393800000000, -0.0000906000000000, 0.0004592100000000 ] - [ 0.0007659300000000, -0.0000764700000000, 0.0004282500000000 ] - [ 0.0011251500000000, -0.0013360400000000, 0.0010600000000000 ] - [ 0.0003721100000000, 0.0004222900000000, -0.0003177600000000 ] - [ 0.0001803500000000, -0.0000968600000000, 0.0003603500000000 ] - [ 0.0013484200000000, -0.0005804400000000, -0.0010442000000000 ] - [ 0.0013541500000000, 0.0006594700000000, -0.0020536000000000 ] - [ 0.0002566500000000, -0.0001210500000000, -0.0002345900000000 ] - [ 0.0011847500000000, -0.0019102100000000, -0.0002729800000000 ] - [ 0.0008113500000000, -0.0004442400000000, 0.0002691100000000 ] - [ 0.0003420300000000, -0.0003332400000000, 0.0000205300000000 ] - [ 0.0009561400000000, -0.0005143300000000, 0.0006655800000000 ] - [ 0.0001070500000000, 0.0004265700000000, 0.0001880000000000 ] - [ 0.0002276700000000, 0.0002731100000000, -0.0000077700000000 ] - [ -0.0011023300000000, 0.0003882000000000, 0.0004663600000000 ] - [ 0.0021968100000000, -0.0003959300000000, 0.0008240500000000 ] - [ 0.0004300900000000, -0.0014323100000000, 0.0001332500000000 ] - [ 0.0004809900000000, -0.0004012500000000, 0.0000924400000000 ] - [ 0.0008445800000000, -0.0000446200000000, -0.0001800500000000 ] - [ 0.0003196900000000, -0.0001729900000000, 0.0001874700000000 ] - [ 0.0001872000000000, 0.0010889900000000, -0.0008721200000000 ] - [ -0.0002709000000000, 0.0008148800000000, -0.0000203000000000 ] - [ 0.0002341500000000, -0.0003387900000000, -0.0006861400000000 ] - [ 0.0008262600000000, -0.0005086100000000, 0.0017325700000000 ] - [ 0.0011884300000000, 0.0007720800000000, 0.0002265700000000 ] - [ 0.0134931900000000, 0.0041338900000000, -0.0077497700000000 ] - [ 0.0002272700000000, 0.0007693200000000, 0.0001844300000000 ] - [ -0.0034430600000000, 0.0052138300000000, -0.0008203800000000 ] - [ -0.0017614900000000, 0.0001377900000000, 0.0003425400000000 ]- atom: 47 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ 0.0012168700000000, 0.0018714600000000, -0.0010823600000000 ] - [ -0.0027193600000000, 0.0007270900000000, 0.0001899800000000 ] - [ 0.0007761500000000, -0.0003872200000000, -0.0003096500000000 ] - [ 0.0007937000000000, -0.0002933600000000, 0.0001465400000000 ] - [ 0.0020306000000000, 0.0017250300000000, 0.0014432400000000 ] - [ 0.0012785100000000, 0.0004485000000000, -0.0000044300000000 ] - [ -0.0008150900000000, -0.0007119400000000, 0.0005153200000000 ] - [ -0.0030181300000000, -0.0029294800000000, -0.0010985700000000 ] - [ -0.0003485700000000, 0.0005240700000000, -0.0006829500000000 ] - [ 0.0046482900000000, 0.0007516100000000, 0.0036902200000000 ] - [ 0.0032528900000000, -0.0024094400000000, 0.0005388800000000 ] - [ 0.0006588600000000, 0.0002906700000000, 0.0002567200000000 ] - [ -0.0008685600000000, 0.0005255800000000, 0.0001360500000000 ] - [ 0.0008119900000000, -0.0003064700000000, -0.0026216800000000 ] - [ -0.0024328100000000, -0.0003657400000000, -0.0036020700000000 ] - [ 0.0005654900000000, 0.0000299600000000, -0.0001870700000000 ] - [ 0.0016910000000000, 0.0000034200000000, 0.0003832400000000 ] - [ 0.0002290000000000, 0.0006363100000000, -0.0001311900000000 ] - [ 0.0007482900000000, -0.0006575900000000, 0.0002125100000000 ] - [ -0.0012295000000000, 0.0005163300000000, 0.0003449600000000 ] - [ 0.0029798100000000, -0.0005458800000000, 0.0005302300000000 ] - [ -0.0003238500000000, 0.0001501700000000, 0.0003432500000000 ] - [ 0.0004654100000000, 0.0002524100000000, -0.0000570900000000 ] - [ -0.0528321000000000, -0.0367725400000000, 0.0455340900000000 ] - [ 0.0027596500000000, 0.0003476000000000, 0.0000832400000000 ] - [ -0.0005982900000000, 0.0005892300000000, -0.0003192800000000 ] - [ 0.0000884700000000, 0.0004909600000000, -0.0006990300000000 ] - [ -0.0263622400000000, -0.0177828600000000, 0.0023578800000000 ] - [ -0.0005837700000000, -0.0011030500000000, 0.0003452600000000 ] - [ -0.0017962000000000, -0.0016930200000000, -0.0027187500000000 ] - [ 0.0010286200000000, 0.0007831800000000, 0.0007785300000000 ] - [ 0.0000249400000000, -0.0000222200000000, -0.0002699400000000 ] - [ -0.0000716600000000, 0.0025544500000000, -0.0005691800000000 ] - [ 0.0018095800000000, -0.0004325500000000, 0.0004330800000000 ] - [ 0.0005099100000000, -0.0019710500000000, 0.0018116100000000 ] - [ 0.0010758400000000, 0.0007050800000000, 0.0004447100000000 ] - [ 0.0044408400000000, -0.0027777000000000, 0.0011065800000000 ] - [ 0.0006483600000000, -0.0002881300000000, 0.0004990400000000 ] - [ -0.0009555900000000, 0.0011791800000000, 0.0001004500000000 ] - [ 0.0070886300000000, -0.0041617700000000, -0.0038422900000000 ] - [ -0.0000000700000000, -0.0011127900000000, -0.0001269600000000 ] - [ -0.0002260300000000, 0.0006468300000000, 0.0003598800000000 ] - [ 0.0005740300000000, -0.0004866100000000, 0.0010156000000000 ] - [ 0.0003615700000000, -0.0005037100000000, -0.0000130100000000 ] - [ 0.0002771000000000, -0.0006009300000000, 0.0009526200000000 ] - [ 0.0001300000000000, -0.0000560400000000, 0.0001571800000000 ] - [ 0.0808397400000000, 0.0750655600000000, -0.0591241500000000 ] - [ -0.0031846400000000, 0.0012723800000000, 0.0011486400000000 ] - [ 0.0008423400000000, -0.0004021000000000, -0.0007304700000000 ] - [ 0.0002388600000000, 0.0001924900000000, -0.0000634100000000 ] - [ 0.0005914700000000, 0.0004109900000000, 0.0008505700000000 ] - [ 0.0000457700000000, -0.0001322200000000, 0.0001957600000000 ] - [ 0.0015072500000000, -0.0000918000000000, 0.0020342500000000 ] - [ -0.0027498200000000, 0.0005305000000000, -0.0013650000000000 ] - [ 0.0027070500000000, 0.0094517600000000, 0.0027308900000000 ] - [ 0.0034592800000000, 0.0000274200000000, 0.0031669400000000 ] - [ -0.0002468000000000, -0.0005682500000000, -0.0017692200000000 ] - [ -0.0015389300000000, 0.0002454000000000, 0.0005575600000000 ] - [ 0.0004336900000000, 0.0000359300000000, 0.0007075800000000 ] - [ -0.0006575000000000, 0.0013139900000000, -0.0001060300000000 ] - [ -0.0000716100000000, -0.0007176800000000, 0.0000550300000000 ] - [ 0.0003707300000000, -0.0006855600000000, -0.0005712400000000 ] - [ 0.0035093200000000, -0.0061040000000000, 0.0056151200000000 ] - [ -0.0022698600000000, -0.0003591600000000, -0.0006355700000000 ] - [ -0.0004067300000000, -0.0005667000000000, -0.0001570300000000 ] - [ 0.0012889900000000, 0.0003724200000000, -0.0005811500000000 ] - [ -0.0000829700000000, -0.0000542300000000, 0.0003469500000000 ] - [ -0.0025404200000000, -0.0108459400000000, -0.0045106000000000 ] - [ -0.0005406000000000, 0.0000486900000000, -0.0008176500000000 ] - [ -0.0002805100000000, 0.0000239500000000, 0.0005483000000000 ] - [ -0.0006922600000000, -0.0003230900000000, 0.0003651800000000 ] - [ -0.0004164200000000, 0.0001928300000000, 0.0006258900000000 ] - [ -0.0041139800000000, -0.0002685400000000, -0.0010418700000000 ] - [ -0.0014415800000000, 0.0008164900000000, -0.0007850200000000 ] - [ -0.0005472300000000, 0.0001732100000000, 0.0002483000000000 ] - [ -0.0011638100000000, 0.0001745500000000, -0.0005970000000000 ] - [ -0.0010894100000000, -0.0000054800000000, -0.0005606400000000 ] - [ -0.0006296300000000, 0.0005641100000000, -0.0010889000000000 ] - [ -0.0003790200000000, -0.0000038600000000, -0.0002028100000000 ] - [ 0.0001455500000000, 0.0001803300000000, -0.0002267600000000 ] - [ -0.0007492100000000, 0.0000826600000000, -0.0004041000000000 ] - [ -0.0008680600000000, 0.0001226900000000, 0.0020352300000000 ] - [ -0.0002619100000000, -0.0003029500000000, -0.0002891900000000 ] - [ -0.0011741700000000, 0.0015045700000000, 0.0007976200000000 ] - [ 0.0001720800000000, -0.0003743900000000, -0.0000043500000000 ] - [ 0.0002185500000000, -0.0002994500000000, 0.0001919100000000 ] - [ -0.0006795200000000, -0.0001847600000000, 0.0006521000000000 ] - [ -0.0005935800000000, 0.0003543700000000, -0.0001536000000000 ] - [ 0.0000984100000000, -0.0003609400000000, 0.0001399900000000 ] - [ 0.0005093000000000, 0.0001077000000000, 0.0009796600000000 ] - [ -0.0027927200000000, -0.0001028600000000, 0.0006227800000000 ] - [ -0.0004297900000000, 0.0015002500000000, -0.0006935800000000 ] - [ -0.0010409900000000, -0.0002301900000000, -0.0003024600000000 ] - [ -0.0014042300000000, 0.0006822100000000, -0.0000342800000000 ] - [ -0.0008094200000000, -0.0006098800000000, -0.0001558200000000 ] - [ 0.0004198400000000, -0.0005941200000000, -0.0005740200000000 ] - [ 0.0002754200000000, -0.0008914200000000, -0.0005433100000000 ] - [ -0.0005129900000000, -0.0003603800000000, -0.0006310100000000 ] - [ -0.0008205100000000, 0.0009368000000000, -0.0012159500000000 ] - [ -0.0002040200000000, 0.0000419700000000, 0.0000381700000000 ] - [ -0.0139340600000000, -0.0035165700000000, 0.0065238700000000 ] - [ 0.0003328200000000, -0.0001444400000000, 0.0000278100000000 ] - [ 0.0034768000000000, -0.0052656100000000, 0.0013828500000000 ] - [ 0.0020530600000000, 0.0005633200000000, 0.0009718500000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0034103900000000, -0.0037372300000000, 0.0012139900000000 ] - [ -0.0007949100000000, -0.0036335600000000, -0.0035072800000000 ] - [ 0.0010689500000000, -0.0003940300000000, -0.0001398500000000 ] - [ 0.0001232600000000, -0.0006588700000000, 0.0001701200000000 ] - [ -0.0021484800000000, -0.0003808800000000, -0.0010055100000000 ] - [ -0.0007432800000000, 0.0001046800000000, 0.0000678800000000 ] - [ 0.0025806300000000, -0.0002792800000000, 0.0017400300000000 ] - [ 0.0051982300000000, -0.0045703800000000, -0.0071432500000000 ] - [ -0.0002386700000000, -0.0029241100000000, 0.0011632400000000 ] - [ -0.0072051100000000, 0.0063470600000000, -0.0045793900000000 ] - [ 0.0126326500000000, 0.0022577100000000, 0.0006240200000000 ] - [ -0.0001154600000000, -0.0017966000000000, -0.0001577000000000 ] - [ 0.0006016800000000, -0.0052269400000000, 0.0000460400000000 ] - [ 0.0007580900000000, 0.0029710900000000, -0.0002367400000000 ] - [ 0.0032616800000000, 0.0018606800000000, 0.0101763700000000 ] - [ -0.0006396200000000, -0.0012349300000000, -0.0001778700000000 ] - [ 0.0001594000000000, 0.0014792000000000, 0.0000594300000000 ] - [ -0.0019326000000000, -0.0022084000000000, 0.0007465100000000 ] - [ 0.0008096800000000, -0.0010222700000000, 0.0010003700000000 ] - [ -0.0016290400000000, 0.0013426600000000, -0.0000518700000000 ] - [ -0.0000908500000000, 0.0014925300000000, -0.0004031700000000 ] - [ -0.0000922000000000, -0.0021538400000000, 0.0000886600000000 ] - [ 0.0002600700000000, -0.0001892100000000, -0.0005847600000000 ] - [ 0.0360860900000000, 0.0567042600000000, -0.0464114000000000 ] - [ -0.0015583700000000, 0.0005802900000000, 0.0000485700000000 ] - [ 0.0008505200000000, -0.0043687200000000, 0.0002983500000000 ] - [ 0.0015458000000000, -0.0020251400000000, -0.0004490600000000 ] - [ 0.0179920000000000, 0.2300779300000000, 0.0042180200000000 ] - [ 0.0006666100000000, -0.0041727800000000, 0.0002732800000000 ] - [ -0.0000705300000000, 0.0071906700000000, 0.0036426700000000 ] - [ -0.0011897100000000, 0.0007410900000000, -0.0011997900000000 ] - [ -0.0005502000000000, -0.0032061500000000, -0.0005674000000000 ] - [ -0.0030631400000000, -0.0113981200000000, 0.0034038600000000 ] - [ 0.0005665600000000, 0.0006667100000000, -0.0003632200000000 ] - [ 0.0016631400000000, 0.0041075900000000, 0.0010581900000000 ] - [ -0.0003182400000000, -0.0009160900000000, 0.0001730000000000 ] - [ 0.0016800200000000, 0.0019701600000000, 0.0014844100000000 ] - [ -0.0000110200000000, -0.0016648500000000, 0.0003538700000000 ] - [ -0.0014705200000000, -0.0012295100000000, -0.0001472400000000 ] - [ -0.0035518200000000, 0.0054134400000000, 0.0011685700000000 ] - [ -0.0003920700000000, 0.0019929100000000, -0.0001010000000000 ] - [ -0.0017437200000000, 0.0022109300000000, 0.0001455500000000 ] - [ -0.0007558400000000, 0.0025761700000000, -0.0014143700000000 ] - [ -0.0005351200000000, 0.0024364500000000, 0.0001800000000000 ] - [ -0.0002367400000000, 0.0029045700000000, -0.0036318100000000 ] - [ -0.0009605700000000, 0.0007600800000000, -0.0002179900000000 ] - [ -0.0735760700000000, -0.3427199300000000, 0.0603081900000000 ] - [ -0.0018686000000000, -0.0016244600000000, 0.0001319100000000 ] - [ -0.0003871000000000, 0.0009576200000000, -0.0006792600000000 ] - [ 0.0008292900000000, 0.0015555400000000, 0.0001257600000000 ] - [ 0.0006185400000000, -0.0046878000000000, -0.0022828100000000 ] - [ -0.0000727900000000, 0.0015442500000000, -0.0000348400000000 ] - [ -0.0008083700000000, -0.0025183000000000, -0.0003752300000000 ] - [ 0.0003110400000000, -0.0038864000000000, -0.0002777400000000 ] - [ -0.0145628500000000, 0.0144811600000000, 0.0081994500000000 ] - [ 0.0006970200000000, -0.0031085300000000, -0.0096226700000000 ] - [ 0.0013599000000000, -0.0006782100000000, 0.0026102400000000 ] - [ 0.0004349900000000, -0.0001045000000000, 0.0009081900000000 ] - [ -0.0004046700000000, 0.0025067300000000, 0.0002891600000000 ] - [ -0.0028682500000000, 0.0025645300000000, 0.0000853700000000 ] - [ 0.0000485700000000, 0.0025065500000000, -0.0005914000000000 ] - [ -0.0011792200000000, 0.0065790600000000, 0.0010030700000000 ] - [ 0.0024991800000000, 0.0112526500000000, -0.0148387800000000 ] - [ 0.0033823800000000, -0.0003268900000000, -0.0005461000000000 ] - [ 0.0007964700000000, 0.0004476100000000, -0.0005922900000000 ] - [ -0.0024858500000000, -0.0013053200000000, -0.0020150900000000 ] - [ -0.0002587000000000, 0.0020736900000000, 0.0004329100000000 ] - [ 0.0129396500000000, 0.0099467000000000, 0.0079854600000000 ] - [ 0.0002840900000000, 0.0014199000000000, -0.0002559300000000 ] - [ 0.0006138000000000, -0.0014109800000000, 0.0002501400000000 ] - [ 0.0002903300000000, 0.0003844300000000, 0.0002697000000000 ] - [ 0.0003908800000000, 0.0009326100000000, 0.0006362200000000 ] - [ 0.0010542600000000, -0.0013882000000000, 0.0001399600000000 ] - [ -0.0009520500000000, -0.0001974300000000, -0.0004736800000000 ] - [ 0.0000221200000000, -0.0001180300000000, 0.0002516200000000 ] - [ 0.0000047500000000, -0.0005015600000000, 0.0000932700000000 ] - [ 0.0001734900000000, -0.0003779400000000, 0.0002076900000000 ] - [ -0.0019471300000000, -0.0012221100000000, -0.0018133800000000 ] - [ 0.0002096800000000, 0.0012571400000000, -0.0003957400000000 ] - [ -0.0000312000000000, 0.0011224200000000, -0.0004562100000000 ] - [ -0.0002360400000000, -0.0009961800000000, -0.0007392400000000 ] - [ 0.0012652200000000, -0.0004534700000000, -0.0006950800000000 ] - [ -0.0000941900000000, 0.0006048800000000, -0.0001296500000000 ] - [ -0.0017054200000000, -0.0038872900000000, 0.0010654100000000 ] - [ 0.0003646600000000, 0.0002492900000000, 0.0000855100000000 ] - [ 0.0001083500000000, 0.0019513900000000, 0.0003587600000000 ] - [ -0.0001069100000000, 0.0001233700000000, 0.0006197700000000 ] - [ -0.0002451700000000, 0.0008749100000000, 0.0001317600000000 ] - [ 0.0007433000000000, 0.0005324500000000, 0.0001414300000000 ] - [ 0.0005472900000000, 0.0015001500000000, 0.0012261400000000 ] - [ -0.0006313700000000, -0.0008914000000000, 0.0006032200000000 ] - [ -0.0013121700000000, -0.0000931700000000, -0.0005563900000000 ] - [ -0.0003788300000000, -0.0012750500000000, 0.0000297400000000 ] - [ 0.0002066400000000, -0.0007947700000000, -0.0003114500000000 ] - [ -0.0000533800000000, 0.0000204200000000, 0.0001223600000000 ] - [ 0.0041571200000000, 0.0031282200000000, -0.0016221800000000 ] - [ 0.0007038500000000, 0.0001350000000000, 0.0003502700000000 ] - [ -0.0007731500000000, 0.0001921700000000, -0.0007284700000000 ] - [ 0.0007331900000000, -0.0025527500000000, 0.0001220700000000 ] - [ 0.0013695800000000, 0.0010031000000000, 0.0002751000000000 ] - [ 0.0095312600000000, -0.0029100500000000, -0.0044827200000000 ] - [ 0.0007389100000000, 0.0017606900000000, 0.0000769200000000 ] - [ 0.0056844500000000, 0.0293857200000000, -0.0072459800000000 ] - [ 0.0007684300000000, -0.0017605800000000, 0.0015712200000000 ]- atom: 47 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0038351800000000, 0.0035101000000000, -0.0011130900000000 ] - [ 0.0003423400000000, 0.0038285300000000, 0.0033893900000000 ] - [ -0.0006107800000000, 0.0006069900000000, 0.0002323600000000 ] - [ -0.0005769500000000, 0.0004549500000000, -0.0002632400000000 ] - [ 0.0025968400000000, 0.0001549800000000, 0.0010891900000000 ] - [ 0.0002835700000000, 0.0000950100000000, -0.0001595600000000 ] - [ -0.0021159800000000, 0.0004643800000000, -0.0016443300000000 ] - [ -0.0056402300000000, 0.0042855000000000, 0.0070392800000000 ] - [ 0.0007407500000000, 0.0032366400000000, -0.0011826000000000 ] - [ 0.0066768900000000, -0.0059588500000000, 0.0045788400000000 ] - [ -0.0122881900000000, -0.0017182200000000, -0.0000266600000000 ] - [ 0.0003936800000000, 0.0012947400000000, 0.0007429200000000 ] - [ -0.0000996200000000, 0.0048959600000000, -0.0000692500000000 ] - [ -0.0012473700000000, -0.0032757700000000, 0.0002564100000000 ] - [ -0.0035153900000000, -0.0013356200000000, -0.0106947100000000 ] - [ 0.0003496300000000, 0.0007376300000000, -0.0004071300000000 ] - [ 0.0003346000000000, -0.0011479700000000, -0.0000811800000000 ] - [ 0.0014381500000000, 0.0025217800000000, -0.0007263100000000 ] - [ -0.0005277600000000, 0.0015100800000000, -0.0004174300000000 ] - [ 0.0019028900000000, -0.0018487400000000, 0.0006402100000000 ] - [ 0.0005822500000000, -0.0018046500000000, 0.0003747300000000 ] - [ -0.0004024000000000, 0.0018252500000000, -0.0000656800000000 ] - [ -0.0005462000000000, 0.0006808700000000, -0.0000050200000000 ] - [ -0.0380383000000000, -0.0581987500000000, 0.0479294500000000 ] - [ 0.0019964200000000, -0.0002079900000000, -0.0001851000000000 ] - [ -0.0003870800000000, 0.0039854200000000, -0.0004357800000000 ] - [ -0.0016010100000000, 0.0028842500000000, -0.0003114100000000 ] - [ -0.0163553500000000, -0.2154902300000000, -0.0033257100000000 ] - [ -0.0011074500000000, 0.0037960900000000, -0.0001276400000000 ] - [ 0.0001151000000000, -0.0079897800000000, -0.0028020200000000 ] - [ 0.0007338500000000, -0.0003751000000000, 0.0013314600000000 ] - [ 0.0004940000000000, 0.0023253500000000, -0.0001987700000000 ] - [ 0.0035130400000000, 0.0117295400000000, -0.0035428600000000 ] - [ -0.0001196800000000, -0.0010243400000000, 0.0002249500000000 ] - [ -0.0017021200000000, -0.0032013700000000, -0.0018206300000000 ] - [ 0.0003591500000000, 0.0017719100000000, 0.0005879700000000 ] - [ -0.0021146000000000, -0.0023413000000000, -0.0013480200000000 ] - [ 0.0000549200000000, 0.0007934800000000, 0.0004051300000000 ] - [ 0.0010283800000000, 0.0015737900000000, 0.0002841900000000 ] - [ 0.0034406100000000, -0.0062234600000000, -0.0018983200000000 ] - [ -0.0005859200000000, -0.0028023400000000, -0.0001595700000000 ] - [ 0.0007674700000000, -0.0013903000000000, -0.0004158500000000 ] - [ 0.0007534000000000, -0.0024899400000000, 0.0019567400000000 ] - [ 0.0002097200000000, -0.0023416400000000, -0.0003138100000000 ] - [ -0.0000859700000000, -0.0029894100000000, 0.0035148500000000 ] - [ 0.0014516600000000, -0.0015372700000000, 0.0001863400000000 ] - [ 0.0736029000000000, 0.3298804200000000, -0.0631042300000000 ] - [ 0.0021789100000000, 0.0017136000000000, 0.0000046300000000 ] - [ 0.0009737400000000, -0.0014477300000000, -0.0007667500000000 ] - [ -0.0003366100000000, -0.0007706500000000, -0.0001567400000000 ] - [ -0.0006188200000000, 0.0042293600000000, 0.0017334700000000 ] - [ 0.0000837200000000, -0.0019546800000000, 0.0005560200000000 ] - [ 0.0017725100000000, 0.0016950600000000, 0.0006174600000000 ] - [ 0.0002291300000000, 0.0032407500000000, 0.0004860900000000 ] - [ 0.0145421200000000, -0.0148829600000000, -0.0066780900000000 ] - [ -0.0011773600000000, 0.0039444400000000, 0.0095074500000000 ] - [ -0.0010296300000000, 0.0005843800000000, -0.0024627400000000 ] - [ -0.0010237500000000, 0.0005974000000000, 0.0005374900000000 ] - [ -0.0001959700000000, -0.0029944800000000, 0.0011549000000000 ] - [ 0.0028447900000000, -0.0024805300000000, -0.0006439100000000 ] - [ -0.0006077300000000, -0.0031251000000000, 0.0003783200000000 ] - [ 0.0006219900000000, -0.0059550300000000, -0.0012208600000000 ] - [ -0.0029073000000000, -0.0117430000000000, 0.0145526300000000 ] - [ -0.0027646700000000, 0.0008157500000000, -0.0008963200000000 ] - [ -0.0007924700000000, -0.0005218400000000, 0.0000304500000000 ] - [ 0.0021906600000000, 0.0005955900000000, 0.0006929800000000 ] - [ 0.0002672600000000, -0.0016459300000000, 0.0000920700000000 ] - [ -0.0117282900000000, -0.0089398900000000, -0.0075574900000000 ] - [ -0.0005547300000000, -0.0007189100000000, -0.0010590000000000 ] - [ -0.0000534800000000, 0.0020280400000000, -0.0000364300000000 ] - [ -0.0002849600000000, -0.0004593000000000, 0.0002901300000000 ] - [ -0.0001135100000000, -0.0002350200000000, 0.0006810100000000 ] - [ -0.0020145400000000, 0.0005649500000000, -0.0003992400000000 ] - [ -0.0000309500000000, 0.0010062800000000, 0.0002085100000000 ] - [ -0.0000181700000000, 0.0001972400000000, 0.0003074200000000 ] - [ -0.0003267400000000, 0.0005857100000000, -0.0002241900000000 ] - [ -0.0004942000000000, 0.0002894600000000, -0.0003373300000000 ] - [ 0.0024274400000000, 0.0004283600000000, 0.0017718200000000 ] - [ -0.0002152400000000, -0.0008314000000000, -0.0001276300000000 ] - [ 0.0003513100000000, -0.0010329600000000, 0.0005832600000000 ] - [ 0.0008315600000000, 0.0004980500000000, -0.0007056300000000 ] - [ -0.0007652700000000, 0.0012313500000000, 0.0006507300000000 ] - [ 0.0000880000000000, -0.0010181500000000, -0.0003944000000000 ] - [ 0.0017066400000000, 0.0034380600000000, -0.0005397400000000 ] - [ 0.0006191900000000, -0.0010645500000000, 0.0001806500000000 ] - [ 0.0004468100000000, -0.0025731000000000, -0.0001433500000000 ] - [ 0.0003865600000000, -0.0008165600000000, 0.0006991200000000 ] - [ -0.0002403200000000, -0.0000942800000000, -0.0001005700000000 ] - [ -0.0004210400000000, -0.0006118700000000, -0.0000079800000000 ] - [ -0.0011511200000000, -0.0009984400000000, 0.0002171000000000 ] - [ 0.0000344800000000, 0.0003947000000000, 0.0008412800000000 ] - [ 0.0013098000000000, 0.0001774500000000, -0.0000013900000000 ] - [ -0.0001801800000000, 0.0006401200000000, -0.0002406400000000 ] - [ -0.0007601200000000, 0.0014134200000000, 0.0000993200000000 ] - [ -0.0004327900000000, -0.0007961000000000, -0.0000903800000000 ] - [ -0.0035801100000000, -0.0026305400000000, 0.0001803800000000 ] - [ -0.0007074200000000, -0.0001977600000000, -0.0009101700000000 ] - [ 0.0004994500000000, -0.0008833900000000, -0.0005901700000000 ] - [ -0.0007124200000000, 0.0029609600000000, 0.0004106200000000 ] - [ -0.0003856100000000, -0.0001813200000000, -0.0000107100000000 ] - [ -0.0096851700000000, 0.0036622600000000, 0.0031221200000000 ] - [ -0.0001802600000000, -0.0011229400000000, 0.0001330500000000 ] - [ -0.0057617700000000, -0.0298143700000000, 0.0079232500000000 ] - [ -0.0004824000000000, 0.0024594400000000, -0.0002603400000000 ]- atom: 47 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ 0.0019500000000000, 0.0013572000000000, 0.0010153900000000 ] - [ -0.0005096700000000, -0.0004566100000000, -0.0009366600000000 ] - [ 0.0001618600000000, 0.0001505300000000, -0.0006367000000000 ] - [ -0.0001668900000000, -0.0000017600000000, 0.0001453400000000 ] - [ 0.0006286100000000, 0.0002723100000000, 0.0013907500000000 ] - [ 0.0001640600000000, 0.0002960300000000, -0.0002631200000000 ] - [ -0.0015763600000000, 0.0014640400000000, -0.0010475100000000 ] - [ 0.0003127600000000, -0.0044492200000000, 0.0001760900000000 ] - [ 0.0002951000000000, 0.0008247400000000, -0.0010218700000000 ] - [ -0.0008023700000000, -0.0008209900000000, 0.0003765600000000 ] - [ 0.0023514300000000, -0.0003506700000000, 0.0016260600000000 ] - [ 0.0003361100000000, 0.0000100600000000, 0.0001494900000000 ] - [ -0.0002365600000000, 0.0007076800000000, 0.0006213300000000 ] - [ 0.0007512500000000, -0.0008388500000000, -0.0016913300000000 ] - [ -0.0020396700000000, 0.0006786400000000, -0.0088854300000000 ] - [ 0.0001049400000000, -0.0001559000000000, -0.0003167300000000 ] - [ 0.0001858200000000, -0.0000991200000000, -0.0003240100000000 ] - [ 0.0002840600000000, 0.0006106100000000, -0.0003575300000000 ] - [ 0.0002311000000000, 0.0003612100000000, 0.0006582200000000 ] - [ -0.0010027700000000, -0.0012740900000000, -0.0020560600000000 ] - [ 0.0011091800000000, -0.0005057000000000, 0.0005188000000000 ] - [ -0.0005311900000000, 0.0001529000000000, 0.0002864300000000 ] - [ -0.0000613800000000, 0.0003346300000000, -0.0002056300000000 ] - [ -0.0555309700000000, -0.0531215500000000, 0.0814684200000000 ] - [ 0.0005821700000000, 0.0000051100000000, -0.0000610200000000 ] - [ -0.0002148500000000, 0.0015541300000000, -0.0003236800000000 ] - [ 0.0002848600000000, 0.0005940100000000, -0.0006778700000000 ] - [ -0.0072683100000000, 0.0002254100000000, 0.0256075000000000 ] - [ -0.0002658400000000, -0.0004807100000000, 0.0003633300000000 ] - [ 0.0030842800000000, -0.0052754700000000, -0.0119794100000000 ] - [ 0.0002106700000000, 0.0002975900000000, -0.0006875300000000 ] - [ -0.0000638200000000, -0.0000429000000000, -0.0002750600000000 ] - [ 0.0004546500000000, 0.0033156400000000, -0.0006788300000000 ] - [ 0.0003859900000000, -0.0003657800000000, 0.0000089300000000 ] - [ -0.0024054900000000, 0.0011288200000000, 0.0000393700000000 ] - [ 0.0003760700000000, 0.0006765500000000, 0.0004732400000000 ] - [ 0.0002101700000000, -0.0002490000000000, 0.0027196900000000 ] - [ 0.0000977500000000, -0.0002233600000000, 0.0003422700000000 ] - [ -0.0004792200000000, 0.0001073300000000, -0.0002398000000000 ] - [ 0.0043925300000000, -0.0026478000000000, -0.0029663000000000 ] - [ -0.0003366800000000, -0.0007392400000000, -0.0003488700000000 ] - [ -0.0007345600000000, 0.0005026000000000, 0.0006628000000000 ] - [ 0.0000651600000000, -0.0014349700000000, 0.0023336300000000 ] - [ 0.0000506500000000, -0.0008773500000000, -0.0003309600000000 ] - [ -0.0001416000000000, -0.0010122400000000, 0.0006762900000000 ] - [ -0.0001031400000000, -0.0001648500000000, -0.0001617100000000 ] - [ 0.0736492000000000, 0.0771659000000000, -0.1160993200000000 ] - [ -0.0019970900000000, 0.0007388500000000, -0.0004622000000000 ] - [ 0.0007450800000000, -0.0006303800000000, -0.0007411500000000 ] - [ 0.0002408700000000, 0.0003090000000000, 0.0000490200000000 ] - [ -0.0009783100000000, 0.0018931300000000, 0.0031498600000000 ] - [ 0.0000751800000000, -0.0004865100000000, 0.0001853700000000 ] - [ 0.0010898100000000, 0.0002490600000000, 0.0039132800000000 ] - [ 0.0014303700000000, -0.0001169600000000, -0.0005517400000000 ] - [ -0.0016467300000000, 0.0068087900000000, -0.0034550600000000 ] - [ -0.0024601200000000, -0.0034876500000000, 0.0188524100000000 ] - [ 0.0002171700000000, 0.0002169700000000, 0.0003214400000000 ] - [ -0.0005297600000000, 0.0002759300000000, 0.0008456400000000 ] - [ -0.0000547100000000, -0.0001670300000000, 0.0005984300000000 ] - [ -0.0006309400000000, 0.0006666500000000, -0.0001465900000000 ] - [ -0.0004074100000000, -0.0009731900000000, 0.0002493700000000 ] - [ 0.0002801900000000, -0.0009623100000000, -0.0007733000000000 ] - [ -0.0018924600000000, -0.0153101100000000, 0.0073864500000000 ] - [ 0.0001829000000000, 0.0004436100000000, -0.0009742100000000 ] - [ -0.0002836200000000, -0.0001956300000000, 0.0000003200000000 ] - [ 0.0015660900000000, -0.0005195500000000, 0.0004887900000000 ] - [ -0.0000965400000000, -0.0000125100000000, 0.0003361500000000 ] - [ 0.0013315300000000, 0.0013339200000000, -0.0045411900000000 ] - [ -0.0002779300000000, 0.0001153200000000, -0.0008912000000000 ] - [ -0.0003645000000000, 0.0003143800000000, 0.0006596400000000 ] - [ -0.0001108300000000, -0.0000165800000000, 0.0002457600000000 ] - [ -0.0000029800000000, 0.0002401900000000, 0.0006922400000000 ] - [ -0.0022753100000000, -0.0002838800000000, -0.0004911100000000 ] - [ -0.0000221700000000, 0.0002611000000000, -0.0000204400000000 ] - [ -0.0000832100000000, 0.0000813300000000, 0.0003213200000000 ] - [ -0.0003366700000000, 0.0001502900000000, -0.0003522000000000 ] - [ -0.0002750400000000, 0.0000382200000000, 0.0000399100000000 ] - [ 0.0003305500000000, -0.0005837000000000, -0.0012123300000000 ] - [ -0.0001300200000000, 0.0000364100000000, -0.0002553900000000 ] - [ 0.0001892000000000, 0.0000126000000000, -0.0002201300000000 ] - [ 0.0001178500000000, 0.0000208700000000, -0.0003233700000000 ] - [ -0.0001800100000000, 0.0003859300000000, 0.0017766700000000 ] - [ -0.0000244900000000, -0.0003583700000000, -0.0002699300000000 ] - [ -0.0007443700000000, 0.0009118600000000, 0.0005472500000000 ] - [ 0.0005336700000000, -0.0004911700000000, 0.0001206900000000 ] - [ 0.0002115300000000, -0.0004827200000000, 0.0002057000000000 ] - [ -0.0000536900000000, -0.0004164100000000, 0.0005835500000000 ] - [ -0.0002937300000000, 0.0003289700000000, 0.0000207000000000 ] - [ 0.0001170500000000, -0.0001227800000000, 0.0004401700000000 ] - [ -0.0000836700000000, 0.0003433400000000, 0.0011662000000000 ] - [ -0.0007916400000000, -0.0002611800000000, 0.0003193900000000 ] - [ 0.0002520700000000, 0.0000771700000000, -0.0009047400000000 ] - [ -0.0002628300000000, -0.0001397600000000, -0.0000387100000000 ] - [ -0.0005327700000000, 0.0005457000000000, -0.0001901600000000 ] - [ -0.0004113800000000, -0.0005071200000000, -0.0000629900000000 ] - [ -0.0003565300000000, -0.0005899800000000, -0.0005540600000000 ] - [ 0.0003458400000000, 0.0003124600000000, -0.0001675000000000 ] - [ -0.0002479700000000, -0.0005758000000000, -0.0004201400000000 ] - [ 0.0012878000000000, 0.0004934800000000, 0.0009197900000000 ] - [ 0.0001606800000000, 0.0002313500000000, 0.0000856900000000 ] - [ -0.0088372700000000, -0.0016012000000000, 0.0002122900000000 ] - [ 0.0003636100000000, 0.0001597500000000, -0.0000097800000000 ] - [ -0.0003330000000000, -0.0070396400000000, -0.0019835400000000 ] - [ -0.0012984100000000, 0.0011299200000000, 0.0061926800000000 ]- atom: 47 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ -0.0014864300000000, -0.0015542200000000, -0.0009345900000000 ] - [ 0.0000569900000000, 0.0006762700000000, 0.0008649300000000 ] - [ 0.0002882200000000, 0.0000568800000000, 0.0007353400000000 ] - [ -0.0002883100000000, -0.0002039300000000, -0.0002428000000000 ] - [ -0.0001710700000000, -0.0004781400000000, -0.0012949600000000 ] - [ -0.0006139800000000, -0.0000869700000000, 0.0001698500000000 ] - [ 0.0020089500000000, -0.0012426500000000, 0.0011398400000000 ] - [ -0.0007531400000000, 0.0042175500000000, -0.0002987600000000 ] - [ 0.0002040900000000, -0.0004905600000000, 0.0009978700000000 ] - [ 0.0003358100000000, 0.0011168300000000, -0.0003243200000000 ] - [ -0.0021312700000000, 0.0008349800000000, -0.0010423700000000 ] - [ -0.0000527600000000, -0.0005029300000000, 0.0004406800000000 ] - [ 0.0007366600000000, -0.0010179200000000, -0.0006475000000000 ] - [ -0.0012708700000000, 0.0005085200000000, 0.0017031500000000 ] - [ 0.0017483300000000, -0.0002065500000000, 0.0082690100000000 ] - [ -0.0003883000000000, -0.0003367200000000, -0.0002710700000000 ] - [ 0.0003137400000000, 0.0004159800000000, 0.0003031400000000 ] - [ -0.0007800300000000, -0.0002803200000000, 0.0003793400000000 ] - [ 0.0000512500000000, 0.0001386100000000, -0.0000735000000000 ] - [ 0.0013124200000000, 0.0007774000000000, 0.0026446000000000 ] - [ -0.0006072400000000, 0.0001778900000000, -0.0005400400000000 ] - [ 0.0000315100000000, -0.0004693100000000, -0.0002673500000000 ] - [ -0.0002247500000000, 0.0001648600000000, -0.0003824300000000 ] - [ 0.0525000600000000, 0.0493481600000000, -0.0794243600000000 ] - [ -0.0001259400000000, 0.0003461600000000, -0.0000778700000000 ] - [ 0.0006578800000000, -0.0018994900000000, 0.0001906200000000 ] - [ -0.0003377200000000, 0.0002737700000000, -0.0000878600000000 ] - [ 0.0072529500000000, -0.0005636100000000, -0.0248861500000000 ] - [ -0.0001831400000000, 0.0001442500000000, -0.0002325700000000 ] - [ -0.0030317400000000, 0.0043629800000000, 0.0126943000000000 ] - [ -0.0006558600000000, 0.0000505900000000, 0.0008301200000000 ] - [ 0.0000233400000000, -0.0008107200000000, -0.0004841000000000 ] - [ -0.0000108900000000, -0.0029526300000000, 0.0005493400000000 ] - [ 0.0000558100000000, 0.0000086800000000, -0.0001458000000000 ] - [ 0.0023726700000000, -0.0002746800000000, -0.0008106800000000 ] - [ -0.0003264300000000, 0.0001917800000000, 0.0002880400000000 ] - [ -0.0006504100000000, -0.0001148900000000, -0.0025908400000000 ] - [ -0.0000500200000000, -0.0006391000000000, 0.0004205900000000 ] - [ 0.0000396000000000, 0.0002529800000000, 0.0003721200000000 ] - [ -0.0044240300000000, 0.0017722500000000, 0.0022033300000000 ] - [ -0.0006514300000000, -0.0000853000000000, 0.0000821200000000 ] - [ -0.0002493000000000, 0.0003062800000000, -0.0009288100000000 ] - [ -0.0000593900000000, 0.0015102500000000, -0.0017734200000000 ] - [ -0.0003727200000000, 0.0009602600000000, 0.0001989300000000 ] - [ -0.0001832100000000, 0.0009147700000000, -0.0008072400000000 ] - [ 0.0005924400000000, -0.0006202500000000, 0.0001337000000000 ] - [ -0.0707991400000000, -0.0720859000000000, 0.1130098000000000 ] - [ 0.0023263900000000, -0.0006501900000000, 0.0006074300000000 ] - [ -0.0001481600000000, 0.0001331900000000, -0.0007051000000000 ] - [ 0.0002431500000000, 0.0004685900000000, -0.0000794300000000 ] - [ 0.0009690500000000, -0.0022852800000000, -0.0036624200000000 ] - [ -0.0000675500000000, 0.0000636400000000, 0.0003358300000000 ] - [ -0.0000830000000000, -0.0010625800000000, -0.0036283600000000 ] - [ -0.0008749600000000, -0.0004983600000000, 0.0007600500000000 ] - [ 0.0019836300000000, -0.0075349500000000, 0.0047015000000000 ] - [ 0.0019545600000000, 0.0041736900000000, -0.0185814400000000 ] - [ 0.0001036900000000, -0.0003015800000000, -0.0002052700000000 ] - [ -0.0000670600000000, 0.0002198200000000, 0.0005994400000000 ] - [ -0.0005423000000000, -0.0003372000000000, 0.0008482500000000 ] - [ 0.0006457200000000, -0.0006009300000000, -0.0004172700000000 ] - [ -0.0001521600000000, 0.0003379500000000, -0.0004618500000000 ] - [ -0.0008383600000000, 0.0015780100000000, 0.0005575400000000 ] - [ 0.0014256400000000, 0.0146539200000000, -0.0073502100000000 ] - [ 0.0003986500000000, 0.0000520100000000, -0.0004718500000000 ] - [ 0.0002793200000000, 0.0001227500000000, -0.0005607200000000 ] - [ -0.0018454700000000, -0.0001732300000000, -0.0018041100000000 ] - [ 0.0001034000000000, 0.0004256700000000, 0.0001868200000000 ] - [ -0.0004054300000000, -0.0005710800000000, 0.0047619200000000 ] - [ 0.0000022100000000, 0.0005784100000000, -0.0004310300000000 ] - [ 0.0009282800000000, 0.0003218300000000, -0.0004471000000000 ] - [ 0.0001100500000000, -0.0000609500000000, 0.0003158800000000 ] - [ 0.0002759000000000, 0.0004550600000000, 0.0006256100000000 ] - [ 0.0012826200000000, -0.0005292500000000, 0.0002228100000000 ] - [ -0.0009633700000000, 0.0005554400000000, -0.0002458200000000 ] - [ 0.0000844100000000, -0.0000064800000000, 0.0002399500000000 ] - [ 0.0000121700000000, -0.0000600300000000, 0.0002201000000000 ] - [ -0.0000513200000000, -0.0001251700000000, -0.0001760500000000 ] - [ 0.0001656200000000, -0.0001956200000000, 0.0011910300000000 ] - [ 0.0001226900000000, 0.0003795600000000, -0.0002669900000000 ] - [ 0.0001352400000000, 0.0000713000000000, 0.0003576800000000 ] - [ 0.0004865800000000, -0.0005128100000000, -0.0011233600000000 ] - [ 0.0006600300000000, 0.0003980500000000, -0.0018115900000000 ] - [ 0.0000189700000000, -0.0000624900000000, -0.0002542900000000 ] - [ 0.0007574500000000, -0.0013164800000000, -0.0000313100000000 ] - [ 0.0004498100000000, -0.0003292900000000, 0.0001450800000000 ] - [ 0.0003498800000000, -0.0001534600000000, 0.0000040300000000 ] - [ 0.0003295700000000, -0.0002834000000000, 0.0007352200000000 ] - [ -0.0001922100000000, 0.0004507900000000, 0.0000082100000000 ] - [ 0.0002044600000000, 0.0000327800000000, -0.0003080900000000 ] - [ -0.0005153300000000, 0.0001456600000000, 0.0002796100000000 ] - [ 0.0001953300000000, -0.0002306100000000, 0.0011272300000000 ] - [ -0.0002494600000000, 0.0000001500000000, 0.0003409000000000 ] - [ -0.0002974300000000, -0.0004859900000000, -0.0001760100000000 ] - [ -0.0000303900000000, 0.0000872800000000, -0.0000224200000000 ] - [ -0.0000752600000000, -0.0002770000000000, 0.0000946800000000 ] - [ 0.0009469700000000, 0.0010780600000000, -0.0008909600000000 ] - [ -0.0003546100000000, -0.0003920100000000, -0.0003916700000000 ] - [ -0.0000242400000000, -0.0001256700000000, -0.0008977400000000 ] - [ -0.0012910300000000, -0.0000651500000000, -0.0003917200000000 ] - [ 0.0008221700000000, 0.0005824600000000, 0.0001783900000000 ] - [ 0.0085090200000000, 0.0022840500000000, -0.0015609500000000 ] - [ 0.0001942600000000, 0.0004639500000000, 0.0002222600000000 ] - [ 0.0003357700000000, 0.0069391300000000, 0.0025158500000000 ] - [ 0.0015532400000000, -0.0004381100000000, -0.0048795100000000 ]- atom: 49 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ -0.0041238500000000, 0.0022700900000000, -0.0018277400000000 ] - [ -0.0027908800000000, 0.0021934900000000, 0.0044048500000000 ] - [ 0.0043587500000000, -0.0045910500000000, -0.0036479400000000 ] - [ -0.0036121600000000, -0.0033479200000000, 0.0019899800000000 ] - [ 0.0002853900000000, 0.0013076500000000, 0.0010292100000000 ] - [ -0.0005875900000000, 0.0010590800000000, -0.0005330100000000 ] - [ -0.0009414700000000, -0.0004946500000000, 0.0001112000000000 ] - [ 0.0000470000000000, -0.0007618400000000, -0.0002716100000000 ] - [ 0.0011714500000000, -0.0129130100000000, -0.0005164700000000 ] - [ -0.0019128300000000, 0.0006029800000000, -0.0000863300000000 ] - [ 0.0028803000000000, -0.0010678400000000, 0.0008989000000000 ] - [ -0.0052254800000000, -0.0002498100000000, -0.0002911900000000 ] - [ 0.0056020200000000, -0.0042178600000000, -0.0096536400000000 ] - [ -0.0013184300000000, 0.0002119000000000, -0.0001523100000000 ] - [ 0.0063965400000000, 0.0101305200000000, -0.0031243300000000 ] - [ -0.0032917100000000, -0.0003219100000000, -0.0024126300000000 ] - [ -0.0012609800000000, -0.0006833100000000, 0.0001125100000000 ] - [ 0.0016694700000000, 0.0015934200000000, -0.0007482500000000 ] - [ -0.0018325600000000, -0.0000991000000000, -0.0001594100000000 ] - [ 0.0019889700000000, 0.0004044300000000, 0.0001708900000000 ] - [ -0.0003154400000000, -0.0005823200000000, 0.0000527600000000 ] - [ 0.0865281000000000, -0.0412228300000000, -0.0458520000000000 ] - [ -0.0030846400000000, 0.0019770900000000, 0.0004640500000000 ] - [ 0.0013140800000000, -0.0002783800000000, -0.0000875800000000 ] - [ -0.0022729300000000, -0.0008947400000000, -0.0009777700000000 ] - [ 0.2099911200000000, -0.0081320400000000, 0.0132744300000000 ] - [ -0.0035850700000000, -0.0009429300000000, -0.0011568000000000 ] - [ 0.0013950700000000, 0.0016756400000000, -0.0010787700000000 ] - [ 0.0079854100000000, -0.0010184300000000, 0.0078383300000000 ] - [ 0.0003548300000000, 0.0017335400000000, 0.0002084300000000 ] - [ -0.0031809900000000, 0.0007798600000000, -0.0002276100000000 ] - [ -0.0043517200000000, -0.0014164400000000, -0.0009923700000000 ] - [ 0.0036543700000000, -0.0009455400000000, 0.0015418900000000 ] - [ -0.0012190900000000, 0.0001888500000000, 0.0000049900000000 ] - [ 0.0025466000000000, -0.0013435000000000, -0.0003413700000000 ] - [ -0.0014377800000000, 0.0016033400000000, 0.0009400800000000 ] - [ -0.0015619100000000, -0.0002057000000000, -0.0001220700000000 ] - [ -0.0107226900000000, 0.0037078200000000, -0.0067490700000000 ] - [ 0.0086578000000000, 0.0054077100000000, -0.0034608000000000 ] - [ 0.0009195300000000, -0.0009882900000000, -0.0003710200000000 ] - [ 0.0017267000000000, 0.0003013400000000, 0.0029830800000000 ] - [ 0.0012961600000000, 0.0028200800000000, 0.0009267100000000 ] - [ 0.0127577100000000, -0.0183399000000000, -0.0034425200000000 ] - [ 0.0102598200000000, 0.0018967800000000, 0.0168130900000000 ] - [ -0.0004892100000000, 0.0024524900000000, -0.0019970400000000 ] - [ 0.0011874400000000, 0.0000435100000000, 0.0006641800000000 ] - [ -0.0005468300000000, -0.0004707100000000, 0.0000902000000000 ] - [ 0.0006667300000000, 0.0000192500000000, 0.0003573700000000 ] - [ -0.3713397400000000, 0.0685540800000000, 0.0459779800000000 ] - [ 0.0028910700000000, 0.0005016000000000, 0.0009026900000000 ] - [ -0.0001225100000000, -0.0040929600000000, -0.0009499400000000 ] - [ 0.0012440000000000, 0.0005209700000000, 0.0002653300000000 ] - [ 0.0009886700000000, -0.0007140200000000, 0.0003819400000000 ] - [ 0.0008614400000000, -0.0005379300000000, 0.0000684900000000 ] - [ -0.0020092900000000, -0.0004992500000000, 0.0004730700000000 ] - [ -0.0004423600000000, -0.0000080000000000, -0.0003990700000000 ] - [ 0.0014371400000000, -0.0005252300000000, 0.0004705400000000 ] - [ 0.0017987600000000, 0.0005026900000000, 0.0008932600000000 ] - [ -0.0060205900000000, -0.0004630400000000, 0.0004757600000000 ] - [ -0.0025181500000000, 0.0012439100000000, -0.0007504900000000 ] - [ 0.0146820200000000, 0.0119216300000000, -0.0077697200000000 ] - [ -0.0018840400000000, 0.0023963200000000, 0.0008932700000000 ] - [ -0.0010669100000000, -0.0025248100000000, 0.0021185800000000 ] - [ 0.0023725600000000, 0.0001898700000000, -0.0002922700000000 ] - [ 0.0023363300000000, -0.0001599000000000, -0.0005099500000000 ] - [ -0.0051439100000000, -0.0001415200000000, -0.0006212700000000 ] - [ 0.0024998500000000, 0.0005467000000000, 0.0002466100000000 ] - [ 0.0011021600000000, -0.0006259000000000, 0.0003632700000000 ] - [ 0.0029204300000000, 0.0003195100000000, -0.0001692600000000 ] - [ 0.0011781500000000, -0.0000689900000000, 0.0000618800000000 ] - [ 0.0014948000000000, 0.0005368800000000, 0.0003762800000000 ] - [ 0.0073369300000000, 0.0009502400000000, 0.0007689200000000 ] - [ -0.0005493400000000, -0.0005060500000000, -0.0002192600000000 ] - [ -0.0005715700000000, 0.0023200800000000, -0.0005779800000000 ] - [ 0.0007128000000000, -0.0008021600000000, 0.0001847200000000 ] - [ 0.0002374200000000, -0.0000426300000000, -0.0000295100000000 ] - [ 0.0014336400000000, 0.0010339700000000, 0.0005460800000000 ] - [ -0.0008266200000000, 0.0007015200000000, -0.0004198200000000 ] - [ 0.0010482700000000, -0.0003204200000000, -0.0002478300000000 ] - [ 0.0023886400000000, 0.0003804400000000, -0.0141223600000000 ] - [ 0.0015157800000000, -0.0004324700000000, -0.0007289300000000 ] - [ -0.0002664800000000, 0.0002644800000000, -0.0000346500000000 ] - [ 0.0025617300000000, -0.0032765100000000, 0.0001263100000000 ] - [ -0.0008019800000000, 0.0006366000000000, 0.0003268900000000 ] - [ 0.0304660600000000, -0.0027510600000000, 0.0043128700000000 ] - [ -0.0018354800000000, -0.0011766800000000, -0.0009404700000000 ] - [ 0.0016453800000000, -0.0007480800000000, 0.0006808300000000 ] - [ 0.0021550700000000, 0.0004613500000000, 0.0039053800000000 ] - [ -0.0013069900000000, -0.0014529200000000, 0.0011794500000000 ] - [ -0.0050619200000000, 0.0029188300000000, 0.0018608300000000 ] - [ 0.0006815600000000, -0.0001382200000000, 0.0007718200000000 ] - [ 0.0006700400000000, 0.0001925700000000, -0.0002876800000000 ] - [ 0.0002279400000000, -0.0000311600000000, -0.0001684300000000 ] - [ 0.0002404000000000, 0.0009054000000000, -0.0000678100000000 ] - [ 0.0006618000000000, -0.0010144300000000, -0.0003040300000000 ] - [ -0.0022397700000000, -0.0001938800000000, -0.0010600500000000 ] - [ -0.0013762800000000, -0.0021406500000000, 0.0001788200000000 ] - [ 0.0022903000000000, -0.0001151100000000, -0.0008769100000000 ] - [ -0.0007258700000000, 0.0003152800000000, 0.0003691100000000 ] - [ 0.0005422400000000, -0.0000672300000000, 0.0001312600000000 ] - [ -0.0013855900000000, 0.0005102900000000, -0.0007195300000000 ] - [ -0.0010158700000000, -0.0123630600000000, -0.0024845800000000 ] - [ -0.0007113700000000, 0.0005770000000000, -0.0000580900000000 ] - [ -0.0013758700000000, -0.0003188100000000, 0.0009021600000000 ]- atom: 49 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ 0.0045613400000000, -0.0024657800000000, 0.0019118100000000 ] - [ 0.0023278700000000, -0.0019760200000000, -0.0044693300000000 ] - [ -0.0039725100000000, 0.0047345600000000, 0.0036764900000000 ] - [ 0.0031489200000000, 0.0031430400000000, -0.0020977600000000 ] - [ 0.0001611500000000, -0.0014999600000000, -0.0009245900000000 ] - [ 0.0001236900000000, -0.0008484600000000, 0.0004364100000000 ] - [ 0.0013929000000000, 0.0006973300000000, -0.0000156900000000 ] - [ -0.0004912700000000, 0.0005535300000000, 0.0001777300000000 ] - [ -0.0006385200000000, 0.0131586800000000, 0.0004791600000000 ] - [ 0.0014077700000000, -0.0002761600000000, 0.0001104000000000 ] - [ -0.0025849400000000, 0.0015556600000000, -0.0003080700000000 ] - [ 0.0054998200000000, -0.0002486000000000, 0.0008750100000000 ] - [ -0.0050504800000000, 0.0038748900000000, 0.0096054900000000 ] - [ 0.0008155600000000, -0.0005307400000000, 0.0001720100000000 ] - [ -0.0066183800000000, -0.0095990400000000, 0.0025144700000000 ] - [ 0.0029954000000000, -0.0001764200000000, 0.0018295800000000 ] - [ 0.0017512500000000, 0.0010067200000000, -0.0001346400000000 ] - [ -0.0021667300000000, -0.0012603400000000, 0.0007557400000000 ] - [ 0.0021088000000000, 0.0005919600000000, 0.0007457000000000 ] - [ -0.0016941100000000, -0.0008934800000000, 0.0004126500000000 ] - [ 0.0008089300000000, 0.0002611500000000, -0.0000767000000000 ] - [ -0.0907591100000000, 0.0436387800000000, 0.0490341600000000 ] - [ 0.0027903700000000, -0.0014843100000000, -0.0010592700000000 ] - [ -0.0015919900000000, -0.0002181400000000, -0.0004967200000000 ] - [ 0.0027089500000000, 0.0012535300000000, 0.0008403800000000 ] - [ -0.1966459800000000, 0.0070669600000000, -0.0124345200000000 ] - [ 0.0035176600000000, 0.0017936000000000, 0.0003849300000000 ] - [ -0.0013334400000000, -0.0008073200000000, 0.0018409200000000 ] - [ -0.0083958500000000, 0.0006490200000000, -0.0076620700000000 ] - [ -0.0002931400000000, -0.0025847900000000, 0.0005572400000000 ] - [ 0.0027232600000000, -0.0004165500000000, 0.0003601700000000 ] - [ 0.0042874500000000, 0.0005506200000000, 0.0002344200000000 ] - [ -0.0031888800000000, 0.0012998100000000, -0.0016611500000000 ] - [ 0.0016566200000000, -0.0005429800000000, -0.0001391500000000 ] - [ -0.0026031000000000, 0.0022019400000000, -0.0004129100000000 ] - [ 0.0014653800000000, -0.0007399100000000, -0.0001820000000000 ] - [ 0.0011109000000000, -0.0001513000000000, 0.0002561900000000 ] - [ 0.0107573600000000, -0.0045814800000000, 0.0075205000000000 ] - [ -0.0090605500000000, -0.0049676000000000, 0.0035562000000000 ] - [ -0.0009606600000000, 0.0001225000000000, -0.0003910100000000 ] - [ -0.0027041600000000, -0.0011135500000000, -0.0032335700000000 ] - [ -0.0022749700000000, -0.0019863100000000, -0.0011853700000000 ] - [ -0.0125046900000000, 0.0180430400000000, 0.0039121100000000 ] - [ -0.0103931200000000, -0.0017902400000000, -0.0166317400000000 ] - [ 0.0001585100000000, -0.0025191900000000, 0.0018485000000000 ] - [ -0.0006978900000000, -0.0008207500000000, -0.0006942300000000 ] - [ 0.0005361700000000, 0.0008899900000000, -0.0006118400000000 ] - [ -0.0003410300000000, 0.0000650500000000, -0.0002253100000000 ] - [ 0.3623411000000000, -0.0708665900000000, -0.0515061600000000 ] - [ -0.0023957700000000, 0.0002795300000000, -0.0009380100000000 ] - [ 0.0001114400000000, 0.0036465100000000, 0.0004228100000000 ] - [ -0.0012320400000000, -0.0009380100000000, 0.0002540600000000 ] - [ -0.0000079600000000, -0.0001055800000000, -0.0001163700000000 ] - [ -0.0002990300000000, -0.0000947100000000, 0.0001430400000000 ] - [ 0.0022761200000000, -0.0001977400000000, 0.0008408400000000 ] - [ -0.0000485700000000, 0.0007844000000000, 0.0004275900000000 ] - [ -0.0011080000000000, 0.0004365900000000, -0.0003354100000000 ] - [ -0.0023889800000000, -0.0000087800000000, 0.0005516100000000 ] - [ 0.0053914900000000, -0.0000337600000000, 0.0009602400000000 ] - [ 0.0025113200000000, -0.0011586800000000, 0.0001856700000000 ] - [ -0.0149284600000000, -0.0123473700000000, 0.0073598100000000 ] - [ 0.0013105100000000, -0.0017558400000000, -0.0011061700000000 ] - [ 0.0005688200000000, 0.0017349200000000, -0.0020740300000000 ] - [ -0.0017646500000000, 0.0003053300000000, -0.0011497000000000 ] - [ -0.0023310300000000, 0.0000803200000000, -0.0000513800000000 ] - [ 0.0048516800000000, -0.0005231400000000, -0.0006932000000000 ] - [ -0.0024890900000000, -0.0001182400000000, 0.0002807100000000 ] - [ -0.0001209400000000, 0.0014372700000000, -0.0001011900000000 ] - [ -0.0031884700000000, 0.0003775500000000, -0.0011482400000000 ] - [ -0.0006152500000000, 0.0006967500000000, 0.0001503400000000 ] - [ -0.0014893600000000, -0.0006132300000000, 0.0001853300000000 ] - [ -0.0070756100000000, -0.0002569300000000, 0.0005488200000000 ] - [ -0.0004302800000000, -0.0003127600000000, -0.0000444700000000 ] - [ -0.0004050200000000, -0.0015059100000000, 0.0003117400000000 ] - [ -0.0007071900000000, 0.0008766300000000, 0.0003771600000000 ] - [ -0.0005581500000000, 0.0001262000000000, -0.0001026600000000 ] - [ -0.0017506900000000, -0.0011154700000000, -0.0006783200000000 ] - [ 0.0013173100000000, -0.0014787700000000, 0.0003836900000000 ] - [ -0.0010474500000000, 0.0007464800000000, -0.0002759200000000 ] - [ -0.0020127100000000, -0.0002802900000000, 0.0142501600000000 ] - [ -0.0009120700000000, -0.0000651900000000, -0.0007154800000000 ] - [ 0.0007531000000000, 0.0005142800000000, 0.0000019300000000 ] - [ -0.0025685100000000, 0.0028695800000000, -0.0006530800000000 ] - [ 0.0008065200000000, -0.0010601200000000, 0.0001957000000000 ] - [ -0.0299128500000000, 0.0019561900000000, -0.0040462000000000 ] - [ 0.0023900800000000, 0.0005412400000000, 0.0011688600000000 ] - [ -0.0013595600000000, 0.0000509200000000, 0.0006344000000000 ] - [ -0.0026380900000000, 0.0003164400000000, -0.0038832600000000 ] - [ 0.0016329200000000, 0.0013539100000000, -0.0010296400000000 ] - [ 0.0044221900000000, -0.0024214900000000, -0.0004051900000000 ] - [ -0.0012743100000000, -0.0003586200000000, 0.0006720100000000 ] - [ -0.0006683100000000, -0.0001170100000000, -0.0002742100000000 ] - [ -0.0007852000000000, -0.0005996300000000, -0.0000429000000000 ] - [ -0.0007983900000000, -0.0002754200000000, -0.0001430800000000 ] - [ -0.0011416300000000, 0.0002341800000000, 0.0003411400000000 ] - [ 0.0028241000000000, 0.0006858600000000, -0.0003861100000000 ] - [ 0.0013665700000000, 0.0020434400000000, -0.0007361500000000 ] - [ -0.0025611200000000, -0.0005786100000000, -0.0004388900000000 ] - [ 0.0007337600000000, 0.0001082400000000, 0.0001531600000000 ] - [ 0.0004489100000000, 0.0008811100000000, 0.0001361900000000 ] - [ 0.0010989100000000, 0.0001864200000000, -0.0005981800000000 ] - [ 0.0016619700000000, 0.0129068300000000, 0.0027007000000000 ] - [ 0.0007053400000000, -0.0006516300000000, 0.0006176000000000 ] - [ 0.0016400700000000, 0.0010094300000000, 0.0004175200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009650700000000, 0.0007647300000000, 0.0007573300000000 ] - [ 0.0014514000000000, 0.0015703900000000, -0.0020438600000000 ] - [ -0.0017875100000000, 0.0032139900000000, -0.0010843500000000 ] - [ -0.0008304000000000, 0.0012071000000000, 0.0000279200000000 ] - [ 0.0013260700000000, -0.0027686100000000, -0.0013044700000000 ] - [ 0.0006152100000000, -0.0010723300000000, 0.0003643300000000 ] - [ -0.0000206600000000, -0.0006387200000000, 0.0001089300000000 ] - [ -0.0010637400000000, -0.0015504500000000, -0.0005790400000000 ] - [ -0.0029092000000000, -0.0008703900000000, 0.0010031400000000 ] - [ 0.0000994400000000, -0.0004191200000000, 0.0000782800000000 ] - [ -0.0000019100000000, 0.0000121300000000, 0.0009002500000000 ] - [ 0.0004023800000000, 0.0007039100000000, 0.0003604300000000 ] - [ -0.0007886500000000, 0.0015129200000000, -0.0005321300000000 ] - [ -0.0000154800000000, -0.0008600300000000, 0.0001118300000000 ] - [ 0.0015932400000000, -0.0064429700000000, 0.0013100800000000 ] - [ -0.0000645300000000, 0.0007192500000000, -0.0005160200000000 ] - [ -0.0007867600000000, -0.0007996400000000, -0.0000605800000000 ] - [ -0.0001616800000000, 0.0012840100000000, 0.0023484900000000 ] - [ 0.0003879700000000, 0.0001617800000000, 0.0000905700000000 ] - [ -0.0002295600000000, -0.0038560300000000, 0.0003025600000000 ] - [ 0.0003276200000000, -0.0009672600000000, -0.0000303900000000 ] - [ -0.0393105400000000, 0.0422811700000000, 0.0283898800000000 ] - [ 0.0005531800000000, -0.0000852100000000, 0.0000507300000000 ] - [ -0.0003855400000000, -0.0016475500000000, -0.0003704300000000 ] - [ -0.0000793400000000, 0.0002390500000000, -0.0010564600000000 ] - [ -0.0098670600000000, 0.0248546700000000, 0.0012560600000000 ] - [ -0.0006319200000000, 0.0010126900000000, -0.0008748200000000 ] - [ 0.0002894900000000, -0.0009364200000000, 0.0017839800000000 ] - [ -0.0007893200000000, 0.0030522000000000, -0.0010742100000000 ] - [ 0.0002352800000000, -0.0031459900000000, 0.0004534500000000 ] - [ 0.0000378900000000, 0.0001741000000000, 0.0002662500000000 ] - [ -0.0000234200000000, 0.0003406500000000, -0.0002293400000000 ] - [ -0.0005883400000000, -0.0006167600000000, -0.0000334100000000 ] - [ 0.0003335200000000, -0.0013126900000000, 0.0001011900000000 ] - [ -0.0034805000000000, -0.0032203300000000, 0.0016083400000000 ] - [ 0.0010684600000000, 0.0011931700000000, 0.0001115300000000 ] - [ -0.0000542600000000, -0.0008969100000000, 0.0000036200000000 ] - [ 0.0013409500000000, 0.0006964900000000, 0.0016143800000000 ] - [ -0.0028173800000000, -0.0109594000000000, 0.0056375200000000 ] - [ -0.0003752600000000, -0.0023903800000000, -0.0004340400000000 ] - [ -0.0004463800000000, -0.0011198000000000, -0.0000203700000000 ] - [ 0.0006888500000000, 0.0005848000000000, 0.0002666900000000 ] - [ -0.0144388700000000, 0.0058510000000000, 0.0025773700000000 ] - [ 0.0003589500000000, -0.0057188400000000, -0.0011892700000000 ] - [ 0.0004911300000000, 0.0003865500000000, -0.0006264300000000 ] - [ 0.0003505800000000, -0.0004248100000000, 0.0002221800000000 ] - [ 0.0001505600000000, 0.0014141200000000, -0.0006225800000000 ] - [ 0.0002086700000000, 0.0004494600000000, -0.0000172700000000 ] - [ 0.0710763600000000, -0.0690712400000000, -0.0381677500000000 ] - [ 0.0001469500000000, -0.0001454900000000, -0.0000945800000000 ] - [ -0.0008422600000000, 0.0026732500000000, 0.0004237000000000 ] - [ 0.0000069800000000, -0.0005625900000000, 0.0002904200000000 ] - [ 0.0002624000000000, 0.0004103600000000, -0.0000826600000000 ] - [ 0.0001243300000000, 0.0002374200000000, 0.0001809300000000 ] - [ 0.0000428800000000, -0.0000385300000000, 0.0004396300000000 ] - [ -0.0003049500000000, 0.0012686500000000, 0.0003596700000000 ] - [ -0.0001215900000000, 0.0000901700000000, -0.0000164500000000 ] - [ -0.0000430000000000, 0.0002283800000000, 0.0005828700000000 ] - [ -0.0000787500000000, -0.0014608000000000, 0.0009778400000000 ] - [ -0.0004623000000000, -0.0013964300000000, 0.0011279600000000 ] - [ 0.0045490000000000, -0.0043884100000000, -0.0011422100000000 ] - [ 0.0003667300000000, -0.0001163400000000, 0.0004015800000000 ] - [ -0.0010189200000000, 0.0006366400000000, -0.0019639900000000 ] - [ 0.0003541000000000, 0.0002773300000000, -0.0005702400000000 ] - [ -0.0004596300000000, -0.0005116700000000, -0.0003240800000000 ] - [ 0.0011999000000000, 0.0056025400000000, -0.0014690800000000 ] - [ 0.0001468000000000, -0.0004334800000000, 0.0003075800000000 ] - [ 0.0000041800000000, 0.0006708200000000, -0.0001675500000000 ] - [ -0.0001721900000000, -0.0000381400000000, -0.0007493000000000 ] - [ 0.0001001900000000, 0.0006612900000000, 0.0000221200000000 ] - [ 0.0002063900000000, -0.0005421700000000, 0.0005646700000000 ] - [ -0.0004255700000000, -0.0001558000000000, 0.0006980600000000 ] - [ -0.0004680300000000, 0.0004386800000000, 0.0000689300000000 ] - [ 0.0011185900000000, 0.0011584400000000, -0.0003170000000000 ] - [ -0.0003363000000000, 0.0007251500000000, 0.0002593500000000 ] - [ -0.0003458800000000, 0.0005999000000000, -0.0001034700000000 ] - [ 0.0009822200000000, 0.0006987100000000, 0.0004806700000000 ] - [ 0.0009828400000000, -0.0000049200000000, -0.0009829600000000 ] - [ -0.0003343400000000, -0.0005388800000000, -0.0000553300000000 ] - [ -0.0001970000000000, -0.0041043400000000, 0.0011729100000000 ] - [ 0.0001133500000000, 0.0001598800000000, -0.0006751300000000 ] - [ 0.0004092700000000, 0.0015598200000000, -0.0002784700000000 ] - [ -0.0006150000000000, -0.0007849500000000, -0.0005804000000000 ] - [ 0.0001446600000000, 0.0010392900000000, 0.0003876300000000 ] - [ -0.0016258200000000, -0.0051205300000000, -0.0002648000000000 ] - [ 0.0004821100000000, -0.0024141200000000, -0.0008127100000000 ] - [ -0.0002895800000000, -0.0003725000000000, 0.0007498100000000 ] - [ 0.0001720600000000, -0.0006768800000000, -0.0004731700000000 ] - [ -0.0002557300000000, 0.0013691700000000, -0.0027353500000000 ] - [ 0.0023841000000000, 0.0025720600000000, -0.0000392600000000 ] - [ -0.0004121400000000, 0.0001451200000000, 0.0006299800000000 ] - [ 0.0000034600000000, 0.0004177000000000, -0.0002902800000000 ] - [ -0.0000406000000000, 0.0005841000000000, -0.0002208100000000 ] - [ -0.0002772100000000, 0.0006992300000000, 0.0000958300000000 ] - [ -0.0010074100000000, -0.0003975000000000, 0.0001052500000000 ] - [ 0.0007429500000000, 0.0003666800000000, -0.0006428800000000 ] - [ 0.0001848400000000, 0.0043380300000000, -0.0006071700000000 ] - [ -0.0001615700000000, -0.0003456200000000, -0.0007084800000000 ] - [ 0.0002881100000000, 0.0029587300000000, 0.0002323100000000 ] - [ -0.0002658000000000, 0.0002477400000000, -0.0003047000000000 ] - [ -0.0000622200000000, 0.0012394600000000, -0.0004560300000000 ] - [ -0.0081869800000000, 0.0155888100000000, 0.0045331500000000 ] - [ 0.0001985300000000, 0.0010091700000000, 0.0003966700000000 ] - [ 0.0006887600000000, 0.0019889200000000, 0.0003989300000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005012600000000, -0.0009893900000000, -0.0006608200000000 ] - [ -0.0019048600000000, -0.0013760300000000, 0.0019489200000000 ] - [ 0.0021702600000000, -0.0030865600000000, 0.0010768800000000 ] - [ 0.0003742300000000, -0.0014242000000000, -0.0001225300000000 ] - [ -0.0008669700000000, 0.0025550500000000, 0.0013896200000000 ] - [ -0.0010612700000000, 0.0012796800000000, -0.0004576400000000 ] - [ 0.0004740400000000, 0.0008504300000000, -0.0000150100000000 ] - [ 0.0006035700000000, 0.0013453500000000, 0.0004809800000000 ] - [ 0.0033822600000000, 0.0012448500000000, -0.0010134100000000 ] - [ -0.0005985300000000, 0.0007402200000000, -0.0000561000000000 ] - [ 0.0002835800000000, 0.0004777400000000, -0.0003170000000000 ] - [ -0.0001136500000000, -0.0012036400000000, 0.0002276400000000 ] - [ 0.0012666700000000, -0.0018056200000000, 0.0005537900000000 ] - [ -0.0004846000000000, 0.0005351600000000, -0.0000912500000000 ] - [ -0.0019144800000000, 0.0069379100000000, -0.0018907100000000 ] - [ -0.0002144000000000, -0.0012173200000000, -0.0000699700000000 ] - [ 0.0012922700000000, 0.0011214100000000, 0.0000393600000000 ] - [ -0.0003426800000000, -0.0009445500000000, -0.0023141200000000 ] - [ -0.0000973300000000, 0.0003401400000000, 0.0004964000000000 ] - [ 0.0005118400000000, 0.0033582400000000, 0.0002880800000000 ] - [ 0.0001745000000000, 0.0006430200000000, 0.0000086600000000 ] - [ 0.0376294400000000, -0.0426301800000000, -0.0276486200000000 ] - [ -0.0008311600000000, 0.0005853800000000, -0.0006341000000000 ] - [ 0.0000960100000000, 0.0011512300000000, -0.0002167300000000 ] - [ 0.0005312100000000, 0.0001124100000000, 0.0009226300000000 ] - [ 0.0093195300000000, -0.0250768400000000, -0.0015347300000000 ] - [ 0.0005973300000000, -0.0001370100000000, 0.0001138200000000 ] - [ -0.0002506800000000, 0.0017965200000000, -0.0010297800000000 ] - [ 0.0003483500000000, -0.0034181900000000, 0.0012326300000000 ] - [ -0.0001988200000000, 0.0022795700000000, 0.0003134900000000 ] - [ -0.0004806500000000, 0.0001704300000000, -0.0001316500000000 ] - [ -0.0000099500000000, -0.0012000000000000, -0.0005264900000000 ] - [ 0.0010219200000000, 0.0009794700000000, -0.0001037600000000 ] - [ 0.0001166600000000, 0.0009586100000000, -0.0002334900000000 ] - [ 0.0034618800000000, 0.0040907600000000, -0.0023820800000000 ] - [ -0.0010247000000000, -0.0003202200000000, 0.0006477900000000 ] - [ -0.0003856700000000, 0.0005439300000000, 0.0001300500000000 ] - [ -0.0013046900000000, -0.0015524300000000, -0.0008666600000000 ] - [ 0.0023655400000000, 0.0112475700000000, -0.0054759700000000 ] - [ 0.0003303200000000, 0.0015235800000000, -0.0003270100000000 ] - [ -0.0005463200000000, 0.0003021700000000, -0.0002614400000000 ] - [ -0.0016703100000000, 0.0002198800000000, -0.0005340300000000 ] - [ 0.0146008100000000, -0.0058136800000000, -0.0020517800000000 ] - [ -0.0007407300000000, 0.0057963300000000, 0.0009940700000000 ] - [ -0.0008125400000000, -0.0004818200000000, 0.0004966500000000 ] - [ 0.0001385100000000, -0.0003589000000000, -0.0002558700000000 ] - [ -0.0001556400000000, -0.0009910800000000, 0.0000987700000000 ] - [ 0.0001155200000000, -0.0003639300000000, 0.0001493200000000 ] - [ -0.0681992200000000, 0.0685574500000000, 0.0362285200000000 ] - [ 0.0003367600000000, 0.0009282300000000, 0.0000578000000000 ] - [ 0.0008393700000000, -0.0030880300000000, -0.0009483200000000 ] - [ -0.0000022300000000, 0.0001362600000000, 0.0002319000000000 ] - [ 0.0007233800000000, -0.0012283900000000, 0.0003490100000000 ] - [ 0.0004334900000000, -0.0008644900000000, 0.0000332600000000 ] - [ 0.0002362500000000, -0.0006559700000000, 0.0008793700000000 ] - [ -0.0001819500000000, -0.0004893400000000, -0.0003303900000000 ] - [ 0.0004442600000000, -0.0001752100000000, 0.0001460400000000 ] - [ -0.0005560200000000, 0.0002695800000000, 0.0008640400000000 ] - [ -0.0005136100000000, 0.0009653200000000, 0.0004582200000000 ] - [ 0.0004662900000000, 0.0014821400000000, -0.0016960100000000 ] - [ -0.0051243600000000, 0.0037021400000000, 0.0009424000000000 ] - [ -0.0009194900000000, 0.0007329600000000, -0.0006162800000000 ] - [ 0.0005379900000000, -0.0014139600000000, 0.0020023300000000 ] - [ 0.0002389500000000, 0.0002201900000000, -0.0008763000000000 ] - [ 0.0004556500000000, 0.0004447800000000, -0.0002345000000000 ] - [ -0.0014758900000000, -0.0063629100000000, 0.0001545800000000 ] - [ -0.0001464000000000, 0.0008528800000000, 0.0002181200000000 ] - [ 0.0009810900000000, 0.0001499100000000, 0.0004321800000000 ] - [ -0.0001093300000000, 0.0007357000000000, -0.0005679900000000 ] - [ 0.0004579300000000, -0.0000315100000000, 0.0001919900000000 ] - [ -0.0002073300000000, 0.0004690600000000, -0.0000065900000000 ] - [ 0.0007018300000000, 0.0008518500000000, 0.0006197100000000 ] - [ -0.0005186400000000, -0.0012544100000000, -0.0003341300000000 ] - [ -0.0021121800000000, -0.0003424900000000, 0.0000506800000000 ] - [ 0.0003341600000000, -0.0006505300000000, 0.0003015900000000 ] - [ 0.0000189600000000, -0.0005140600000000, -0.0000317700000000 ] - [ -0.0013129200000000, -0.0007878800000000, -0.0006154700000000 ] - [ -0.0004958200000000, -0.0007726700000000, 0.0009594300000000 ] - [ 0.0003274900000000, 0.0009557700000000, -0.0004692900000000 ] - [ 0.0005482700000000, 0.0041777800000000, -0.0010784800000000 ] - [ 0.0004828300000000, -0.0006555500000000, -0.0007700700000000 ] - [ 0.0000794300000000, -0.0007781400000000, 0.0002426000000000 ] - [ 0.0006053100000000, 0.0003592600000000, 0.0000573400000000 ] - [ -0.0001354000000000, -0.0014578000000000, 0.0001322400000000 ] - [ 0.0026391700000000, 0.0042837400000000, 0.0005387400000000 ] - [ 0.0000814600000000, 0.0017749900000000, 0.0010228300000000 ] - [ 0.0005633300000000, -0.0003263100000000, 0.0005683800000000 ] - [ -0.0006621800000000, 0.0014594500000000, 0.0005085000000000 ] - [ 0.0005785400000000, -0.0014499700000000, 0.0028517400000000 ] - [ -0.0029565000000000, -0.0020600500000000, 0.0014761900000000 ] - [ -0.0001882600000000, -0.0006422100000000, 0.0008149100000000 ] - [ -0.0000053800000000, -0.0003464900000000, -0.0002700600000000 ] - [ -0.0005219000000000, -0.0012140900000000, 0.0000095500000000 ] - [ -0.0002844600000000, -0.0000664700000000, -0.0003101200000000 ] - [ 0.0005141000000000, -0.0003850200000000, -0.0000720600000000 ] - [ -0.0001400600000000, 0.0001257800000000, -0.0007992700000000 ] - [ -0.0001847700000000, -0.0043986700000000, 0.0000451900000000 ] - [ -0.0001193900000000, -0.0003553200000000, -0.0006060500000000 ] - [ -0.0002850500000000, -0.0025415000000000, 0.0002947700000000 ] - [ 0.0012466600000000, 0.0005665500000000, 0.0005673400000000 ] - [ -0.0002119800000000, -0.0005418900000000, -0.0008622300000000 ] - [ 0.0086060900000000, -0.0147688100000000, -0.0042279700000000 ] - [ -0.0001973300000000, -0.0010869700000000, 0.0001674700000000 ] - [ -0.0004053700000000, -0.0012901200000000, 0.0009175800000000 ]- atom: 49 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ -0.0001639600000000, 0.0008533900000000, 0.0005376700000000 ] - [ 0.0014597500000000, -0.0005215200000000, -0.0028405300000000 ] - [ -0.0023747600000000, -0.0001854700000000, 0.0025326200000000 ] - [ 0.0017882800000000, 0.0017417400000000, 0.0000799100000000 ] - [ 0.0005465900000000, -0.0011720200000000, -0.0006272900000000 ] - [ -0.0002175800000000, -0.0001846800000000, 0.0000736900000000 ] - [ 0.0005777700000000, 0.0001927500000000, -0.0000831300000000 ] - [ -0.0004902900000000, -0.0002946300000000, 0.0002978400000000 ] - [ 0.0002623100000000, 0.0071841700000000, 0.0005702900000000 ] - [ -0.0000948100000000, 0.0000632200000000, -0.0000953300000000 ] - [ 0.0000385400000000, 0.0008557200000000, -0.0007172500000000 ] - [ 0.0012812800000000, -0.0001520000000000, 0.0005463000000000 ] - [ -0.0012796800000000, -0.0015155000000000, -0.0041302200000000 ] - [ -0.0000020300000000, -0.0002471100000000, 0.0001127400000000 ] - [ -0.0021703300000000, -0.0034534300000000, 0.0020710000000000 ] - [ 0.0000908400000000, 0.0001459500000000, -0.0006038000000000 ] - [ 0.0000439200000000, -0.0000859300000000, 0.0005474100000000 ] - [ -0.0007748400000000, 0.0013843000000000, -0.0012562100000000 ] - [ 0.0004385300000000, 0.0001190800000000, 0.0003638900000000 ] - [ -0.0003583600000000, -0.0009457800000000, 0.0005222400000000 ] - [ 0.0003731700000000, -0.0002755600000000, -0.0000976300000000 ] - [ -0.0614184700000000, 0.0365328500000000, 0.0567148800000000 ] - [ 0.0006372700000000, -0.0001759800000000, -0.0001918500000000 ] - [ -0.0003564500000000, -0.0004146800000000, -0.0005316800000000 ] - [ 0.0001139600000000, 0.0004996700000000, -0.0010496600000000 ] - [ -0.0282774800000000, 0.0027667200000000, 0.0229875400000000 ] - [ 0.0009764800000000, 0.0004231300000000, 0.0004329800000000 ] - [ -0.0003040900000000, 0.0005291100000000, 0.0006112000000000 ] - [ -0.0016653600000000, 0.0005511900000000, -0.0128117100000000 ] - [ 0.0000358600000000, -0.0013943900000000, 0.0004651000000000 ] - [ 0.0003053600000000, 0.0001603200000000, 0.0002657000000000 ] - [ -0.0000992500000000, -0.0004629400000000, -0.0013122600000000 ] - [ -0.0000322600000000, -0.0005649200000000, -0.0021402600000000 ] - [ 0.0004657000000000, -0.0005325600000000, 0.0000335500000000 ] - [ -0.0005790800000000, 0.0008684900000000, 0.0009438000000000 ] - [ 0.0005012200000000, -0.0000209900000000, -0.0001514500000000 ] - [ -0.0000363600000000, -0.0003270800000000, 0.0000809200000000 ] - [ 0.0017914400000000, -0.0007335300000000, 0.0026986700000000 ] - [ -0.0047274300000000, -0.0013451300000000, 0.0054392100000000 ] - [ -0.0001987300000000, -0.0009001700000000, -0.0005122800000000 ] - [ 0.0001037100000000, -0.0006773100000000, 0.0012553000000000 ] - [ -0.0012840800000000, -0.0007697400000000, -0.0008733000000000 ] - [ -0.0080807500000000, 0.0084220700000000, -0.0028816000000000 ] - [ 0.0092181600000000, -0.0004850200000000, -0.0002777200000000 ] - [ -0.0002044000000000, -0.0011431600000000, 0.0014471600000000 ] - [ 0.0001451500000000, -0.0003430400000000, -0.0003374300000000 ] - [ 0.0001089000000000, 0.0003825800000000, -0.0003443300000000 ] - [ 0.0000900500000000, 0.0000946000000000, -0.0000139600000000 ] - [ 0.1199236900000000, -0.0508938200000000, -0.0848874500000000 ] - [ -0.0004270000000000, 0.0002820100000000, 0.0003763200000000 ] - [ -0.0001271200000000, 0.0014184300000000, 0.0000115000000000 ] - [ -0.0000722100000000, -0.0001694500000000, 0.0004145000000000 ] - [ 0.0003305700000000, -0.0002319500000000, 0.0000012200000000 ] - [ 0.0001940600000000, -0.0002209000000000, 0.0001560700000000 ] - [ 0.0004922800000000, -0.0005262100000000, 0.0009867500000000 ] - [ -0.0002356800000000, 0.0006135700000000, 0.0002713200000000 ] - [ -0.0001233700000000, 0.0000594800000000, -0.0000154200000000 ] - [ -0.0005336500000000, 0.0000605300000000, 0.0004224900000000 ] - [ 0.0005712200000000, -0.0004616100000000, 0.0037413200000000 ] - [ -0.0003723000000000, -0.0011992200000000, 0.0029102000000000 ] - [ -0.0119146300000000, -0.0073441000000000, 0.0003802100000000 ] - [ -0.0000522200000000, 0.0013807900000000, 0.0009159100000000 ] - [ -0.0000588900000000, -0.0002034400000000, -0.0011946000000000 ] - [ 0.0003208400000000, 0.0001089000000000, -0.0004811000000000 ] - [ -0.0004594600000000, -0.0001226300000000, -0.0004980300000000 ] - [ 0.0010556300000000, 0.0001664100000000, -0.0021673800000000 ] - [ -0.0003780500000000, 0.0002628200000000, -0.0001178600000000 ] - [ 0.0003436400000000, 0.0005001200000000, 0.0002861900000000 ] - [ -0.0002469300000000, 0.0002988500000000, -0.0005042100000000 ] - [ 0.0001218900000000, 0.0003453400000000, 0.0000241700000000 ] - [ -0.0001327400000000, -0.0004077800000000, 0.0008036900000000 ] - [ -0.0011318700000000, 0.0002081500000000, 0.0004411700000000 ] - [ -0.0004913900000000, -0.0001879200000000, 0.0000035000000000 ] - [ -0.0001348400000000, 0.0005015200000000, -0.0010182000000000 ] - [ -0.0001916400000000, 0.0003805400000000, 0.0002260200000000 ] - [ -0.0002965900000000, 0.0001953000000000, -0.0001053800000000 ] - [ 0.0009335200000000, 0.0006488100000000, 0.0003224500000000 ] - [ 0.0003457000000000, -0.0012720600000000, -0.0000757600000000 ] - [ -0.0005195500000000, 0.0002990800000000, 0.0000759100000000 ] - [ -0.0088022500000000, -0.0002546500000000, 0.0150600100000000 ] - [ 0.0000589800000000, -0.0001657500000000, -0.0007458600000000 ] - [ 0.0003511000000000, 0.0005993000000000, -0.0001307100000000 ] - [ -0.0005799400000000, 0.0002052900000000, -0.0006035000000000 ] - [ -0.0000949000000000, 0.0001177400000000, 0.0006425500000000 ] - [ -0.0044705100000000, -0.0003671900000000, -0.0048820000000000 ] - [ 0.0001115100000000, -0.0003826600000000, 0.0058388000000000 ] - [ -0.0001721300000000, -0.0001830600000000, 0.0007547400000000 ] - [ 0.0001385300000000, -0.0002586100000000, -0.0008661000000000 ] - [ 0.0008233400000000, -0.0007788500000000, -0.0010670800000000 ] - [ 0.0017185700000000, -0.0010091000000000, -0.0007077100000000 ] - [ -0.0004381200000000, -0.0001793700000000, 0.0007354400000000 ] - [ -0.0001250100000000, 0.0001583800000000, -0.0002466300000000 ] - [ -0.0002649000000000, -0.0000805000000000, -0.0002307300000000 ] - [ -0.0004004700000000, 0.0002774400000000, 0.0001385200000000 ] - [ -0.0006846200000000, -0.0001730700000000, 0.0001158200000000 ] - [ 0.0004567300000000, 0.0002589000000000, 0.0000279400000000 ] - [ 0.0006649100000000, 0.0015856500000000, -0.0008515300000000 ] - [ -0.0007397500000000, -0.0003298400000000, -0.0007083200000000 ] - [ 0.0001586600000000, 0.0006146900000000, 0.0001182000000000 ] - [ 0.0005360900000000, 0.0003676500000000, 0.0004761400000000 ] - [ -0.0000053000000000, 0.0005382200000000, -0.0004992900000000 ] - [ -0.0018827100000000, 0.0095068300000000, -0.0028973300000000 ] - [ 0.0001063800000000, 0.0002722100000000, 0.0005859000000000 ] - [ 0.0005995000000000, 0.0007240100000000, 0.0004865500000000 ]- atom: 49 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ 0.0006316100000000, -0.0010724100000000, -0.0004382100000000 ] - [ -0.0019153700000000, 0.0007273700000000, 0.0027306100000000 ] - [ 0.0027649100000000, 0.0003235600000000, -0.0025151000000000 ] - [ -0.0022253600000000, -0.0019385700000000, -0.0001678800000000 ] - [ -0.0000957400000000, 0.0009650600000000, 0.0007251100000000 ] - [ -0.0002339700000000, 0.0003915400000000, -0.0001697300000000 ] - [ -0.0001224700000000, 0.0000165600000000, 0.0001765800000000 ] - [ 0.0000373400000000, 0.0000893500000000, -0.0003895100000000 ] - [ 0.0002387900000000, -0.0068305000000000, -0.0005956500000000 ] - [ -0.0004004500000000, 0.0002575100000000, 0.0001170200000000 ] - [ 0.0002383800000000, -0.0003401100000000, 0.0013032000000000 ] - [ -0.0009874100000000, -0.0003458300000000, 0.0000429200000000 ] - [ 0.0017231300000000, 0.0012079100000000, 0.0041449100000000 ] - [ -0.0004949500000000, -0.0000750800000000, -0.0000896200000000 ] - [ 0.0018754800000000, 0.0039161600000000, -0.0026474300000000 ] - [ -0.0003636300000000, -0.0006427100000000, 0.0000187100000000 ] - [ 0.0004592500000000, 0.0004113900000000, -0.0005715200000000 ] - [ 0.0002782300000000, -0.0010877200000000, 0.0012752000000000 ] - [ -0.0001478700000000, 0.0003796200000000, 0.0002246700000000 ] - [ 0.0006386800000000, 0.0004492700000000, 0.0000645100000000 ] - [ 0.0001266800000000, -0.0000445600000000, 0.0000761800000000 ] - [ 0.0580431300000000, -0.0351710600000000, -0.0556998500000000 ] - [ -0.0009163300000000, 0.0006712600000000, -0.0003960400000000 ] - [ 0.0000691800000000, -0.0000820300000000, -0.0000564400000000 ] - [ 0.0003405600000000, -0.0001402000000000, 0.0009169600000000 ] - [ 0.0278930600000000, -0.0031337800000000, -0.0229516100000000 ] - [ -0.0010149300000000, 0.0004456700000000, -0.0011949900000000 ] - [ 0.0003409800000000, 0.0003341800000000, 0.0001532200000000 ] - [ 0.0011884900000000, -0.0008946900000000, 0.0128955900000000 ] - [ 0.0000104600000000, 0.0005241400000000, 0.0002939500000000 ] - [ -0.0007450500000000, 0.0001937800000000, -0.0001284400000000 ] - [ 0.0000680800000000, -0.0003979600000000, 0.0005537400000000 ] - [ 0.0004647100000000, 0.0009181600000000, 0.0019983000000000 ] - [ -0.0000149000000000, 0.0001775900000000, -0.0001717300000000 ] - [ 0.0005220400000000, 0.0000025400000000, -0.0016948600000000 ] - [ -0.0004516900000000, 0.0008799200000000, 0.0009158800000000 ] - [ -0.0004057300000000, -0.0000307200000000, 0.0000547000000000 ] - [ -0.0017445400000000, -0.0001336200000000, -0.0019429500000000 ] - [ 0.0042735200000000, 0.0017106100000000, -0.0053225100000000 ] - [ 0.0001477300000000, 0.0000373800000000, -0.0002553800000000 ] - [ -0.0010917300000000, -0.0001415400000000, -0.0015356600000000 ] - [ 0.0002970200000000, 0.0015850500000000, 0.0006063500000000 ] - [ 0.0080860500000000, -0.0083492500000000, 0.0035038700000000 ] - [ -0.0095244200000000, 0.0005573700000000, 0.0000510300000000 ] - [ -0.0001182700000000, 0.0010533100000000, -0.0015732200000000 ] - [ 0.0003404000000000, -0.0004387600000000, 0.0003051400000000 ] - [ -0.0001126500000000, 0.0000384900000000, -0.0001802600000000 ] - [ 0.0002318500000000, -0.0000084400000000, 0.0001455500000000 ] - [ -0.1154705800000000, 0.0487147400000000, 0.0823489500000000 ] - [ 0.0009094500000000, 0.0005003900000000, -0.0004126500000000 ] - [ 0.0001195600000000, -0.0018276100000000, -0.0005324400000000 ] - [ 0.0000754700000000, -0.0002542900000000, 0.0001091500000000 ] - [ 0.0006513600000000, -0.0005834200000000, 0.0002639600000000 ] - [ 0.0003634500000000, -0.0004100700000000, 0.0000592000000000 ] - [ -0.0002057600000000, -0.0001751500000000, 0.0003304500000000 ] - [ -0.0002510200000000, 0.0001692300000000, -0.0002375800000000 ] - [ 0.0004440200000000, -0.0001450200000000, 0.0001489900000000 ] - [ -0.0000707200000000, 0.0004342900000000, 0.0010240000000000 ] - [ -0.0011367200000000, -0.0000340200000000, -0.0022905700000000 ] - [ 0.0003792900000000, 0.0012574600000000, -0.0034709000000000 ] - [ 0.0114257300000000, 0.0067376700000000, -0.0005635000000000 ] - [ -0.0004980800000000, -0.0007531100000000, -0.0011333200000000 ] - [ -0.0004256500000000, -0.0005728100000000, 0.0012202600000000 ] - [ 0.0002689400000000, 0.0003869700000000, -0.0009664300000000 ] - [ 0.0004542500000000, 0.0000458800000000, -0.0000639800000000 ] - [ -0.0013167100000000, -0.0008494700000000, 0.0008478600000000 ] - [ 0.0003775000000000, 0.0001556100000000, 0.0006439200000000 ] - [ 0.0006397700000000, 0.0003199300000000, -0.0000230200000000 ] - [ -0.0000389000000000, 0.0003996800000000, -0.0008140400000000 ] - [ 0.0004358200000000, 0.0002882200000000, 0.0001888400000000 ] - [ 0.0001268400000000, 0.0003314900000000, -0.0002413100000000 ] - [ 0.0013992900000000, 0.0004897600000000, 0.0008750600000000 ] - [ -0.0004912700000000, -0.0006298800000000, -0.0002676300000000 ] - [ -0.0008472000000000, 0.0003100100000000, 0.0007537600000000 ] - [ 0.0001909500000000, -0.0003048200000000, 0.0003352800000000 ] - [ -0.0000276400000000, -0.0001089200000000, -0.0000277600000000 ] - [ -0.0012649700000000, -0.0007409900000000, -0.0004575000000000 ] - [ 0.0001457800000000, 0.0004829200000000, 0.0000390100000000 ] - [ 0.0005062600000000, 0.0001264500000000, -0.0005984900000000 ] - [ 0.0089821100000000, 0.0003398000000000, -0.0147812700000000 ] - [ 0.0005341400000000, -0.0003290400000000, -0.0007008600000000 ] - [ 0.0001395100000000, 0.0001816700000000, 0.0000992500000000 ] - [ 0.0005708700000000, -0.0006226000000000, 0.0000793700000000 ] - [ 0.0001037300000000, -0.0005466500000000, -0.0001209100000000 ] - [ 0.0054501600000000, -0.0004425200000000, 0.0051181800000000 ] - [ 0.0004448100000000, -0.0002284700000000, -0.0056352300000000 ] - [ 0.0004456000000000, -0.0005130800000000, 0.0005637700000000 ] - [ -0.0006323600000000, 0.0010422500000000, 0.0008980700000000 ] - [ -0.0004988600000000, 0.0007006000000000, 0.0012074100000000 ] - [ -0.0023114400000000, 0.0014973900000000, 0.0021559100000000 ] - [ -0.0001618900000000, -0.0003182400000000, 0.0007120300000000 ] - [ 0.0001244600000000, -0.0000824200000000, -0.0003167600000000 ] - [ -0.0002954400000000, -0.0005487400000000, 0.0000188500000000 ] - [ -0.0001605200000000, 0.0003475300000000, -0.0003515900000000 ] - [ 0.0001937700000000, -0.0006060500000000, -0.0000857400000000 ] - [ 0.0001496600000000, 0.0002464300000000, -0.0014759000000000 ] - [ -0.0006624400000000, -0.0016630800000000, 0.0002912400000000 ] - [ 0.0004585200000000, -0.0003682600000000, -0.0006100900000000 ] - [ -0.0001485400000000, -0.0001951200000000, 0.0004037300000000 ] - [ 0.0004437400000000, 0.0004556400000000, -0.0002131000000000 ] - [ -0.0002693200000000, 0.0001581100000000, -0.0008194800000000 ] - [ 0.0024537100000000, -0.0088593900000000, 0.0030639300000000 ] - [ -0.0001045700000000, -0.0003474600000000, -0.0000234700000000 ] - [ -0.0003202000000000, -0.0000246800000000, 0.0008297800000000 ]- atom: 54 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ 0.0022887600000000, 0.0005599300000000, -0.0000352000000000 ] - [ -0.0009423300000000, 0.0019058100000000, 0.0008557200000000 ] - [ -0.0007128600000000, -0.0001548500000000, -0.0001992400000000 ] - [ -0.0007220600000000, -0.0004518500000000, 0.0003891200000000 ] - [ -0.0012474100000000, 0.0002647200000000, 0.0000843100000000 ] - [ -0.0022305000000000, 0.0022329900000000, -0.0018397800000000 ] - [ 0.0024198100000000, -0.0038258700000000, 0.0020198800000000 ] - [ 0.0008061600000000, -0.0010028100000000, -0.0004284100000000 ] - [ 0.0000232200000000, 0.0001566600000000, 0.0002710000000000 ] - [ 0.0199024400000000, -0.0161282500000000, -0.0002658600000000 ] - [ -0.0020568500000000, 0.0002627000000000, 0.0002454000000000 ] - [ 0.0007868700000000, 0.0003014900000000, 0.0004070300000000 ] - [ 0.0002343700000000, 0.0000330000000000, -0.0000099400000000 ] - [ 0.0012112800000000, -0.0015986500000000, 0.0029388800000000 ] - [ -0.0013189700000000, 0.0008158100000000, -0.0009946200000000 ] - [ 0.0002798200000000, -0.0008493300000000, -0.0005440900000000 ] - [ -0.0001078100000000, -0.0018222800000000, -0.0020136600000000 ] - [ -0.0011904000000000, 0.0004054900000000, -0.0000469100000000 ] - [ 0.0003121300000000, 0.0024296200000000, 0.0007527200000000 ] - [ -0.0013975300000000, -0.0004652800000000, -0.0002234100000000 ] - [ -0.0062744000000000, -0.0043994800000000, 0.0037712700000000 ] - [ -0.0007903100000000, -0.0000139200000000, -0.0000889900000000 ] - [ 0.0005760100000000, 0.0010738800000000, -0.0002199800000000 ] - [ -0.0042890300000000, -0.0023204100000000, -0.0010137600000000 ] - [ -0.0026975700000000, -0.0029321700000000, -0.0000607700000000 ] - [ -0.0003883500000000, 0.0004519200000000, 0.0000038600000000 ] - [ 0.0007431300000000, 0.0006829600000000, 0.0005581900000000 ] - [ -0.0051829900000000, 0.0024235900000000, -0.0035489600000000 ] - [ -0.0010840100000000, 0.0000741200000000, -0.0000465800000000 ] - [ -0.0012572400000000, -0.0003302000000000, 0.0036556700000000 ] - [ 0.0023113000000000, -0.0000201100000000, 0.0034560300000000 ] - [ 0.0012155300000000, 0.0002473900000000, -0.0005260500000000 ] - [ -0.0005427400000000, -0.0009364700000000, -0.0001130200000000 ] - [ 0.0023336200000000, 0.0008167300000000, -0.0003473400000000 ] - [ -0.0015668100000000, 0.0002458800000000, -0.0007694400000000 ] - [ -0.0005805200000000, 0.0011980600000000, 0.0006328100000000 ] - [ 0.0672638700000000, -0.0510174500000000, -0.0607852800000000 ] - [ 0.0000843900000000, -0.0000662500000000, 0.0000512800000000 ] - [ -0.0010281500000000, 0.0002102800000000, -0.0002651000000000 ] - [ -0.0032778800000000, -0.0009538400000000, -0.0012198100000000 ] - [ -0.0010369700000000, -0.0010276100000000, -0.0002167200000000 ] - [ -0.0006783000000000, 0.0008249700000000, -0.0007979800000000 ] - [ 0.0004082400000000, -0.0005238500000000, 0.0001892300000000 ] - [ -0.0001387600000000, -0.0001660400000000, -0.0000672500000000 ] - [ 0.0000901900000000, 0.0003862500000000, -0.0001223400000000 ] - [ -0.0002192000000000, -0.0008832400000000, -0.0009971700000000 ] - [ 0.0030288800000000, 0.0002590100000000, 0.0014939500000000 ] - [ -0.0048147000000000, 0.0003698400000000, -0.0030816000000000 ] - [ 0.0008814300000000, -0.0004041200000000, -0.0006959100000000 ] - [ -0.0002532800000000, -0.0000987000000000, 0.0000630300000000 ] - [ 0.0005570900000000, -0.0005431300000000, -0.0008106800000000 ] - [ -0.0006459700000000, -0.0011113900000000, 0.0007052800000000 ] - [ -0.0003802300000000, -0.0000423100000000, -0.0018308900000000 ] - [ -0.0887056900000000, 0.0872615400000000, 0.0733767700000000 ] - [ 0.0025033100000000, -0.0010286700000000, 0.0005394300000000 ] - [ 0.0028452300000000, 0.0011555400000000, -0.0018467000000000 ] - [ -0.0024904600000000, -0.0049206600000000, -0.0046248500000000 ] - [ -0.0019018900000000, 0.0008926700000000, 0.0006360100000000 ] - [ 0.0002060400000000, -0.0004902000000000, 0.0008371100000000 ] - [ 0.0006633300000000, -0.0001343200000000, -0.0003565700000000 ] - [ -0.0001549400000000, -0.0005549300000000, -0.0001818000000000 ] - [ -0.0003119700000000, 0.0005460000000000, -0.0000015700000000 ] - [ 0.0001544200000000, -0.0010554800000000, 0.0018426100000000 ] - [ -0.0010696500000000, 0.0086523400000000, -0.0031878900000000 ] - [ -0.0005045900000000, -0.0005805400000000, -0.0009543900000000 ] - [ 0.0009998200000000, -0.0003298100000000, -0.0005023200000000 ] - [ -0.0002039300000000, -0.0001189600000000, 0.0000916500000000 ] - [ 0.0036872200000000, -0.0093886300000000, 0.0039854400000000 ] - [ -0.0008946500000000, 0.0005360500000000, -0.0006574300000000 ] - [ -0.0003339800000000, 0.0008439400000000, -0.0009599300000000 ] - [ 0.0005099600000000, 0.0011835700000000, 0.0000452300000000 ] - [ -0.0003157500000000, 0.0001884400000000, 0.0006808700000000 ] - [ 0.0032975500000000, -0.0000140400000000, 0.0008381800000000 ] - [ 0.0002891600000000, 0.0006986100000000, 0.0004270000000000 ] - [ -0.0004057600000000, -0.0007684000000000, 0.0005844000000000 ] - [ 0.0007415100000000, -0.0001475800000000, -0.0019137500000000 ] - [ 0.0005941300000000, 0.0009553000000000, 0.0007229600000000 ] - [ 0.0010751100000000, -0.0003518800000000, 0.0003347600000000 ] - [ 0.0000571900000000, 0.0000411000000000, -0.0003200600000000 ] - [ 0.0005125600000000, -0.0000010400000000, 0.0002563700000000 ] - [ -0.0018175200000000, -0.0000447100000000, -0.0013096200000000 ] - [ 0.0013283500000000, 0.0005375600000000, 0.0005752500000000 ] - [ -0.0000577500000000, -0.0006729900000000, -0.0001871500000000 ] - [ 0.0011292000000000, 0.0002739500000000, 0.0002236900000000 ] - [ 0.0007998900000000, -0.0004125600000000, 0.0002688000000000 ] - [ 0.0006605500000000, -0.0005119200000000, 0.0000517200000000 ] - [ 0.0000789100000000, -0.0013354800000000, 0.0004886700000000 ] - [ -0.0002302600000000, 0.0004735300000000, 0.0002844300000000 ] - [ 0.0007816000000000, -0.0002890100000000, 0.0003417800000000 ] - [ 0.0002206900000000, 0.0002519700000000, 0.0007005500000000 ] - [ 0.0146398200000000, -0.0051518000000000, -0.0083638500000000 ] - [ -0.0054116200000000, -0.0053094600000000, -0.0010311900000000 ] - [ 0.0002898000000000, -0.0000601300000000, 0.0017141300000000 ] - [ 0.0006828500000000, 0.0021958700000000, -0.0006407300000000 ] - [ -0.0001735200000000, -0.0007134400000000, -0.0001439700000000 ] - [ 0.0011961900000000, 0.0004261800000000, -0.0007069100000000 ] - [ 0.0005970900000000, 0.0000616100000000, -0.0002334200000000 ] - [ -0.0010030100000000, -0.0003877800000000, -0.0010676000000000 ] - [ 0.0007640100000000, 0.0003134500000000, 0.0004295200000000 ] - [ 0.0011846100000000, 0.0000039700000000, 0.0001745500000000 ] - [ 0.0023611000000000, 0.0004154300000000, -0.0005837000000000 ] - [ 0.0005557900000000, 0.0002236000000000, 0.0001396600000000 ] - [ 0.0005890300000000, 0.0013798900000000, 0.0006633000000000 ] - [ 0.0012865600000000, 0.0007191200000000, 0.0002026400000000 ]- atom: 54 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ -0.0018427200000000, -0.0007612100000000, 0.0001266700000000 ] - [ 0.0004816600000000, -0.0016962900000000, -0.0009522800000000 ] - [ 0.0011663000000000, 0.0003607900000000, 0.0002941500000000 ] - [ 0.0002714500000000, 0.0002446600000000, -0.0004845400000000 ] - [ 0.0016972300000000, -0.0004680400000000, 0.0000124800000000 ] - [ 0.0017704300000000, -0.0020106800000000, 0.0017330100000000 ] - [ -0.0019865500000000, 0.0040218200000000, -0.0019163800000000 ] - [ -0.0012700700000000, 0.0007952200000000, 0.0003345300000000 ] - [ 0.0004739600000000, 0.0001693200000000, -0.0002935400000000 ] - [ -0.0201555700000000, 0.0157778600000000, 0.0003504600000000 ] - [ 0.0023402900000000, 0.0002304800000000, 0.0003423100000000 ] - [ -0.0004992900000000, -0.0007925600000000, 0.0001804300000000 ] - [ 0.0002609500000000, -0.0003545200000000, -0.0000127300000000 ] - [ -0.0017088300000000, 0.0012859700000000, -0.0029443100000000 ] - [ 0.0010300400000000, -0.0003218000000000, 0.0004061300000000 ] - [ -0.0005604000000000, 0.0003585100000000, -0.0000407000000000 ] - [ 0.0006127900000000, 0.0021336200000000, 0.0019885300000000 ] - [ 0.0006900700000000, -0.0000799400000000, 0.0000690900000000 ] - [ -0.0000146800000000, -0.0019496100000000, -0.0001762900000000 ] - [ 0.0016810200000000, -0.0000318500000000, 0.0008083700000000 ] - [ 0.0067435100000000, 0.0040446800000000, -0.0037687800000000 ] - [ 0.0002899900000000, -0.0003065800000000, 0.0001113900000000 ] - [ -0.0008574000000000, -0.0005739700000000, -0.0003669200000000 ] - [ 0.0040180400000000, 0.0018299600000000, 0.0004330500000000 ] - [ 0.0031866300000000, 0.0032615500000000, -0.0000684800000000 ] - [ 0.0008328100000000, -0.0008110300000000, -0.0001428100000000 ] - [ -0.0007911800000000, 0.0001832600000000, -0.0013263100000000 ] - [ 0.0052130600000000, -0.0015838600000000, 0.0043108800000000 ] - [ 0.0006348900000000, -0.0004355600000000, 0.0001823300000000 ] - [ 0.0012951500000000, -0.0005422300000000, -0.0029144600000000 ] - [ -0.0027408100000000, 0.0003796700000000, -0.0032966100000000 ] - [ -0.0012674600000000, -0.0011119900000000, -0.0002344800000000 ] - [ 0.0009854200000000, 0.0013020200000000, -0.0000246400000000 ] - [ -0.0018690900000000, -0.0011702800000000, 0.0002192500000000 ] - [ 0.0015263900000000, 0.0006165600000000, 0.0000095800000000 ] - [ 0.0006292600000000, -0.0003252900000000, 0.0001294500000000 ] - [ -0.0674139500000000, 0.0490922200000000, 0.0591000400000000 ] - [ -0.0000345100000000, -0.0007927000000000, 0.0007125000000000 ] - [ 0.0005792200000000, 0.0001529900000000, 0.0003980400000000 ] - [ 0.0032295700000000, 0.0000826000000000, 0.0004552400000000 ] - [ 0.0000570400000000, 0.0002098300000000, -0.0000452700000000 ] - [ -0.0003023800000000, -0.0000082400000000, 0.0005350800000000 ] - [ -0.0004047300000000, 0.0005985400000000, 0.0003707400000000 ] - [ -0.0001831400000000, 0.0002499600000000, -0.0000648900000000 ] - [ -0.0004133800000000, -0.0004733400000000, -0.0000054300000000 ] - [ 0.0007077900000000, 0.0001073300000000, 0.0009698900000000 ] - [ -0.0030481800000000, 0.0001734900000000, -0.0020352100000000 ] - [ 0.0051045400000000, -0.0002833300000000, 0.0032429400000000 ] - [ -0.0002835400000000, -0.0000926700000000, -0.0007489500000000 ] - [ 0.0007411400000000, 0.0008776300000000, -0.0000990000000000 ] - [ -0.0005632800000000, 0.0001245700000000, 0.0002898800000000 ] - [ 0.0006537800000000, 0.0006938300000000, -0.0001831900000000 ] - [ 0.0013711400000000, -0.0007748600000000, 0.0021086400000000 ] - [ 0.0886336100000000, -0.0855512300000000, -0.0712723600000000 ] - [ -0.0022200000000000, 0.0003351900000000, 0.0007778500000000 ] - [ -0.0033533300000000, -0.0003798700000000, 0.0018968100000000 ] - [ 0.0028433900000000, 0.0048282300000000, 0.0047364500000000 ] - [ 0.0012958200000000, -0.0003934000000000, 0.0008057700000000 ] - [ -0.0008032000000000, -0.0000075900000000, 0.0006083700000000 ] - [ -0.0006645800000000, 0.0002126300000000, -0.0002048800000000 ] - [ -0.0004028900000000, -0.0000759900000000, -0.0000304000000000 ] - [ -0.0002442700000000, 0.0000797200000000, -0.0002135400000000 ] - [ -0.0006391600000000, 0.0002778600000000, -0.0018065400000000 ] - [ 0.0016032500000000, -0.0081507700000000, 0.0017429100000000 ] - [ 0.0005014200000000, 0.0005052600000000, 0.0003908700000000 ] - [ -0.0012785100000000, -0.0003659600000000, -0.0008139600000000 ] - [ 0.0002108300000000, 0.0005375400000000, 0.0004326100000000 ] - [ -0.0026847600000000, 0.0102590000000000, -0.0037404200000000 ] - [ 0.0006164700000000, 0.0001579300000000, -0.0006574600000000 ] - [ 0.0008914200000000, -0.0002162500000000, 0.0011709000000000 ] - [ -0.0005213000000000, -0.0012624400000000, 0.0005183400000000 ] - [ 0.0005891300000000, 0.0005066800000000, 0.0006357700000000 ] - [ -0.0042634600000000, -0.0007984200000000, -0.0010992300000000 ] - [ -0.0012759900000000, 0.0001203400000000, -0.0006945800000000 ] - [ 0.0004015100000000, 0.0008413100000000, -0.0000216400000000 ] - [ -0.0010637000000000, 0.0002323000000000, 0.0017630400000000 ] - [ -0.0009266400000000, -0.0010313600000000, -0.0008620500000000 ] - [ -0.0005857900000000, -0.0004258400000000, -0.0003686700000000 ] - [ -0.0000666900000000, 0.0003782300000000, -0.0002023300000000 ] - [ -0.0001888100000000, 0.0000854100000000, -0.0001229600000000 ] - [ 0.0024053900000000, -0.0004493900000000, -0.0001362100000000 ] - [ -0.0008369600000000, 0.0002427600000000, -0.0006054300000000 ] - [ 0.0000489600000000, 0.0002476800000000, -0.0003377800000000 ] - [ -0.0011203600000000, -0.0006916200000000, 0.0002987400000000 ] - [ 0.0001798900000000, -0.0004048400000000, -0.0000037500000000 ] - [ -0.0001007300000000, -0.0001217500000000, 0.0001601700000000 ] - [ 0.0001893200000000, 0.0006356300000000, 0.0008283300000000 ] - [ -0.0002624800000000, 0.0003050400000000, -0.0002532900000000 ] - [ -0.0004559900000000, 0.0002022800000000, -0.0002082800000000 ] - [ -0.0008164100000000, 0.0002440000000000, 0.0007450500000000 ] - [ -0.0149665000000000, 0.0045246600000000, 0.0096632800000000 ] - [ 0.0053537400000000, 0.0053945100000000, 0.0004879700000000 ] - [ -0.0008519300000000, -0.0005691000000000, -0.0019158800000000 ] - [ -0.0012486100000000, -0.0015423600000000, 0.0004293800000000 ] - [ -0.0003180900000000, -0.0000695700000000, 0.0001769400000000 ] - [ -0.0006002200000000, 0.0000687800000000, -0.0007370700000000 ] - [ -0.0005982600000000, -0.0001384800000000, -0.0003266800000000 ] - [ 0.0007242800000000, -0.0003108600000000, -0.0002469400000000 ] - [ -0.0007586300000000, 0.0001117800000000, 0.0000965700000000 ] - [ -0.0002037900000000, 0.0008095600000000, 0.0000880100000000 ] - [ -0.0026378100000000, 0.0002808900000000, -0.0007339500000000 ] - [ 0.0000027600000000, 0.0004050200000000, 0.0000719300000000 ] - [ -0.0005886000000000, -0.0014570600000000, -0.0001049000000000 ] - [ -0.0010071300000000, -0.0000225400000000, 0.0011162500000000 ]- atom: 54 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008727200000000, -0.0036915600000000, 0.0025225700000000 ] - [ 0.0024443700000000, -0.0030152800000000, -0.0009420200000000 ] - [ -0.0002947000000000, -0.0005747800000000, -0.0001840500000000 ] - [ -0.0011057100000000, -0.0010334300000000, 0.0001339500000000 ] - [ 0.0008105100000000, 0.0001484300000000, -0.0000887000000000 ] - [ 0.0022893900000000, -0.0002835700000000, 0.0013727900000000 ] - [ -0.0053855300000000, -0.0021548300000000, 0.0070857500000000 ] - [ -0.0029090400000000, -0.0000590800000000, -0.0017327600000000 ] - [ -0.0009725800000000, -0.0015710700000000, -0.0000613300000000 ] - [ -0.0145978000000000, 0.1720581900000000, -0.0052168200000000 ] - [ 0.0015349200000000, 0.0005077200000000, 0.0000756300000000 ] - [ 0.0000324100000000, -0.0035365400000000, 0.0001068900000000 ] - [ 0.0003335500000000, -0.0020832500000000, -0.0000237800000000 ] - [ 0.0003729700000000, 0.0062705200000000, -0.0037920700000000 ] - [ 0.0004747500000000, 0.0005699500000000, 0.0009305700000000 ] - [ -0.0004027000000000, -0.0035635000000000, -0.0003120500000000 ] - [ -0.0017800800000000, 0.0027535100000000, -0.0016884900000000 ] - [ 0.0000090700000000, -0.0009260700000000, 0.0002565200000000 ] - [ 0.0035190100000000, -0.0103661100000000, -0.0031601000000000 ] - [ -0.0000580500000000, 0.0005749800000000, 0.0006326500000000 ] - [ 0.0038350100000000, 0.0056749300000000, -0.0020025000000000 ] - [ -0.0001883900000000, -0.0011531700000000, 0.0000034900000000 ] - [ 0.0009637500000000, -0.0007387500000000, -0.0003188200000000 ] - [ -0.0006203500000000, 0.0021624400000000, -0.0012982100000000 ] - [ -0.0129001600000000, 0.0009091600000000, 0.0006135100000000 ] - [ 0.0004604400000000, -0.0018144600000000, 0.0002160900000000 ] - [ 0.0004194300000000, -0.0027970600000000, -0.0017315200000000 ] - [ 0.0077295500000000, 0.0052301200000000, 0.0054535400000000 ] - [ 0.0001765600000000, -0.0013070800000000, -0.0000003500000000 ] - [ -0.0007975300000000, 0.0028838700000000, -0.0000295500000000 ] - [ -0.0028961100000000, 0.0000255300000000, -0.0096906900000000 ] - [ -0.0004346600000000, -0.0060061700000000, -0.0005044100000000 ] - [ -0.0007491300000000, -0.0007910300000000, -0.0007199900000000 ] - [ 0.0019029200000000, 0.0021751500000000, -0.0001409800000000 ] - [ -0.0001754900000000, 0.0017051600000000, -0.0004504700000000 ] - [ 0.0020504000000000, -0.0020098400000000, -0.0003933300000000 ] - [ -0.0495768600000000, 0.0843135900000000, 0.0669909300000000 ] - [ 0.0000413300000000, -0.0025327700000000, 0.0002820400000000 ] - [ -0.0006265300000000, -0.0001091600000000, 0.0003708100000000 ] - [ 0.0007771800000000, 0.0013247300000000, 0.0000510500000000 ] - [ -0.0001508700000000, 0.0018036900000000, 0.0001521800000000 ] - [ 0.0005761100000000, 0.0020125600000000, -0.0004422400000000 ] - [ -0.0006258900000000, 0.0006839000000000, 0.0004869500000000 ] - [ -0.0005530500000000, 0.0010774800000000, -0.0001325100000000 ] - [ 0.0009464400000000, 0.0008271500000000, 0.0003035200000000 ] - [ 0.0003124400000000, 0.0021246300000000, 0.0032035300000000 ] - [ -0.0008408700000000, -0.0033635300000000, -0.0002286400000000 ] - [ -0.0005602200000000, -0.0047413500000000, 0.0120763600000000 ] - [ 0.0000755600000000, 0.0003053200000000, -0.0006698500000000 ] - [ 0.0005732800000000, 0.0026241400000000, -0.0005644700000000 ] - [ -0.0002981900000000, -0.0019345600000000, -0.0003148600000000 ] - [ 0.0010024200000000, 0.0060517300000000, -0.0008348600000000 ] - [ 0.0018266500000000, -0.0025949600000000, 0.0011416900000000 ] - [ 0.0862515600000000, -0.3147231600000000, -0.0854624200000000 ] - [ -0.0026980400000000, -0.0007411200000000, 0.0005141000000000 ] - [ 0.0008217400000000, -0.0014995900000000, 0.0001106900000000 ] - [ -0.0028071600000000, 0.0106081000000000, 0.0123807100000000 ] - [ 0.0017876500000000, -0.0001825700000000, 0.0022186900000000 ] - [ -0.0005830700000000, 0.0006532400000000, 0.0004271900000000 ] - [ -0.0001734100000000, 0.0005161600000000, -0.0002879300000000 ] - [ -0.0000416500000000, 0.0011559500000000, -0.0002099500000000 ] - [ -0.0000489300000000, 0.0015247500000000, 0.0001135700000000 ] - [ -0.0014301500000000, -0.0007872100000000, -0.0024343800000000 ] - [ 0.0129890000000000, 0.0155013300000000, -0.0076751700000000 ] - [ 0.0003585600000000, 0.0024412600000000, 0.0011031700000000 ] - [ -0.0005016800000000, -0.0006329200000000, -0.0008323200000000 ] - [ -0.0003959400000000, 0.0030274300000000, 0.0008535700000000 ] - [ -0.0098600900000000, 0.0092672100000000, -0.0061090700000000 ] - [ -0.0005772100000000, 0.0030269100000000, -0.0001454900000000 ] - [ -0.0002508200000000, -0.0030806800000000, 0.0019764400000000 ] - [ 0.0025343300000000, 0.0026147100000000, -0.0002819800000000 ] - [ 0.0005268400000000, 0.0015173000000000, 0.0005912000000000 ] - [ -0.0023583300000000, -0.0014985800000000, -0.0005080300000000 ] - [ 0.0002021200000000, -0.0000533800000000, 0.0003319900000000 ] - [ -0.0006154800000000, -0.0003017400000000, -0.0003750600000000 ] - [ -0.0011227200000000, -0.0009100200000000, 0.0006944000000000 ] - [ 0.0023695000000000, -0.0004779600000000, 0.0015499500000000 ] - [ 0.0000930600000000, -0.0006465500000000, -0.0001184800000000 ] - [ -0.0000174600000000, 0.0024743100000000, -0.0004330000000000 ] - [ 0.0001733100000000, 0.0005448300000000, -0.0000315600000000 ] - [ -0.0005654000000000, -0.0023422900000000, -0.0009661600000000 ] - [ -0.0000470500000000, -0.0001730500000000, -0.0002114700000000 ] - [ -0.0004581300000000, 0.0012357700000000, -0.0001934200000000 ] - [ -0.0003635200000000, -0.0013162200000000, 0.0004247700000000 ] - [ 0.0004791600000000, 0.0002855400000000, 0.0000928100000000 ] - [ 0.0000851900000000, 0.0006099100000000, 0.0002119400000000 ] - [ -0.0034140900000000, 0.0022730000000000, 0.0014834600000000 ] - [ -0.0001937700000000, 0.0014324100000000, 0.0003902000000000 ] - [ -0.0000158700000000, 0.0003018700000000, -0.0000946400000000 ] - [ 0.0002928600000000, 0.0006317400000000, 0.0008036800000000 ] - [ -0.0124674000000000, -0.0042592100000000, 0.0055520700000000 ] - [ -0.0062750500000000, 0.0351697300000000, 0.0093851900000000 ] - [ -0.0005390600000000, -0.0031141200000000, 0.0004154300000000 ] - [ 0.0015902500000000, -0.0032626000000000, -0.0009850300000000 ] - [ -0.0008553400000000, 0.0000774700000000, 0.0001885500000000 ] - [ 0.0006805900000000, 0.0005965500000000, -0.0006796100000000 ] - [ -0.0000404700000000, -0.0002878300000000, -0.0002752500000000 ] - [ -0.0008205300000000, 0.0008205700000000, -0.0010518300000000 ] - [ 0.0000888800000000, -0.0007495300000000, 0.0001003700000000 ] - [ -0.0003843800000000, 0.0009167800000000, 0.0000225400000000 ] - [ -0.0004242100000000, -0.0002988200000000, -0.0006018100000000 ] - [ 0.0003702200000000, 0.0009390800000000, 0.0000105400000000 ] - [ 0.0012258600000000, -0.0004101100000000, 0.0004684000000000 ] - [ 0.0005630400000000, -0.0004602800000000, 0.0007558400000000 ]- atom: 54 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004165600000000, 0.0034761200000000, -0.0024152900000000 ] - [ -0.0028778900000000, 0.0032106100000000, 0.0008451300000000 ] - [ 0.0007454100000000, 0.0007843400000000, 0.0002779100000000 ] - [ 0.0006463700000000, 0.0008283800000000, -0.0002281200000000 ] - [ -0.0003513600000000, -0.0003642500000000, 0.0001830300000000 ] - [ -0.0027355300000000, 0.0004692300000000, -0.0014548200000000 ] - [ 0.0058366600000000, 0.0022835800000000, -0.0069954800000000 ] - [ 0.0024417200000000, -0.0001730500000000, 0.0016401500000000 ] - [ 0.0014771700000000, 0.0018884800000000, 0.0000389700000000 ] - [ 0.0126732800000000, -0.1609515400000000, 0.0051541000000000 ] - [ -0.0012438200000000, -0.0000062900000000, 0.0005104900000000 ] - [ 0.0002477400000000, 0.0030304100000000, 0.0004764800000000 ] - [ 0.0001716500000000, 0.0017543800000000, 0.0000041400000000 ] - [ -0.0008621900000000, -0.0065267000000000, 0.0037384000000000 ] - [ -0.0007554200000000, -0.0000667100000000, -0.0015150400000000 ] - [ 0.0001116900000000, 0.0030588400000000, -0.0002748200000000 ] - [ 0.0022712200000000, -0.0024036800000000, 0.0016653600000000 ] - [ -0.0005061800000000, 0.0012439000000000, -0.0002358100000000 ] - [ -0.0032499700000000, 0.0108575400000000, 0.0037583500000000 ] - [ 0.0003424300000000, -0.0010718700000000, -0.0000432400000000 ] - [ -0.0032745600000000, -0.0059389300000000, 0.0019471400000000 ] - [ -0.0003103000000000, 0.0008270800000000, 0.0000182000000000 ] - [ -0.0012534900000000, 0.0012226400000000, -0.0002710700000000 ] - [ 0.0003293400000000, -0.0026664300000000, 0.0007086000000000 ] - [ 0.0132893900000000, -0.0005266600000000, -0.0007467500000000 ] - [ -0.0000096900000000, 0.0014606200000000, -0.0003508500000000 ] - [ -0.0004648400000000, 0.0036550100000000, 0.0009703600000000 ] - [ -0.0076620300000000, -0.0043154300000000, -0.0046731600000000 ] - [ -0.0006159700000000, 0.0009549000000000, 0.0001346200000000 ] - [ 0.0008340600000000, -0.0037318600000000, 0.0007908500000000 ] - [ 0.0024315300000000, 0.0003400900000000, 0.0097595500000000 ] - [ 0.0003879200000000, 0.0051396800000000, -0.0002514000000000 ] - [ 0.0012003000000000, 0.0011428100000000, 0.0005837600000000 ] - [ -0.0014470500000000, -0.0025399300000000, 0.0000057500000000 ] - [ 0.0001357500000000, -0.0008280800000000, -0.0003107400000000 ] - [ -0.0020102600000000, 0.0028659800000000, 0.0011571300000000 ] - [ 0.0512415900000000, -0.0860119900000000, -0.0697196500000000 ] - [ -0.0000002900000000, 0.0016613400000000, 0.0004763900000000 ] - [ 0.0001805400000000, 0.0004613000000000, -0.0002274100000000 ] - [ -0.0008123300000000, -0.0021810200000000, -0.0008054400000000 ] - [ -0.0008370800000000, -0.0026175300000000, -0.0004190100000000 ] - [ -0.0015647200000000, -0.0011958600000000, 0.0001814000000000 ] - [ 0.0006227600000000, -0.0006094100000000, 0.0000763600000000 ] - [ 0.0002256900000000, -0.0009882800000000, -0.0000044400000000 ] - [ -0.0012744500000000, -0.0009122900000000, -0.0004386500000000 ] - [ 0.0001746600000000, -0.0029044700000000, -0.0032537600000000 ] - [ 0.0008484300000000, 0.0037643300000000, -0.0002896100000000 ] - [ 0.0008800700000000, 0.0048925900000000, -0.0118249100000000 ] - [ 0.0005200300000000, -0.0007986100000000, -0.0007766100000000 ] - [ -0.0000859600000000, -0.0018402700000000, 0.0005341300000000 ] - [ 0.0002909000000000, 0.0015040800000000, -0.0002075400000000 ] - [ -0.0009987300000000, -0.0064827800000000, 0.0013624000000000 ] - [ -0.0008272800000000, 0.0017731600000000, -0.0008513200000000 ] - [ -0.0863958900000000, 0.3048131600000000, 0.0887402300000000 ] - [ 0.0029604500000000, 0.0000367600000000, 0.0008022600000000 ] - [ -0.0013000100000000, 0.0022805800000000, -0.0000815200000000 ] - [ 0.0030875600000000, -0.0105553700000000, -0.0121050100000000 ] - [ -0.0023703900000000, 0.0006701400000000, -0.0007626000000000 ] - [ -0.0000184000000000, -0.0011465000000000, 0.0010162900000000 ] - [ 0.0001706200000000, -0.0004429300000000, -0.0002731400000000 ] - [ -0.0005199700000000, -0.0017835000000000, -0.0000027800000000 ] - [ -0.0005138700000000, -0.0008893500000000, -0.0003268400000000 ] - [ 0.0009376400000000, -0.0000015600000000, 0.0024566800000000 ] - [ -0.0122658100000000, -0.0148547700000000, 0.0061295200000000 ] - [ -0.0003571800000000, -0.0025094500000000, -0.0016517600000000 ] - [ 0.0002197400000000, -0.0000684000000000, -0.0004844500000000 ] - [ 0.0004029100000000, -0.0026027800000000, -0.0003305400000000 ] - [ 0.0107526300000000, -0.0083817900000000, 0.0063042100000000 ] - [ 0.0003059700000000, -0.0023278900000000, -0.0011732200000000 ] - [ 0.0008057000000000, 0.0036811200000000, -0.0017426100000000 ] - [ -0.0025171000000000, -0.0026835300000000, 0.0008404100000000 ] - [ -0.0002448700000000, -0.0008180300000000, 0.0007288700000000 ] - [ 0.0013469800000000, 0.0006746400000000, 0.0002361600000000 ] - [ -0.0011830900000000, 0.0008630300000000, -0.0005959700000000 ] - [ 0.0006176900000000, 0.0003877600000000, 0.0009379800000000 ] - [ 0.0007874000000000, 0.0009938500000000, -0.0008165400000000 ] - [ -0.0026819600000000, 0.0003809600000000, -0.0016746600000000 ] - [ 0.0003931600000000, -0.0001386000000000, 0.0000835400000000 ] - [ 0.0000147200000000, -0.0020493300000000, -0.0000916400000000 ] - [ 0.0001498300000000, -0.0004571100000000, 0.0001641400000000 ] - [ 0.0011542400000000, 0.0018491800000000, -0.0004725300000000 ] - [ 0.0005304200000000, 0.0009531800000000, 0.0001744200000000 ] - [ 0.0004538700000000, -0.0016494200000000, -0.0003292400000000 ] - [ 0.0003653900000000, 0.0008883200000000, 0.0000989700000000 ] - [ 0.0005075900000000, -0.0011008600000000, 0.0001747900000000 ] - [ 0.0004722700000000, -0.0012365600000000, 0.0000027300000000 ] - [ 0.0037100300000000, -0.0029669300000000, -0.0001682400000000 ] - [ -0.0002905300000000, -0.0006495400000000, -0.0003552400000000 ] - [ 0.0003357500000000, -0.0003851800000000, 0.0002268700000000 ] - [ -0.0008915300000000, -0.0001331100000000, 0.0006454400000000 ] - [ 0.0117868100000000, 0.0038306400000000, -0.0040812400000000 ] - [ 0.0063642300000000, -0.0357123100000000, -0.0101183400000000 ] - [ -0.0000307000000000, 0.0024738100000000, -0.0006355700000000 ] - [ -0.0021426200000000, 0.0038624600000000, 0.0007658800000000 ] - [ 0.0003709200000000, -0.0008535000000000, -0.0001570200000000 ] - [ -0.0000850000000000, -0.0000981500000000, -0.0007673500000000 ] - [ 0.0000368100000000, 0.0002158300000000, -0.0002852400000000 ] - [ 0.0005483900000000, -0.0015137400000000, -0.0002629500000000 ] - [ -0.0000835700000000, 0.0011676600000000, 0.0004222100000000 ] - [ 0.0013698100000000, -0.0000935900000000, 0.0002429900000000 ] - [ 0.0001428700000000, 0.0009958700000000, -0.0007181200000000 ] - [ 0.0001891100000000, -0.0003067900000000, 0.0002013300000000 ] - [ -0.0012264900000000, 0.0003392700000000, 0.0000912000000000 ] - [ -0.0002829100000000, 0.0011547900000000, 0.0005630500000000 ]- atom: 54 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ 0.0000768000000000, 0.0002970100000000, -0.0007522400000000 ] - [ 0.0009917400000000, -0.0010706200000000, 0.0007183600000000 ] - [ 0.0002714200000000, 0.0000406400000000, 0.0002329300000000 ] - [ -0.0003098500000000, -0.0002611300000000, -0.0007155500000000 ] - [ 0.0005802500000000, -0.0001927400000000, -0.0002486600000000 ] - [ 0.0001737800000000, -0.0003734400000000, 0.0017957500000000 ] - [ 0.0017349000000000, 0.0058440000000000, -0.0006162700000000 ] - [ -0.0025305400000000, -0.0016673900000000, -0.0011778000000000 ] - [ 0.0005629500000000, 0.0001181300000000, -0.0002622100000000 ] - [ -0.0045117500000000, 0.0002811900000000, 0.0178880400000000 ] - [ 0.0004137200000000, 0.0003859000000000, 0.0002155600000000 ] - [ -0.0001088300000000, -0.0014510500000000, 0.0002699800000000 ] - [ 0.0001996900000000, -0.0003867100000000, 0.0000112800000000 ] - [ 0.0029200200000000, 0.0049589000000000, -0.0112936500000000 ] - [ 0.0001736300000000, 0.0001116700000000, -0.0008185100000000 ] - [ -0.0002150400000000, -0.0001387700000000, -0.0000177200000000 ] - [ -0.0021311000000000, -0.0008875400000000, 0.0001631500000000 ] - [ 0.0000850100000000, -0.0000300200000000, 0.0000870400000000 ] - [ 0.0004850800000000, -0.0028683300000000, -0.0005010800000000 ] - [ 0.0003524600000000, -0.0000552200000000, 0.0004356100000000 ] - [ 0.0047711900000000, 0.0026162800000000, -0.0030494600000000 ] - [ -0.0001856500000000, -0.0003323700000000, -0.0000252300000000 ] - [ -0.0003217300000000, 0.0005382900000000, -0.0007036400000000 ] - [ 0.0005935800000000, -0.0000601200000000, 0.0016647300000000 ] - [ 0.0023279300000000, 0.0007971400000000, 0.0015080900000000 ] - [ 0.0004280800000000, -0.0004497300000000, -0.0002506700000000 ] - [ 0.0000519700000000, -0.0001819100000000, -0.0019206900000000 ] - [ -0.0005477500000000, 0.0014083100000000, 0.0011024300000000 ] - [ 0.0000335500000000, -0.0002593600000000, 0.0000521800000000 ] - [ 0.0011009900000000, 0.0000773100000000, -0.0021699100000000 ] - [ -0.0015526600000000, -0.0009362300000000, -0.0082134700000000 ] - [ -0.0005382900000000, -0.0013087100000000, 0.0002349800000000 ] - [ 0.0003385500000000, 0.0001048800000000, 0.0005677700000000 ] - [ -0.0017185100000000, 0.0013450400000000, -0.0036716600000000 ] - [ -0.0001779900000000, 0.0005973100000000, -0.0007309300000000 ] - [ 0.0007510900000000, -0.0001763300000000, -0.0001021300000000 ] - [ -0.0699725000000000, 0.0741277000000000, 0.1116054700000000 ] - [ -0.0002262700000000, -0.0007379800000000, 0.0006448900000000 ] - [ -0.0001728500000000, 0.0001391600000000, 0.0001791200000000 ] - [ 0.0011198500000000, -0.0000483600000000, 0.0003792000000000 ] - [ -0.0002859600000000, -0.0000984300000000, -0.0002453400000000 ] - [ -0.0008125600000000, 0.0001457800000000, 0.0009261800000000 ] - [ -0.0002278300000000, 0.0002279200000000, 0.0004936000000000 ] - [ -0.0001632400000000, 0.0001263300000000, 0.0000438500000000 ] - [ -0.0006339500000000, -0.0003544200000000, -0.0004052600000000 ] - [ 0.0002852500000000, 0.0007053400000000, 0.0009656100000000 ] - [ 0.0008741300000000, -0.0001665200000000, -0.0009676300000000 ] - [ -0.0022388000000000, 0.0042351700000000, 0.0197710500000000 ] - [ 0.0001516600000000, -0.0001453100000000, -0.0006861500000000 ] - [ 0.0004105400000000, 0.0011515700000000, -0.0004452900000000 ] - [ -0.0005476700000000, -0.0002837100000000, 0.0003106000000000 ] - [ 0.0005825500000000, 0.0010493800000000, -0.0003992800000000 ] - [ 0.0010815400000000, -0.0011251500000000, 0.0041104600000000 ] - [ 0.0862033900000000, -0.0994266000000000, -0.1392728500000000 ] - [ 0.0000937100000000, -0.0005313300000000, 0.0004052800000000 ] - [ -0.0024778300000000, 0.0000128200000000, 0.0004849900000000 ] - [ -0.0019054800000000, 0.0118454400000000, 0.0071411900000000 ] - [ 0.0009878500000000, 0.0006265500000000, 0.0019523900000000 ] - [ -0.0004556100000000, -0.0000909200000000, 0.0005641700000000 ] - [ -0.0000938300000000, 0.0000145000000000, -0.0003003800000000 ] - [ -0.0003789300000000, -0.0001695700000000, -0.0000322900000000 ] - [ -0.0001696400000000, 0.0004844700000000, -0.0002588800000000 ] - [ -0.0001836200000000, -0.0006138000000000, 0.0001035700000000 ] - [ -0.0020150800000000, -0.0056718900000000, -0.0036959000000000 ] - [ -0.0000911100000000, 0.0013156500000000, 0.0014020800000000 ] - [ -0.0002489100000000, -0.0003580600000000, -0.0005760400000000 ] - [ -0.0001144800000000, 0.0007458500000000, 0.0006204600000000 ] - [ 0.0015432700000000, -0.0004378400000000, -0.0033636000000000 ] - [ 0.0000847900000000, 0.0003591900000000, -0.0007525600000000 ] - [ -0.0006427800000000, -0.0015959300000000, 0.0031798200000000 ] - [ -0.0005546300000000, -0.0006049500000000, 0.0004096400000000 ] - [ 0.0004910300000000, 0.0006803600000000, 0.0006279100000000 ] - [ -0.0024933300000000, -0.0006902200000000, -0.0005304900000000 ] - [ -0.0000251200000000, 0.0005967100000000, -0.0000295000000000 ] - [ 0.0005164800000000, -0.0006472700000000, 0.0004285500000000 ] - [ -0.0004889700000000, 0.0000041400000000, 0.0022461000000000 ] - [ 0.0000496800000000, 0.0003001600000000, -0.0013706500000000 ] - [ 0.0001719700000000, -0.0004377800000000, 0.0001550700000000 ] - [ -0.0000996600000000, 0.0004854600000000, -0.0001652000000000 ] - [ 0.0001099000000000, 0.0001089500000000, 0.0000673700000000 ] - [ -0.0003133300000000, -0.0011905100000000, 0.0049267300000000 ] - [ 0.0000213500000000, 0.0002964500000000, -0.0004135800000000 ] - [ 0.0000836100000000, -0.0000978200000000, -0.0003759400000000 ] - [ -0.0002809300000000, -0.0005023800000000, 0.0001713600000000 ] - [ 0.0005156100000000, -0.0003317000000000, 0.0001156000000000 ] - [ 0.0001549700000000, -0.0001763800000000, 0.0001105200000000 ] - [ -0.0005981400000000, 0.0005768600000000, 0.0008356200000000 ] - [ -0.0002257100000000, 0.0004391800000000, -0.0002527300000000 ] - [ -0.0000170300000000, 0.0000704000000000, -0.0000313400000000 ] - [ -0.0003624500000000, 0.0004438100000000, 0.0009787200000000 ] - [ -0.0104708600000000, 0.0016745700000000, 0.0014786500000000 ] - [ 0.0001559600000000, 0.0083001700000000, -0.0041118900000000 ] - [ 0.0013972500000000, -0.0008761200000000, 0.0011308900000000 ] - [ -0.0009938000000000, -0.0008933700000000, 0.0001960300000000 ] - [ -0.0003305100000000, -0.0003410900000000, 0.0004814500000000 ] - [ 0.0000848800000000, 0.0002961100000000, -0.0008170000000000 ] - [ -0.0000714000000000, -0.0001164400000000, -0.0002555400000000 ] - [ 0.0000100100000000, -0.0006076400000000, -0.0000012000000000 ] - [ 0.0000516300000000, 0.0000604500000000, 0.0003373100000000 ] - [ 0.0001248700000000, 0.0005760000000000, 0.0001042900000000 ] - [ -0.0008178200000000, 0.0003744900000000, -0.0009848400000000 ] - [ 0.0002608600000000, 0.0004247900000000, 0.0000950400000000 ] - [ 0.0001829100000000, -0.0000988700000000, -0.0003782300000000 ] - [ -0.0001675700000000, 0.0000122600000000, 0.0012323900000000 ]- atom: 54 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ 0.0003763300000000, -0.0004951900000000, 0.0008289500000000 ] - [ -0.0014509400000000, 0.0012867400000000, -0.0008024700000000 ] - [ 0.0001836700000000, 0.0001688900000000, -0.0001361700000000 ] - [ -0.0001418400000000, 0.0000547700000000, 0.0006194500000000 ] - [ -0.0001298000000000, -0.0000146500000000, 0.0003423300000000 ] - [ -0.0006300600000000, 0.0005832700000000, -0.0018920100000000 ] - [ -0.0012973100000000, -0.0056668900000000, 0.0007546000000000 ] - [ 0.0021015100000000, 0.0014744600000000, 0.0010814200000000 ] - [ -0.0000607300000000, 0.0002117500000000, 0.0002438600000000 ] - [ 0.0040693400000000, -0.0008784800000000, -0.0178372400000000 ] - [ -0.0001368600000000, 0.0001098600000000, 0.0003712100000000 ] - [ 0.0003933100000000, 0.0009597500000000, 0.0003196200000000 ] - [ 0.0002979000000000, 0.0000703600000000, -0.0000320800000000 ] - [ -0.0034323300000000, -0.0053285100000000, 0.0113646100000000 ] - [ -0.0004591900000000, 0.0003799100000000, 0.0002231200000000 ] - [ -0.0000669400000000, -0.0003461400000000, -0.0005681000000000 ] - [ 0.0026275200000000, 0.0012014400000000, -0.0001738400000000 ] - [ -0.0005835500000000, 0.0003562000000000, -0.0000646100000000 ] - [ -0.0001959300000000, 0.0033628200000000, 0.0010806900000000 ] - [ -0.0000641700000000, -0.0004437400000000, 0.0001522900000000 ] - [ -0.0042844000000000, -0.0029560800000000, 0.0030299700000000 ] - [ -0.0003135100000000, 0.0000136000000000, 0.0000470700000000 ] - [ 0.0000323000000000, -0.0000355800000000, 0.0001167900000000 ] - [ -0.0008891700000000, -0.0004480500000000, -0.0022445600000000 ] - [ -0.0018218500000000, -0.0004429000000000, -0.0016452800000000 ] - [ 0.0000147100000000, 0.0001017500000000, 0.0001143900000000 ] - [ -0.0000943500000000, 0.0010631100000000, 0.0011618400000000 ] - [ 0.0005640500000000, -0.0005586500000000, -0.0003688500000000 ] - [ -0.0004847700000000, -0.0000956400000000, 0.0000845100000000 ] - [ -0.0010372100000000, -0.0009544100000000, 0.0029454700000000 ] - [ 0.0011100000000000, 0.0012735300000000, 0.0083722700000000 ] - [ 0.0004836200000000, 0.0004502200000000, -0.0009966200000000 ] - [ 0.0001079700000000, 0.0002546300000000, -0.0007091900000000 ] - [ 0.0021322300000000, -0.0017030800000000, 0.0035407600000000 ] - [ 0.0001322300000000, 0.0002611900000000, -0.0000333500000000 ] - [ -0.0007099300000000, 0.0010487100000000, 0.0008614500000000 ] - [ 0.0730381800000000, -0.0789410400000000, -0.1151339500000000 ] - [ 0.0002727100000000, -0.0001211200000000, 0.0001215700000000 ] - [ -0.0002707600000000, 0.0002196900000000, -0.0000440700000000 ] - [ -0.0011686500000000, -0.0008248100000000, -0.0011421500000000 ] - [ -0.0006961900000000, -0.0007272100000000, -0.0000181200000000 ] - [ -0.0001700800000000, 0.0006654300000000, -0.0011897000000000 ] - [ 0.0002300900000000, -0.0001557600000000, 0.0000684000000000 ] - [ -0.0001586900000000, -0.0000422200000000, -0.0001726700000000 ] - [ 0.0003067900000000, 0.0002646900000000, 0.0002701300000000 ] - [ 0.0002045900000000, -0.0014942800000000, -0.0009940800000000 ] - [ -0.0008700100000000, 0.0005993200000000, 0.0004513500000000 ] - [ 0.0025771400000000, -0.0042901400000000, -0.0200469600000000 ] - [ 0.0004437800000000, -0.0003507700000000, -0.0007590300000000 ] - [ 0.0000747400000000, -0.0003744800000000, 0.0004121700000000 ] - [ 0.0005383000000000, -0.0001277100000000, -0.0008356300000000 ] - [ -0.0005762100000000, -0.0014758900000000, 0.0009224000000000 ] - [ -0.0001240800000000, 0.0003112700000000, -0.0038716000000000 ] - [ -0.0893337200000000, 0.1045527400000000, 0.1432564100000000 ] - [ 0.0001980000000000, -0.0001661500000000, 0.0009125400000000 ] - [ 0.0019857400000000, 0.0007689200000000, -0.0004681800000000 ] - [ 0.0022156500000000, -0.0118562200000000, -0.0070125600000000 ] - [ -0.0015862700000000, -0.0001263200000000, -0.0005089900000000 ] - [ -0.0001391200000000, -0.0004077600000000, 0.0008830000000000 ] - [ 0.0000934200000000, 0.0000608500000000, -0.0002612600000000 ] - [ -0.0001806400000000, -0.0004618700000000, -0.0001783100000000 ] - [ -0.0003900200000000, 0.0001402800000000, 0.0000462900000000 ] - [ -0.0002992300000000, -0.0001663100000000, -0.0000535000000000 ] - [ 0.0025724300000000, 0.0061300100000000, 0.0023132500000000 ] - [ 0.0000889700000000, -0.0013895600000000, -0.0019628100000000 ] - [ -0.0000256600000000, -0.0003379600000000, -0.0007409900000000 ] - [ 0.0001216000000000, -0.0003330700000000, -0.0000963500000000 ] - [ -0.0005093100000000, 0.0011982600000000, 0.0036633200000000 ] - [ -0.0003574200000000, 0.0003295400000000, -0.0005673700000000 ] - [ 0.0012089300000000, 0.0022551200000000, -0.0029784000000000 ] - [ 0.0005445400000000, 0.0005184700000000, 0.0001533400000000 ] - [ -0.0002139300000000, 0.0000150300000000, 0.0006890800000000 ] - [ 0.0015191700000000, -0.0001222600000000, 0.0002680200000000 ] - [ -0.0009611700000000, 0.0002212800000000, -0.0002389100000000 ] - [ -0.0005115300000000, 0.0007206500000000, 0.0001333100000000 ] - [ 0.0001722400000000, 0.0000837200000000, -0.0023802300000000 ] - [ -0.0003836300000000, -0.0003851600000000, 0.0012271900000000 ] - [ 0.0003163100000000, -0.0003419700000000, -0.0001831500000000 ] - [ 0.0000926800000000, -0.0000721300000000, -0.0003571200000000 ] - [ 0.0002122600000000, -0.0000240900000000, 0.0000671800000000 ] - [ 0.0009369800000000, 0.0006898900000000, -0.0063692800000000 ] - [ 0.0004674100000000, 0.0004866700000000, 0.0003813100000000 ] - [ -0.0000887000000000, -0.0003297300000000, -0.0001480300000000 ] - [ 0.0002898300000000, 0.0000866600000000, 0.0003498700000000 ] - [ 0.0004656000000000, -0.0004868600000000, 0.0001496900000000 ] - [ 0.0004036600000000, -0.0004561600000000, 0.0001042000000000 ] - [ 0.0008757800000000, -0.0012788000000000, 0.0004842100000000 ] - [ -0.0002628400000000, 0.0003387200000000, 0.0002829400000000 ] - [ 0.0003411500000000, -0.0001592100000000, 0.0001656000000000 ] - [ -0.0002397600000000, 0.0000480800000000, 0.0004665400000000 ] - [ 0.0100255800000000, -0.0022166700000000, -0.0000151600000000 ] - [ -0.0001829400000000, -0.0083097100000000, 0.0036204300000000 ] - [ -0.0019499400000000, 0.0002533800000000, -0.0013494100000000 ] - [ 0.0004254800000000, 0.0015400500000000, -0.0004014200000000 ] - [ -0.0001559800000000, -0.0004436300000000, -0.0004472800000000 ] - [ 0.0005110600000000, 0.0001975700000000, -0.0006286400000000 ] - [ 0.0000694500000000, 0.0000381800000000, -0.0003050500000000 ] - [ -0.0002861600000000, -0.0000964600000000, -0.0013147000000000 ] - [ -0.0000455700000000, 0.0003617900000000, 0.0001878800000000 ] - [ 0.0008597100000000, 0.0002379100000000, 0.0001606200000000 ] - [ 0.0005436700000000, 0.0003251500000000, -0.0003344000000000 ] - [ 0.0002981200000000, 0.0002031800000000, 0.0001174100000000 ] - [ -0.0001843700000000, 0.0000239000000000, 0.0009431100000000 ] - [ 0.0004389500000000, 0.0006881200000000, 0.0000844000000000 ]- atom: 55 displacement: [ 0.0099999932882942, 0.0000000000000000, -0.0000115859428307 ] forces: - [ -0.0032066300000000, -0.0042125100000000, 0.0024062900000000 ] - [ 0.0066169200000000, -0.0028420000000000, -0.0017958700000000 ] - [ -0.0022501000000000, 0.0018804800000000, 0.0032675700000000 ] - [ -0.0041611900000000, 0.0014630400000000, -0.0015068500000000 ] - [ 0.0001976000000000, -0.0011289100000000, -0.0004498700000000 ] - [ -0.0015924400000000, -0.0004350500000000, 0.0000067800000000 ] - [ 0.0000761500000000, 0.0008659500000000, -0.0004134500000000 ] - [ -0.0001930400000000, 0.0019022500000000, 0.0011521700000000 ] - [ 0.0011475800000000, -0.0001118200000000, 0.0000946700000000 ] - [ -0.0098527600000000, 0.0045427900000000, -0.0072570900000000 ] - [ 0.1474655500000000, -0.0052144800000000, 0.0134603700000000 ] - [ -0.0016390400000000, -0.0012191900000000, -0.0001737500000000 ] - [ 0.0031786400000000, -0.0007354400000000, -0.0005106100000000 ] - [ -0.0015258900000000, 0.0010133900000000, 0.0007875500000000 ] - [ 0.0074677000000000, -0.0006161800000000, 0.0078919600000000 ] - [ -0.0023326300000000, -0.0001558300000000, -0.0006163400000000 ] - [ -0.0031330100000000, -0.0002290300000000, -0.0006914800000000 ] - [ -0.0000804500000000, 0.0018447300000000, -0.0001066700000000 ] - [ -0.0010324300000000, 0.0005255300000000, 0.0003817900000000 ] - [ 0.0032287700000000, -0.0013822000000000, 0.0015423600000000 ] - [ -0.0029241400000000, -0.0005197900000000, -0.0007394500000000 ] - [ 0.0007307100000000, 0.0007743200000000, -0.0015105800000000 ] - [ -0.0012407800000000, 0.0003009700000000, -0.0004631400000000 ] - [ 0.0090556200000000, 0.0025304400000000, -0.0044145900000000 ] - [ -0.0057635300000000, -0.0000144100000000, -0.0005304000000000 ] - [ 0.0032499600000000, -0.0016157900000000, 0.0005252500000000 ] - [ -0.0005134900000000, -0.0000262000000000, -0.0002504100000000 ] - [ 0.1288358600000000, -0.0573693500000000, -0.0660730200000000 ] - [ 0.0046499500000000, 0.0110870300000000, -0.0023481500000000 ] - [ 0.0020407200000000, 0.0006293800000000, 0.0004685000000000 ] - [ -0.0035036400000000, -0.0000601700000000, -0.0018818900000000 ] - [ -0.0012712100000000, -0.0015578500000000, -0.0004104100000000 ] - [ 0.0022929700000000, 0.0014086200000000, -0.0001814300000000 ] - [ -0.0018703500000000, -0.0002885900000000, -0.0006080000000000 ] - [ 0.0036367100000000, -0.0036087800000000, -0.0110673800000000 ] - [ -0.0012375600000000, 0.0007624600000000, 0.0002223900000000 ] - [ -0.0034232800000000, 0.0018156300000000, 0.0005623700000000 ] - [ -0.0017697700000000, 0.0000401500000000, 0.0001523600000000 ] - [ 0.0012594300000000, -0.0000264600000000, 0.0002766100000000 ] - [ -0.0012557700000000, -0.0129605600000000, 0.0000129500000000 ] - [ -0.0008713400000000, 0.0013312000000000, -0.0002732600000000 ] - [ -0.0006223400000000, 0.0002586800000000, -0.0003091500000000 ] - [ -0.0024090000000000, 0.0012705700000000, -0.0006415300000000 ] - [ -0.0014419100000000, 0.0010409500000000, -0.0004766400000000 ] - [ -0.0007184300000000, -0.0003206400000000, -0.0000626500000000 ] - [ 0.0005790000000000, -0.0004835900000000, -0.0000304000000000 ] - [ -0.0025726200000000, -0.0143527400000000, -0.0026103600000000 ] - [ 0.0012503800000000, -0.0007460300000000, -0.0001389900000000 ] - [ -0.0018374800000000, -0.0003464100000000, -0.0007826300000000 ] - [ 0.0013118600000000, 0.0012428500000000, 0.0002439600000000 ] - [ -0.0019105500000000, -0.0008333600000000, -0.0020997300000000 ] - [ 0.0004043600000000, 0.0002076500000000, 0.0001981100000000 ] - [ 0.0003690500000000, -0.0008102300000000, -0.0001815600000000 ] - [ 0.0026420800000000, -0.0031556900000000, 0.0005133500000000 ] - [ -0.3533920900000000, 0.0831679100000000, 0.0687956900000000 ] - [ -0.0017751700000000, -0.0004544700000000, 0.0009115200000000 ] - [ 0.0020276000000000, 0.0002367100000000, 0.0039155600000000 ] - [ 0.0027527100000000, 0.0002167000000000, 0.0012123100000000 ] - [ -0.0052850500000000, -0.0016014300000000, 0.0009601700000000 ] - [ 0.0120688400000000, -0.0151323400000000, -0.0031088300000000 ] - [ -0.0011419700000000, 0.0003681300000000, -0.0001221900000000 ] - [ -0.0010351000000000, -0.0001220000000000, -0.0000284000000000 ] - [ 0.0015495400000000, 0.0007266500000000, -0.0173152400000000 ] - [ 0.0075175900000000, 0.0008139600000000, -0.0006114800000000 ] - [ 0.0013546500000000, 0.0005429700000000, -0.0003918100000000 ] - [ -0.0049362700000000, -0.0005066700000000, -0.0005577200000000 ] - [ 0.0003764200000000, 0.0008502800000000, 0.0002198100000000 ] - [ 0.0354636700000000, -0.0018481800000000, 0.0051708500000000 ] - [ 0.0014076500000000, 0.0008184800000000, -0.0003556700000000 ] - [ 0.0014230000000000, -0.0001076500000000, 0.0000198800000000 ] - [ 0.0021758900000000, 0.0003203300000000, 0.0000316100000000 ] - [ 0.0018153100000000, 0.0003717300000000, 0.0009772600000000 ] - [ 0.0018243100000000, 0.0018376700000000, 0.0010923000000000 ] - [ 0.0017457200000000, 0.0007766000000000, 0.0028342700000000 ] - [ 0.0006597100000000, 0.0000528400000000, 0.0002740100000000 ] - [ 0.0008587100000000, 0.0002815300000000, 0.0006638100000000 ] - [ 0.0023653300000000, -0.0000129000000000, 0.0011609500000000 ] - [ 0.0111627200000000, 0.0007710500000000, 0.0151494000000000 ] - [ 0.0008136300000000, -0.0000360100000000, -0.0002995200000000 ] - [ -0.0003454500000000, -0.0021916400000000, 0.0022141500000000 ] - [ 0.0017983600000000, -0.0006765100000000, -0.0007454200000000 ] - [ 0.0001841600000000, 0.0027487600000000, -0.0019263900000000 ] - [ 0.0005491700000000, -0.0004634500000000, -0.0002972500000000 ] - [ 0.0136428700000000, 0.0093540200000000, -0.0058675000000000 ] - [ 0.0012494100000000, -0.0012396400000000, 0.0005366200000000 ] - [ 0.0002259400000000, -0.0038696600000000, -0.0006547300000000 ] - [ 0.0012593200000000, -0.0005141300000000, 0.0006620300000000 ] - [ 0.0008939600000000, 0.0000521700000000, 0.0003692000000000 ] - [ -0.0000163600000000, -0.0002475800000000, -0.0002603400000000 ] - [ -0.0015394300000000, 0.0003234500000000, 0.0006165000000000 ] - [ 0.0021241200000000, -0.0002298100000000, 0.0005825800000000 ] - [ 0.0006112100000000, -0.0008374800000000, -0.0002735400000000 ] - [ 0.0008583900000000, 0.0000421800000000, 0.0000038000000000 ] - [ 0.0022190100000000, 0.0000300400000000, -0.0003150200000000 ] - [ 0.0002871700000000, -0.0003860200000000, 0.0002507600000000 ] - [ -0.0012031300000000, -0.0002957000000000, -0.0005480000000000 ] - [ -0.0007233600000000, 0.0006076800000000, -0.0005363200000000 ] - [ 0.0006860300000000, -0.0002237200000000, -0.0006322300000000 ] - [ -0.0014115900000000, 0.0025434700000000, 0.0017228300000000 ] - [ 0.0010192200000000, 0.0002828200000000, 0.0003371000000000 ] - [ -0.0037506600000000, 0.0039680200000000, 0.0001325800000000 ] - [ -0.0001710700000000, -0.0000686700000000, 0.0003768500000000 ] - [ -0.0016243900000000, -0.0023775700000000, 0.0009767100000000 ] - [ -0.0021509800000000, -0.0000226700000000, 0.0001168500000000 ]- atom: 55 displacement: [ -0.0099999932882942, 0.0000000000000000, 0.0000115859428307 ] forces: - [ 0.0036667900000000, 0.0039938700000000, -0.0022880000000000 ] - [ -0.0070076700000000, 0.0031054800000000, 0.0017586500000000 ] - [ 0.0027101200000000, -0.0016842600000000, -0.0031927000000000 ] - [ 0.0037152500000000, -0.0016774100000000, 0.0014198600000000 ] - [ 0.0002493800000000, 0.0009241100000000, 0.0005451500000000 ] - [ 0.0011408700000000, 0.0006456400000000, -0.0001028400000000 ] - [ 0.0003885900000000, -0.0006612300000000, 0.0005093500000000 ] - [ -0.0002527700000000, -0.0021255400000000, -0.0012549100000000 ] - [ -0.0006493500000000, 0.0004328000000000, -0.0001146800000000 ] - [ 0.0093414400000000, -0.0041956100000000, 0.0072530600000000 ] - [ -0.1575164000000000, 0.0063654700000000, -0.0138083700000000 ] - [ 0.0019294000000000, 0.0007175500000000, 0.0007648800000000 ] - [ -0.0026691000000000, 0.0004169200000000, 0.0004867500000000 ] - [ 0.0010400300000000, -0.0013314900000000, -0.0007631800000000 ] - [ -0.0077821100000000, 0.0011248800000000, -0.0085211900000000 ] - [ 0.0020541800000000, -0.0003492000000000, 0.0000304900000000 ] - [ 0.0036384800000000, 0.0005555400000000, 0.0006647200000000 ] - [ -0.0004239300000000, -0.0015285900000000, 0.0001301300000000 ] - [ 0.0013224000000000, -0.0000289300000000, 0.0002048200000000 ] - [ -0.0029614700000000, 0.0008866000000000, -0.0009653100000000 ] - [ 0.0034305500000000, 0.0002053200000000, 0.0007208900000000 ] - [ -0.0012373700000000, -0.0011002300000000, 0.0015352200000000 ] - [ 0.0009603100000000, 0.0001967300000000, -0.0001240500000000 ] - [ -0.0093836300000000, -0.0031051800000000, 0.0038546700000000 ] - [ 0.0062095300000000, 0.0003701300000000, 0.0004022600000000 ] - [ -0.0028141600000000, 0.0012695700000000, -0.0006602000000000 ] - [ 0.0004751000000000, 0.0008906300000000, -0.0005068700000000 ] - [ -0.1238900000000000, 0.0547724100000000, 0.0628079800000000 ] - [ -0.0051497400000000, -0.0114882300000000, 0.0024942700000000 ] - [ -0.0019969000000000, -0.0015105400000000, 0.0003082900000000 ] - [ 0.0030673200000000, 0.0004161900000000, 0.0020088600000000 ] - [ 0.0012372000000000, 0.0006870900000000, -0.0003516700000000 ] - [ -0.0018588300000000, -0.0010647100000000, 0.0000497400000000 ] - [ 0.0023215400000000, -0.0000623800000000, 0.0004764900000000 ] - [ -0.0037120500000000, 0.0044883300000000, 0.0103265300000000 ] - [ 0.0012856000000000, 0.0000985300000000, 0.0005391200000000 ] - [ 0.0029906400000000, -0.0021624600000000, -0.0004208300000000 ] - [ 0.0018162000000000, -0.0009115000000000, 0.0006062900000000 ] - [ -0.0017114800000000, 0.0003795900000000, -0.0001466000000000 ] - [ 0.0011935800000000, 0.0121672500000000, -0.0007669500000000 ] - [ -0.0001181900000000, -0.0021477700000000, 0.0000102300000000 ] - [ -0.0003619900000000, 0.0005600300000000, 0.0000451700000000 ] - [ 0.0024166300000000, -0.0012079600000000, 0.0012059200000000 ] - [ 0.0011156100000000, -0.0009597500000000, 0.0003461900000000 ] - [ 0.0003935100000000, 0.0002377000000000, -0.0000718300000000 ] - [ -0.0000941800000000, -0.0002962100000000, -0.0000069200000000 ] - [ 0.0024808300000000, 0.0147660500000000, 0.0020644400000000 ] - [ -0.0009349800000000, 0.0008283400000000, 0.0002673800000000 ] - [ 0.0024447300000000, -0.0001515800000000, -0.0006603700000000 ] - [ -0.0008311100000000, -0.0004659000000000, -0.0002789000000000 ] - [ 0.0019078600000000, 0.0004158300000000, 0.0015622600000000 ] - [ -0.0003985500000000, -0.0006288400000000, 0.0003240500000000 ] - [ 0.0006052500000000, -0.0000055900000000, 0.0004441200000000 ] - [ -0.0020816900000000, 0.0025052500000000, -0.0003006400000000 ] - [ 0.3588073600000000, -0.0810796900000000, -0.0625171000000000 ] - [ 0.0012829400000000, 0.0012481900000000, -0.0008979400000000 ] - [ -0.0017074500000000, -0.0003187200000000, -0.0037622100000000 ] - [ -0.0033564100000000, 0.0002805500000000, 0.0002357600000000 ] - [ 0.0047100800000000, 0.0010767700000000, 0.0004816200000000 ] - [ -0.0122095000000000, 0.0153812500000000, 0.0025783200000000 ] - [ 0.0005842100000000, -0.0009993800000000, -0.0000886600000000 ] - [ 0.0004738500000000, 0.0007576300000000, -0.0001835900000000 ] - [ -0.0020648800000000, -0.0015160900000000, 0.0172675500000000 ] - [ -0.0068985700000000, -0.0003162200000000, -0.0008334200000000 ] - [ -0.0013574800000000, -0.0006160700000000, -0.0001707500000000 ] - [ 0.0046825300000000, -0.0001915500000000, -0.0007522400000000 ] - [ -0.0003716500000000, -0.0004221900000000, 0.0003041800000000 ] - [ -0.0337642300000000, 0.0026621300000000, -0.0048547000000000 ] - [ -0.0016904500000000, -0.0001169700000000, -0.0009591300000000 ] - [ -0.0008703000000000, 0.0007353000000000, 0.0001933200000000 ] - [ -0.0021758700000000, -0.0003883600000000, 0.0005284900000000 ] - [ -0.0015400900000000, 0.0003280000000000, 0.0003373500000000 ] - [ -0.0028118900000000, -0.0026716600000000, -0.0013625800000000 ] - [ -0.0027291400000000, 0.0000388700000000, -0.0031063000000000 ] - [ -0.0006606200000000, 0.0000201600000000, 0.0002879700000000 ] - [ -0.0011850100000000, -0.0002005400000000, -0.0008010900000000 ] - [ -0.0026907900000000, -0.0000719400000000, -0.0012892200000000 ] - [ -0.0107388300000000, -0.0015560000000000, -0.0153115500000000 ] - [ -0.0008216600000000, 0.0004597600000000, -0.0002240700000000 ] - [ 0.0006789100000000, 0.0022857400000000, -0.0020881600000000 ] - [ -0.0012059000000000, 0.0001785700000000, -0.0006986900000000 ] - [ 0.0003102800000000, -0.0019831900000000, 0.0019053700000000 ] - [ -0.0005577100000000, 0.0000421700000000, -0.0002251700000000 ] - [ -0.0137879800000000, -0.0098726600000000, 0.0064740900000000 ] - [ -0.0002665800000000, 0.0004261900000000, -0.0002703400000000 ] - [ 0.0003390800000000, 0.0032576300000000, 0.0008688600000000 ] - [ -0.0009869800000000, -0.0001813000000000, 0.0006563200000000 ] - [ -0.0013857200000000, 0.0007315500000000, -0.0003344300000000 ] - [ 0.0003438600000000, 0.0001639200000000, 0.0003971600000000 ] - [ 0.0009445300000000, 0.0001746600000000, 0.0008294800000000 ] - [ -0.0027283400000000, -0.0002717200000000, 0.0008612100000000 ] - [ -0.0006154600000000, 0.0009088000000000, -0.0002892400000000 ] - [ -0.0014213100000000, -0.0006780400000000, -0.0002118200000000 ] - [ -0.0027782700000000, 0.0005959000000000, 0.0000991800000000 ] - [ -0.0007759000000000, -0.0003927500000000, -0.0002209100000000 ] - [ 0.0018123500000000, 0.0007968200000000, -0.0008985600000000 ] - [ 0.0007270700000000, -0.0006831900000000, -0.0000226200000000 ] - [ -0.0009690600000000, -0.0004734900000000, -0.0006818400000000 ] - [ 0.0014290000000000, -0.0021302300000000, -0.0012003600000000 ] - [ -0.0000332100000000, 0.0005380300000000, -0.0000715000000000 ] - [ 0.0035109200000000, -0.0032782000000000, -0.0014550900000000 ] - [ 0.0007346600000000, 0.0007018000000000, -0.0001676000000000 ] - [ 0.0016332100000000, 0.0023231900000000, -0.0004180200000000 ] - [ 0.0024411200000000, 0.0007238400000000, 0.0012014900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004334300000000, 0.0012229000000000, 0.0001650500000000 ] - [ -0.0025149400000000, 0.0025159200000000, -0.0019886300000000 ] - [ 0.0017913600000000, 0.0013876300000000, -0.0015106900000000 ] - [ 0.0005908900000000, 0.0006889900000000, 0.0005421400000000 ] - [ -0.0005247200000000, -0.0014079100000000, -0.0005591500000000 ] - [ -0.0004677600000000, -0.0006643600000000, 0.0000583800000000 ] - [ 0.0009913600000000, -0.0010641500000000, 0.0004520300000000 ] - [ 0.0009000200000000, -0.0031293800000000, -0.0016109700000000 ] - [ -0.0000640700000000, -0.0016148800000000, -0.0000589300000000 ] - [ 0.0009063700000000, 0.0009848200000000, 0.0012452700000000 ] - [ -0.0074083400000000, 0.0188032500000000, 0.0009532700000000 ] - [ -0.0000839500000000, -0.0003042600000000, -0.0006149400000000 ] - [ -0.0024591500000000, -0.0034678700000000, 0.0015760500000000 ] - [ 0.0007199800000000, 0.0005641700000000, -0.0003122700000000 ] - [ -0.0009610700000000, 0.0029228400000000, -0.0015757200000000 ] - [ -0.0000854600000000, -0.0002297100000000, -0.0000822600000000 ] - [ 0.0002468100000000, 0.0008120600000000, 0.0001310400000000 ] - [ -0.0001415100000000, -0.0022484400000000, 0.0000993100000000 ] - [ 0.0002103600000000, -0.0008142100000000, 0.0005464600000000 ] - [ -0.0007104200000000, -0.0007080100000000, 0.0004740100000000 ] - [ -0.0001389200000000, 0.0004286000000000, -0.0004582400000000 ] - [ -0.0000212400000000, -0.0015060800000000, 0.0012928700000000 ] - [ 0.0000176100000000, -0.0003861300000000, -0.0003772600000000 ] - [ -0.0029006900000000, -0.0102158500000000, 0.0049210900000000 ] - [ 0.0005957300000000, 0.0012679900000000, -0.0000036900000000 ] - [ 0.0002220300000000, -0.0005724300000000, 0.0002597800000000 ] - [ 0.0001848600000000, -0.0006101500000000, -0.0004388300000000 ] - [ -0.0529016700000000, 0.0561863200000000, 0.0370889100000000 ] - [ 0.0033874600000000, -0.0070813100000000, 0.0014210800000000 ] - [ 0.0001801300000000, 0.0011305500000000, 0.0028167600000000 ] - [ -0.0002097300000000, 0.0013431100000000, -0.0003740400000000 ] - [ -0.0014366700000000, -0.0016855900000000, -0.0002259300000000 ] - [ -0.0002842500000000, -0.0040431500000000, 0.0001335300000000 ] - [ 0.0004914600000000, -0.0002927100000000, -0.0002577300000000 ] - [ -0.0008680200000000, 0.0026897500000000, -0.0006670800000000 ] - [ 0.0002339900000000, -0.0004707500000000, 0.0004665000000000 ] - [ 0.0008604500000000, -0.0006557900000000, 0.0005826400000000 ] - [ 0.0004563400000000, -0.0011052100000000, 0.0004395600000000 ] - [ -0.0005211600000000, -0.0014056500000000, -0.0000242600000000 ] - [ -0.0041233700000000, -0.0006978300000000, 0.0011594700000000 ] - [ 0.0012097800000000, 0.0004919100000000, -0.0003359300000000 ] - [ -0.0005949600000000, 0.0012804400000000, 0.0000389100000000 ] - [ -0.0005185000000000, -0.0010465600000000, 0.0018448300000000 ] - [ 0.0005376300000000, 0.0004786500000000, -0.0008389600000000 ] - [ -0.0000244600000000, 0.0012313600000000, -0.0005077300000000 ] - [ -0.0000083800000000, 0.0001983200000000, -0.0000393800000000 ] - [ -0.0096897200000000, 0.0147553200000000, 0.0050774600000000 ] - [ -0.0008120200000000, 0.0001079300000000, 0.0000513900000000 ] - [ 0.0001470700000000, 0.0000585800000000, -0.0009322000000000 ] - [ 0.0015472700000000, 0.0013032500000000, 0.0003001100000000 ] - [ 0.0002073200000000, -0.0023167500000000, -0.0010183200000000 ] - [ 0.0003032700000000, 0.0008582800000000, 0.0000829400000000 ] - [ -0.0002422900000000, -0.0006005400000000, -0.0002041200000000 ] - [ -0.0004010800000000, -0.0006997400000000, -0.0002111300000000 ] - [ 0.0810237400000000, -0.0735159200000000, -0.0442166700000000 ] - [ -0.0007702400000000, 0.0015981700000000, -0.0030675700000000 ] - [ 0.0007035000000000, -0.0011438700000000, -0.0001802200000000 ] - [ -0.0003276100000000, -0.0001380500000000, 0.0006655300000000 ] - [ -0.0005000700000000, 0.0057620300000000, 0.0001679900000000 ] - [ -0.0118545800000000, 0.0054248200000000, 0.0019460500000000 ] - [ -0.0002426500000000, 0.0008499600000000, 0.0001621500000000 ] - [ -0.0000899900000000, 0.0029927400000000, -0.0000556500000000 ] - [ -0.0002292100000000, -0.0059465800000000, 0.0015860300000000 ] - [ -0.0003058000000000, -0.0002562600000000, -0.0006958200000000 ] - [ 0.0002496100000000, -0.0005601900000000, 0.0000508100000000 ] - [ 0.0000160900000000, -0.0015262900000000, -0.0004913200000000 ] - [ -0.0000068100000000, 0.0007473300000000, 0.0004904300000000 ] - [ -0.0008094700000000, -0.0060492800000000, -0.0009667300000000 ] - [ 0.0003318600000000, 0.0003145600000000, -0.0008733400000000 ] - [ -0.0000893700000000, -0.0004906500000000, 0.0003783600000000 ] - [ -0.0004152600000000, -0.0005748900000000, 0.0002755000000000 ] - [ 0.0001188800000000, 0.0004191400000000, 0.0007981200000000 ] - [ 0.0007029100000000, -0.0003311300000000, 0.0002248700000000 ] - [ -0.0004471300000000, -0.0002952600000000, -0.0000639200000000 ] - [ -0.0000121000000000, 0.0004012300000000, 0.0002728700000000 ] - [ -0.0001079800000000, 0.0000116600000000, 0.0001616700000000 ] - [ -0.0002849400000000, -0.0005573900000000, -0.0001823500000000 ] - [ 0.0003302100000000, -0.0053862800000000, -0.0008115300000000 ] - [ -0.0001681500000000, 0.0006795000000000, -0.0003612400000000 ] - [ -0.0007484700000000, 0.0011048900000000, -0.0018885700000000 ] - [ -0.0000972700000000, -0.0002701600000000, -0.0006308800000000 ] - [ 0.0009394100000000, 0.0006356800000000, -0.0007264000000000 ] - [ -0.0001586700000000, 0.0003722100000000, -0.0001817800000000 ] - [ 0.0038467100000000, -0.0034727600000000, -0.0009808500000000 ] - [ -0.0000397900000000, -0.0001394100000000, -0.0002157000000000 ] - [ -0.0007071500000000, 0.0023007400000000, 0.0008618700000000 ] - [ -0.0000265500000000, 0.0000829900000000, 0.0007053300000000 ] - [ -0.0005074200000000, 0.0005261500000000, -0.0000416700000000 ] - [ 0.0001343200000000, 0.0007863500000000, 0.0003410600000000 ] - [ -0.0001398800000000, 0.0011379500000000, 0.0009471000000000 ] - [ -0.0005280300000000, -0.0002426200000000, 0.0006576800000000 ] - [ -0.0003355200000000, 0.0007514500000000, -0.0003727100000000 ] - [ -0.0002971000000000, -0.0005955200000000, -0.0000995200000000 ] - [ -0.0002114900000000, -0.0003303200000000, -0.0000679600000000 ] - [ -0.0001882200000000, 0.0000166500000000, -0.0000658700000000 ] - [ 0.0009609400000000, 0.0018867300000000, -0.0009748200000000 ] - [ 0.0001842200000000, 0.0009322700000000, -0.0001391700000000 ] - [ -0.0002616600000000, 0.0000609800000000, -0.0007336400000000 ] - [ 0.0007191800000000, -0.0007313300000000, 0.0005793100000000 ] - [ 0.0003895600000000, 0.0011732300000000, 0.0000107600000000 ] - [ 0.0034642100000000, 0.0028248400000000, -0.0015491100000000 ] - [ 0.0004382900000000, 0.0014818200000000, -0.0002038200000000 ] - [ 0.0004575200000000, 0.0043153800000000, -0.0002917500000000 ] - [ 0.0005098300000000, 0.0002951800000000, 0.0008546100000000 ]- atom: 55 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008886400000000, -0.0014170000000000, -0.0000732300000000 ] - [ 0.0021361900000000, -0.0022235200000000, 0.0019984700000000 ] - [ -0.0013393400000000, -0.0011694000000000, 0.0016065700000000 ] - [ -0.0010533600000000, -0.0008831600000000, -0.0006395200000000 ] - [ 0.0009824700000000, 0.0011981100000000, 0.0006582900000000 ] - [ 0.0000144400000000, 0.0008685200000000, -0.0001529000000000 ] - [ -0.0005427800000000, 0.0012707500000000, -0.0003612900000000 ] - [ -0.0013599100000000, 0.0029314100000000, 0.0015294100000000 ] - [ 0.0005654900000000, 0.0019373800000000, 0.0000350800000000 ] - [ -0.0013931100000000, -0.0006786100000000, -0.0012013300000000 ] - [ 0.0084036800000000, -0.0184055300000000, -0.0002495600000000 ] - [ 0.0003638300000000, -0.0001916000000000, 0.0011996100000000 ] - [ 0.0029463500000000, 0.0031397500000000, -0.0015908400000000 ] - [ -0.0012240800000000, -0.0008929700000000, 0.0003355300000000 ] - [ 0.0006729100000000, -0.0024146300000000, 0.0009613900000000 ] - [ -0.0002013000000000, -0.0002625400000000, -0.0005034300000000 ] - [ 0.0002442800000000, -0.0004949700000000, -0.0001536500000000 ] - [ -0.0003515100000000, 0.0025723200000000, -0.0000798600000000 ] - [ 0.0000708600000000, 0.0013117600000000, 0.0000389300000000 ] - [ 0.0010037000000000, 0.0002034600000000, 0.0001158000000000 ] - [ 0.0006337000000000, -0.0007593700000000, 0.0004364400000000 ] - [ -0.0004750700000000, 0.0011851800000000, -0.0012693000000000 ] - [ -0.0003051700000000, 0.0008816500000000, -0.0002106700000000 ] - [ 0.0026314900000000, 0.0097957500000000, -0.0055378600000000 ] - [ -0.0001522900000000, -0.0009089500000000, -0.0001326100000000 ] - [ 0.0002292800000000, 0.0002241700000000, -0.0003898600000000 ] - [ -0.0002312400000000, 0.0014777400000000, -0.0003218000000000 ] - [ 0.0542908100000000, -0.0552085000000000, -0.0371744900000000 ] - [ -0.0037940100000000, 0.0067381000000000, -0.0012927700000000 ] - [ -0.0001325600000000, -0.0020149500000000, -0.0020670200000000 ] - [ -0.0002422800000000, -0.0009846600000000, 0.0005051000000000 ] - [ 0.0013846100000000, 0.0008230100000000, -0.0005321900000000 ] - [ 0.0007316800000000, 0.0044028600000000, -0.0002719200000000 ] - [ -0.0000498300000000, -0.0000675600000000, 0.0001219500000000 ] - [ 0.0008388600000000, -0.0018539400000000, -0.0001377600000000 ] - [ -0.0001899800000000, 0.0013385200000000, 0.0002977600000000 ] - [ -0.0013155100000000, 0.0002926600000000, -0.0004531900000000 ] - [ -0.0004140500000000, 0.0002424900000000, 0.0003219500000000 ] - [ 0.0000801100000000, 0.0017559900000000, 0.0001591900000000 ] - [ 0.0041031600000000, -0.0002251300000000, -0.0019327200000000 ] - [ -0.0021863700000000, -0.0013061700000000, 0.0000697500000000 ] - [ -0.0003846300000000, -0.0004664200000000, -0.0003043900000000 ] - [ 0.0005130300000000, 0.0011109400000000, -0.0012752400000000 ] - [ -0.0008592600000000, -0.0003959800000000, 0.0006987100000000 ] - [ -0.0002996400000000, -0.0013191600000000, 0.0003788400000000 ] - [ 0.0004981700000000, -0.0009798100000000, 0.0000091400000000 ] - [ 0.0098770200000000, -0.0146089400000000, -0.0057360300000000 ] - [ 0.0011431200000000, -0.0000203800000000, 0.0000820500000000 ] - [ 0.0004475200000000, -0.0005583800000000, -0.0005150900000000 ] - [ -0.0010525200000000, -0.0005189700000000, -0.0003306100000000 ] - [ -0.0002175600000000, 0.0019047100000000, 0.0004963700000000 ] - [ -0.0002936100000000, -0.0012783600000000, 0.0004391700000000 ] - [ 0.0012278400000000, -0.0002091900000000, 0.0004712800000000 ] - [ 0.0009631600000000, 0.0000770800000000, 0.0004261300000000 ] - [ -0.0830462400000000, 0.0728484300000000, 0.0462267600000000 ] - [ 0.0002847600000000, -0.0008233600000000, 0.0031221600000000 ] - [ -0.0003767000000000, 0.0010534600000000, 0.0003102900000000 ] - [ -0.0002645300000000, 0.0006324000000000, 0.0007805000000000 ] - [ -0.0001161600000000, -0.0062035200000000, 0.0012777300000000 ] - [ 0.0117605300000000, -0.0053379800000000, -0.0024873900000000 ] - [ -0.0003192300000000, -0.0014825800000000, -0.0003717000000000 ] - [ -0.0004673400000000, -0.0023620200000000, -0.0001594700000000 ] - [ -0.0002700800000000, 0.0051802700000000, -0.0015265500000000 ] - [ 0.0008995300000000, 0.0007508600000000, -0.0007496600000000 ] - [ -0.0002479200000000, 0.0004834300000000, -0.0006085200000000 ] - [ -0.0002975800000000, 0.0008277600000000, -0.0008156000000000 ] - [ 0.0000151400000000, -0.0003294500000000, 0.0000345700000000 ] - [ 0.0017670200000000, 0.0068996000000000, 0.0012339900000000 ] - [ -0.0006025000000000, 0.0003795100000000, -0.0004464700000000 ] - [ 0.0006486800000000, 0.0011211700000000, -0.0001655700000000 ] - [ 0.0004163700000000, 0.0004934100000000, 0.0002861700000000 ] - [ 0.0001613500000000, 0.0002762200000000, 0.0005224500000000 ] - [ -0.0016883600000000, -0.0004749300000000, -0.0004870500000000 ] - [ -0.0005285000000000, 0.0011116400000000, -0.0001872700000000 ] - [ 0.0000139900000000, -0.0003248400000000, 0.0002879600000000 ] - [ -0.0002153900000000, 0.0000773200000000, -0.0002940900000000 ] - [ -0.0000365600000000, 0.0004702400000000, 0.0000475600000000 ] - [ 0.0002171800000000, 0.0046104300000000, 0.0008389000000000 ] - [ 0.0001615500000000, -0.0002614400000000, -0.0001614100000000 ] - [ 0.0010653900000000, -0.0010250000000000, 0.0020197700000000 ] - [ 0.0006990200000000, -0.0002235500000000, -0.0008140100000000 ] - [ -0.0004567800000000, 0.0001553700000000, 0.0006911100000000 ] - [ 0.0001519100000000, -0.0007937400000000, -0.0003414700000000 ] - [ -0.0037994500000000, 0.0030993000000000, 0.0014905400000000 ] - [ 0.0010209200000000, -0.0006808300000000, 0.0004807700000000 ] - [ 0.0012610000000000, -0.0029381300000000, -0.0006467300000000 ] - [ 0.0003068000000000, -0.0007809600000000, 0.0006133600000000 ] - [ 0.0000218600000000, 0.0002520200000000, 0.0000734500000000 ] - [ 0.0001873100000000, -0.0008720200000000, -0.0002064700000000 ] - [ -0.0004632700000000, -0.0006432100000000, 0.0004975800000000 ] - [ -0.0000645300000000, -0.0002511600000000, 0.0007874500000000 ] - [ 0.0003381200000000, -0.0006767000000000, -0.0001878400000000 ] - [ -0.0002602400000000, -0.0000307900000000, -0.0001126700000000 ] - [ -0.0003453400000000, 0.0009636500000000, -0.0001438100000000 ] - [ -0.0002999800000000, -0.0007981200000000, 0.0000987900000000 ] - [ -0.0003683000000000, -0.0013924800000000, -0.0004695700000000 ] - [ -0.0001872700000000, -0.0010034100000000, -0.0004245000000000 ] - [ -0.0000119800000000, -0.0007584000000000, -0.0005837500000000 ] - [ -0.0007198900000000, 0.0011671900000000, -0.0000526000000000 ] - [ 0.0005894000000000, -0.0003565800000000, 0.0002521300000000 ] - [ -0.0037808600000000, -0.0021424000000000, 0.0002385000000000 ] - [ 0.0001200500000000, -0.0008529600000000, 0.0004133700000000 ] - [ -0.0004614300000000, -0.0044062900000000, 0.0008567400000000 ] - [ -0.0002368900000000, 0.0004076100000000, 0.0004597900000000 ]- atom: 55 displacement: [ -0.0019074858084428, 0.0000000000000000, 0.0098163892491379 ] forces: - [ 0.0025392900000000, 0.0022932500000000, 0.0004155800000000 ] - [ -0.0034040700000000, -0.0013212300000000, 0.0012592400000000 ] - [ 0.0017013100000000, -0.0002222100000000, -0.0022233000000000 ] - [ -0.0005082500000000, 0.0008107200000000, 0.0003912500000000 ] - [ 0.0000326900000000, -0.0001854700000000, 0.0004973800000000 ] - [ 0.0002020800000000, 0.0002147400000000, -0.0001813000000000 ] - [ 0.0001221300000000, -0.0001083000000000, 0.0002083500000000 ] - [ 0.0001484200000000, -0.0014875700000000, -0.0009860900000000 ] - [ 0.0000717000000000, -0.0002347400000000, -0.0001364000000000 ] - [ 0.0012429500000000, -0.0003023700000000, 0.0021761900000000 ] - [ -0.0188770000000000, 0.0023548500000000, 0.0167701200000000 ] - [ 0.0000388200000000, 0.0000092500000000, -0.0005797700000000 ] - [ -0.0003860400000000, -0.0000956800000000, 0.0012012100000000 ] - [ 0.0001920100000000, -0.0006678500000000, -0.0006393100000000 ] - [ -0.0026749000000000, 0.0010362600000000, -0.0123389700000000 ] - [ 0.0001589100000000, -0.0001605900000000, -0.0001484700000000 ] - [ 0.0001251800000000, 0.0000314600000000, -0.0006221900000000 ] - [ -0.0002286700000000, -0.0006033600000000, 0.0000728500000000 ] - [ 0.0003034200000000, -0.0001126900000000, 0.0004224700000000 ] - [ -0.0000205600000000, -0.0008781200000000, -0.0014109800000000 ] - [ 0.0011509600000000, -0.0003369800000000, 0.0006233200000000 ] - [ -0.0005323200000000, -0.0001269700000000, 0.0003846000000000 ] - [ 0.0000101800000000, 0.0001179200000000, -0.0002705400000000 ] - [ -0.0050043600000000, -0.0003601300000000, 0.0051185300000000 ] - [ 0.0015052400000000, 0.0003486900000000, 0.0002146600000000 ] - [ 0.0002389700000000, 0.0005658200000000, -0.0015299600000000 ] - [ 0.0001260400000000, 0.0003134800000000, -0.0005134700000000 ] - [ -0.0823718200000000, 0.0463191300000000, 0.0742192600000000 ] - [ -0.0014369400000000, -0.0042158500000000, 0.0025149900000000 ] - [ -0.0003431000000000, 0.0015247500000000, -0.0018943200000000 ] - [ -0.0000244100000000, 0.0007211700000000, -0.0007597900000000 ] - [ -0.0005671100000000, -0.0008309100000000, 0.0005305800000000 ] - [ -0.0003720800000000, -0.0008818200000000, 0.0002838500000000 ] - [ 0.0005018700000000, -0.0003795900000000, -0.0000114200000000 ] - [ -0.0014646100000000, -0.0010847200000000, -0.0046143600000000 ] - [ 0.0003071700000000, 0.0003470500000000, 0.0004827400000000 ] - [ 0.0008037800000000, -0.0007269100000000, 0.0003707000000000 ] - [ 0.0001913800000000, -0.0005040400000000, 0.0002586100000000 ] - [ -0.0004654300000000, 0.0000154400000000, -0.0001854800000000 ] - [ 0.0007480100000000, 0.0062298700000000, -0.0000138200000000 ] - [ 0.0000757400000000, -0.0002363200000000, -0.0011219000000000 ] - [ -0.0005143600000000, 0.0006228700000000, 0.0000257600000000 ] - [ -0.0003826900000000, -0.0011309300000000, 0.0037461400000000 ] - [ 0.0000519100000000, -0.0007764000000000, 0.0002327600000000 ] - [ -0.0000642100000000, 0.0002262900000000, -0.0002880400000000 ] - [ 0.0001057000000000, -0.0002203900000000, -0.0000346300000000 ] - [ -0.0015571800000000, 0.0102463200000000, -0.0042655700000000 ] - [ -0.0004487600000000, 0.0003630200000000, 0.0000716600000000 ] - [ 0.0005221200000000, -0.0004438600000000, -0.0004186500000000 ] - [ 0.0015468000000000, 0.0012825000000000, 0.0000922400000000 ] - [ 0.0000607600000000, -0.0010021700000000, 0.0055635400000000 ] - [ 0.0000826200000000, 0.0001080800000000, 0.0000723800000000 ] - [ 0.0007468900000000, -0.0005631200000000, 0.0007957800000000 ] - [ -0.0002872800000000, 0.0000834400000000, -0.0002455500000000 ] - [ 0.1301068700000000, -0.0593506500000000, -0.0942842300000000 ] - [ 0.0005179400000000, -0.0007179900000000, -0.0004043600000000 ] - [ 0.0007974000000000, -0.0006918100000000, -0.0003607900000000 ] - [ -0.0003965700000000, 0.0001659500000000, 0.0008786200000000 ] - [ 0.0006809900000000, 0.0007937300000000, -0.0008238300000000 ] - [ -0.0071124400000000, 0.0070038600000000, -0.0027261300000000 ] - [ -0.0005183000000000, -0.0000546800000000, 0.0004743400000000 ] - [ -0.0001379200000000, 0.0009022000000000, -0.0002140800000000 ] - [ -0.0099022800000000, -0.0008696700000000, 0.0160485600000000 ] - [ -0.0009680100000000, 0.0001010300000000, -0.0009405800000000 ] - [ -0.0001293200000000, -0.0004210800000000, 0.0003668200000000 ] - [ 0.0008604400000000, -0.0004791300000000, 0.0020246100000000 ] - [ -0.0000949900000000, 0.0001564200000000, 0.0005058900000000 ] - [ -0.0043002000000000, -0.0001505400000000, -0.0071696500000000 ] - [ -0.0001346300000000, 0.0000489200000000, -0.0011100600000000 ] - [ -0.0003823500000000, 0.0002997500000000, 0.0006106900000000 ] - [ -0.0004125000000000, -0.0002212200000000, 0.0001008100000000 ] - [ 0.0001343000000000, 0.0002079800000000, 0.0008946800000000 ] - [ -0.0014811900000000, -0.0015376000000000, -0.0009227200000000 ] - [ 0.0001323000000000, 0.0001217600000000, 0.0011177600000000 ] - [ -0.0001298400000000, 0.0001815000000000, 0.0003249300000000 ] - [ -0.0002689300000000, 0.0001404100000000, -0.0003266600000000 ] - [ -0.0007859500000000, -0.0000931500000000, 0.0000500500000000 ] - [ 0.0084530300000000, -0.0005208900000000, 0.0015960400000000 ] - [ -0.0001518500000000, 0.0002162800000000, -0.0003288000000000 ] - [ 0.0002058300000000, 0.0003845900000000, -0.0014109100000000 ] - [ 0.0000358700000000, -0.0000785400000000, -0.0006187400000000 ] - [ 0.0001498100000000, -0.0006028100000000, 0.0012714800000000 ] - [ -0.0000783200000000, -0.0001395600000000, -0.0002140700000000 ] - [ -0.0096330200000000, -0.0057823200000000, 0.0009518500000000 ] - [ 0.0003349800000000, -0.0003805500000000, 0.0001992200000000 ] - [ 0.0001252000000000, 0.0011696700000000, 0.0003942500000000 ] - [ -0.0000736000000000, -0.0002714600000000, 0.0006274300000000 ] - [ -0.0004598500000000, 0.0004538400000000, -0.0000056600000000 ] - [ 0.0001780000000000, 0.0001125600000000, 0.0002990100000000 ] - [ -0.0001229500000000, 0.0004329100000000, 0.0008917200000000 ] - [ -0.0009740000000000, -0.0002017400000000, 0.0006589300000000 ] - [ -0.0001782300000000, 0.0004310200000000, -0.0004032200000000 ] - [ -0.0003429800000000, -0.0002108900000000, -0.0000149800000000 ] - [ -0.0006820700000000, 0.0004267600000000, -0.0003783800000000 ] - [ -0.0003323000000000, -0.0003501500000000, -0.0000634100000000 ] - [ 0.0008208800000000, 0.0006074700000000, -0.0008823600000000 ] - [ 0.0000973900000000, 0.0002275000000000, -0.0000044500000000 ] - [ -0.0002702800000000, -0.0002982400000000, -0.0006208900000000 ] - [ 0.0001967800000000, 0.0010970700000000, 0.0011203900000000 ] - [ 0.0003519000000000, 0.0005101200000000, 0.0000307500000000 ] - [ 0.0013295400000000, -0.0012123100000000, -0.0020398000000000 ] - [ 0.0003872700000000, 0.0004564700000000, 0.0000271700000000 ] - [ 0.0007982100000000, 0.0017801700000000, -0.0003897600000000 ] - [ 0.0000410300000000, 0.0002219300000000, 0.0016101000000000 ]- atom: 55 displacement: [ 0.0019074858084428, 0.0000000000000000, -0.0098163892491379 ] forces: - [ -0.0021032000000000, -0.0025105900000000, -0.0003354900000000 ] - [ 0.0030117100000000, 0.0015993200000000, -0.0012628500000000 ] - [ -0.0012469000000000, 0.0004312500000000, 0.0023287800000000 ] - [ 0.0000435700000000, -0.0010119900000000, -0.0004903700000000 ] - [ 0.0004182600000000, -0.0000243900000000, -0.0004061300000000 ] - [ -0.0006570600000000, -0.0000074200000000, 0.0000879400000000 ] - [ 0.0003297100000000, 0.0003160200000000, -0.0001124900000000 ] - [ -0.0005975800000000, 0.0012775900000000, 0.0008867400000000 ] - [ 0.0004306300000000, 0.0005537200000000, 0.0001166200000000 ] - [ -0.0017366600000000, 0.0006195600000000, -0.0021346200000000 ] - [ 0.0197999400000000, -0.0018517500000000, -0.0162658800000000 ] - [ 0.0002381900000000, -0.0005087700000000, 0.0011645600000000 ] - [ 0.0008997200000000, -0.0002299400000000, -0.0012326900000000 ] - [ -0.0006979700000000, 0.0003517900000000, 0.0006571000000000 ] - [ 0.0024289300000000, -0.0005462100000000, 0.0117997500000000 ] - [ -0.0004509000000000, -0.0003334300000000, -0.0004376100000000 ] - [ 0.0003650700000000, 0.0002886600000000, 0.0006012200000000 ] - [ -0.0002699900000000, 0.0009298800000000, -0.0000501900000000 ] - [ -0.0000227900000000, 0.0006071500000000, 0.0001619100000000 ] - [ 0.0003165400000000, 0.0003830400000000, 0.0020004500000000 ] - [ -0.0006563200000000, 0.0000113800000000, -0.0006476000000000 ] - [ 0.0000382500000000, -0.0001955300000000, -0.0003710200000000 ] - [ -0.0002989100000000, 0.0003789600000000, -0.0003189400000000 ] - [ 0.0047327100000000, -0.0001554400000000, -0.0056861300000000 ] - [ -0.0010650700000000, 0.0000115400000000, -0.0003530900000000 ] - [ 0.0002144400000000, -0.0009427000000000, 0.0013940500000000 ] - [ -0.0001747100000000, 0.0005506000000000, -0.0002468100000000 ] - [ 0.0860147300000000, -0.0475157600000000, -0.0746468200000000 ] - [ 0.0009937400000000, 0.0038965400000000, -0.0023871300000000 ] - [ 0.0003815600000000, -0.0023557300000000, 0.0026577800000000 ] - [ -0.0004331000000000, -0.0003636500000000, 0.0008937000000000 ] - [ 0.0005190800000000, -0.0000386500000000, -0.0012878700000000 ] - [ 0.0008180700000000, 0.0012334900000000, -0.0004149900000000 ] - [ -0.0000628900000000, 0.0000216200000000, -0.0001231400000000 ] - [ 0.0014670300000000, 0.0019415400000000, 0.0038124200000000 ] - [ -0.0002623800000000, 0.0005149400000000, 0.0002782100000000 ] - [ -0.0012541800000000, 0.0003679700000000, -0.0002373700000000 ] - [ -0.0001473900000000, -0.0003624700000000, 0.0005057100000000 ] - [ 0.0000250500000000, 0.0003420600000000, 0.0003205700000000 ] - [ -0.0008036900000000, -0.0071198600000000, -0.0007361300000000 ] - [ -0.0010627900000000, -0.0005765100000000, 0.0008540000000000 ] - [ -0.0004689900000000, 0.0001963800000000, -0.0002908300000000 ] - [ 0.0003788100000000, 0.0012245200000000, -0.0031938800000000 ] - [ -0.0003790600000000, 0.0008702000000000, -0.0003603700000000 ] - [ -0.0002611100000000, -0.0003116300000000, 0.0001539400000000 ] - [ 0.0003797800000000, -0.0005593200000000, 0.0000028400000000 ] - [ 0.0015505800000000, -0.0099093000000000, 0.0037897600000000 ] - [ 0.0007732600000000, -0.0002784600000000, 0.0000638700000000 ] - [ 0.0000633900000000, -0.0000489700000000, -0.0010261900000000 ] - [ -0.0010495900000000, -0.0004961400000000, -0.0001205700000000 ] - [ -0.0000634500000000, 0.0005582000000000, -0.0060847700000000 ] - [ -0.0000731600000000, -0.0005222900000000, 0.0004461500000000 ] - [ 0.0002411000000000, -0.0002591800000000, -0.0005278900000000 ] - [ 0.0008474300000000, -0.0007134000000000, 0.0004585500000000 ] - [ -0.1343685600000000, 0.0607530600000000, 0.0969419700000000 ] - [ -0.0010079200000000, 0.0014890200000000, 0.0004286100000000 ] - [ -0.0004673700000000, 0.0006034700000000, 0.0004922300000000 ] - [ -0.0001928100000000, 0.0003297200000000, 0.0005673500000000 ] - [ -0.0012909300000000, -0.0013078800000000, 0.0022674000000000 ] - [ 0.0071115500000000, -0.0069330900000000, 0.0021163800000000 ] - [ -0.0000416100000000, -0.0005650800000000, -0.0006888300000000 ] - [ -0.0004246700000000, -0.0002739200000000, 0.0000017700000000 ] - [ 0.0096398000000000, 0.0000966300000000, -0.0162784000000000 ] - [ 0.0015649600000000, 0.0003932400000000, -0.0005039200000000 ] - [ 0.0001342800000000, 0.0003475000000000, -0.0009287300000000 ] - [ -0.0011699200000000, -0.0002213200000000, -0.0033426100000000 ] - [ 0.0001023400000000, 0.0002646000000000, 0.0000186400000000 ] - [ 0.0053097600000000, 0.0009850700000000, 0.0074831300000000 ] - [ -0.0001345900000000, 0.0006478100000000, -0.0002089300000000 ] - [ 0.0009495600000000, 0.0003276200000000, -0.0003983700000000 ] - [ 0.0004168700000000, 0.0001451400000000, 0.0004598800000000 ] - [ 0.0001456000000000, 0.0004880100000000, 0.0004248000000000 ] - [ 0.0005042500000000, 0.0007220000000000, 0.0006599800000000 ] - [ -0.0011137400000000, 0.0006928400000000, -0.0013722300000000 ] - [ 0.0001327500000000, -0.0001068600000000, 0.0002352200000000 ] - [ -0.0000525500000000, -0.0000531600000000, 0.0001963000000000 ] - [ 0.0004642300000000, 0.0000062100000000, -0.0001812200000000 ] - [ -0.0079683600000000, -0.0002520900000000, -0.0015630700000000 ] - [ 0.0001465200000000, 0.0002016500000000, -0.0001937700000000 ] - [ 0.0001175900000000, -0.0003052600000000, 0.0015514700000000 ] - [ 0.0005648300000000, -0.0004180700000000, -0.0008271700000000 ] - [ 0.0003382300000000, 0.0013878800000000, -0.0013141300000000 ] - [ 0.0000717300000000, -0.0002791300000000, -0.0003077400000000 ] - [ 0.0096085600000000, 0.0053506000000000, -0.0004564900000000 ] - [ 0.0006484000000000, -0.0004392000000000, 0.0000680200000000 ] - [ 0.0004362600000000, -0.0018095800000000, -0.0001845300000000 ] - [ 0.0003504900000000, -0.0004257000000000, 0.0006913200000000 ] - [ -0.0000244000000000, 0.0003247800000000, 0.0000363900000000 ] - [ 0.0001454900000000, -0.0001992700000000, -0.0001668500000000 ] - [ -0.0004794200000000, 0.0000642000000000, 0.0005543600000000 ] - [ 0.0003808700000000, -0.0002934500000000, 0.0007870000000000 ] - [ 0.0001788400000000, -0.0003558000000000, -0.0001593100000000 ] - [ -0.0002139700000000, -0.0004154300000000, -0.0001984800000000 ] - [ 0.0001260300000000, 0.0002019700000000, 0.0001652500000000 ] - [ -0.0001554900000000, -0.0004303500000000, 0.0000942500000000 ] - [ -0.0002270700000000, -0.0001115200000000, -0.0005630800000000 ] - [ -0.0001022100000000, -0.0003033000000000, -0.0005562200000000 ] - [ -0.0000031400000000, -0.0003977900000000, -0.0006969100000000 ] - [ -0.0001974900000000, -0.0006698000000000, -0.0005902000000000 ] - [ 0.0006341500000000, 0.0003033700000000, 0.0002349300000000 ] - [ -0.0016090200000000, 0.0019235900000000, 0.0007179700000000 ] - [ 0.0001714500000000, 0.0001734800000000, 0.0001836600000000 ] - [ -0.0007998100000000, -0.0018516700000000, 0.0009478800000000 ] - [ 0.0002283000000000, 0.0004668500000000, -0.0002917200000000 ]